data_wl-2cl5br_sq
# start Validation Reply Form
_vrf_PLAT420_wl-2cl5br_sq
;
PROBLEM: D-H Without Acceptor O4 --H4A Please Check
RESPONSE: There are no acceptors nearby (no acceptors
are visible in the residual electron density maps).
;
_vrf_PLAT987_wl-2cl5br_sq
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: A BASF/TWIN Refinement was performed.
;
# end Validation Reply Form
_audit_creation_date 2018-06-03
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number '2018/3'
_audit_contact_author_address ?
_audit_contact_author_email ?
_audit_contact_author_name ''
_audit_contact_author_phone ?
_publ_contact_author_id_orcid ?
_publ_section_references
;
Bruker (2013). SAINT-Plus V8.34A Bruker AXS Inc., Madison, Wisconsin, USA. Bruker (2016). APEX2 Version 2016.5-1. Bruker AXS Inc., Madison, Wisconsin, USA. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Krause, L., Herbst-Irmer, R., Sheldrick, G. M., and Stalke, D., J. Appl. Cryst. (2015). 48, 1907-1913. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst., 40, 786-790; Palatinus, L. & van der Lee, A. (2008). J. Appl. Cryst. 41, 975-984; Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012). J. Appl. Cryst. 45, 575-580 Petricek,V., Dusek,M. & Palatinus,L.(2006). Jana2006. The crystallographic computing system. Institute of Physics, Praha, Czech Republic. Rigaku Oxford Diffraction, (2015), CrysAlisPro Software system, version 1.171.39.20a, Rigaku Corporation, Oxford, UK. Sheldrick, G.M. (2015). Acta Cryst. (2015). A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. (2015). C71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. Spek, A. L. (2015). Acta Cryst. C71, 9-18.
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
(2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety
'C90 H65 Br4 Cl4 N O9 Rh2, C92 H66 Br4 Cl4 N2 O8 Rh2'
_chemical_formula_sum 'C182 H131 Br8 Cl8 N3 O17 Rh4'
_chemical_formula_weight 3966.41
_chemical_absolute_configuration ad
_chemical_melting_point ?
_chemical_oxdiff_formula 'C350 H462 O112 Cl56 Br28 Rh28 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Br' 'Br' -0.6763 1.2805
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Rh' 'Rh' 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system 'monoclinic'
_space_group_IT_number 4
_space_group_name_H-M_alt 'P 1 21 1'
_space_group_name_Hall 'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a 21.4690(3)
_cell_length_b 17.1974(3)
_cell_length_c 29.1637(4)
_cell_angle_alpha 90
_cell_angle_beta 106.965(2)
_cell_angle_gamma 90
_cell_volume 10299.0(3)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 49303
_cell_measurement_temperature 100.3(5)
_cell_measurement_theta_max 72.4860
_cell_measurement_theta_min 2.3110
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 5.741
_exptl_absorpt_correction_T_max 0.486
_exptl_absorpt_correction_T_min 0.028
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33a (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour green
_exptl_crystal_colour_primary green
_exptl_crystal_density_diffrn 1.279
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description needle
_exptl_crystal_F_000 3952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 11 -5 0.1546
0 -11 5 0.1546
14 -1 -3 0.0620
-14 1 3 0.0620
0 0 -18 0.0421
0 0 18 0.0421
-11 -6 10 0.1058
11 6 -10 0.1058
-14 0 5 0.0560
14 0 -5 0.0560
11 7 -6 0.1066
-11 -7 6 0.1066
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max 0.344
_exptl_crystal_size_mid 0.112
_exptl_crystal_size_min 0.084
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0178 10.9345 -5.0217 0.2019 0.7985 0.5979
0.0178 -10.9345 5.0217 -0.2019 -0.7985 -0.5979
14.0078 -1.0152 -3.0171 -0.1710 -0.6756 0.7436
-14.0078 1.0152 3.0171 0.1710 0.6756 -0.7436
-0.0115 -0.0730 -17.9934 0.9913 0.0346 0.0712
0.0115 0.0730 17.9934 -0.9913 -0.0346 -0.0712
-10.9922 -5.9292 10.0251 -0.2413 0.0295 -0.9711
10.9922 5.9292 -10.0251 0.2413 -0.0295 0.9711
-14.0052 0.0274 5.0185 0.0675 0.6000 -0.8040
14.0052 -0.0274 -5.0185 -0.0675 -0.6000 0.8040
10.9934 6.9413 -6.0288 0.0143 0.0346 1.0078
-10.9934 -6.9413 6.0288 -0.0143 -0.0346 -1.0078
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0704
_diffrn_reflns_av_unetI/netI 0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 35
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_number 121262
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 68.249
_diffrn_reflns_theta_min 2.152
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100(2)
_diffrn_detector HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
--------------------------------------------------------------------------
1 \w 51.00 77.00 0.50 3.00 -- 47.12-125.00 -90.00 52
2 \w 41.00 95.00 0.50 3.00 -- 47.12-125.00 -30.00 108
3 \w 35.00 112.00 0.50 7.21 -- 103.57-125.00 0.00 154
4 \w -115.00 -70.00 0.50 7.21 -- -47.12-125.00 0.00 90
5 \w 73.00 99.00 0.50 7.21 -- 103.57 -99.00 60.00 52
6 \w 31.00 72.00 0.50 7.21 -- 103.57 -99.00-150.00 82
7 \w 31.00 57.00 0.50 7.21 -- 103.57 -99.00 60.00 52
8 \w 38.00 110.00 0.50 7.21 -- 103.57 -99.00 150.00 144
9 \w -151.00 -85.00 0.50 7.21 -- -88.50 -99.00 -60.00 132
10 \w 43.00 101.00 0.50 7.21 -- 103.57 -77.00 0.00 116
11 \w 31.00 105.00 0.50 7.21 -- 103.57 -77.00-120.00 148
12 \w 50.00 87.00 0.50 7.21 -- 103.57 -73.00-149.00 74
13 \w -10.00 68.00 0.50 7.21 -- 47.12 -73.00-149.00 156
14 \w -118.00 -28.00 0.50 7.21 -- -47.12 -73.00-149.00 180
15 \w -146.00-120.00 0.50 7.21 -- -88.50 -73.00-149.00 52
16 \w 31.00 81.00 0.50 7.21 -- 103.57 -57.00 0.00 100
17 \w 31.00 56.00 0.50 7.21 -- 103.57 -57.00 90.00 50
18 \w -128.00 -77.00 0.50 7.21 -- -88.50 -38.00 90.00 102
19 \w -154.00 -74.00 0.50 7.21 -- -88.50 -38.00 60.00 160
20 \w -157.00 -77.00 0.50 7.21 -- -88.50 -38.00 30.00 160
21 \w 30.00 118.00 0.50 7.21 -- 103.57 -19.00-150.00 176
22 \w -116.00 -74.00 0.50 7.21 -- -88.50 -19.00 90.00 84
23 \w -159.00-123.00 0.50 7.21 -- -88.50 -19.00 90.00 72
24 \w -58.00 28.00 0.50 7.21 -- -47.12 19.00 0.00 172
25 \w 152.00 177.00 0.50 7.21 -- 103.57 38.00-120.00 50
26 \w 106.00 132.00 0.50 7.21 -- 103.57 38.00-120.00 52
27 \w 92.00 117.00 0.50 7.21 -- 103.57 38.00-180.00 50
28 \w -47.00 -22.00 0.50 7.21 -- -88.50 38.00 -90.00 50
29 \w -101.00 -67.00 0.50 7.21 -- -88.50 38.00 -90.00 68
30 \w 33.00 84.00 0.50 7.21 -- 47.12 57.00-150.00 102
31 \w 82.00 176.00 0.50 7.21 -- 103.57 73.00 -19.00 188
32 \w 48.00 73.00 0.50 7.21 -- 47.12 73.00 -19.00 50
33 \w -47.00 11.00 0.50 7.21 -- -47.12 73.00 -19.00 116
34 \w -57.00 -16.00 0.50 7.21 -- -88.50 73.00 -19.00 82
35 \w 139.00 165.00 0.50 7.21 -- 103.57 125.00 60.00 52
36 \w 98.00 123.00 0.50 7.21 -- 103.57 125.00 60.00 50
37 \w -50.00 -17.00 0.50 7.21 -- -88.50 125.00-150.00 66
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0245598000
_diffrn_orient_matrix_UB_12 -0.0068574000
_diffrn_orient_matrix_UB_13 -0.0550512000
_diffrn_orient_matrix_UB_21 -0.0434837000
_diffrn_orient_matrix_UB_22 0.0719489000
_diffrn_orient_matrix_UB_23 -0.0021849000
_diffrn_orient_matrix_UB_31 0.0560074000
_diffrn_orient_matrix_UB_32 0.0528385000
_diffrn_orient_matrix_UB_33 -0.0042044000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_current 1.0
_diffrn_source_type 'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage 50
_reflns_Friedel_coverage 0.902
_reflns_Friedel_fraction_full 0.970
_reflns_Friedel_fraction_max 0.964
_reflns_number_gt 30571
_reflns_number_total 36989
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 68.13
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences. Completness statistics refer to single and
composite reflections containing twin component 1 only.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.33a (Rigaku OD, 2017)'
_computing_data_collection 'CrysAlisPro 1.171.39.33a (Rigaku OD, 2017)'
_computing_data_reduction 'CrysAlisPro 1.171.39.33a (Rigaku OD, 2017)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max 2.315
_refine_diff_density_min -2.101
_refine_diff_density_rms 0.121
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.066(12)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.079
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 2131
_refine_ls_number_reflns 36989
_refine_ls_number_restraints 4101
_refine_ls_R_factor_all 0.0935
_refine_ls_R_factor_gt 0.0813
_refine_ls_restrained_S_all 1.225
_refine_ls_shift/su_max 0.010
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1417P)^2^+19.4469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2229
_refine_ls_wR_factor_ref 0.2353
_refine_special_details
;
Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.934(12)
0.066(12)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
Rh2-O1_12 \\sim Rh2-O1_4
with sigma of 0.002
Rh1-O2_4 \\sim Rh1-O2_12
with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C23_10) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C21_2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(Br1_8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C4_8) \\sim Ueq, Uanis(C9_8) \\sim Ueq, Uanis(C8_8) \\sim Ueq,
Uanis(C7_8) \\sim Ueq, Uanis(C6_8) \\sim Ueq, Uanis(C5_8) \\sim Ueq,
Uanis(Cl1_8) \\sim Ueq, Uanis(Br1_8) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C18_7) \\sim Ueq, Uanis(C19_7) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C23_11) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C11_4) = Uanis(C11_12)
Uanis(C15_12) = Uanis(C15_4)
Uanis(C22_4) = Uanis(C22_12)
Uanis(C18_12) = Uanis(C18_4)
Uanis(C17_12) = Uanis(C17_4)
Uanis(C21_12) = Uanis(C21_4)
Uanis(C10_4) = Uanis(C10_12)
Uanis(Cl1_12) = Uanis(Cl1_4)
Uanis(C5_12) = Uanis(C5_4)
Uanis(C6_12) = Uanis(C7_4)
Uanis(C1_4) = Uanis(C1_12)
Uanis(C2_4) = Uanis(C2_12)
Uanis(O2_12) = Uanis(O2_4)
Uanis(O1_12) = Uanis(O1_4)
Uanis(C3_12) = Uanis(C3_4)
Uanis(Br1_12) = Uanis(Br1_4)
Uanis(C7_12) = Uanis(C8_4)
Uanis(C6_12) = Uanis(C6_4)
5. Rigid body (RIGU) restrains
C1_8, Br1_8, C8_8, C7_8, C9_8, C6_8, C4_8, C5_8, C2_8, Cl1_8, C3_8, C10_8,
O1_8, O2_8, C11_8, C17_8, C12_8, C16_8, C18_8, C22_8, C13_8, C15_8, C19_8,
C21_8, C14_8, C20_8, Br1_8, C8_8, C8_8, C7_8, C9_8, C8_8, C7_8, C6_8, C9_8,
C4_8, C6_8, C5_8, C4_8, C2_8, C5_8, C4_8, Cl1_8, C5_8, C2_8, C1_8, C3_8, C2_8,
C2_8, C10_8, O1_8, C1_8, O2_8, C1_8, C3_8, C10_8, C3_8, C11_8, C3_8, C17_8,
C12_8, C11_8, C16_8, C11_8, C18_8, C17_8, C22_8, C17_8, C13_8, C12_8, C16_8,
C15_8, C19_8, C18_8, C22_8, C21_8, C14_8, C13_8, C15_8, C14_8, C20_8, C19_8,
C21_8, C20_8
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C15_7, Br1_7, C8_7, C7_7, C9_7, C6_7, C4_7, C5_7, C2_7, Cl1_7, C1_7, C3_7,
C10_7, O1_7, O2_7, C11_7, C17_7, C12_7, C16_7, C18_7, C22_7, C13_7, C19_7,
C21_7, C14_7, C20_7, Br1_7, C8_7, C8_7, C7_7, C9_7, C8_7, C7_7, C6_7, C9_7,
C4_7, C6_7, C5_7, C4_7, C2_7, C5_7, C4_7, Cl1_7, C5_7, C2_7, C1_7, C3_7, C2_7,
C2_7, C10_7, O1_7, C1_7, O2_7, C1_7, C3_7, C10_7, C3_7, C11_7, C3_7, C17_7,
C12_7, C11_7, C16_7, C11_7, C18_7, C17_7, C22_7, C17_7, C13_7, C12_7, C16_7,
C15_7, C19_7, C18_7, C22_7, C21_7, C14_7, C13_7, C15_7, C14_7, C20_7, C19_7,
C21_7, C20_7
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
Br1_6, C8_6, C7_6, C9_6, C6_6, C4_6, C5_6, C2_6, Cl1_6, C1_6, C3_6, C10_6,
O1_6, O2_6, C11_6, C17_6, C12_6, C16_6, C18_6, C22_6, C13_6, C15_6, C19_6,
C21_6, C14_6, C20_6, Br1_6, C8_6, C8_6, C7_6, C9_6, C8_6, C7_6, C6_6, C9_6,
C4_6, C6_6, C5_6, C4_6, C2_6, C5_6, C4_6, Cl1_6, C5_6, C2_6, C1_6, C3_6, C2_6,
C2_6, C10_6, O1_6, C1_6, O2_6, C1_6, C3_6, C10_6, C3_6, C11_6, C3_6, C17_6,
C12_6, C11_6, C16_6, C11_6, C18_6, C17_6, C22_6, C17_6, C13_6, C12_6, C16_6,
C15_6, C19_6, C18_6, C22_6, C21_6, C14_6, C13_6, C15_6, C14_6, C20_6, C19_6,
C21_6, C20_6
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C23_10, N1_10, C24_10, N1_10, C23_10, C24_10, C23_10
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
N1_9, C23_9, C24_9, N1_9, C23_9, C24_9, C23_9
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C3_3, Br1_3, C8_3, C7_3, C9_3, C6_3, C4_3, C5_3, C2_3, Cl1_3, C1_3, C10_3,
O1_3, O2_3, C11_3, C17_3, C12_3, C16_3, C18_3, C22_3, C13_3, C15_3, C19_3,
C21_3, C14_3, C20_3, Br1_3, C8_3, C8_3, C7_3, C9_3, C8_3, C7_3, C6_3, C9_3,
C4_3, C6_3, C5_3, C4_3, C2_3, C5_3, C4_3, Cl1_3, C5_3, C2_3, C1_3, C3_3, C2_3,
C2_3, C10_3, O1_3, C1_3, O2_3, C1_3, C3_3, C10_3, C3_3, C11_3, C3_3, C17_3,
C12_3, C11_3, C16_3, C11_3, C18_3, C17_3, C22_3, C17_3, C13_3, C12_3, C16_3,
C15_3, C19_3, C18_3, C22_3, C21_3, C14_3, C13_3, C15_3, C14_3, C20_3, C19_3,
C21_3, C20_3
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
Br1_5, Cl1_5, O1_5, O2_5, C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5,
C9_5, C10_5, C11_5, C12_5, C13_5, C14_5, C15_5, C16_5, C17_5, C18_5, C19_5,
C20_5, C21_5, C22_5
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C17_2, C22_2, C21_2, C20_2, C19_2, C18_2
with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
Br1_12, Cl1_12, O1_12, O2_12, C1_12, C2_12, C3_12, C4_12, C5_12, C6_12, H6_12,
C7_12, H7_12, C8_12, C9_12, H9_12, C10_12, H10A_12, H10B_12, C11_12, C12_12,
H12_12, C13_12, H13_12, C14_12, H14_12, C15_12, H15_12, C16_12, H16_12, C17_12,
C18_12, H18_12, C19_12, H19_12, C20_12, H20_12, C21_12, H21_12, C22_12, H22_12
with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
Br1_4, Cl1_4, O1_4, O2_4, C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, H6_4, C7_4,
H7_4, C8_4, C9_4, H9_4, C10_4, H10A_4, H10B_4, C11_4, C12_4, H12_4, C13_4,
H13_4, C14_4, H14_4, C15_4, H15_4, C16_4, H16_4, C17_4, C18_4, H18_4, C19_4,
H19_4, C20_4, H20_4, C21_4, H21_4, C22_4, H22_4
with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
C17_7, C22_7, C21_7, C20_7, C19_7, C18_7
with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
C3_7, C17_7
with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
N1_11, C23_11, C24_11
with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
6. Same fragment restrains
{Br1_2, Cl1_2, O1_2, O2_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2,
C9_2, C10_2, C11_2, C12_2, C13_2, C14_2, C15_2, C16_2, C17_2, C18_2, C19_2,
C20_2, C21_2, C22_2}
{Br1_3, Cl1_3, O1_3, O2_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3,
C9_3, C10_3, C11_3, C12_3, C13_3, C14_3, C15_3, C16_3, C17_3, C18_3, C19_3,
C20_3, C21_3, C22_3}
{Br1_4, Cl1_4, O1_4, O2_4, C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4,
C9_4, C10_4, C11_4, C12_4, C13_4, C14_4, C15_4, C16_4, C17_4, C18_4, C19_4,
C20_4, C21_4, C22_4}
{Br1_5, Cl1_5, O1_5, O2_5, C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5,
C9_5, C10_5, C11_5, C12_5, C13_5, C14_5, C15_5, C16_5, C17_5, C18_5, C19_5,
C20_5, C21_5, C22_5}
{Br1_6, Cl1_6, O1_6, O2_6, C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6,
C9_6, C10_6, C11_6, C12_6, C13_6, C14_6, C15_6, C16_6, C17_6, C18_6, C19_6,
C20_6, C21_6, C22_6}
{Br1_7, Cl1_7, O1_7, O2_7, C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7, C8_7,
C9_7, C10_7, C11_7, C12_7, C13_7, C14_7, C15_7, C16_7, C17_7, C18_7, C19_7,
C20_7, C21_7, C22_7}
{Br1_8, Cl1_8, O1_8, O2_8, C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C8_8,
C9_8, C10_8, C11_8, C12_8, C13_8, C14_8, C15_8, C16_8, C17_8, C18_8, C19_8,
C20_8, C21_8, C22_8}
{Br1_12, Cl1_12, O1_12, O2_12, C1_12, C2_12, C3_12, C4_12, C5_12, C6_12, C7_12,
C8_12, C9_12, C10_12, C11_12, C12_12, C13_12, C14_12, C15_12, C16_12, C17_12,
C18_12, C19_12, C20_12, C21_12, C22_12}
as
{Br1_1, Cl1_1, O1_1, O2_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1,
C9_1, C10_1, C11_1, C12_1, C13_1, C14_1, C15_1, C16_1, C17_1, C18_1, C19_1,
C20_1, C21_1, C22_1} sigma for 1-2: 0.001 1-3: 0.002
{N1_10, C23_10, C24_10}
{N1_11, C23_11, C24_11}
as
{N1_9, C23_9, C24_9} sigma for 1-2: 0.001 1-3: 0.002
7. Others
Sof(Br1)=Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=
Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10A)=
Sof(H10B)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=
Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=1-FVAR(1)
Sof(Br1)=Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=
Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10A)=
Sof(H10B)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=
Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=FVAR(1)
8.a Rotating group:
O4(H4A,H4B)
8.b Secondary CH2 refined with riding coordinates:
C10(H10A,H10B), C10(H10A,H10B), C10(H10A,H10B), C10(H10A,H10B), C10(H10A,
H10B), C10(H10A,H10B), C10(H10A,H10B), C10(H10A,H10B), C10(H10A,H10B)
8.c Aromatic/amide H refined with riding coordinates:
C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C6(H6), C7(H7), C9(H9),
C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
C21(H21), C22(H22), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C6(H6),
C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
C19(H19), C20(H20), C21(H21), C22(H22), C6(H6), C7(H7), C9(H9), C12(H12),
C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
C22(H22), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C6(H6), C7(H7),
C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
C20(H20), C21(H21), C22(H22), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13),
C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
8.d Idealised Me refined as rotating group:
C24(H24A,H24B,H24C), C24(H24A,H24B,H24C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh3 Rh 0.38196(5) 0.53426(9) 0.64091(3) 0.0480(2) Uani 1 1 d . . . . .
Rh4 Rh 0.28778(5) 0.61139(9) 0.60644(4) 0.0514(2) Uani 1 1 d . . . . .
O4 O 0.1997(6) 0.6889(8) 0.5752(5) 0.086(4) Uani 1 1 d . . . . .
H4A H 0.200775 0.739624 0.569983 0.130 Uiso 1 1 d GR . . . .
H4B H 0.158534 0.673096 0.566210 0.130 Uiso 1 1 d GR . . . .
Rh1 Rh 0.74562(5) 0.51614(10) 0.82082(3) 0.0566(3) Uani 1 1 d D . . . .
Rh2 Rh 0.82189(5) 0.45000(10) 0.88434(3) 0.0585(3) Uani 1 1 d D . . . .
N1_9 N 0.8939(6) 0.3871(10) 0.9432(5) 0.084(4) Uani 1 1 d D U . . .
C23_9 C 0.9296(8) 0.3563(13) 0.9715(6) 0.102(7) Uani 1 1 d D U . . .
C24_9 C 0.9743(10) 0.3193(17) 1.0128(8) 0.123(10) Uani 1 1 d D U . . .
H24A_9 H 1.001435 0.283301 1.002306 0.185 Uiso 1 1 calc GR . . . .
H24B_9 H 0.950000 0.291929 1.030653 0.185 Uiso 1 1 calc GR . . . .
H24C_9 H 1.000978 0.358155 1.032884 0.185 Uiso 1 1 calc GR . . . .
N1_10 N 0.6743(6) 0.5711(8) 0.7573(4) 0.066(3) Uani 1 1 d D U . . .
C23_10 C 0.6427(9) 0.5916(11) 0.7232(6) 0.086(4) Uani 1 1 d D U . . .
C24_10 C 0.5974(13) 0.6139(15) 0.6777(7) 0.125(9) Uani 1 1 d D U . . .
H24A_10 H 0.615260 0.600351 0.652146 0.188 Uiso 1 1 calc GR . . . .
H24B_10 H 0.590123 0.668985 0.677377 0.188 Uiso 1 1 calc GR . . . .
H24C_10 H 0.556882 0.587092 0.673352 0.188 Uiso 1 1 calc GR . . . .
Br1_3 Br 0.49239(9) 0.7484(2) 0.90847(8) 0.1104(9) Uani 1 1 d D U . . .
Cl1_3 Cl 0.79398(13) 0.7437(2) 0.92145(15) 0.0761(10) Uani 1 1 d D U . . .
O1_3 O 0.7781(4) 0.4999(4) 0.9299(2) 0.057(2) Uani 1 1 d D U . . .
O2_3 O 0.7237(4) 0.5846(5) 0.87277(17) 0.058(2) Uani 1 1 d D U . . .
C1_3 C 0.7456(3) 0.5613(4) 0.9159(2) 0.056(2) Uani 1 1 d D U . . .
C2_3 C 0.7232(3) 0.6064(3) 0.9527(2) 0.063(2) Uani 1 1 d D U . . .
C3_3 C 0.7626(3) 0.6083(4) 1.0066(2) 0.065(2) Uani 1 1 d D U . . .
C4_3 C 0.6839(3) 0.6770(3) 0.9319(3) 0.069(3) Uani 1 1 d D U . . .
C5_3 C 0.7117(3) 0.7426(4) 0.9188(5) 0.068(3) Uani 1 1 d D U . . .
C6_3 C 0.6757(4) 0.8115(5) 0.9023(6) 0.085(4) Uani 1 1 d D U . . .
H6_3 H 0.695475 0.854160 0.892786 0.103 Uiso 1 1 calc R . . . .
C7_3 C 0.6117(4) 0.8138(5) 0.9007(6) 0.087(4) Uani 1 1 d D U . . .
H7_3 H 0.587438 0.858728 0.890630 0.104 Uiso 1 1 calc R . . . .
C8_3 C 0.5830(3) 0.7496(5) 0.9140(5) 0.079(3) Uani 1 1 d D U . . .
C9_3 C 0.6181(3) 0.6818(5) 0.9299(5) 0.071(3) Uani 1 1 d D U . . .
H9_3 H 0.597705 0.639450 0.939154 0.085 Uiso 1 1 calc R . . . .
C10_3 C 0.7049(3) 0.5577(4) 0.9891(2) 0.065(3) Uani 1 1 d D U . . .
H10A_3 H 0.665966 0.572099 0.997541 0.078 Uiso 1 1 calc R . . . .
H10B_3 H 0.712378 0.502116 0.988532 0.078 Uiso 1 1 calc R . . . .
C11_3 C 0.8301(3) 0.5709(5) 1.0246(2) 0.067(3) Uani 1 1 d D U . . .
C12_3 C 0.8433(5) 0.5297(9) 1.0680(4) 0.084(4) Uani 1 1 d D U . . .
H12_3 H 0.811883 0.524970 1.084008 0.101 Uiso 1 1 calc R . . . .
C13_3 C 0.9050(5) 0.4959(9) 1.0865(4) 0.091(4) Uani 1 1 d D U . . .
H13_3 H 0.914321 0.467064 1.114666 0.109 Uiso 1 1 calc R . . . .
C14_3 C 0.9513(4) 0.5052(9) 1.0635(4) 0.088(4) Uani 1 1 d D U . . .
H14_3 H 0.993404 0.487160 1.077610 0.106 Uiso 1 1 calc R . . . .
C15_3 C 0.9362(5) 0.5408(11) 1.0200(5) 0.109(7) Uani 1 1 d D U . . .
H15_3 H 0.965844 0.539768 1.002313 0.131 Uiso 1 1 calc R . . . .
C16_3 C 0.8771(4) 0.5784(8) 1.0017(4) 0.072(4) Uani 1 1 d D U . . .
H16_3 H 0.869502 0.608453 0.974130 0.086 Uiso 1 1 calc R . . . .
C17_3 C 0.7587(3) 0.6811(4) 1.0342(3) 0.063(3) Uani 1 1 d D U . . .
C18_3 C 0.8073(5) 0.7358(7) 1.0444(6) 0.090(5) Uani 1 1 d D U . . .
H18_3 H 0.843654 0.727401 1.033820 0.107 Uiso 1 1 calc R . . . .
C19_3 C 0.8044(6) 0.8031(7) 1.0698(6) 0.089(5) Uani 1 1 d D U . . .
H19_3 H 0.838704 0.838335 1.076786 0.106 Uiso 1 1 calc R . . . .
C20_3 C 0.7505(6) 0.8171(8) 1.0843(7) 0.105(7) Uani 1 1 d D U . . .
H20_3 H 0.749534 0.860367 1.103271 0.126 Uiso 1 1 calc R . . . .
C21_3 C 0.6987(6) 0.7690(8) 1.0716(7) 0.109(7) Uani 1 1 d D U . . .
H21_3 H 0.660937 0.781226 1.079566 0.131 Uiso 1 1 calc R . . . .
C22_3 C 0.7019(5) 0.7010(7) 1.0465(6) 0.085(5) Uani 1 1 d D U . . .
H22_3 H 0.665997 0.668145 1.037685 0.102 Uiso 1 1 calc R . . . .
Br1_5 Br 0.68814(8) 0.79033(14) 0.76783(8) 0.0842(5) Uani 1 1 d D U . . .
Cl1_5 Cl 0.41293(13) 0.6613(2) 0.77498(12) 0.0630(8) Uani 1 1 d D U . . .
O1_5 O 0.3426(3) 0.7065(4) 0.6340(3) 0.057(2) Uani 1 1 d D U . . .
O2_5 O 0.4256(3) 0.6307(3) 0.6764(3) 0.055(2) Uani 1 1 d D U . . .
C1_5 C 0.3945(3) 0.6945(3) 0.6676(2) 0.055(2) Uani 1 1 d D U . . .
C2_5 C 0.4303(3) 0.7655(3) 0.6930(2) 0.058(2) Uani 1 1 d D U . . .
C3_5 C 0.3942(3) 0.8423(3) 0.6970(2) 0.065(2) Uani 1 1 d D U . . .
C4_5 C 0.4896(3) 0.7450(4) 0.7331(2) 0.055(2) Uani 1 1 d D U . . .
C5_5 C 0.4871(3) 0.6960(6) 0.7702(3) 0.061(3) Uani 1 1 d D U . . .
C6_5 C 0.5440(3) 0.6680(6) 0.8046(3) 0.063(3) Uani 1 1 d D U . . .
H6_5 H 0.541155 0.630139 0.826654 0.076 Uiso 1 1 calc R . . . .
C7_5 C 0.6028(3) 0.6977(7) 0.8046(4) 0.072(3) Uani 1 1 d D U . . .
H7_5 H 0.640364 0.683402 0.828391 0.087 Uiso 1 1 calc R . . . .
C8_5 C 0.6065(3) 0.7489(8) 0.7693(4) 0.073(4) Uani 1 1 d D U . . .
C9_5 C 0.5512(3) 0.7719(7) 0.7333(3) 0.067(3) Uani 1 1 d D U . . .
H9_5 H 0.555187 0.805385 0.709322 0.080 Uiso 1 1 calc R . . . .
C10_5 C 0.4299(3) 0.8333(4) 0.6610(2) 0.067(3) Uani 1 1 d D U . . .
H10A_5 H 0.470195 0.862130 0.666153 0.081 Uiso 1 1 calc R . . . .
H10B_5 H 0.404350 0.828700 0.627660 0.081 Uiso 1 1 calc R . . . .
C11_5 C 0.3197(3) 0.8462(4) 0.6804(3) 0.070(3) Uani 1 1 d D U . . .
C12_5 C 0.2914(4) 0.8965(9) 0.6421(5) 0.086(4) Uani 1 1 d D U . . .
H12_5 H 0.317214 0.924783 0.627391 0.103 Uiso 1 1 calc R . . . .
C13_5 C 0.2234(4) 0.9030(12) 0.6264(7) 0.117(8) Uani 1 1 d D U . . .
H13_5 H 0.203685 0.936621 0.601366 0.140 Uiso 1 1 calc R . . . .
C14_5 C 0.1859(4) 0.8603(10) 0.6474(6) 0.110(6) Uani 1 1 d D U . . .
H14_5 H 0.140897 0.866049 0.637429 0.132 Uiso 1 1 calc R . . . .
C15_5 C 0.2140(4) 0.8093(11) 0.6831(7) 0.106(6) Uani 1 1 d D U . . .
H15_5 H 0.187805 0.778222 0.695912 0.128 Uiso 1 1 calc R . . . .
C16_5 C 0.2810(4) 0.8030(10) 0.7007(6) 0.092(5) Uani 1 1 d D U . . .
H16_5 H 0.299679 0.769534 0.726012 0.110 Uiso 1 1 calc R . . . .
C17_5 C 0.4220(4) 0.8929(4) 0.7402(3) 0.074(3) Uani 1 1 d D U . . .
C18_5 C 0.4235(8) 0.8697(6) 0.7855(3) 0.084(4) Uani 1 1 d D U . . .
H18_5 H 0.405586 0.821840 0.789451 0.101 Uiso 1 1 calc R . . . .
C19_5 C 0.4507(9) 0.9150(7) 0.8257(3) 0.101(5) Uani 1 1 d D U . . .
H19_5 H 0.453090 0.896397 0.856066 0.121 Uiso 1 1 calc R . . . .
C20_5 C 0.4741(10) 0.9871(8) 0.8201(4) 0.122(7) Uani 1 1 d D U . . .
H20_5 H 0.494290 1.016667 0.847040 0.147 Uiso 1 1 calc R . . . .
C21_5 C 0.4682(12) 1.0159(7) 0.7760(4) 0.128(8) Uani 1 1 d D U . . .
H21_5 H 0.480752 1.066784 0.772517 0.154 Uiso 1 1 calc R . . . .
C22_5 C 0.4432(11) 0.9693(6) 0.7359(4) 0.113(7) Uani 1 1 d D U . . .
H22_5 H 0.440518 0.988879 0.705624 0.136 Uiso 1 1 calc R . . . .
Br1_6 Br 0.41651(8) 0.42903(16) 0.90568(5) 0.0850(6) Uani 1 1 d D U . . .
Cl1_6 Cl 0.23904(16) 0.3674(2) 0.69194(9) 0.0626(8) Uani 1 1 d D U . . .
O1_6 O 0.2657(4) 0.6036(4) 0.6688(2) 0.053(2) Uani 1 1 d D U . . .
O2_6 O 0.3405(3) 0.5083(5) 0.6950(3) 0.0514(19) Uani 1 1 d D U . . .
C1_6 C 0.2918(3) 0.5489(4) 0.6969(2) 0.052(3) Uani 1 1 d D U . . .
C2_6 C 0.2640(3) 0.5309(3) 0.73778(19) 0.055(2) Uani 1 1 d D U . . .
C3_6 C 0.1923(3) 0.5486(4) 0.7354(2) 0.061(2) Uani 1 1 d D U . . .
C4_6 C 0.2965(3) 0.4625(3) 0.76711(19) 0.050(2) Uani 1 1 d D U . . .
C5_6 C 0.2864(5) 0.3869(3) 0.7504(2) 0.054(2) Uani 1 1 d D U . . .
C6_6 C 0.3139(6) 0.3218(4) 0.7792(3) 0.063(3) Uani 1 1 d D U . . .
H6_6 H 0.306603 0.271675 0.766868 0.076 Uiso 1 1 calc R . . . .
C7_6 C 0.3512(6) 0.3343(4) 0.8252(3) 0.067(3) Uani 1 1 d D U . . .
H7_6 H 0.369483 0.292422 0.844620 0.081 Uiso 1 1 calc R . . . .
C8_6 C 0.3617(5) 0.4088(4) 0.8427(2) 0.061(3) Uani 1 1 d D U . . .
C9_6 C 0.3327(4) 0.4725(4) 0.8151(2) 0.053(2) Uani 1 1 d D U . . .
H9_6 H 0.337536 0.521906 0.828599 0.063 Uiso 1 1 calc R . . . .
C10_6 C 0.2457(3) 0.6003(4) 0.7618(2) 0.062(2) Uani 1 1 d D U . . .
H10A_6 H 0.257185 0.599830 0.796489 0.075 Uiso 1 1 calc R . . . .
H10B_6 H 0.248931 0.650882 0.747905 0.075 Uiso 1 1 calc R . . . .
C11_6 C 0.1435(3) 0.5788(5) 0.6894(2) 0.064(3) Uani 1 1 d D U . . .
C12_6 C 0.1025(7) 0.6395(9) 0.6950(3) 0.093(6) Uani 1 1 d D U . . .
H12_6 H 0.106056 0.660148 0.725153 0.112 Uiso 1 1 calc R . . . .
C13_6 C 0.0561(8) 0.6682(10) 0.6541(4) 0.119(8) Uani 1 1 d D U . . .
H13_6 H 0.030807 0.710990 0.656601 0.143 Uiso 1 1 calc R . . . .
C14_6 C 0.0479(8) 0.6338(11) 0.6107(4) 0.116(8) Uani 1 1 d D U . . .
H14_6 H 0.014680 0.650343 0.584262 0.139 Uiso 1 1 calc R . . . .
C15_6 C 0.0881(7) 0.5752(10) 0.6059(3) 0.095(6) Uani 1 1 d D U . . .
H15_6 H 0.083240 0.553711 0.575823 0.114 Uiso 1 1 calc R . . . .
C16_6 C 0.1361(5) 0.5470(7) 0.6451(2) 0.066(3) Uani 1 1 d D U . . .
H16_6 H 0.163100 0.506810 0.641335 0.079 Uiso 1 1 calc R . . . .
C17_6 C 0.1599(3) 0.4950(5) 0.7622(2) 0.061(3) Uani 1 1 d D U . . .
C18_6 C 0.1188(6) 0.4366(7) 0.7395(3) 0.072(3) Uani 1 1 d D U . . .
H18_6 H 0.109565 0.431505 0.706466 0.086 Uiso 1 1 calc R . . . .
C19_6 C 0.0907(7) 0.3848(7) 0.7640(4) 0.082(4) Uani 1 1 d D U . . .
H19_6 H 0.065132 0.344000 0.747813 0.098 Uiso 1 1 calc R . . . .
C20_6 C 0.1008(6) 0.3944(7) 0.8121(4) 0.076(4) Uani 1 1 d D U . . .
H20_6 H 0.078909 0.362704 0.828120 0.092 Uiso 1 1 calc R . . . .
C21_6 C 0.1422(5) 0.4492(7) 0.8366(3) 0.072(3) Uani 1 1 d D U . . .
H21_6 H 0.149759 0.454238 0.869485 0.086 Uiso 1 1 calc R . . . .
C22_6 C 0.1734(5) 0.4984(7) 0.8124(3) 0.065(3) Uani 1 1 d D U . . .
H22_6 H 0.203815 0.534075 0.829691 0.078 Uiso 1 1 calc R . . . .
Br1_7 Br 0.32716(13) 0.10279(14) 0.63928(12) 0.1299(11) Uani 1 1 d D U . . .
Cl1_7 Cl 0.3331(3) 0.3856(2) 0.49951(17) 0.1056(17) Uani 1 1 d D U . . .
O1_7 O 0.2389(3) 0.5089(3) 0.5844(3) 0.057(2) Uani 1 1 d D U . . .
O2_7 O 0.3340(3) 0.4423(4) 0.6031(3) 0.0551(19) Uani 1 1 d D U . . .
C1_7 C 0.2724(3) 0.4478(4) 0.5862(3) 0.052(2) Uani 1 1 d D U . . .
C2_7 C 0.2377(3) 0.3762(3) 0.5611(2) 0.070(2) Uani 1 1 d D U . . .
C3_7 C 0.1748(3) 0.3810(4) 0.5183(2) 0.090(3) Uani 1 1 d D U . . .
C4_7 C 0.2833(3) 0.3093(3) 0.5628(2) 0.073(3) Uani 1 1 d D U . . .
C5_7 C 0.3272(6) 0.3077(5) 0.5363(4) 0.086(4) Uani 1 1 d D U . . .
C6_7 C 0.3680(6) 0.2428(5) 0.5363(5) 0.099(4) Uani 1 1 d D U . . .
H6_7 H 0.395564 0.242186 0.516977 0.119 Uiso 1 1 calc R . . . .
C7_7 C 0.3659(7) 0.1812(5) 0.5653(5) 0.102(5) Uani 1 1 d D U . . .
H7_7 H 0.390605 0.137030 0.564762 0.123 Uiso 1 1 calc R . . . .
C8_7 C 0.3272(7) 0.1847(6) 0.5954(5) 0.098(5) Uani 1 1 d D U . . .
C9_7 C 0.2863(6) 0.2478(5) 0.5948(4) 0.078(3) Uani 1 1 d D U . . .
H9_7 H 0.260888 0.249085 0.615715 0.093 Uiso 1 1 calc R . . . .
C10_7 C 0.1719(3) 0.3620(4) 0.5670(3) 0.075(3) Uani 1 1 d D U . . .
H10A_7 H 0.161019 0.309019 0.573045 0.090 Uiso 1 1 calc R . . . .
H10B_7 H 0.154547 0.401339 0.583775 0.090 Uiso 1 1 calc R . . . .
C11_7 C 0.1473(3) 0.4590(4) 0.4962(3) 0.086(3) Uani 1 1 d D U . . .
C12_7 C 0.0805(4) 0.4711(7) 0.4894(8) 0.109(6) Uani 1 1 d D U . . .
H12_7 H 0.055018 0.432864 0.497672 0.130 Uiso 1 1 calc R . . . .
C13_7 C 0.0531(5) 0.5422(7) 0.4700(7) 0.109(6) Uani 1 1 d D U . . .
H13_7 H 0.008609 0.550564 0.464044 0.131 Uiso 1 1 calc R . . . .
C14_7 C 0.0912(6) 0.5989(7) 0.4599(7) 0.116(6) Uani 1 1 d D U . . .
H14_7 H 0.073439 0.647424 0.449564 0.140 Uiso 1 1 calc R . . . .
C15_7 C 0.1551(6) 0.5850(7) 0.4647(7) 0.113(6) Uani 1 1 d D U . . .
H15_7 H 0.179724 0.622490 0.454915 0.136 Uiso 1 1 calc R . . . .
C16_7 C 0.1842(4) 0.5158(5) 0.4839(5) 0.092(4) Uani 1 1 d D U . . .
H16_7 H 0.228419 0.507968 0.488528 0.110 Uiso 1 1 calc R . . . .
C17_7 C 0.1643(4) 0.3187(4) 0.4805(3) 0.096(3) Uani 1 1 d D U . . .
C18_7 C 0.1814(10) 0.3295(7) 0.4392(4) 0.122(3) Uani 1 1 d D U . . .
H18_7 H 0.197577 0.377642 0.433646 0.146 Uiso 1 1 calc R . . . .
C19_7 C 0.1755(10) 0.2713(8) 0.4053(5) 0.121(3) Uani 1 1 d D U . . .
H19_7 H 0.191571 0.278639 0.379245 0.145 Uiso 1 1 calc R . . . .
C20_7 C 0.1459(11) 0.2031(8) 0.4107(5) 0.131(5) Uani 1 1 d D U . . .
H20_7 H 0.136016 0.166875 0.385936 0.157 Uiso 1 1 calc R . . . .
C21_7 C 0.1307(12) 0.1878(7) 0.4515(5) 0.133(5) Uani 1 1 d D U . . .
H21_7 H 0.112794 0.140025 0.455630 0.159 Uiso 1 1 calc R . . . .
C22_7 C 0.1421(9) 0.2438(5) 0.4875(4) 0.111(4) Uani 1 1 d D U . . .
H22_7 H 0.134901 0.231597 0.516590 0.133 Uiso 1 1 calc R . . . .
Br1_8 Br 0.5826(2) 0.45619(18) 0.45628(15) 0.1787(13) Uani 1 1 d D U . . .
Cl1_8 Cl 0.49499(18) 0.7183(2) 0.57906(13) 0.0764(10) Uani 1 1 d D U . . .
O1_8 O 0.3160(3) 0.6147(6) 0.5453(2) 0.058(2) Uani 1 1 d D U . . .
O2_8 O 0.4153(3) 0.5657(5) 0.5842(2) 0.054(2) Uani 1 1 d D U . . .
C1_8 C 0.3741(3) 0.5964(5) 0.5483(2) 0.055(3) Uani 1 1 d D U . . .
C2_8 C 0.3982(3) 0.6139(3) 0.5056(2) 0.062(2) Uani 1 1 d D U . . .
C3_8 C 0.3665(3) 0.6772(4) 0.4681(2) 0.060(2) Uani 1 1 d D U . . .
C4_8 C 0.4697(3) 0.5985(4) 0.5153(2) 0.079(2) Uani 1 1 d D U . . .
C5_8 C 0.5167(3) 0.6454(7) 0.5450(5) 0.083(2) Uani 1 1 d D U . . .
C6_8 C 0.5844(3) 0.6329(8) 0.5529(5) 0.087(3) Uani 1 1 d D U . . .
H6_8 H 0.614964 0.662337 0.575263 0.104 Uiso 1 1 calc R . . . .
C7_8 C 0.6036(3) 0.5767(8) 0.5269(5) 0.091(3) Uani 1 1 d D U . . .
H7_8 H 0.647601 0.569558 0.530123 0.109 Uiso 1 1 calc R . . . .
C8_8 C 0.5578(3) 0.5308(7) 0.4959(5) 0.090(3) Uani 1 1 d D U . . .
C9_8 C 0.4914(3) 0.5419(7) 0.4890(5) 0.085(2) Uani 1 1 d D U . . .
H9_8 H 0.461332 0.511599 0.466810 0.101 Uiso 1 1 calc R . . . .
C10_8 C 0.3518(3) 0.5940(4) 0.4580(2) 0.065(3) Uani 1 1 d D U . . .
H10A_8 H 0.369550 0.569236 0.434646 0.078 Uiso 1 1 calc R . . . .
H10B_8 H 0.308834 0.575880 0.457495 0.078 Uiso 1 1 calc R . . . .
C11_8 C 0.3128(3) 0.7305(4) 0.4749(3) 0.064(3) Uani 1 1 d D U . . .
C12_8 C 0.2560(4) 0.7356(8) 0.4360(4) 0.079(4) Uani 1 1 d D U . . .
H12_8 H 0.251489 0.706336 0.408402 0.094 Uiso 1 1 calc R . . . .
C13_8 C 0.2062(5) 0.7857(9) 0.4398(5) 0.096(5) Uani 1 1 d D U . . .
H13_8 H 0.168123 0.789737 0.414483 0.115 Uiso 1 1 calc R . . . .
C14_8 C 0.2133(5) 0.8286(8) 0.4802(5) 0.088(4) Uani 1 1 d D U . . .
H14_8 H 0.179461 0.860335 0.482849 0.106 Uiso 1 1 calc R . . . .
C15_8 C 0.2697(5) 0.8252(8) 0.5167(5) 0.086(4) Uani 1 1 d D U . . .
H15_8 H 0.275164 0.857659 0.543090 0.104 Uiso 1 1 calc R . . . .
C16_8 C 0.3189(5) 0.7744(7) 0.5152(3) 0.068(3) Uani 1 1 d D U . . .
H16_8 H 0.355966 0.770041 0.541282 0.082 Uiso 1 1 calc R . . . .
C17_8 C 0.4102(4) 0.7199(4) 0.4446(2) 0.054(2) Uani 1 1 d D U . . .
C18_8 C 0.4370(5) 0.7907(5) 0.4611(3) 0.057(3) Uani 1 1 d D U . . .
H18_8 H 0.427511 0.812835 0.487368 0.068 Uiso 1 1 calc R . . . .
C19_8 C 0.4777(6) 0.8305(6) 0.4401(4) 0.068(3) Uani 1 1 d D U . . .
H19_8 H 0.496701 0.877249 0.453134 0.082 Uiso 1 1 calc R . . . .
C20_8 C 0.4897(6) 0.8005(7) 0.4002(4) 0.069(3) Uani 1 1 d D U . . .
H20_8 H 0.515138 0.828396 0.385047 0.083 Uiso 1 1 calc R . . . .
C21_8 C 0.4650(6) 0.7310(7) 0.3825(4) 0.072(3) Uani 1 1 d D U . . .
H21_8 H 0.475420 0.709753 0.356321 0.086 Uiso 1 1 calc R . . . .
C22_8 C 0.4238(6) 0.6911(6) 0.4034(3) 0.065(3) Uani 1 1 d D U . . .
H22_8 H 0.404980 0.644655 0.389893 0.077 Uiso 1 1 calc R . . . .
Br1_12 Br 0.8344(4) 0.9472(3) 0.7955(3) 0.1435(16) Uani 0.460(4) 1 d D U P A 1
Cl1_12 Cl 0.9279(5) 0.6059(4) 0.7617(3) 0.0894(19) Uani 0.460(4) 1 d D U P A 1
O1_12 O 0.8811(10) 0.5469(10) 0.8898(6) 0.0611(12) Uani 0.460(4) 1 d D U P A 1
O2_12 O 0.8136(6) 0.5989(10) 0.8221(5) 0.056(3) Uani 0.460(4) 1 d D U P A 1
C1_12 C 0.8649(4) 0.5985(5) 0.8576(4) 0.0614(11) Uani 0.460(4) 1 d D U P A 1
C2_12 C 0.9133(4) 0.6629(4) 0.8587(3) 0.0631(8) Uani 0.460(4) 1 d D U P A 1
C3_12 C 0.9874(4) 0.6533(4) 0.8832(3) 0.0626(8) Uani 0.460(4) 1 d D U P A 1
C4_12 C 0.8918(4) 0.7161(4) 0.8161(3) 0.0642(10) Uani 0.460(4) 1 d D U P A 1
C5_12 C 0.8990(12) 0.6972(6) 0.7718(4) 0.069(3) Uani 0.460(4) 1 d D U P A 1
C6_12 C 0.8848(18) 0.7503(8) 0.7329(5) 0.087(3) Uani 0.460(4) 1 d D U P A 1
H6_12 H 0.888676 0.735334 0.703244 0.104 Uiso 0.460(4) 1 calc R U P A 1
C7_12 C 0.8653(16) 0.8237(7) 0.7399(4) 0.078(3) Uani 0.460(4) 1 d D U P A 1
H7_12 H 0.855674 0.859360 0.714846 0.094 Uiso 0.460(4) 1 calc R U P A 1
C8_12 C 0.8600(14) 0.8448(6) 0.7841(4) 0.082(6) Uani 0.460(4) 1 d D U P A 1
C9_12 C 0.8695(11) 0.7911(6) 0.8212(4) 0.068(4) Uani 0.460(4) 1 d D U P A 1
H9_12 H 0.861035 0.805148 0.849592 0.081 Uiso 0.460(4) 1 calc R U P A 1
C10_12 C 0.9457(5) 0.6956(5) 0.9072(3) 0.0624(9) Uani 0.460(4) 1 d D U P A 1
H10A_12 H 0.950655 0.751660 0.909897 0.075 Uiso 0.460(4) 1 calc R U P A 1
H10B_12 H 0.936775 0.670708 0.934433 0.075 Uiso 0.460(4) 1 calc R U P A 1
C11_12 C 1.0168(5) 0.5753(4) 0.9042(3) 0.0623(9) Uani 0.460(4) 1 d D U P A 1
C12_12 C 1.0583(12) 0.5772(6) 0.9514(5) 0.060(5) Uani 0.460(4) 1 d D U P A 1
H12_12 H 1.067478 0.623750 0.968229 0.071 Uiso 0.460(4) 1 calc R U P A 1
C13_12 C 1.0856(12) 0.5070(7) 0.9726(6) 0.065(6) Uani 0.460(4) 1 d D U P A 1
H13_12 H 1.116257 0.507472 1.002612 0.078 Uiso 0.460(4) 1 calc R U P A 1
C14_12 C 1.0675(13) 0.4384(6) 0.9493(6) 0.068(5) Uani 0.460(4) 1 d D U P A 1
H14_12 H 1.084365 0.391929 0.964097 0.081 Uiso 0.460(4) 1 calc R U P A 1
C15_12 C 1.0248(12) 0.4375(5) 0.9045(6) 0.063(3) Uani 0.460(4) 1 d D U P A 1
H15_12 H 1.010600 0.390089 0.889750 0.076 Uiso 0.460(4) 1 calc R U P A 1
C16_12 C 1.0020(11) 0.5059(5) 0.8805(5) 0.058(4) Uani 0.460(4) 1 d D U P A 1
H16_12 H 0.976997 0.504810 0.848587 0.070 Uiso 0.460(4) 1 calc R U P A 1
C17_12 C 1.0332(4) 0.6971(5) 0.8622(5) 0.0623(11) Uani 0.460(4) 1 d D U P A 1
C18_12 C 1.0848(7) 0.6614(7) 0.8520(8) 0.0634(14) Uani 0.460(4) 1 d D U P A 1
H18_12 H 1.093658 0.609696 0.860839 0.076 Uiso 0.460(4) 1 calc R U P A 1
C19_12 C 1.1241(10) 0.6995(8) 0.8292(10) 0.075(3) Uani 0.460(4) 1 d D U P A 1
H19_12 H 1.155477 0.672268 0.819417 0.090 Uiso 0.460(4) 1 calc R U P A 1
C20_12 C 1.1164(12) 0.7776(9) 0.8211(12) 0.093(4) Uani 0.460(4) 1 d D U P A 1
H20_12 H 1.144412 0.804073 0.807461 0.111 Uiso 0.460(4) 1 calc R U P A 1
C21_12 C 1.0686(9) 0.8168(7) 0.8325(9) 0.069(2) Uani 0.460(4) 1 d D U P A 1
H21_12 H 1.063532 0.869915 0.826553 0.083 Uiso 0.460(4) 1 calc R U P A 1
C22_12 C 1.0270(9) 0.7776(6) 0.8533(9) 0.0634(18) Uani 0.460(4) 1 d D U P A 1
H22_12 H 0.994445 0.805134 0.861471 0.076 Uiso 0.460(4) 1 calc R U P A 1
Br1_1 Br 0.78812(12) 0.51473(16) 0.58732(8) 0.1030(7) Uani 1 1 d D . . . .
Cl1_1 Cl 0.71266(16) 0.2748(3) 0.72868(13) 0.0799(12) Uani 1 1 d D . . . .
O1_1 O 0.8600(4) 0.4046(6) 0.83308(17) 0.068(3) Uani 1 1 d D . . . .
O2_1 O 0.7709(3) 0.4452(6) 0.7749(2) 0.061(2) Uani 1 1 d D . . . .
C1_1 C 0.8245(3) 0.4086(5) 0.7901(2) 0.066(4) Uani 1 1 d D . . . .
C2_1 C 0.8451(3) 0.3617(3) 0.75307(19) 0.054(3) Uani 1 1 d D . . . .
C3_1 C 0.8851(3) 0.2856(4) 0.7659(2) 0.060(3) Uani 1 1 d D . . . .
C4_1 C 0.7988(3) 0.3701(4) 0.7035(2) 0.054(3) Uani 1 1 d D . . . .
C5_1 C 0.7380(4) 0.3357(6) 0.6897(3) 0.055(3) Uani 1 1 d D . . . .
C6_1 C 0.6925(4) 0.3488(6) 0.6442(3) 0.056(3) Uani 1 1 d D . . . .
H6_1 H 0.653214 0.321857 0.634995 0.067 Uiso 1 1 calc R . . . .
C7_1 C 0.7073(4) 0.4017(7) 0.6142(3) 0.070(4) Uani 1 1 d D . . . .
H7_1 H 0.678180 0.411109 0.584139 0.085 Uiso 1 1 calc R . . . .
C8_1 C 0.7655(4) 0.4410(7) 0.6285(3) 0.069(4) Uani 1 1 d D . . . .
C9_1 C 0.8124(4) 0.4234(6) 0.6715(3) 0.060(3) Uani 1 1 d D . . . .
H9_1 H 0.853034 0.447221 0.678886 0.072 Uiso 1 1 calc R . . . .
C10_1 C 0.9168(3) 0.3596(4) 0.7599(2) 0.066(4) Uani 1 1 d D . . . .
H10A_1 H 0.931427 0.365289 0.731633 0.079 Uiso 1 1 calc R . . . .
H10B_1 H 0.944793 0.383967 0.788556 0.079 Uiso 1 1 calc R . . . .
C11_1 C 0.9009(3) 0.2498(5) 0.8161(2) 0.080(6) Uani 1 1 d D . . . .
C12_1 C 0.9665(4) 0.2309(9) 0.8381(3) 0.072(4) Uani 1 1 d D . . . .
H12_1 H 0.998175 0.241179 0.822906 0.086 Uiso 1 1 calc R . . . .
C13_1 C 0.9831(5) 0.1961(11) 0.8836(4) 0.090(6) Uani 1 1 d D . . . .
H13_1 H 1.026189 0.182490 0.898637 0.108 Uiso 1 1 calc R . . . .
C14_1 C 0.9366(6) 0.1821(14) 0.9057(5) 0.118(10) Uani 1 1 d D . . . .
H14_1 H 0.947485 0.156146 0.934973 0.141 Uiso 1 1 calc R . . . .
C15_1 C 0.8742(6) 0.2058(13) 0.8853(4) 0.119(10) Uani 1 1 d D . . . .
H15_1 H 0.843202 0.197609 0.901362 0.143 Uiso 1 1 calc R . . . .
C16_1 C 0.8562(5) 0.2418(11) 0.8410(4) 0.088(6) Uani 1 1 d D . . . .
H16_1 H 0.814001 0.260537 0.828175 0.106 Uiso 1 1 calc R . . . .
C17_1 C 0.8739(4) 0.2235(4) 0.7280(3) 0.065(4) Uani 1 1 d D . . . .
C18_1 C 0.8372(7) 0.1586(6) 0.7293(4) 0.074(5) Uani 1 1 d D . . . .
H18_1 H 0.818569 0.153496 0.754223 0.089 Uiso 1 1 calc R . . . .
C19_1 C 0.8270(8) 0.1006(7) 0.6951(5) 0.091(6) Uani 1 1 d D . . . .
H19_1 H 0.798645 0.059745 0.695317 0.109 Uiso 1 1 calc R . . . .
C20_1 C 0.8588(8) 0.1039(6) 0.6609(4) 0.088(6) Uani 1 1 d D . . . .
H20_1 H 0.854537 0.063133 0.639195 0.106 Uiso 1 1 calc R . . . .
C21_1 C 0.8964(10) 0.1655(8) 0.6582(6) 0.123(10) Uani 1 1 d D . . . .
H21_1 H 0.917091 0.167733 0.634268 0.148 Uiso 1 1 calc R . . . .
C22_1 C 0.9042(7) 0.2258(6) 0.6912(4) 0.077(5) Uani 1 1 d D . . . .
H22_1 H 0.929823 0.268360 0.688947 0.092 Uiso 1 1 calc R . . . .
Br1_4 Br 0.8222(3) 0.9019(3) 0.7503(2) 0.1435(16) Uani 0.540(4) 1 d D U P A 2
Cl1_4 Cl 0.9498(5) 0.5644(3) 0.7692(2) 0.0894(19) Uani 0.540(4) 1 d D U P A 2
O1_4 O 0.8822(9) 0.5462(10) 0.8918(4) 0.0611(12) Uani 0.540(4) 1 d D U P A 2
O2_4 O 0.8224(5) 0.5823(9) 0.8174(4) 0.056(3) Uani 0.540(4) 1 d D U P A 2
C1_4 C 0.8729(4) 0.5849(5) 0.8535(3) 0.0614(11) Uani 0.540(4) 1 d D U P A 2
C2_4 C 0.9200(3) 0.6503(4) 0.8534(2) 0.0631(8) Uani 0.540(4) 1 d D U P A 2
C3_4 C 0.9920(3) 0.6488(4) 0.8851(3) 0.0626(8) Uani 0.540(4) 1 d D U P A 2
C4_4 C 0.9049(4) 0.6910(4) 0.8059(2) 0.0645(10) Uani 0.540(4) 1 d D U P A 2
C5_4 C 0.9166(11) 0.6575(6) 0.7661(3) 0.069(3) Uani 0.540(4) 1 d D U P A 2
C6_4 C 0.9062(14) 0.6978(8) 0.7221(4) 0.087(3) Uani 0.540(4) 1 d D U P A 2
H6_4 H 0.916756 0.674948 0.696415 0.104 Uiso 0.540(4) 1 calc R U P A 2
C7_4 C 0.8803(13) 0.7708(8) 0.7181(4) 0.087(3) Uani 0.540(4) 1 d D U P A 2
H7_4 H 0.875201 0.799367 0.690188 0.104 Uiso 0.540(4) 1 calc R U P A 2
C8_4 C 0.8616(11) 0.8019(7) 0.7555(4) 0.078(3) Uani 0.540(4) 1 d D U P A 2
C9_4 C 0.8749(10) 0.7640(7) 0.7995(3) 0.064(4) Uani 0.540(4) 1 d D U P A 2
H9_4 H 0.863739 0.787400 0.824777 0.077 Uiso 0.540(4) 1 calc R U P A 2
C10_4 C 0.9424(4) 0.6950(4) 0.8991(3) 0.0624(9) Uani 0.540(4) 1 d D U P A 2
H10A_4 H 0.944660 0.751098 0.896821 0.075 Uiso 0.540(4) 1 calc R U P A 2
H10B_4 H 0.928661 0.676467 0.926056 0.075 Uiso 0.540(4) 1 calc R U P A 2
C11_4 C 1.0211(4) 0.5771(4) 0.9147(3) 0.0623(9) Uani 0.540(4) 1 d D U P A 2
C12_4 C 1.0625(11) 0.5911(6) 0.9611(4) 0.066(5) Uani 0.540(4) 1 d D U P A 2
H12_4 H 1.067088 0.640844 0.974070 0.079 Uiso 0.540(4) 1 calc R U P A 2
C13_4 C 1.0966(10) 0.5281(7) 0.9872(5) 0.064(5) Uani 0.540(4) 1 d D U P A 2
H13_4 H 1.126999 0.536614 1.016876 0.077 Uiso 0.540(4) 1 calc R U P A 2
C14_4 C 1.0855(9) 0.4546(7) 0.9695(5) 0.059(4) Uani 0.540(4) 1 d D U P A 2
H14_4 H 1.105199 0.412575 0.988300 0.071 Uiso 0.540(4) 1 calc R U P A 2
C15_4 C 1.0458(10) 0.4422(6) 0.9244(5) 0.063(3) Uani 0.540(4) 1 d D U P A 2
H15_4 H 1.042209 0.392490 0.911342 0.076 Uiso 0.540(4) 1 calc R U P A 2
C16_4 C 1.0107(8) 0.5026(4) 0.8976(5) 0.054(3) Uani 0.540(4) 1 d D U P A 2
H16_4 H 0.980289 0.492669 0.868134 0.065 Uiso 0.540(4) 1 calc R U P A 2
C17_4 C 1.0416(4) 0.6890(5) 0.8661(4) 0.0623(11) Uani 0.540(4) 1 d D U P A 2
C18_4 C 1.0807(7) 0.6483(6) 0.8448(7) 0.0634(14) Uani 0.540(4) 1 d D U P A 2
H18_4 H 1.077701 0.594334 0.843557 0.076 Uiso 0.540(4) 1 calc R U P A 2
C19_4 C 1.1245(10) 0.6845(8) 0.8251(9) 0.082(3) Uani 0.540(4) 1 d D U P A 2
H19_4 H 1.153679 0.655188 0.814126 0.098 Uiso 0.540(4) 1 calc R U P A 2
C20_4 C 1.1244(9) 0.7637(8) 0.8219(9) 0.070(3) Uani 0.540(4) 1 d D U P A 2
H20_4 H 1.153724 0.788349 0.808736 0.084 Uiso 0.540(4) 1 calc R U P A 2
C21_4 C 1.0821(9) 0.8065(7) 0.8376(8) 0.069(2) Uani 0.540(4) 1 d D U P A 2
H21_4 H 1.079036 0.859862 0.832171 0.083 Uiso 0.540(4) 1 calc R U P A 2
C22_4 C 1.0429(8) 0.7705(5) 0.8619(7) 0.0634(18) Uani 0.540(4) 1 d D U P A 2
H22_4 H 1.017250 0.800835 0.875583 0.076 Uiso 0.540(4) 1 calc R U P A 2
Br1_2 Br 0.43168(7) 0.27069(14) 0.70644(6) 0.0786(5) Uani 1 1 d D . . . .
Cl1_2 Cl 0.59092(14) 0.4638(2) 0.88974(9) 0.0576(8) Uani 1 1 d D . . . .
O1_2 O 0.7557(2) 0.3594(5) 0.8744(3) 0.065(3) Uani 1 1 d D . . . .
O2_2 O 0.6781(3) 0.4360(4) 0.8260(3) 0.059(2) Uani 1 1 d D . . . .
C1_2 C 0.6977(3) 0.3748(4) 0.8503(3) 0.061(4) Uani 1 1 d D . . . .
C2_2 C 0.6455(3) 0.3173(3) 0.8528(2) 0.060(4) Uani 1 1 d D . . . .
C3_2 C 0.6533(3) 0.2626(4) 0.8965(2) 0.066(4) Uani 1 1 d D . . . .
C4_2 C 0.5782(3) 0.3444(4) 0.8261(2) 0.064(4) Uani 1 1 d D . . . .
C5_2 C 0.5511(4) 0.4113(5) 0.8384(3) 0.054(3) Uani 1 1 d D . . . .
C6_2 C 0.4909(3) 0.4419(5) 0.8097(3) 0.048(3) Uani 1 1 d D . . . .
H6_2 H 0.475312 0.489057 0.817445 0.058 Uiso 1 1 calc R . . . .
C7_2 C 0.4564(4) 0.4009(5) 0.7705(3) 0.056(3) Uani 1 1 d D . . . .
H7_2 H 0.416488 0.419473 0.751573 0.067 Uiso 1 1 calc R . . . .
C8_2 C 0.4807(4) 0.3321(6) 0.7589(4) 0.066(4) Uani 1 1 d D . . . .
C9_2 C 0.5404(4) 0.3028(6) 0.7866(4) 0.070(5) Uani 1 1 d D . . . .
H9_2 H 0.555115 0.255240 0.778675 0.084 Uiso 1 1 calc R . . . .
C10_2 C 0.6636(3) 0.2338(4) 0.8515(2) 0.067(4) Uani 1 1 d D . . . .
H10A_2 H 0.631075 0.198935 0.831924 0.081 Uiso 1 1 calc R . . . .
H10B_2 H 0.707976 0.222169 0.851839 0.081 Uiso 1 1 calc R . . . .
C11_2 C 0.7120(3) 0.2689(4) 0.9412(2) 0.065(4) Uani 1 1 d D . . . .
C12_2 C 0.7435(5) 0.1989(5) 0.9591(4) 0.085(6) Uani 1 1 d D . . . .
H12_2 H 0.732272 0.152777 0.942064 0.102 Uiso 1 1 calc R . . . .
C13_2 C 0.7924(7) 0.2003(7) 1.0032(4) 0.095(7) Uani 1 1 d D . . . .
H13_2 H 0.812185 0.154114 1.016475 0.114 Uiso 1 1 calc R . . . .
C14_2 C 0.8111(7) 0.2687(7) 1.0265(4) 0.103(8) Uani 1 1 d D . . . .
H14_2 H 0.844202 0.269221 1.055397 0.123 Uiso 1 1 calc R . . . .
C15_2 C 0.7815(7) 0.3363(6) 1.0079(5) 0.089(6) Uani 1 1 d D . . . .
H15_2 H 0.795376 0.382832 1.023908 0.107 Uiso 1 1 calc R . . . .
C16_2 C 0.7312(6) 0.3371(5) 0.9656(4) 0.081(5) Uani 1 1 d D . . . .
H16_2 H 0.710500 0.383499 0.953778 0.097 Uiso 1 1 calc R . . . .
C17_2 C 0.5926(3) 0.2410(5) 0.9094(3) 0.089(4) Uani 1 1 d D U . . .
C18_2 C 0.5738(5) 0.2807(7) 0.9440(4) 0.087(4) Uani 1 1 d D U . . .
H18_2 H 0.599108 0.322140 0.959475 0.105 Uiso 1 1 calc R . . . .
C19_2 C 0.5184(5) 0.2613(9) 0.9566(5) 0.090(4) Uani 1 1 d D U . . .
H19_2 H 0.509208 0.285719 0.982373 0.107 Uiso 1 1 calc R . . . .
C20_2 C 0.4774(6) 0.2058(10) 0.9309(5) 0.107(5) Uani 1 1 d D U . . .
H20_2 H 0.441696 0.189875 0.940410 0.128 Uiso 1 1 calc R . . . .
C21_2 C 0.4882(5) 0.1739(10) 0.8916(5) 0.104(4) Uani 1 1 d D U . . .
H21_2 H 0.456667 0.142720 0.871231 0.125 Uiso 1 1 calc R . . . .
C22_2 C 0.5470(6) 0.1878(11) 0.8818(6) 0.145(8) Uani 1 1 d D U . . .
H22_2 H 0.556169 0.161683 0.856642 0.174 Uiso 1 1 calc R . . . .
N1_11 N 0.4754(6) 0.4696(8) 0.6715(4) 0.067(3) Uani 1 1 d D U . . .
C23_11 C 0.5242(7) 0.4476(10) 0.6880(7) 0.087(4) Uani 1 1 d D U . . .
C24_11 C 0.5860(8) 0.4089(14) 0.7090(7) 0.102(6) Uani 1 1 d D U . . .
H24A_11 H 0.619100 0.433177 0.697793 0.153 Uiso 1 1 calc GR . . . .
H24B_11 H 0.582324 0.355089 0.699824 0.153 Uiso 1 1 calc GR . . . .
H24C_11 H 0.597526 0.412795 0.743302 0.153 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh3 0.0570(5) 0.0467(5) 0.0437(5) 0.0098(4) 0.0199(4) 0.0129(4)
Rh4 0.0571(6) 0.0486(5) 0.0493(5) 0.0111(4) 0.0167(4) 0.0123(4)
O4 0.063(7) 0.077(8) 0.115(10) 0.022(8) 0.019(7) 0.025(6)
Rh1 0.0439(5) 0.0853(8) 0.0364(4) -0.0018(4) 0.0051(4) 0.0117(5)
Rh2 0.0399(5) 0.0906(8) 0.0400(5) 0.0037(5) 0.0040(4) 0.0073(5)
N1_9 0.062(7) 0.124(12) 0.059(7) 0.017(7) 0.009(5) 0.010(7)
C23_9 0.062(8) 0.148(18) 0.086(11) 0.046(12) 0.006(7) 0.003(10)
C24_9 0.083(12) 0.17(2) 0.101(13) 0.060(15) 0.005(10) 0.020(14)
N1_10 0.062(6) 0.071(7) 0.069(5) -0.008(5) 0.025(4) 0.002(5)
C23_10 0.088(5) 0.085(5) 0.080(5) 0.002(3) 0.018(3) 0.001(3)
C24_10 0.161(18) 0.092(15) 0.091(9) 0.009(11) -0.013(11) -0.009(15)
Br1_3 0.0644(11) 0.184(3) 0.0874(13) -0.0239(15) 0.0284(10) 0.0282(13)
Cl1_3 0.067(2) 0.088(3) 0.075(2) -0.003(2) 0.0234(18) -0.006(2)
O1_3 0.044(4) 0.084(5) 0.039(4) 0.001(3) 0.007(3) -0.003(3)
O2_3 0.057(5) 0.069(6) 0.041(3) -0.005(3) 0.005(3) 0.001(4)
C1_3 0.039(5) 0.082(6) 0.042(3) -0.002(3) 0.003(3) -0.006(4)
C2_3 0.056(5) 0.082(5) 0.052(3) -0.007(4) 0.016(3) -0.008(4)
C3_3 0.061(4) 0.088(6) 0.049(4) -0.003(4) 0.019(3) -0.018(4)
C4_3 0.064(5) 0.089(6) 0.055(6) -0.006(5) 0.016(5) 0.000(4)
C5_3 0.071(6) 0.082(6) 0.053(7) -0.011(5) 0.021(6) 0.002(4)
C6_3 0.089(7) 0.082(7) 0.085(11) -0.009(7) 0.024(7) 0.009(6)
C7_3 0.091(7) 0.083(8) 0.088(12) -0.020(7) 0.028(8) 0.013(6)
C8_3 0.080(7) 0.093(8) 0.064(8) -0.017(6) 0.019(7) 0.013(5)
C9_3 0.066(5) 0.092(7) 0.058(8) -0.011(6) 0.022(5) 0.004(5)
C10_3 0.057(5) 0.082(6) 0.056(6) -0.008(4) 0.018(5) -0.012(5)
C11_3 0.060(4) 0.090(8) 0.045(5) -0.013(5) 0.007(3) -0.020(4)
C12_3 0.085(7) 0.107(11) 0.048(6) -0.003(6) 0.001(5) -0.024(7)
C13_3 0.089(7) 0.102(13) 0.063(8) -0.005(7) -0.008(5) -0.022(7)
C14_3 0.084(7) 0.075(11) 0.088(8) -0.004(7) -0.002(6) -0.018(7)
C15_3 0.054(6) 0.151(18) 0.116(11) 0.041(11) 0.015(7) -0.003(8)
C16_3 0.054(5) 0.105(11) 0.050(6) -0.011(6) 0.006(5) -0.014(5)
C17_3 0.062(6) 0.086(6) 0.043(5) 0.000(4) 0.019(5) -0.020(4)
C18_3 0.074(7) 0.102(8) 0.103(13) -0.032(8) 0.042(8) -0.034(7)
C19_3 0.072(7) 0.104(9) 0.093(12) -0.031(9) 0.028(8) -0.028(7)
C20_3 0.078(8) 0.132(13) 0.112(15) -0.063(12) 0.038(9) -0.041(8)
C21_3 0.078(8) 0.136(11) 0.123(16) -0.074(12) 0.043(9) -0.042(8)
C22_3 0.072(6) 0.116(10) 0.076(10) -0.041(8) 0.033(7) -0.035(6)
Br1_5 0.0676(10) 0.0853(13) 0.0985(14) -0.0095(10) 0.0225(9) -0.0134(9)
Cl1_5 0.0639(19) 0.072(2) 0.0568(18) 0.0024(16) 0.0239(15) 0.0064(17)
O1_5 0.060(4) 0.050(5) 0.060(4) 0.015(4) 0.020(3) 0.013(3)
O2_5 0.061(5) 0.053(4) 0.051(5) 0.005(3) 0.016(4) 0.014(3)
C1_5 0.059(4) 0.054(4) 0.055(5) 0.008(3) 0.021(3) 0.013(3)
C2_5 0.062(4) 0.054(4) 0.063(5) 0.005(3) 0.029(3) 0.009(3)
C3_5 0.066(4) 0.053(4) 0.082(5) 0.003(4) 0.030(4) 0.008(4)
C4_5 0.065(4) 0.046(6) 0.058(5) -0.004(4) 0.024(3) 0.004(4)
C5_5 0.072(5) 0.059(7) 0.056(6) -0.001(5) 0.024(4) 0.004(5)
C6_5 0.075(5) 0.061(8) 0.057(6) -0.001(5) 0.024(5) 0.011(5)
C7_5 0.076(5) 0.072(8) 0.068(7) -0.008(6) 0.022(5) 0.002(6)
C8_5 0.067(5) 0.076(9) 0.079(7) -0.001(6) 0.025(5) 0.001(6)
C9_5 0.067(4) 0.070(9) 0.067(7) -0.006(6) 0.026(4) -0.003(5)
C10_5 0.073(7) 0.056(5) 0.080(6) 0.014(5) 0.032(6) 0.014(5)
C11_5 0.066(4) 0.051(7) 0.098(8) -0.005(5) 0.029(4) 0.013(4)
C12_5 0.082(6) 0.063(9) 0.104(10) 0.001(7) 0.014(7) 0.013(7)
C13_5 0.082(6) 0.120(16) 0.139(17) 0.026(13) 0.017(8) 0.024(9)
C14_5 0.085(8) 0.093(13) 0.151(15) 0.008(11) 0.035(9) 0.030(9)
C15_5 0.065(5) 0.090(13) 0.164(16) 0.016(11) 0.033(8) 0.011(7)
C16_5 0.065(5) 0.081(11) 0.131(13) 0.011(9) 0.031(7) 0.003(6)
C17_5 0.071(8) 0.063(6) 0.096(5) -0.011(5) 0.035(5) -0.004(6)
C18_5 0.087(10) 0.083(9) 0.089(6) -0.016(5) 0.037(6) 0.010(7)
C19_5 0.102(13) 0.103(10) 0.101(7) -0.031(7) 0.035(8) 0.007(9)
C20_5 0.115(15) 0.107(10) 0.154(12) -0.048(10) 0.053(12) -0.009(10)
C21_5 0.143(19) 0.081(10) 0.171(13) -0.039(8) 0.062(12) -0.037(11)
C22_5 0.134(17) 0.071(7) 0.149(12) -0.021(6) 0.063(12) -0.029(8)
Br1_6 0.0632(9) 0.1423(18) 0.0497(8) 0.0199(10) 0.0169(7) 0.0199(10)
Cl1_6 0.0591(18) 0.062(2) 0.064(2) 0.0029(16) 0.0150(15) -0.0006(16)
O1_6 0.052(5) 0.059(5) 0.049(4) 0.008(3) 0.016(4) 0.011(4)
O2_6 0.050(4) 0.057(5) 0.049(4) 0.009(4) 0.018(3) 0.011(3)
C1_6 0.047(5) 0.061(6) 0.048(5) 0.008(4) 0.013(4) 0.012(4)
C2_6 0.049(4) 0.069(5) 0.047(4) 0.008(4) 0.015(3) 0.012(4)
C3_6 0.053(4) 0.074(6) 0.060(4) 0.008(4) 0.022(3) 0.020(3)
C4_6 0.037(4) 0.070(4) 0.049(4) 0.010(3) 0.021(3) 0.009(4)
C5_6 0.041(5) 0.068(4) 0.058(5) 0.010(3) 0.025(4) 0.010(4)
C6_6 0.048(6) 0.072(5) 0.073(6) 0.019(4) 0.024(5) 0.009(5)
C7_6 0.052(6) 0.082(5) 0.071(5) 0.023(5) 0.023(4) 0.019(5)
C8_6 0.050(6) 0.085(6) 0.056(5) 0.022(4) 0.024(4) 0.014(5)
C9_6 0.042(5) 0.078(6) 0.046(4) 0.014(4) 0.024(3) 0.011(4)
C10_6 0.054(5) 0.075(5) 0.061(6) 0.008(5) 0.023(4) 0.019(4)
C11_6 0.056(5) 0.070(7) 0.068(4) 0.015(4) 0.019(4) 0.020(5)
C12_6 0.071(9) 0.100(11) 0.099(8) 0.000(8) 0.011(7) 0.043(8)
C13_6 0.088(12) 0.152(18) 0.109(8) 0.019(9) 0.015(8) 0.071(12)
C14_6 0.093(13) 0.141(16) 0.101(8) 0.025(10) 0.010(9) 0.056(11)
C15_6 0.072(9) 0.124(13) 0.077(6) 0.016(7) 0.005(6) 0.031(9)
C16_6 0.049(6) 0.082(9) 0.066(4) 0.012(5) 0.017(4) 0.009(6)
C17_6 0.040(5) 0.082(6) 0.063(5) 0.016(4) 0.016(4) 0.023(4)
C18_6 0.055(6) 0.097(7) 0.064(6) 0.014(5) 0.017(5) 0.007(5)
C19_6 0.060(8) 0.102(9) 0.086(6) 0.023(6) 0.025(6) 0.006(6)
C20_6 0.053(7) 0.096(9) 0.087(6) 0.029(6) 0.031(6) 0.010(6)
C21_6 0.047(6) 0.094(8) 0.081(6) 0.025(5) 0.030(5) 0.019(5)
C22_6 0.049(6) 0.085(8) 0.064(4) 0.012(5) 0.020(4) 0.010(5)
Br1_7 0.1075(17) 0.0573(12) 0.188(3) 0.0177(15) -0.0143(17) 0.0072(11)
Cl1_7 0.133(4) 0.121(4) 0.078(3) -0.018(3) 0.054(3) -0.006(3)
O1_7 0.062(5) 0.058(4) 0.051(5) 0.011(4) 0.017(4) 0.012(4)
O2_7 0.067(3) 0.055(5) 0.047(4) 0.004(4) 0.023(3) 0.014(3)
C1_7 0.067(4) 0.053(4) 0.043(5) 0.016(3) 0.025(3) 0.012(3)
C2_7 0.074(4) 0.062(4) 0.073(6) 0.003(4) 0.022(3) 0.007(3)
C3_7 0.072(6) 0.096(3) 0.094(3) 0.015(3) 0.011(3) 0.002(4)
C4_7 0.073(6) 0.064(5) 0.074(8) -0.017(4) 0.009(5) 0.005(5)
C5_7 0.086(9) 0.088(8) 0.081(9) -0.038(6) 0.021(7) -0.001(6)
C6_7 0.086(10) 0.086(8) 0.119(13) -0.049(7) 0.021(8) -0.002(7)
C7_7 0.070(10) 0.087(9) 0.135(13) -0.038(8) 0.009(8) -0.001(7)
C8_7 0.078(10) 0.072(8) 0.128(13) -0.013(7) 0.008(8) 0.019(7)
C9_7 0.074(9) 0.058(6) 0.090(9) -0.012(5) 0.006(6) 0.007(5)
C10_7 0.070(5) 0.050(7) 0.102(5) 0.017(5) 0.020(6) 0.008(4)
C11_7 0.093(7) 0.094(5) 0.057(7) 0.005(5) 0.001(6) 0.004(5)
C12_7 0.099(7) 0.114(11) 0.104(15) 0.036(11) 0.015(9) 0.020(7)
C13_7 0.115(10) 0.117(12) 0.084(12) 0.034(10) 0.014(10) 0.027(7)
C14_7 0.128(10) 0.133(13) 0.074(12) 0.052(12) 0.009(10) 0.020(9)
C15_7 0.124(9) 0.122(10) 0.080(13) 0.041(10) 0.007(10) 0.009(9)
C16_7 0.100(8) 0.106(8) 0.048(8) 0.015(7) -0.013(7) -0.007(6)
C17_7 0.059(6) 0.109(3) 0.105(2) 0.003(2) 0.001(3) 0.012(3)
C18_7 0.123(3) 0.121(3) 0.122(3) -0.0024(11) 0.0341(14) -0.0002(12)
C19_7 0.121(3) 0.120(3) 0.120(3) -0.0012(12) 0.0346(15) 0.0004(12)
C20_7 0.140(11) 0.124(3) 0.131(4) -0.006(3) 0.045(5) -0.008(5)
C21_7 0.151(12) 0.119(4) 0.133(4) -0.012(3) 0.048(6) -0.020(6)
C22_7 0.094(10) 0.111(3) 0.123(4) -0.003(2) 0.022(5) 0.002(5)
Br1_8 0.266(3) 0.1084(17) 0.240(2) 0.0691(16) 0.196(2) 0.0913(17)
Cl1_8 0.0714(18) 0.090(2) 0.0659(18) 0.0130(16) 0.0174(15) -0.0008(17)
O1_8 0.068(4) 0.055(5) 0.049(5) 0.013(4) 0.014(3) 0.010(4)
O2_8 0.065(4) 0.057(5) 0.044(4) 0.010(3) 0.023(3) 0.017(4)
C1_8 0.072(4) 0.045(7) 0.048(4) 0.011(4) 0.016(3) 0.012(4)
C2_8 0.081(3) 0.058(6) 0.047(4) 0.012(4) 0.018(3) 0.005(3)
C3_8 0.075(5) 0.057(4) 0.046(5) 0.010(3) 0.014(4) 0.001(3)
C4_8 0.079(2) 0.079(3) 0.078(3) 0.0026(14) 0.0233(14) 0.0014(13)
C5_8 0.083(3) 0.083(3) 0.082(3) 0.0010(14) 0.0243(14) -0.0001(13)
C6_8 0.086(3) 0.088(3) 0.087(3) 0.0015(14) 0.0254(15) 0.0002(14)
C7_8 0.091(3) 0.091(3) 0.091(3) 0.0007(14) 0.0276(15) 0.0013(13)
C8_8 0.090(3) 0.090(3) 0.091(3) 0.0006(14) 0.0277(15) 0.0018(14)
C9_8 0.086(3) 0.084(3) 0.084(3) -0.0004(14) 0.0262(15) 0.0016(14)
C10_8 0.090(6) 0.057(4) 0.046(4) 0.013(4) 0.018(4) -0.002(5)
C11_8 0.066(5) 0.058(6) 0.068(5) 0.018(4) 0.018(4) 0.000(4)
C12_8 0.074(6) 0.072(9) 0.081(6) 0.024(6) 0.008(5) 0.003(6)
C13_8 0.073(7) 0.087(10) 0.120(10) 0.032(8) 0.017(7) 0.011(7)
C14_8 0.070(7) 0.078(10) 0.121(9) 0.039(7) 0.033(7) 0.018(7)
C15_8 0.073(7) 0.078(9) 0.113(9) 0.015(7) 0.034(6) 0.020(6)
C16_8 0.063(6) 0.069(7) 0.075(6) 0.012(5) 0.022(5) 0.011(5)
C17_8 0.060(6) 0.056(5) 0.040(5) 0.011(3) 0.004(4) 0.004(4)
C18_8 0.057(6) 0.057(5) 0.049(6) 0.007(4) 0.006(5) 0.004(4)
C19_8 0.062(7) 0.077(7) 0.060(6) 0.006(5) 0.009(5) -0.009(6)
C20_8 0.059(8) 0.085(7) 0.060(6) 0.009(5) 0.012(5) -0.004(6)
C21_8 0.072(8) 0.086(8) 0.058(7) 0.006(5) 0.018(6) -0.005(6)
C22_8 0.070(7) 0.072(7) 0.050(5) 0.001(5) 0.014(5) -0.003(6)
Br1_12 0.148(3) 0.139(3) 0.146(3) 0.026(2) 0.047(3) 0.012(2)
Cl1_12 0.098(4) 0.096(4) 0.068(3) 0.0093(18) 0.015(3) 0.002(3)
O1_12 0.055(2) 0.070(2) 0.056(2) 0.0090(18) 0.0135(15) 0.0038(18)
O2_12 0.051(2) 0.065(4) 0.053(3) 0.005(3) 0.017(2) 0.008(3)
C1_12 0.0547(17) 0.0706(18) 0.0569(19) 0.0097(14) 0.0133(14) 0.0035(16)
C2_12 0.0557(15) 0.0719(16) 0.0588(14) 0.0109(11) 0.0122(12) 0.0023(12)
C3_12 0.0555(15) 0.0708(15) 0.0587(15) 0.0104(12) 0.0124(11) 0.0024(12)
C4_12 0.056(2) 0.0730(18) 0.0589(14) 0.0115(13) 0.0105(14) 0.0002(15)
C5_12 0.073(8) 0.073(2) 0.0605(16) 0.0125(15) 0.016(3) 0.002(3)
C6_12 0.119(8) 0.079(2) 0.0652(17) 0.0178(16) 0.029(3) 0.017(3)
C7_12 0.093(7) 0.077(2) 0.0602(19) 0.0145(17) 0.018(3) 0.010(3)
C8_12 0.107(17) 0.077(2) 0.061(2) 0.016(2) 0.021(5) 0.013(5)
C9_12 0.066(12) 0.075(2) 0.058(2) 0.0125(19) 0.010(4) 0.005(4)
C10_12 0.0550(17) 0.0707(16) 0.0587(14) 0.0111(13) 0.0123(12) 0.0025(13)
C11_12 0.0558(19) 0.0708(15) 0.0576(17) 0.0099(12) 0.0125(13) 0.0026(13)
C12_12 0.050(10) 0.071(2) 0.057(3) 0.0099(17) 0.015(4) 0.002(3)
C13_12 0.061(10) 0.072(2) 0.058(4) 0.0088(18) 0.010(5) 0.004(3)
C14_12 0.066(10) 0.072(2) 0.059(4) 0.0087(18) 0.008(5) 0.005(3)
C15_12 0.058(5) 0.0710(15) 0.057(3) 0.0094(16) 0.012(3) 0.0033(17)
C16_12 0.048(9) 0.0709(15) 0.057(3) 0.0100(15) 0.015(4) 0.0020(18)
C17_12 0.0560(16) 0.0697(16) 0.059(2) 0.0093(16) 0.0130(15) 0.0024(13)
C18_12 0.058(2) 0.0697(17) 0.061(3) 0.0095(19) 0.015(2) 0.0027(16)
C19_12 0.073(5) 0.071(2) 0.089(8) 0.016(3) 0.036(6) 0.008(3)
C20_12 0.094(5) 0.073(2) 0.133(10) 0.024(3) 0.066(7) 0.013(3)
C21_12 0.066(3) 0.0698(18) 0.075(5) 0.012(2) 0.026(3) 0.0046(17)
C22_12 0.057(3) 0.0698(16) 0.061(5) 0.0096(17) 0.015(3) 0.0027(14)
Br1_1 0.1150(16) 0.0973(16) 0.0880(13) 0.0395(12) 0.0162(11) -0.0181(13)
Cl1_1 0.0493(18) 0.115(3) 0.073(2) 0.034(2) 0.0148(17) 0.000(2)
O1_1 0.044(5) 0.113(9) 0.042(5) 0.018(5) 0.007(4) 0.022(5)
O2_1 0.045(5) 0.092(7) 0.040(4) 0.001(5) 0.005(4) 0.019(5)
C1_1 0.047(7) 0.088(11) 0.063(9) -0.002(8) 0.016(7) 0.012(7)
C2_1 0.050(7) 0.059(8) 0.061(8) 0.011(6) 0.028(6) 0.011(6)
C3_1 0.045(7) 0.068(9) 0.072(9) 0.000(7) 0.025(6) 0.002(6)
C4_1 0.049(7) 0.060(8) 0.056(7) 0.000(6) 0.021(6) 0.008(6)
C5_1 0.061(8) 0.052(8) 0.052(7) 0.005(6) 0.018(6) 0.007(6)
C6_1 0.063(8) 0.057(8) 0.049(7) -0.003(6) 0.018(6) -0.006(6)
C7_1 0.084(11) 0.065(10) 0.057(8) -0.007(7) 0.013(8) 0.011(8)
C8_1 0.078(10) 0.057(9) 0.067(9) 0.012(7) 0.012(8) 0.002(8)
C9_1 0.070(9) 0.048(8) 0.059(8) 0.008(6) 0.014(7) -0.001(7)
C10_1 0.064(9) 0.090(12) 0.051(8) 0.004(7) 0.026(7) 0.009(8)
C11_1 0.040(7) 0.139(17) 0.061(9) 0.032(10) 0.016(6) 0.015(9)
C12_1 0.060(9) 0.068(10) 0.083(11) 0.013(9) 0.016(8) 0.016(8)
C13_1 0.065(10) 0.114(16) 0.081(12) 0.019(11) 0.004(9) 0.048(11)
C14_1 0.098(14) 0.19(3) 0.073(12) 0.051(14) 0.040(11) 0.088(17)
C15_1 0.123(17) 0.17(2) 0.082(13) 0.062(15) 0.050(13) 0.092(18)
C16_1 0.081(11) 0.122(16) 0.072(11) 0.034(11) 0.038(9) 0.040(11)
C17_1 0.071(9) 0.063(9) 0.068(9) 0.010(7) 0.030(8) 0.027(8)
C18_1 0.061(9) 0.111(14) 0.058(9) -0.006(9) 0.028(7) -0.029(9)
C19_1 0.083(12) 0.075(12) 0.115(16) 0.010(11) 0.029(11) -0.026(10)
C20_1 0.121(16) 0.058(10) 0.070(11) 0.001(8) 0.003(10) -0.003(10)
C21_1 0.24(3) 0.072(13) 0.077(13) -0.020(10) 0.085(17) -0.011(16)
C22_1 0.097(12) 0.071(11) 0.063(9) -0.006(8) 0.022(9) 0.002(9)
Br1_4 0.148(3) 0.139(3) 0.146(3) 0.026(2) 0.047(3) 0.012(2)
Cl1_4 0.098(4) 0.096(4) 0.068(3) 0.0093(18) 0.015(3) 0.002(3)
O1_4 0.055(2) 0.070(2) 0.056(2) 0.0090(18) 0.0135(15) 0.0038(18)
O2_4 0.051(2) 0.065(4) 0.053(3) 0.005(3) 0.017(2) 0.008(3)
C1_4 0.0547(17) 0.0706(18) 0.0569(19) 0.0097(14) 0.0133(14) 0.0035(16)
C2_4 0.0557(15) 0.0719(16) 0.0588(14) 0.0109(11) 0.0122(12) 0.0023(12)
C3_4 0.0555(15) 0.0708(15) 0.0587(15) 0.0104(12) 0.0124(11) 0.0024(12)
C4_4 0.058(2) 0.0724(19) 0.0588(14) 0.0111(13) 0.0105(13) -0.0009(16)
C5_4 0.073(8) 0.073(2) 0.0605(16) 0.0125(15) 0.016(3) 0.002(3)
C6_4 0.119(8) 0.079(2) 0.0652(17) 0.0178(16) 0.029(3) 0.017(3)
C7_4 0.119(8) 0.079(2) 0.0652(17) 0.0178(16) 0.029(3) 0.017(3)
C8_4 0.093(7) 0.077(2) 0.0602(19) 0.0145(17) 0.018(3) 0.010(3)
C9_4 0.058(9) 0.073(3) 0.058(2) 0.011(2) 0.009(3) -0.001(5)
C10_4 0.0550(17) 0.0707(16) 0.0587(14) 0.0111(13) 0.0123(12) 0.0025(13)
C11_4 0.0558(19) 0.0708(15) 0.0576(17) 0.0099(12) 0.0125(13) 0.0026(13)
C12_4 0.062(9) 0.0716(19) 0.059(3) 0.0088(17) 0.009(4) 0.004(3)
C13_4 0.059(8) 0.071(2) 0.058(3) 0.0090(19) 0.011(5) 0.004(3)
C14_4 0.051(7) 0.071(2) 0.056(3) 0.0097(19) 0.015(4) 0.002(3)
C15_4 0.058(5) 0.0710(15) 0.057(3) 0.0094(16) 0.012(3) 0.0033(17)
C16_4 0.043(6) 0.0705(15) 0.053(3) 0.0111(14) 0.020(3) 0.0005(16)
C17_4 0.0560(16) 0.0697(16) 0.059(2) 0.0093(16) 0.0130(15) 0.0024(13)
C18_4 0.058(2) 0.0697(17) 0.061(3) 0.0095(19) 0.015(2) 0.0027(16)
C19_4 0.083(5) 0.0697(18) 0.107(8) 0.012(3) 0.049(6) 0.005(2)
C20_4 0.066(5) 0.0696(18) 0.078(8) 0.011(3) 0.027(6) 0.004(2)
C21_4 0.066(3) 0.0698(18) 0.075(5) 0.012(2) 0.026(3) 0.0046(17)
C22_4 0.057(3) 0.0698(16) 0.061(5) 0.0096(17) 0.015(3) 0.0027(14)
Br1_2 0.0462(8) 0.1189(15) 0.0633(9) -0.0289(10) 0.0044(7) 0.0003(8)
Cl1_2 0.0548(17) 0.072(2) 0.0450(15) -0.0052(14) 0.0131(13) 0.0036(15)
O1_2 0.046(5) 0.093(8) 0.053(5) -0.002(5) 0.010(4) 0.017(5)
O2_2 0.048(5) 0.078(7) 0.044(4) -0.016(5) 0.002(4) 0.016(5)
C1_2 0.032(6) 0.087(11) 0.058(8) -0.023(8) 0.005(5) 0.020(7)
C2_2 0.038(6) 0.080(10) 0.057(8) -0.009(7) 0.006(6) 0.020(6)
C3_2 0.067(9) 0.061(9) 0.072(10) -0.007(7) 0.021(8) 0.008(7)
C4_2 0.039(7) 0.086(11) 0.058(8) -0.019(8) 0.000(6) 0.016(7)
C5_2 0.054(7) 0.069(9) 0.047(7) -0.008(6) 0.027(6) 0.009(6)
C6_2 0.030(5) 0.076(9) 0.039(6) 0.002(6) 0.009(4) 0.001(6)
C7_2 0.037(6) 0.089(11) 0.044(7) 0.001(7) 0.015(5) 0.007(6)
C8_2 0.041(7) 0.093(12) 0.069(9) -0.023(8) 0.022(6) 0.004(7)
C9_2 0.046(7) 0.088(12) 0.061(9) -0.028(8) -0.008(6) 0.022(7)
C10_2 0.037(6) 0.084(11) 0.073(10) -0.017(8) 0.003(6) 0.008(7)
C11_2 0.024(5) 0.098(12) 0.067(9) 0.016(8) 0.004(5) 0.008(7)
C12_2 0.045(8) 0.104(14) 0.109(14) 0.038(12) 0.029(9) 0.018(9)
C13_2 0.066(11) 0.123(18) 0.096(14) 0.065(14) 0.021(10) 0.016(11)
C14_2 0.057(10) 0.15(2) 0.085(13) 0.058(15) 0.003(9) -0.021(12)
C15_2 0.073(11) 0.092(13) 0.069(10) 0.009(9) -0.031(9) -0.019(10)
C16_2 0.066(10) 0.080(12) 0.083(12) 0.002(10) 0.000(9) -0.001(9)
C17_2 0.087(4) 0.079(7) 0.102(7) 0.009(6) 0.031(4) 0.016(4)
C18_2 0.075(5) 0.088(6) 0.098(7) 0.010(6) 0.024(5) 0.022(5)
C19_2 0.074(5) 0.097(7) 0.096(5) 0.010(5) 0.021(5) 0.019(5)
C20_2 0.092(6) 0.120(9) 0.109(6) -0.005(7) 0.031(5) -0.001(6)
C21_2 0.100(4) 0.107(5) 0.108(4) -0.001(3) 0.034(3) -0.003(3)
C22_2 0.126(6) 0.170(14) 0.159(10) -0.060(11) 0.071(7) -0.042(8)
N1_11 0.080(4) 0.067(7) 0.061(6) 0.005(5) 0.033(3) -0.008(3)
C23_11 0.085(4) 0.090(5) 0.088(5) 0.001(3) 0.026(3) 0.002(3)
C24_11 0.099(6) 0.126(15) 0.075(10) -0.018(10) 0.017(6) 0.025(8)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh3 Rh4 2.3816(13) . ?
Rh3 O2_5 2.032(6) . ?
Rh3 O2_6 2.075(5) . ?
Rh3 O2_7 2.029(6) . ?
Rh3 O2_8 2.055(6) . ?
Rh3 N1_11 2.239(12) . ?
Rh4 O4 2.276(11) . ?
Rh4 O1_5 2.038(6) . ?
Rh4 O1_6 2.013(5) . ?
Rh4 O1_7 2.057(6) . ?
Rh4 O1_8 2.043(6) . ?
O4 H4A 0.8872 . ?
O4 H4B 0.8874 . ?
Rh1 Rh2 2.3740(14) . ?
Rh1 N1_10 2.240(12) . ?
Rh1 O2_3 2.078(6) . ?
Rh1 O2_12 2.032(7) . ?
Rh1 O2_1 2.000(6) . ?
Rh1 O2_4 2.030(7) . ?
Rh1 O2_2 2.037(6) . ?
Rh2 N1_9 2.227(12) . ?
Rh2 O1_3 2.028(5) . ?
Rh2 O1_12 2.073(6) . ?
Rh2 O1_1 2.056(6) . ?
Rh2 O1_4 2.073(6) . ?
Rh2 O1_2 2.071(7) . ?
N1_9 C23_9 1.086(12) . ?
C23_9 C24_9 1.450(16) . ?
C24_9 H24A_9 0.9600 . ?
C24_9 H24B_9 0.9600 . ?
C24_9 H24C_9 0.9600 . ?
N1_10 C23_10 1.086(12) . ?
C23_10 C24_10 1.450(16) . ?
C24_10 H24A_10 0.9600 . ?
C24_10 H24B_10 0.9600 . ?
C24_10 H24C_10 0.9600 . ?
Br1_3 C8_3 1.904(6) . ?
Cl1_3 C5_3 1.745(6) . ?
O1_3 C1_3 1.266(6) . ?
O2_3 C1_3 1.271(6) . ?
C1_3 C2_3 1.514(6) . ?
C2_3 C3_3 1.552(6) . ?
C2_3 C4_3 1.501(7) . ?
C2_3 C10_3 1.492(7) . ?
C3_3 C10_3 1.478(7) . ?
C3_3 C11_3 1.530(7) . ?
C3_3 C17_3 1.505(7) . ?
C4_3 C5_3 1.383(7) . ?
C4_3 C9_3 1.398(7) . ?
C5_3 C6_3 1.419(7) . ?
C6_3 H6_3 0.9300 . ?
C6_3 C7_3 1.363(8) . ?
C7_3 H7_3 0.9300 . ?
C7_3 C8_3 1.374(9) . ?
C8_3 C9_3 1.393(8) . ?
C9_3 H9_3 0.9300 . ?
C10_3 H10A_3 0.9700 . ?
C10_3 H10B_3 0.9700 . ?
C11_3 C12_3 1.405(8) . ?
C11_3 C16_3 1.370(8) . ?
C12_3 H12_3 0.9300 . ?
C12_3 C13_3 1.402(9) . ?
C13_3 H13_3 0.9300 . ?
C13_3 C14_3 1.361(10) . ?
C14_3 H14_3 0.9300 . ?
C14_3 C15_3 1.360(10) . ?
C15_3 H15_3 0.9300 . ?
C15_3 C16_3 1.383(8) . ?
C16_3 H16_3 0.9300 . ?
C17_3 C18_3 1.372(8) . ?
C17_3 C22_3 1.408(8) . ?
C18_3 H18_3 0.9300 . ?
C18_3 C19_3 1.385(8) . ?
C19_3 H19_3 0.9300 . ?
C19_3 C20_3 1.365(9) . ?
C20_3 H20_3 0.9300 . ?
C20_3 C21_3 1.349(9) . ?
C21_3 H21_3 0.9300 . ?
C21_3 C22_3 1.392(9) . ?
C22_3 H22_3 0.9300 . ?
Br1_5 C8_5 1.904(6) . ?
Cl1_5 C5_5 1.745(6) . ?
O1_5 C1_5 1.267(6) . ?
O2_5 C1_5 1.271(6) . ?
C1_5 C2_5 1.516(7) . ?
C2_5 C3_5 1.553(6) . ?
C2_5 C4_5 1.500(7) . ?
C2_5 C10_5 1.492(7) . ?
C3_5 C10_5 1.478(7) . ?
C3_5 C11_5 1.530(7) . ?
C3_5 C17_5 1.505(7) . ?
C4_5 C5_5 1.383(7) . ?
C4_5 C9_5 1.399(7) . ?
C5_5 C6_5 1.419(7) . ?
C6_5 H6_5 0.9300 . ?
C6_5 C7_5 1.363(8) . ?
C7_5 H7_5 0.9300 . ?
C7_5 C8_5 1.374(9) . ?
C8_5 C9_5 1.393(8) . ?
C9_5 H9_5 0.9300 . ?
C10_5 H10A_5 0.9700 . ?
C10_5 H10B_5 0.9700 . ?
C11_5 C12_5 1.404(8) . ?
C11_5 C16_5 1.370(8) . ?
C12_5 H12_5 0.9300 . ?
C12_5 C13_5 1.402(9) . ?
C13_5 H13_5 0.9300 . ?
C13_5 C14_5 1.360(10) . ?
C14_5 H14_5 0.9300 . ?
C14_5 C15_5 1.360(10) . ?
C15_5 H15_5 0.9300 . ?
C15_5 C16_5 1.383(8) . ?
C16_5 H16_5 0.9300 . ?
C17_5 C18_5 1.372(8) . ?
C17_5 C22_5 1.409(8) . ?
C18_5 H18_5 0.9300 . ?
C18_5 C19_5 1.385(8) . ?
C19_5 H19_5 0.9300 . ?
C19_5 C20_5 1.365(9) . ?
C20_5 H20_5 0.9300 . ?
C20_5 C21_5 1.349(9) . ?
C21_5 H21_5 0.9300 . ?
C21_5 C22_5 1.392(9) . ?
C22_5 H22_5 0.9300 . ?
Br1_6 C8_6 1.903(6) . ?
Cl1_6 C5_6 1.745(6) . ?
O1_6 C1_6 1.265(6) . ?
O2_6 C1_6 1.271(6) . ?
C1_6 C2_6 1.513(6) . ?
C2_6 C3_6 1.552(6) . ?
C2_6 C4_6 1.502(7) . ?
C2_6 C10_6 1.493(7) . ?
C3_6 C10_6 1.478(7) . ?
C3_6 C11_6 1.531(7) . ?
C3_6 C17_6 1.505(7) . ?
C4_6 C5_6 1.382(7) . ?
C4_6 C9_6 1.398(7) . ?
C5_6 C6_6 1.419(7) . ?
C6_6 H6_6 0.9300 . ?
C6_6 C7_6 1.363(8) . ?
C7_6 H7_6 0.9300 . ?
C7_6 C8_6 1.374(9) . ?
C8_6 C9_6 1.393(8) . ?
C9_6 H9_6 0.9300 . ?
C10_6 H10A_6 0.9700 . ?
C10_6 H10B_6 0.9700 . ?
C11_6 C12_6 1.405(8) . ?
C11_6 C16_6 1.370(8) . ?
C12_6 H12_6 0.9300 . ?
C12_6 C13_6 1.402(9) . ?
C13_6 H13_6 0.9300 . ?
C13_6 C14_6 1.361(10) . ?
C14_6 H14_6 0.9300 . ?
C14_6 C15_6 1.360(10) . ?
C15_6 H15_6 0.9300 . ?
C15_6 C16_6 1.383(8) . ?
C16_6 H16_6 0.9300 . ?
C17_6 C18_6 1.372(8) . ?
C17_6 C22_6 1.408(8) . ?
C18_6 H18_6 0.9300 . ?
C18_6 C19_6 1.385(8) . ?
C19_6 H19_6 0.9300 . ?
C19_6 C20_6 1.365(9) . ?
C20_6 H20_6 0.9300 . ?
C20_6 C21_6 1.349(9) . ?
C21_6 H21_6 0.9300 . ?
C21_6 C22_6 1.392(9) . ?
C22_6 H22_6 0.9300 . ?
Br1_7 C8_7 1.903(6) . ?
Cl1_7 C5_7 1.744(6) . ?
O1_7 C1_7 1.266(6) . ?
O2_7 C1_7 1.272(6) . ?
C1_7 C2_7 1.513(7) . ?
C2_7 C3_7 1.551(6) . ?
C2_7 C4_7 1.501(7) . ?
C2_7 C10_7 1.493(7) . ?
C3_7 C10_7 1.478(7) . ?
C3_7 C11_7 1.531(7) . ?
C3_7 C17_7 1.505(7) . ?
C4_7 C5_7 1.382(7) . ?
C4_7 C9_7 1.399(7) . ?
C5_7 C6_7 1.419(7) . ?
C6_7 H6_7 0.9300 . ?
C6_7 C7_7 1.363(8) . ?
C7_7 H7_7 0.9300 . ?
C7_7 C8_7 1.374(9) . ?
C8_7 C9_7 1.393(8) . ?
C9_7 H9_7 0.9300 . ?
C10_7 H10A_7 0.9700 . ?
C10_7 H10B_7 0.9700 . ?
C11_7 C12_7 1.405(8) . ?
C11_7 C16_7 1.369(8) . ?
C12_7 H12_7 0.9300 . ?
C12_7 C13_7 1.402(9) . ?
C13_7 H13_7 0.9300 . ?
C13_7 C14_7 1.361(10) . ?
C14_7 H14_7 0.9300 . ?
C14_7 C15_7 1.360(10) . ?
C15_7 H15_7 0.9300 . ?
C15_7 C16_7 1.383(8) . ?
C16_7 H16_7 0.9300 . ?
C17_7 C18_7 1.373(8) . ?
C17_7 C22_7 1.408(8) . ?
C18_7 H18_7 0.9300 . ?
C18_7 C19_7 1.385(8) . ?
C19_7 H19_7 0.9300 . ?
C19_7 C20_7 1.365(9) . ?
C20_7 H20_7 0.9300 . ?
C20_7 C21_7 1.349(9) . ?
C21_7 H21_7 0.9300 . ?
C21_7 C22_7 1.393(9) . ?
C22_7 H22_7 0.9300 . ?
Br1_8 C8_8 1.904(6) . ?
Cl1_8 C5_8 1.745(6) . ?
O1_8 C1_8 1.265(6) . ?
O2_8 C1_8 1.271(6) . ?
C1_8 C2_8 1.513(6) . ?
C2_8 C3_8 1.552(6) . ?
C2_8 C4_8 1.502(7) . ?
C2_8 C10_8 1.492(7) . ?
C3_8 C10_8 1.477(7) . ?
C3_8 C11_8 1.531(7) . ?
C3_8 C17_8 1.505(7) . ?
C4_8 C5_8 1.383(7) . ?
C4_8 C9_8 1.399(7) . ?
C5_8 C6_8 1.419(7) . ?
C6_8 H6_8 0.9300 . ?
C6_8 C7_8 1.363(8) . ?
C7_8 H7_8 0.9300 . ?
C7_8 C8_8 1.374(9) . ?
C8_8 C9_8 1.393(8) . ?
C9_8 H9_8 0.9300 . ?
C10_8 H10A_8 0.9700 . ?
C10_8 H10B_8 0.9700 . ?
C11_8 C12_8 1.405(8) . ?
C11_8 C16_8 1.369(8) . ?
C12_8 H12_8 0.9300 . ?
C12_8 C13_8 1.402(9) . ?
C13_8 H13_8 0.9300 . ?
C13_8 C14_8 1.360(10) . ?
C14_8 H14_8 0.9300 . ?
C14_8 C15_8 1.360(10) . ?
C15_8 H15_8 0.9300 . ?
C15_8 C16_8 1.383(8) . ?
C16_8 H16_8 0.9300 . ?
C17_8 C18_8 1.372(8) . ?
C17_8 C22_8 1.408(8) . ?
C18_8 H18_8 0.9300 . ?
C18_8 C19_8 1.384(8) . ?
C19_8 H19_8 0.9300 . ?
C19_8 C20_8 1.365(9) . ?
C20_8 H20_8 0.9300 . ?
C20_8 C21_8 1.349(9) . ?
C21_8 H21_8 0.9300 . ?
C21_8 C22_8 1.392(9) . ?
C22_8 H22_8 0.9300 . ?
Br1_12 C8_12 1.904(6) . ?
Cl1_12 C5_12 1.745(6) . ?
O1_12 C1_12 1.266(6) . ?
O2_12 C1_12 1.271(6) . ?
C1_12 C2_12 1.513(7) . ?
C2_12 C3_12 1.551(6) . ?
C2_12 C4_12 1.502(7) . ?
C2_12 C10_12 1.493(7) . ?
C3_12 C10_12 1.478(7) . ?
C3_12 C11_12 1.531(7) . ?
C3_12 C17_12 1.505(7) . ?
C4_12 C5_12 1.382(7) . ?
C4_12 C9_12 1.399(7) . ?
C5_12 C6_12 1.419(7) . ?
C6_12 H6_12 0.9300 . ?
C6_12 C7_12 1.363(8) . ?
C7_12 H7_12 0.9300 . ?
C7_12 C8_12 1.374(9) . ?
C8_12 C9_12 1.393(8) . ?
C9_12 H9_12 0.9300 . ?
C10_12 H10A_12 0.9700 . ?
C10_12 H10B_12 0.9700 . ?
C11_12 C12_12 1.405(8) . ?
C11_12 C16_12 1.370(8) . ?
C12_12 H12_12 0.9300 . ?
C12_12 C13_12 1.402(9) . ?
C13_12 H13_12 0.9300 . ?
C13_12 C14_12 1.361(10) . ?
C14_12 H14_12 0.9300 . ?
C14_12 C15_12 1.360(10) . ?
C15_12 H15_12 0.9300 . ?
C15_12 C16_12 1.383(8) . ?
C16_12 H16_12 0.9300 . ?
C17_12 C18_12 1.372(8) . ?
C17_12 C22_12 1.408(8) . ?
C18_12 H18_12 0.9300 . ?
C18_12 C19_12 1.385(9) . ?
C19_12 H19_12 0.9300 . ?
C19_12 C20_12 1.365(9) . ?
C20_12 H20_12 0.9300 . ?
C20_12 C21_12 1.349(9) . ?
C21_12 H21_12 0.9300 . ?
C21_12 C22_12 1.392(9) . ?
C22_12 H22_12 0.9300 . ?
Br1_1 C8_1 1.904(6) . ?
Cl1_1 C5_1 1.745(6) . ?
O1_1 C1_1 1.266(6) . ?
O2_1 C1_1 1.271(6) . ?
C1_1 C2_1 1.514(7) . ?
C2_1 C3_1 1.551(6) . ?
C2_1 C4_1 1.502(7) . ?
C2_1 C10_1 1.494(7) . ?
C3_1 C10_1 1.478(7) . ?
C3_1 C11_1 1.531(7) . ?
C3_1 C17_1 1.505(7) . ?
C4_1 C5_1 1.382(7) . ?
C4_1 C9_1 1.400(7) . ?
C5_1 C6_1 1.419(7) . ?
C6_1 H6_1 0.9300 . ?
C6_1 C7_1 1.363(8) . ?
C7_1 H7_1 0.9300 . ?
C7_1 C8_1 1.374(9) . ?
C8_1 C9_1 1.393(8) . ?
C9_1 H9_1 0.9300 . ?
C10_1 H10A_1 0.9700 . ?
C10_1 H10B_1 0.9700 . ?
C11_1 C12_1 1.405(8) . ?
C11_1 C16_1 1.370(8) . ?
C12_1 H12_1 0.9300 . ?
C12_1 C13_1 1.403(9) . ?
C13_1 H13_1 0.9300 . ?
C13_1 C14_1 1.361(10) . ?
C14_1 H14_1 0.9300 . ?
C14_1 C15_1 1.360(10) . ?
C15_1 H15_1 0.9300 . ?
C15_1 C16_1 1.383(8) . ?
C16_1 H16_1 0.9300 . ?
C17_1 C18_1 1.372(8) . ?
C17_1 C22_1 1.408(8) . ?
C18_1 H18_1 0.9300 . ?
C18_1 C19_1 1.385(8) . ?
C19_1 H19_1 0.9300 . ?
C19_1 C20_1 1.365(9) . ?
C20_1 H20_1 0.9300 . ?
C20_1 C21_1 1.349(9) . ?
C21_1 H21_1 0.9300 . ?
C21_1 C22_1 1.392(9) . ?
C22_1 H22_1 0.9300 . ?
Br1_4 C8_4 1.904(6) . ?
Cl1_4 C5_4 1.745(6) . ?
O1_4 C1_4 1.266(6) . ?
O2_4 C1_4 1.272(6) . ?
C1_4 C2_4 1.514(7) . ?
C2_4 C3_4 1.552(6) . ?
C2_4 C4_4 1.501(7) . ?
C2_4 C10_4 1.492(7) . ?
C3_4 C10_4 1.478(7) . ?
C3_4 C11_4 1.530(7) . ?
C3_4 C17_4 1.506(7) . ?
C4_4 C5_4 1.383(7) . ?
C4_4 C9_4 1.398(7) . ?
C5_4 C6_4 1.419(7) . ?
C6_4 H6_4 0.9300 . ?
C6_4 C7_4 1.363(8) . ?
C7_4 H7_4 0.9300 . ?
C7_4 C8_4 1.374(9) . ?
C8_4 C9_4 1.393(8) . ?
C9_4 H9_4 0.9300 . ?
C10_4 H10A_4 0.9700 . ?
C10_4 H10B_4 0.9700 . ?
C11_4 C12_4 1.405(8) . ?
C11_4 C16_4 1.370(8) . ?
C12_4 H12_4 0.9300 . ?
C12_4 C13_4 1.403(9) . ?
C13_4 H13_4 0.9300 . ?
C13_4 C14_4 1.361(10) . ?
C14_4 H14_4 0.9300 . ?
C14_4 C15_4 1.360(10) . ?
C15_4 H15_4 0.9300 . ?
C15_4 C16_4 1.383(8) . ?
C16_4 H16_4 0.9300 . ?
C17_4 C18_4 1.373(8) . ?
C17_4 C22_4 1.409(8) . ?
C18_4 H18_4 0.9300 . ?
C18_4 C19_4 1.385(8) . ?
C19_4 H19_4 0.9300 . ?
C19_4 C20_4 1.365(9) . ?
C20_4 H20_4 0.9300 . ?
C20_4 C21_4 1.349(9) . ?
C21_4 H21_4 0.9300 . ?
C21_4 C22_4 1.392(9) . ?
C22_4 H22_4 0.9300 . ?
Br1_2 C8_2 1.904(6) . ?
Cl1_2 C5_2 1.745(6) . ?
O1_2 C1_2 1.266(6) . ?
O2_2 C1_2 1.271(6) . ?
C1_2 C2_2 1.514(7) . ?
C2_2 C3_2 1.552(6) . ?
C2_2 C4_2 1.501(7) . ?
C2_2 C10_2 1.493(7) . ?
C3_2 C10_2 1.477(7) . ?
C3_2 C11_2 1.531(7) . ?
C3_2 C17_2 1.505(7) . ?
C4_2 C5_2 1.382(7) . ?
C4_2 C9_2 1.399(7) . ?
C5_2 C6_2 1.419(7) . ?
C6_2 H6_2 0.9300 . ?
C6_2 C7_2 1.363(8) . ?
C7_2 H7_2 0.9300 . ?
C7_2 C8_2 1.374(9) . ?
C8_2 C9_2 1.393(8) . ?
C9_2 H9_2 0.9300 . ?
C10_2 H10A_2 0.9700 . ?
C10_2 H10B_2 0.9700 . ?
C11_2 C12_2 1.405(8) . ?
C11_2 C16_2 1.370(8) . ?
C12_2 H12_2 0.9300 . ?
C12_2 C13_2 1.402(9) . ?
C13_2 H13_2 0.9300 . ?
C13_2 C14_2 1.360(10) . ?
C14_2 H14_2 0.9300 . ?
C14_2 C15_2 1.360(10) . ?
C15_2 H15_2 0.9300 . ?
C15_2 C16_2 1.383(8) . ?
C16_2 H16_2 0.9300 . ?
C17_2 C18_2 1.373(8) . ?
C17_2 C22_2 1.409(8) . ?
C18_2 H18_2 0.9300 . ?
C18_2 C19_2 1.385(8) . ?
C19_2 H19_2 0.9300 . ?
C19_2 C20_2 1.365(9) . ?
C20_2 H20_2 0.9300 . ?
C20_2 C21_2 1.349(9) . ?
C21_2 H21_2 0.9300 . ?
C21_2 C22_2 1.393(9) . ?
C22_2 H22_2 0.9300 . ?
N1_11 C23_11 1.086(12) . ?
C23_11 C24_11 1.450(16) . ?
C24_11 H24A_11 0.9600 . ?
C24_11 H24B_11 0.9600 . ?
C24_11 H24C_11 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2_5 Rh3 Rh4 88.21(16) . . ?
O2_5 Rh3 O2_6 91.4(4) . . ?
O2_5 Rh3 O2_8 88.7(4) . . ?
O2_5 Rh3 N1_11 88.7(4) . . ?
O2_6 Rh3 Rh4 86.62(15) . . ?
O2_6 Rh3 N1_11 97.1(3) . . ?
O2_7 Rh3 Rh4 88.33(17) . . ?
O2_7 Rh3 O2_5 176.5(3) . . ?
O2_7 Rh3 O2_6 89.0(4) . . ?
O2_7 Rh3 O2_8 90.5(4) . . ?
O2_7 Rh3 N1_11 94.8(4) . . ?
O2_8 Rh3 Rh4 88.04(16) . . ?
O2_8 Rh3 O2_6 174.7(2) . . ?
O2_8 Rh3 N1_11 88.2(3) . . ?
N1_11 Rh3 Rh4 175.2(3) . . ?
O4 Rh4 Rh3 177.9(4) . . ?
O1_5 Rh4 Rh3 87.67(17) . . ?
O1_5 Rh4 O4 90.3(4) . . ?
O1_5 Rh4 O1_7 174.0(3) . . ?
O1_5 Rh4 O1_8 92.2(4) . . ?
O1_6 Rh4 Rh3 88.63(16) . . ?
O1_6 Rh4 O4 90.8(4) . . ?
O1_6 Rh4 O1_5 87.6(4) . . ?
O1_6 Rh4 O1_7 89.6(4) . . ?
O1_6 Rh4 O1_8 175.9(3) . . ?
O1_7 Rh4 Rh3 87.00(17) . . ?
O1_7 Rh4 O4 95.0(4) . . ?
O1_8 Rh4 Rh3 87.28(17) . . ?
O1_8 Rh4 O4 93.3(4) . . ?
O1_8 Rh4 O1_7 90.3(4) . . ?
Rh4 O4 H4A 125.7 . . ?
Rh4 O4 H4B 125.3 . . ?
H4A O4 H4B 108.9 . . ?
N1_10 Rh1 Rh2 175.7(3) . . ?
O2_3 Rh1 Rh2 87.35(16) . . ?
O2_3 Rh1 N1_10 96.8(4) . . ?
O2_12 Rh1 Rh2 89.6(3) . . ?
O2_12 Rh1 N1_10 91.9(4) . . ?
O2_12 Rh1 O2_3 84.5(7) . . ?
O2_12 Rh1 O2_2 174.6(6) . . ?
O2_1 Rh1 Rh2 88.28(18) . . ?
O2_1 Rh1 N1_10 87.5(4) . . ?
O2_1 Rh1 O2_3 175.6(3) . . ?
O2_1 Rh1 O2_12 96.1(8) . . ?
O2_1 Rh1 O2_4 85.7(6) . . ?
O2_1 Rh1 O2_2 88.6(4) . . ?
O2_4 Rh1 Rh2 85.5(3) . . ?
O2_4 Rh1 N1_10 95.2(4) . . ?
O2_4 Rh1 O2_3 94.5(6) . . ?
O2_4 Rh1 O2_2 171.4(5) . . ?
O2_2 Rh1 Rh2 87.83(17) . . ?
O2_2 Rh1 N1_10 91.0(4) . . ?
O2_2 Rh1 O2_3 90.7(4) . . ?
N1_9 Rh2 Rh1 179.2(4) . . ?
O1_3 Rh2 Rh1 87.85(17) . . ?
O1_3 Rh2 N1_9 92.9(4) . . ?
O1_3 Rh2 O1_12 90.1(9) . . ?
O1_3 Rh2 O1_1 174.7(3) . . ?
O1_3 Rh2 O1_4 89.3(8) . . ?
O1_3 Rh2 O1_2 88.8(4) . . ?
O1_12 Rh2 Rh1 86.7(3) . . ?
O1_12 Rh2 N1_9 93.4(6) . . ?
O1_1 Rh2 Rh1 86.84(17) . . ?
O1_1 Rh2 N1_9 92.4(4) . . ?
O1_1 Rh2 O1_12 89.8(9) . . ?
O1_1 Rh2 O1_4 90.6(8) . . ?
O1_1 Rh2 O1_2 90.8(4) . . ?
O1_4 Rh2 Rh1 88.1(4) . . ?
O1_4 Rh2 N1_9 92.0(6) . . ?
O1_2 Rh2 Rh1 87.82(17) . . ?
O1_2 Rh2 N1_9 92.1(5) . . ?
O1_2 Rh2 O1_12 174.5(5) . . ?
O1_2 Rh2 O1_4 175.6(6) . . ?
C23_9 N1_9 Rh2 178.9(15) . . ?
N1_9 C23_9 C24_9 174(2) . . ?
C23_9 C24_9 H24A_9 109.5 . . ?
C23_9 C24_9 H24B_9 109.5 . . ?
C23_9 C24_9 H24C_9 109.5 . . ?
H24A_9 C24_9 H24B_9 109.5 . . ?
H24A_9 C24_9 H24C_9 109.5 . . ?
H24B_9 C24_9 H24C_9 109.5 . . ?
C23_10 N1_10 Rh1 171.2(15) . . ?
N1_10 C23_10 C24_10 176(2) . . ?
C23_10 C24_10 H24A_10 109.5 . . ?
C23_10 C24_10 H24B_10 109.5 . . ?
C23_10 C24_10 H24C_10 109.5 . . ?
H24A_10 C24_10 H24B_10 109.5 . . ?
H24A_10 C24_10 H24C_10 109.5 . . ?
H24B_10 C24_10 H24C_10 109.5 . . ?
C1_3 O1_3 Rh2 117.2(4) . . ?
C1_3 O2_3 Rh1 116.4(4) . . ?
O1_3 C1_3 O2_3 126.3(5) . . ?
O1_3 C1_3 C2_3 117.2(4) . . ?
O2_3 C1_3 C2_3 116.0(4) . . ?
C1_3 C2_3 C3_3 122.4(4) . . ?
C4_3 C2_3 C1_3 112.7(4) . . ?
C4_3 C2_3 C3_3 117.9(4) . . ?
C10_3 C2_3 C1_3 115.0(4) . . ?
C10_3 C2_3 C3_3 58.0(3) . . ?
C10_3 C2_3 C4_3 120.6(4) . . ?
C10_3 C3_3 C2_3 58.9(3) . . ?
C10_3 C3_3 C11_3 119.0(5) . . ?
C10_3 C3_3 C17_3 120.1(5) . . ?
C11_3 C3_3 C2_3 121.4(4) . . ?
C17_3 C3_3 C2_3 117.4(4) . . ?
C17_3 C3_3 C11_3 111.2(4) . . ?
C5_3 C4_3 C2_3 122.3(5) . . ?
C5_3 C4_3 C9_3 116.9(5) . . ?
C9_3 C4_3 C2_3 120.4(5) . . ?
C4_3 C5_3 Cl1_3 120.7(4) . . ?
C4_3 C5_3 C6_3 122.6(5) . . ?
C6_3 C5_3 Cl1_3 116.8(4) . . ?
C5_3 C6_3 H6_3 120.6 . . ?
C7_3 C6_3 C5_3 118.7(6) . . ?
C7_3 C6_3 H6_3 120.6 . . ?
C6_3 C7_3 H7_3 120.1 . . ?
C6_3 C7_3 C8_3 119.9(5) . . ?
C8_3 C7_3 H7_3 120.1 . . ?
C7_3 C8_3 Br1_3 121.1(4) . . ?
C7_3 C8_3 C9_3 121.5(6) . . ?
C9_3 C8_3 Br1_3 117.4(5) . . ?
C4_3 C9_3 H9_3 119.8 . . ?
C8_3 C9_3 C4_3 120.4(6) . . ?
C8_3 C9_3 H9_3 119.8 . . ?
C2_3 C10_3 H10A_3 117.5 . . ?
C2_3 C10_3 H10B_3 117.5 . . ?
C3_3 C10_3 C2_3 63.0(3) . . ?
C3_3 C10_3 H10A_3 117.5 . . ?
C3_3 C10_3 H10B_3 117.5 . . ?
H10A_3 C10_3 H10B_3 114.5 . . ?
C12_3 C11_3 C3_3 116.4(5) . . ?
C16_3 C11_3 C3_3 123.5(5) . . ?
C16_3 C11_3 C12_3 120.1(5) . . ?
C11_3 C12_3 H12_3 120.8 . . ?
C13_3 C12_3 C11_3 118.5(6) . . ?
C13_3 C12_3 H12_3 120.8 . . ?
C12_3 C13_3 H13_3 119.8 . . ?
C14_3 C13_3 C12_3 120.3(6) . . ?
C14_3 C13_3 H13_3 119.8 . . ?
C13_3 C14_3 H14_3 119.9 . . ?
C15_3 C14_3 C13_3 120.1(6) . . ?
C15_3 C14_3 H14_3 119.9 . . ?
C14_3 C15_3 H15_3 119.6 . . ?
C14_3 C15_3 C16_3 120.9(7) . . ?
C16_3 C15_3 H15_3 119.6 . . ?
C11_3 C16_3 C15_3 119.4(6) . . ?
C11_3 C16_3 H16_3 120.3 . . ?
C15_3 C16_3 H16_3 120.3 . . ?
C18_3 C17_3 C3_3 121.8(5) . . ?
C18_3 C17_3 C22_3 116.0(5) . . ?
C22_3 C17_3 C3_3 121.8(5) . . ?
C17_3 C18_3 H18_3 118.7 . . ?
C17_3 C18_3 C19_3 122.5(6) . . ?
C19_3 C18_3 H18_3 118.7 . . ?
C18_3 C19_3 H19_3 120.3 . . ?
C20_3 C19_3 C18_3 119.3(6) . . ?
C20_3 C19_3 H19_3 120.3 . . ?
C19_3 C20_3 H20_3 119.6 . . ?
C21_3 C20_3 C19_3 120.7(6) . . ?
C21_3 C20_3 H20_3 119.6 . . ?
C20_3 C21_3 H21_3 120.1 . . ?
C20_3 C21_3 C22_3 119.8(6) . . ?
C22_3 C21_3 H21_3 120.1 . . ?
C17_3 C22_3 H22_3 119.4 . . ?
C21_3 C22_3 C17_3 121.2(6) . . ?
C21_3 C22_3 H22_3 119.4 . . ?
C1_5 O1_5 Rh4 116.7(4) . . ?
C1_5 O2_5 Rh3 117.7(4) . . ?
O1_5 C1_5 O2_5 126.1(5) . . ?
O1_5 C1_5 C2_5 116.9(4) . . ?
O2_5 C1_5 C2_5 115.8(4) . . ?
C1_5 C2_5 C3_5 121.9(4) . . ?
C4_5 C2_5 C1_5 112.7(4) . . ?
C4_5 C2_5 C3_5 118.1(4) . . ?
C10_5 C2_5 C1_5 114.5(4) . . ?
C10_5 C2_5 C3_5 58.0(3) . . ?
C10_5 C2_5 C4_5 121.4(4) . . ?
C10_5 C3_5 C2_5 58.9(3) . . ?
C10_5 C3_5 C11_5 119.5(5) . . ?
C10_5 C3_5 C17_5 119.6(5) . . ?
C11_5 C3_5 C2_5 120.8(4) . . ?
C17_5 C3_5 C2_5 118.0(4) . . ?
C17_5 C3_5 C11_5 111.2(4) . . ?
C5_5 C4_5 C2_5 122.4(5) . . ?
C5_5 C4_5 C9_5 116.7(5) . . ?
C9_5 C4_5 C2_5 120.8(5) . . ?
C4_5 C5_5 Cl1_5 121.0(4) . . ?
C4_5 C5_5 C6_5 122.5(5) . . ?
C6_5 C5_5 Cl1_5 116.4(4) . . ?
C5_5 C6_5 H6_5 120.7 . . ?
C7_5 C6_5 C5_5 118.6(6) . . ?
C7_5 C6_5 H6_5 120.7 . . ?
C6_5 C7_5 H7_5 120.1 . . ?
C6_5 C7_5 C8_5 119.7(5) . . ?
C8_5 C7_5 H7_5 120.1 . . ?
C7_5 C8_5 Br1_5 120.7(4) . . ?
C7_5 C8_5 C9_5 121.5(6) . . ?
C9_5 C8_5 Br1_5 117.7(5) . . ?
C4_5 C9_5 H9_5 119.8 . . ?
C8_5 C9_5 C4_5 120.5(6) . . ?
C8_5 C9_5 H9_5 119.8 . . ?
C2_5 C10_5 H10A_5 117.4 . . ?
C2_5 C10_5 H10B_5 117.4 . . ?
C3_5 C10_5 C2_5 63.1(3) . . ?
C3_5 C10_5 H10A_5 117.4 . . ?
C3_5 C10_5 H10B_5 117.4 . . ?
H10A_5 C10_5 H10B_5 114.5 . . ?
C12_5 C11_5 C3_5 116.6(5) . . ?
C16_5 C11_5 C3_5 123.3(5) . . ?
C16_5 C11_5 C12_5 120.1(5) . . ?
C11_5 C12_5 H12_5 120.8 . . ?
C13_5 C12_5 C11_5 118.4(6) . . ?
C13_5 C12_5 H12_5 120.8 . . ?
C12_5 C13_5 H13_5 119.8 . . ?
C14_5 C13_5 C12_5 120.4(6) . . ?
C14_5 C13_5 H13_5 119.8 . . ?
C13_5 C14_5 H14_5 119.8 . . ?
C15_5 C14_5 C13_5 120.3(6) . . ?
C15_5 C14_5 H14_5 119.8 . . ?
C14_5 C15_5 H15_5 119.5 . . ?
C14_5 C15_5 C16_5 121.0(7) . . ?
C16_5 C15_5 H15_5 119.5 . . ?
C11_5 C16_5 C15_5 119.6(6) . . ?
C11_5 C16_5 H16_5 120.2 . . ?
C15_5 C16_5 H16_5 120.2 . . ?
C18_5 C17_5 C3_5 122.1(5) . . ?
C18_5 C17_5 C22_5 116.1(5) . . ?
C22_5 C17_5 C3_5 121.6(5) . . ?
C17_5 C18_5 H18_5 118.8 . . ?
C17_5 C18_5 C19_5 122.5(6) . . ?
C19_5 C18_5 H18_5 118.8 . . ?
C18_5 C19_5 H19_5 120.3 . . ?
C20_5 C19_5 C18_5 119.3(6) . . ?
C20_5 C19_5 H19_5 120.3 . . ?
C19_5 C20_5 H20_5 119.6 . . ?
C21_5 C20_5 C19_5 120.8(6) . . ?
C21_5 C20_5 H20_5 119.6 . . ?
C20_5 C21_5 H21_5 120.1 . . ?
C20_5 C21_5 C22_5 119.8(6) . . ?
C22_5 C21_5 H21_5 120.1 . . ?
C17_5 C22_5 H22_5 119.4 . . ?
C21_5 C22_5 C17_5 121.1(6) . . ?
C21_5 C22_5 H22_5 119.4 . . ?
C1_6 O1_6 Rh4 117.3(4) . . ?
C1_6 O2_6 Rh3 117.0(4) . . ?
O1_6 C1_6 O2_6 126.5(5) . . ?
O1_6 C1_6 C2_6 117.4(4) . . ?
O2_6 C1_6 C2_6 116.0(4) . . ?
C1_6 C2_6 C3_6 122.6(4) . . ?
C4_6 C2_6 C1_6 112.6(4) . . ?
C4_6 C2_6 C3_6 118.0(4) . . ?
C10_6 C2_6 C1_6 115.1(4) . . ?
C10_6 C2_6 C3_6 58.0(3) . . ?
C10_6 C2_6 C4_6 120.1(4) . . ?
C10_6 C3_6 C2_6 59.0(3) . . ?
C10_6 C3_6 C11_6 118.8(5) . . ?
C10_6 C3_6 C17_6 120.3(5) . . ?
C11_6 C3_6 C2_6 121.6(4) . . ?
C17_6 C3_6 C2_6 117.4(4) . . ?
C17_6 C3_6 C11_6 111.1(4) . . ?
C5_6 C4_6 C2_6 122.5(5) . . ?
C5_6 C4_6 C9_6 116.9(5) . . ?
C9_6 C4_6 C2_6 120.2(5) . . ?
C4_6 C5_6 Cl1_6 120.8(4) . . ?
C4_6 C5_6 C6_6 122.5(5) . . ?
C6_6 C5_6 Cl1_6 116.7(4) . . ?
C5_6 C6_6 H6_6 120.6 . . ?
C7_6 C6_6 C5_6 118.7(6) . . ?
C7_6 C6_6 H6_6 120.6 . . ?
C6_6 C7_6 H7_6 120.1 . . ?
C6_6 C7_6 C8_6 119.8(5) . . ?
C8_6 C7_6 H7_6 120.1 . . ?
C7_6 C8_6 Br1_6 121.1(4) . . ?
C7_6 C8_6 C9_6 121.4(6) . . ?
C9_6 C8_6 Br1_6 117.4(5) . . ?
C4_6 C9_6 H9_6 119.8 . . ?
C8_6 C9_6 C4_6 120.3(6) . . ?
C8_6 C9_6 H9_6 119.8 . . ?
C2_6 C10_6 H10A_6 117.5 . . ?
C2_6 C10_6 H10B_6 117.5 . . ?
C3_6 C10_6 C2_6 63.0(3) . . ?
C3_6 C10_6 H10A_6 117.5 . . ?
C3_6 C10_6 H10B_6 117.5 . . ?
H10A_6 C10_6 H10B_6 114.5 . . ?
C12_6 C11_6 C3_6 116.3(5) . . ?
C16_6 C11_6 C3_6 123.5(5) . . ?
C16_6 C11_6 C12_6 120.1(5) . . ?
C11_6 C12_6 H12_6 120.8 . . ?
C13_6 C12_6 C11_6 118.4(6) . . ?
C13_6 C12_6 H12_6 120.8 . . ?
C12_6 C13_6 H13_6 119.8 . . ?
C14_6 C13_6 C12_6 120.3(6) . . ?
C14_6 C13_6 H13_6 119.8 . . ?
C13_6 C14_6 H14_6 119.9 . . ?
C15_6 C14_6 C13_6 120.3(6) . . ?
C15_6 C14_6 H14_6 119.9 . . ?
C14_6 C15_6 H15_6 119.5 . . ?
C14_6 C15_6 C16_6 121.1(7) . . ?
C16_6 C15_6 H15_6 119.5 . . ?
C11_6 C16_6 C15_6 119.6(6) . . ?
C11_6 C16_6 H16_6 120.2 . . ?
C15_6 C16_6 H16_6 120.2 . . ?
C18_6 C17_6 C3_6 121.8(5) . . ?
C18_6 C17_6 C22_6 116.1(5) . . ?
C22_6 C17_6 C3_6 121.9(5) . . ?
C17_6 C18_6 H18_6 118.7 . . ?
C17_6 C18_6 C19_6 122.5(6) . . ?
C19_6 C18_6 H18_6 118.7 . . ?
C18_6 C19_6 H19_6 120.4 . . ?
C20_6 C19_6 C18_6 119.3(6) . . ?
C20_6 C19_6 H19_6 120.4 . . ?
C19_6 C20_6 H20_6 119.6 . . ?
C21_6 C20_6 C19_6 120.7(6) . . ?
C21_6 C20_6 H20_6 119.6 . . ?
C20_6 C21_6 H21_6 120.1 . . ?
C20_6 C21_6 C22_6 119.8(6) . . ?
C22_6 C21_6 H21_6 120.1 . . ?
C17_6 C22_6 H22_6 119.4 . . ?
C21_6 C22_6 C17_6 121.2(6) . . ?
C21_6 C22_6 H22_6 119.4 . . ?
C1_7 O1_7 Rh4 117.7(4) . . ?
C1_7 O2_7 Rh3 117.3(4) . . ?
O1_7 C1_7 O2_7 126.3(5) . . ?
O1_7 C1_7 C2_7 117.5(4) . . ?
O2_7 C1_7 C2_7 115.8(4) . . ?
C1_7 C2_7 C3_7 122.4(4) . . ?
C4_7 C2_7 C1_7 112.6(4) . . ?
C4_7 C2_7 C3_7 118.2(4) . . ?
C10_7 C2_7 C1_7 115.2(4) . . ?
C10_7 C2_7 C3_7 58.0(3) . . ?
C10_7 C2_7 C4_7 120.0(4) . . ?
C10_7 C3_7 C2_7 59.0(3) . . ?
C10_7 C3_7 C11_7 118.6(5) . . ?
C10_7 C3_7 C17_7 120.5(5) . . ?
C11_7 C3_7 C2_7 121.6(4) . . ?
C17_7 C3_7 C2_7 117.4(4) . . ?
C17_7 C3_7 C11_7 111.1(4) . . ?
C5_7 C4_7 C2_7 122.7(5) . . ?
C5_7 C4_7 C9_7 116.8(5) . . ?
C9_7 C4_7 C2_7 120.3(5) . . ?
C4_7 C5_7 Cl1_7 120.9(4) . . ?
C4_7 C5_7 C6_7 122.5(5) . . ?
C6_7 C5_7 Cl1_7 116.6(4) . . ?
C5_7 C6_7 H6_7 120.7 . . ?
C7_7 C6_7 C5_7 118.6(6) . . ?
C7_7 C6_7 H6_7 120.7 . . ?
C6_7 C7_7 H7_7 120.1 . . ?
C6_7 C7_7 C8_7 119.8(6) . . ?
C8_7 C7_7 H7_7 120.1 . . ?
C7_7 C8_7 Br1_7 121.1(4) . . ?
C7_7 C8_7 C9_7 121.5(6) . . ?
C9_7 C8_7 Br1_7 117.5(5) . . ?
C4_7 C9_7 H9_7 119.9 . . ?
C8_7 C9_7 C4_7 120.2(6) . . ?
C8_7 C9_7 H9_7 119.9 . . ?
C2_7 C10_7 H10A_7 117.5 . . ?
C2_7 C10_7 H10B_7 117.5 . . ?
C3_7 C10_7 C2_7 63.0(3) . . ?
C3_7 C10_7 H10A_7 117.5 . . ?
C3_7 C10_7 H10B_7 117.5 . . ?
H10A_7 C10_7 H10B_7 114.5 . . ?
C12_7 C11_7 C3_7 116.2(5) . . ?
C16_7 C11_7 C3_7 123.6(5) . . ?
C16_7 C11_7 C12_7 120.2(5) . . ?
C11_7 C12_7 H12_7 120.8 . . ?
C13_7 C12_7 C11_7 118.5(6) . . ?
C13_7 C12_7 H12_7 120.8 . . ?
C12_7 C13_7 H13_7 119.8 . . ?
C14_7 C13_7 C12_7 120.3(6) . . ?
C14_7 C13_7 H13_7 119.8 . . ?
C13_7 C14_7 H14_7 119.9 . . ?
C15_7 C14_7 C13_7 120.3(6) . . ?
C15_7 C14_7 H14_7 119.9 . . ?
C14_7 C15_7 H15_7 119.5 . . ?
C14_7 C15_7 C16_7 121.0(7) . . ?
C16_7 C15_7 H15_7 119.5 . . ?
C11_7 C16_7 C15_7 119.5(6) . . ?
C11_7 C16_7 H16_7 120.2 . . ?
C15_7 C16_7 H16_7 120.2 . . ?
C18_7 C17_7 C3_7 121.7(5) . . ?
C18_7 C17_7 C22_7 116.0(5) . . ?
C22_7 C17_7 C3_7 122.0(5) . . ?
C17_7 C18_7 H18_7 118.8 . . ?
C17_7 C18_7 C19_7 122.5(6) . . ?
C19_7 C18_7 H18_7 118.8 . . ?
C18_7 C19_7 H19_7 120.4 . . ?
C20_7 C19_7 C18_7 119.2(6) . . ?
C20_7 C19_7 H19_7 120.4 . . ?
C19_7 C20_7 H20_7 119.7 . . ?
C21_7 C20_7 C19_7 120.6(6) . . ?
C21_7 C20_7 H20_7 119.7 . . ?
C20_7 C21_7 H21_7 120.1 . . ?
C20_7 C21_7 C22_7 119.7(6) . . ?
C22_7 C21_7 H21_7 120.1 . . ?
C17_7 C22_7 H22_7 119.5 . . ?
C21_7 C22_7 C17_7 121.1(6) . . ?
C21_7 C22_7 H22_7 119.5 . . ?
C1_8 O1_8 Rh4 118.0(4) . . ?
C1_8 O2_8 Rh3 116.8(4) . . ?
O1_8 C1_8 O2_8 126.5(5) . . ?
O1_8 C1_8 C2_8 117.4(4) . . ?
O2_8 C1_8 C2_8 116.1(4) . . ?
C1_8 C2_8 C3_8 122.3(4) . . ?
C4_8 C2_8 C1_8 112.7(4) . . ?
C4_8 C2_8 C3_8 118.1(4) . . ?
C10_8 C2_8 C1_8 115.2(4) . . ?
C10_8 C2_8 C3_8 58.0(3) . . ?
C10_8 C2_8 C4_8 120.2(4) . . ?
C10_8 C3_8 C2_8 59.0(3) . . ?
C10_8 C3_8 C11_8 118.7(5) . . ?
C10_8 C3_8 C17_8 120.5(5) . . ?
C11_8 C3_8 C2_8 121.5(4) . . ?
C17_8 C3_8 C2_8 117.4(4) . . ?
C17_8 C3_8 C11_8 111.1(4) . . ?
C5_8 C4_8 C2_8 122.3(5) . . ?
C5_8 C4_8 C9_8 116.8(5) . . ?
C9_8 C4_8 C2_8 120.3(5) . . ?
C4_8 C5_8 Cl1_8 120.6(4) . . ?
C4_8 C5_8 C6_8 122.5(5) . . ?
C6_8 C5_8 Cl1_8 116.7(4) . . ?
C5_8 C6_8 H6_8 120.7 . . ?
C7_8 C6_8 C5_8 118.7(6) . . ?
C7_8 C6_8 H6_8 120.7 . . ?
C6_8 C7_8 H7_8 120.1 . . ?
C6_8 C7_8 C8_8 119.8(5) . . ?
C8_8 C7_8 H7_8 120.1 . . ?
C7_8 C8_8 Br1_8 120.9(4) . . ?
C7_8 C8_8 C9_8 121.4(6) . . ?
C9_8 C8_8 Br1_8 117.4(5) . . ?
C4_8 C9_8 H9_8 119.8 . . ?
C8_8 C9_8 C4_8 120.4(6) . . ?
C8_8 C9_8 H9_8 119.8 . . ?
C2_8 C10_8 H10A_8 117.5 . . ?
C2_8 C10_8 H10B_8 117.5 . . ?
C3_8 C10_8 C2_8 63.0(3) . . ?
C3_8 C10_8 H10A_8 117.5 . . ?
C3_8 C10_8 H10B_8 117.5 . . ?
H10A_8 C10_8 H10B_8 114.5 . . ?
C12_8 C11_8 C3_8 116.3(5) . . ?
C16_8 C11_8 C3_8 123.5(5) . . ?
C16_8 C11_8 C12_8 120.1(5) . . ?
C11_8 C12_8 H12_8 120.8 . . ?
C13_8 C12_8 C11_8 118.5(6) . . ?
C13_8 C12_8 H12_8 120.8 . . ?
C12_8 C13_8 H13_8 119.8 . . ?
C14_8 C13_8 C12_8 120.4(6) . . ?
C14_8 C13_8 H13_8 119.8 . . ?
C13_8 C14_8 H14_8 119.9 . . ?
C15_8 C14_8 C13_8 120.3(6) . . ?
C15_8 C14_8 H14_8 119.9 . . ?
C14_8 C15_8 H15_8 119.5 . . ?
C14_8 C15_8 C16_8 121.1(7) . . ?
C16_8 C15_8 H15_8 119.5 . . ?
C11_8 C16_8 C15_8 119.5(6) . . ?
C11_8 C16_8 H16_8 120.2 . . ?
C15_8 C16_8 H16_8 120.2 . . ?
C18_8 C17_8 C3_8 121.8(5) . . ?
C18_8 C17_8 C22_8 116.1(5) . . ?
C22_8 C17_8 C3_8 122.0(5) . . ?
C17_8 C18_8 H18_8 118.7 . . ?
C17_8 C18_8 C19_8 122.6(6) . . ?
C19_8 C18_8 H18_8 118.7 . . ?
C18_8 C19_8 H19_8 120.3 . . ?
C20_8 C19_8 C18_8 119.3(6) . . ?
C20_8 C19_8 H19_8 120.3 . . ?
C19_8 C20_8 H20_8 119.6 . . ?
C21_8 C20_8 C19_8 120.8(6) . . ?
C21_8 C20_8 H20_8 119.6 . . ?
C20_8 C21_8 H21_8 120.1 . . ?
C20_8 C21_8 C22_8 119.8(6) . . ?
C22_8 C21_8 H21_8 120.1 . . ?
C17_8 C22_8 H22_8 119.4 . . ?
C21_8 C22_8 C17_8 121.2(6) . . ?
C21_8 C22_8 H22_8 119.4 . . ?
C1_12 O1_12 Rh2 118.5(5) . . ?
C1_12 O2_12 Rh1 117.2(5) . . ?
O1_12 C1_12 O2_12 126.4(5) . . ?
O1_12 C1_12 C2_12 117.4(4) . . ?
O2_12 C1_12 C2_12 116.0(4) . . ?
C1_12 C2_12 C3_12 122.5(4) . . ?
C4_12 C2_12 C1_12 112.6(4) . . ?
C4_12 C2_12 C3_12 118.3(4) . . ?
C10_12 C2_12 C1_12 115.0(4) . . ?
C10_12 C2_12 C3_12 58.1(3) . . ?
C10_12 C2_12 C4_12 120.0(4) . . ?
C10_12 C3_12 C2_12 59.0(3) . . ?
C10_12 C3_12 C11_12 118.5(5) . . ?
C10_12 C3_12 C17_12 120.2(5) . . ?
C11_12 C3_12 C2_12 121.7(4) . . ?
C17_12 C3_12 C2_12 117.5(4) . . ?
C17_12 C3_12 C11_12 111.1(4) . . ?
C5_12 C4_12 C2_12 122.5(5) . . ?
C5_12 C4_12 C9_12 116.8(5) . . ?
C9_12 C4_12 C2_12 120.3(5) . . ?
C4_12 C5_12 Cl1_12 120.8(4) . . ?
C4_12 C5_12 C6_12 122.6(5) . . ?
C6_12 C5_12 Cl1_12 116.6(4) . . ?
C5_12 C6_12 H6_12 120.6 . . ?
C7_12 C6_12 C5_12 118.7(6) . . ?
C7_12 C6_12 H6_12 120.6 . . ?
C6_12 C7_12 H7_12 120.1 . . ?
C6_12 C7_12 C8_12 119.8(5) . . ?
C8_12 C7_12 H7_12 120.1 . . ?
C7_12 C8_12 Br1_12 121.0(4) . . ?
C7_12 C8_12 C9_12 121.4(6) . . ?
C9_12 C8_12 Br1_12 117.5(5) . . ?
C4_12 C9_12 H9_12 119.8 . . ?
C8_12 C9_12 C4_12 120.3(6) . . ?
C8_12 C9_12 H9_12 119.8 . . ?
C2_12 C10_12 H10A_12 117.5 . . ?
C2_12 C10_12 H10B_12 117.5 . . ?
C3_12 C10_12 C2_12 62.9(3) . . ?
C3_12 C10_12 H10A_12 117.5 . . ?
C3_12 C10_12 H10B_12 117.5 . . ?
H10A_12 C10_12 H10B_12 114.5 . . ?
C12_12 C11_12 C3_12 116.2(5) . . ?
C16_12 C11_12 C3_12 123.6(5) . . ?
C16_12 C11_12 C12_12 120.0(5) . . ?
C11_12 C12_12 H12_12 120.8 . . ?
C13_12 C12_12 C11_12 118.4(6) . . ?
C13_12 C12_12 H12_12 120.8 . . ?
C12_12 C13_12 H13_12 119.8 . . ?
C14_12 C13_12 C12_12 120.3(6) . . ?
C14_12 C13_12 H13_12 119.8 . . ?
C13_12 C14_12 H14_12 119.9 . . ?
C15_12 C14_12 C13_12 120.2(6) . . ?
C15_12 C14_12 H14_12 119.9 . . ?
C14_12 C15_12 H15_12 119.5 . . ?
C14_12 C15_12 C16_12 121.0(7) . . ?
C16_12 C15_12 H15_12 119.5 . . ?
C11_12 C16_12 C15_12 119.4(6) . . ?
C11_12 C16_12 H16_12 120.3 . . ?
C15_12 C16_12 H16_12 120.3 . . ?
C18_12 C17_12 C3_12 121.9(5) . . ?
C18_12 C17_12 C22_12 116.1(5) . . ?
C22_12 C17_12 C3_12 122.0(5) . . ?
C17_12 C18_12 H18_12 118.8 . . ?
C17_12 C18_12 C19_12 122.4(6) . . ?
C19_12 C18_12 H18_12 118.8 . . ?
C18_12 C19_12 H19_12 120.4 . . ?
C20_12 C19_12 C18_12 119.3(6) . . ?
C20_12 C19_12 H19_12 120.4 . . ?
C19_12 C20_12 H20_12 119.6 . . ?
C21_12 C20_12 C19_12 120.8(6) . . ?
C21_12 C20_12 H20_12 119.6 . . ?
C20_12 C21_12 H21_12 120.1 . . ?
C20_12 C21_12 C22_12 119.8(6) . . ?
C22_12 C21_12 H21_12 120.1 . . ?
C17_12 C22_12 H22_12 119.4 . . ?
C21_12 C22_12 C17_12 121.2(6) . . ?
C21_12 C22_12 H22_12 119.4 . . ?
C1_1 O1_1 Rh2 116.5(4) . . ?
C1_1 O2_1 Rh1 117.6(4) . . ?
O1_1 C1_1 O2_1 126.5(5) . . ?
O1_1 C1_1 C2_1 117.4(4) . . ?
O2_1 C1_1 C2_1 116.0(4) . . ?
C1_1 C2_1 C3_1 122.4(4) . . ?
C4_1 C2_1 C1_1 112.7(4) . . ?
C4_1 C2_1 C3_1 118.6(4) . . ?
C10_1 C2_1 C1_1 114.9(4) . . ?
C10_1 C2_1 C3_1 58.0(3) . . ?
C10_1 C2_1 C4_1 119.8(4) . . ?
C10_1 C3_1 C2_1 59.1(3) . . ?
C10_1 C3_1 C11_1 118.6(5) . . ?
C10_1 C3_1 C17_1 120.4(5) . . ?
C11_1 C3_1 C2_1 121.5(4) . . ?
C17_1 C3_1 C2_1 117.6(4) . . ?
C17_1 C3_1 C11_1 111.1(4) . . ?
C5_1 C4_1 C2_1 122.8(5) . . ?
C5_1 C4_1 C9_1 116.7(5) . . ?
C9_1 C4_1 C2_1 119.9(5) . . ?
C4_1 C5_1 Cl1_1 121.0(4) . . ?
C4_1 C5_1 C6_1 122.6(5) . . ?
C6_1 C5_1 Cl1_1 116.4(4) . . ?
C5_1 C6_1 H6_1 120.6 . . ?
C7_1 C6_1 C5_1 118.7(6) . . ?
C7_1 C6_1 H6_1 120.6 . . ?
C6_1 C7_1 H7_1 120.1 . . ?
C6_1 C7_1 C8_1 119.7(5) . . ?
C8_1 C7_1 H7_1 120.1 . . ?
C7_1 C8_1 Br1_1 120.9(4) . . ?
C7_1 C8_1 C9_1 121.4(6) . . ?
C9_1 C8_1 Br1_1 117.5(5) . . ?
C4_1 C9_1 H9_1 119.8 . . ?
C8_1 C9_1 C4_1 120.5(6) . . ?
C8_1 C9_1 H9_1 119.8 . . ?
C2_1 C10_1 H10A_1 117.5 . . ?
C2_1 C10_1 H10B_1 117.5 . . ?
C3_1 C10_1 C2_1 62.9(3) . . ?
C3_1 C10_1 H10A_1 117.5 . . ?
C3_1 C10_1 H10B_1 117.5 . . ?
H10A_1 C10_1 H10B_1 114.5 . . ?
C12_1 C11_1 C3_1 116.3(5) . . ?
C16_1 C11_1 C3_1 123.5(5) . . ?
C16_1 C11_1 C12_1 120.0(5) . . ?
C11_1 C12_1 H12_1 120.8 . . ?
C13_1 C12_1 C11_1 118.4(6) . . ?
C13_1 C12_1 H12_1 120.8 . . ?
C12_1 C13_1 H13_1 119.8 . . ?
C14_1 C13_1 C12_1 120.3(6) . . ?
C14_1 C13_1 H13_1 119.8 . . ?
C13_1 C14_1 H14_1 119.8 . . ?
C15_1 C14_1 C13_1 120.3(6) . . ?
C15_1 C14_1 H14_1 119.8 . . ?
C14_1 C15_1 H15_1 119.5 . . ?
C14_1 C15_1 C16_1 121.0(7) . . ?
C16_1 C15_1 H15_1 119.5 . . ?
C11_1 C16_1 C15_1 119.4(6) . . ?
C11_1 C16_1 H16_1 120.3 . . ?
C15_1 C16_1 H16_1 120.3 . . ?
C18_1 C17_1 C3_1 121.7(5) . . ?
C18_1 C17_1 C22_1 116.1(5) . . ?
C22_1 C17_1 C3_1 122.0(5) . . ?
C17_1 C18_1 H18_1 118.7 . . ?
C17_1 C18_1 C19_1 122.5(6) . . ?
C19_1 C18_1 H18_1 118.7 . . ?
C18_1 C19_1 H19_1 120.4 . . ?
C20_1 C19_1 C18_1 119.3(6) . . ?
C20_1 C19_1 H19_1 120.4 . . ?
C19_1 C20_1 H20_1 119.6 . . ?
C21_1 C20_1 C19_1 120.8(6) . . ?
C21_1 C20_1 H20_1 119.6 . . ?
C20_1 C21_1 H21_1 120.1 . . ?
C20_1 C21_1 C22_1 119.8(6) . . ?
C22_1 C21_1 H21_1 120.1 . . ?
C17_1 C22_1 H22_1 119.4 . . ?
C21_1 C22_1 C17_1 121.2(6) . . ?
C21_1 C22_1 H22_1 119.4 . . ?
C1_4 O1_4 Rh2 113.1(5) . . ?
C1_4 O2_4 Rh1 119.1(5) . . ?
O1_4 C1_4 O2_4 126.2(5) . . ?
O1_4 C1_4 C2_4 117.2(4) . . ?
O2_4 C1_4 C2_4 115.6(4) . . ?
C1_4 C2_4 C3_4 122.5(4) . . ?
C4_4 C2_4 C1_4 112.6(4) . . ?
C4_4 C2_4 C3_4 117.9(4) . . ?
C10_4 C2_4 C1_4 115.0(4) . . ?
C10_4 C2_4 C3_4 58.0(3) . . ?
C10_4 C2_4 C4_4 120.7(4) . . ?
C10_4 C3_4 C2_4 58.9(3) . . ?
C10_4 C3_4 C11_4 119.1(5) . . ?
C10_4 C3_4 C17_4 120.0(5) . . ?
C11_4 C3_4 C2_4 121.4(4) . . ?
C17_4 C3_4 C2_4 117.4(4) . . ?
C17_4 C3_4 C11_4 111.2(4) . . ?
C5_4 C4_4 C2_4 122.4(5) . . ?
C5_4 C4_4 C9_4 116.9(5) . . ?
C9_4 C4_4 C2_4 120.6(5) . . ?
C4_4 C5_4 Cl1_4 120.7(4) . . ?
C4_4 C5_4 C6_4 122.4(5) . . ?
C6_4 C5_4 Cl1_4 116.7(4) . . ?
C5_4 C6_4 H6_4 120.7 . . ?
C7_4 C6_4 C5_4 118.6(6) . . ?
C7_4 C6_4 H6_4 120.7 . . ?
C6_4 C7_4 H7_4 120.1 . . ?
C6_4 C7_4 C8_4 119.8(6) . . ?
C8_4 C7_4 H7_4 120.1 . . ?
C7_4 C8_4 Br1_4 121.0(4) . . ?
C7_4 C8_4 C9_4 121.4(6) . . ?
C9_4 C8_4 Br1_4 117.5(5) . . ?
C4_4 C9_4 H9_4 119.9 . . ?
C8_4 C9_4 C4_4 120.3(6) . . ?
C8_4 C9_4 H9_4 119.9 . . ?
C2_4 C10_4 H10A_4 117.5 . . ?
C2_4 C10_4 H10B_4 117.5 . . ?
C3_4 C10_4 C2_4 63.0(3) . . ?
C3_4 C10_4 H10A_4 117.5 . . ?
C3_4 C10_4 H10B_4 117.5 . . ?
H10A_4 C10_4 H10B_4 114.5 . . ?
C12_4 C11_4 C3_4 116.4(5) . . ?
C16_4 C11_4 C3_4 123.5(5) . . ?
C16_4 C11_4 C12_4 120.1(5) . . ?
C11_4 C12_4 H12_4 120.8 . . ?
C13_4 C12_4 C11_4 118.4(6) . . ?
C13_4 C12_4 H12_4 120.8 . . ?
C12_4 C13_4 H13_4 119.8 . . ?
C14_4 C13_4 C12_4 120.3(6) . . ?
C14_4 C13_4 H13_4 119.8 . . ?
C13_4 C14_4 H14_4 119.9 . . ?
C15_4 C14_4 C13_4 120.2(6) . . ?
C15_4 C14_4 H14_4 119.9 . . ?
C14_4 C15_4 H15_4 119.5 . . ?
C14_4 C15_4 C16_4 121.0(7) . . ?
C16_4 C15_4 H15_4 119.5 . . ?
C11_4 C16_4 C15_4 119.5(6) . . ?
C11_4 C16_4 H16_4 120.3 . . ?
C15_4 C16_4 H16_4 120.3 . . ?
C18_4 C17_4 C3_4 121.7(5) . . ?
C18_4 C17_4 C22_4 115.9(5) . . ?
C22_4 C17_4 C3_4 121.6(5) . . ?
C17_4 C18_4 H18_4 118.7 . . ?
C17_4 C18_4 C19_4 122.5(6) . . ?
C19_4 C18_4 H18_4 118.7 . . ?
C18_4 C19_4 H19_4 120.4 . . ?
C20_4 C19_4 C18_4 119.3(6) . . ?
C20_4 C19_4 H19_4 120.4 . . ?
C19_4 C20_4 H20_4 119.7 . . ?
C21_4 C20_4 C19_4 120.7(6) . . ?
C21_4 C20_4 H20_4 119.7 . . ?
C20_4 C21_4 H21_4 120.1 . . ?
C20_4 C21_4 C22_4 119.7(6) . . ?
C22_4 C21_4 H21_4 120.1 . . ?
C17_4 C22_4 H22_4 119.4 . . ?
C21_4 C22_4 C17_4 121.2(6) . . ?
C21_4 C22_4 H22_4 119.4 . . ?
C1_2 O1_2 Rh2 116.4(4) . . ?
C1_2 O2_2 Rh1 118.3(4) . . ?
O1_2 C1_2 O2_2 126.5(5) . . ?
O1_2 C1_2 C2_2 117.3(4) . . ?
O2_2 C1_2 C2_2 116.0(4) . . ?
C1_2 C2_2 C3_2 122.1(4) . . ?
C4_2 C2_2 C1_2 112.7(4) . . ?
C4_2 C2_2 C3_2 118.2(4) . . ?
C10_2 C2_2 C1_2 115.1(4) . . ?
C10_2 C2_2 C3_2 58.0(3) . . ?
C10_2 C2_2 C4_2 120.3(4) . . ?
C10_2 C3_2 C2_2 59.0(3) . . ?
C10_2 C3_2 C11_2 118.8(5) . . ?
C10_2 C3_2 C17_2 120.3(5) . . ?
C11_2 C3_2 C2_2 121.4(4) . . ?
C17_2 C3_2 C2_2 117.4(4) . . ?
C17_2 C3_2 C11_2 111.1(4) . . ?
C5_2 C4_2 C2_2 122.6(5) . . ?
C5_2 C4_2 C9_2 116.9(5) . . ?
C9_2 C4_2 C2_2 120.5(5) . . ?
C4_2 C5_2 Cl1_2 120.9(4) . . ?
C4_2 C5_2 C6_2 122.4(5) . . ?
C6_2 C5_2 Cl1_2 116.7(4) . . ?
C5_2 C6_2 H6_2 120.6 . . ?
C7_2 C6_2 C5_2 118.7(6) . . ?
C7_2 C6_2 H6_2 120.6 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C6_2 C7_2 C8_2 119.9(5) . . ?
C8_2 C7_2 H7_2 120.0 . . ?
C7_2 C8_2 Br1_2 120.9(4) . . ?
C7_2 C8_2 C9_2 121.3(6) . . ?
C9_2 C8_2 Br1_2 117.6(5) . . ?
C4_2 C9_2 H9_2 119.8 . . ?
C8_2 C9_2 C4_2 120.4(6) . . ?
C8_2 C9_2 H9_2 119.8 . . ?
C2_2 C10_2 H10A_2 117.5 . . ?
C2_2 C10_2 H10B_2 117.5 . . ?
C3_2 C10_2 C2_2 63.0(3) . . ?
C3_2 C10_2 H10A_2 117.5 . . ?
C3_2 C10_2 H10B_2 117.5 . . ?
H10A_2 C10_2 H10B_2 114.5 . . ?
C12_2 C11_2 C3_2 116.3(5) . . ?
C16_2 C11_2 C3_2 123.5(5) . . ?
C16_2 C11_2 C12_2 120.1(5) . . ?
C11_2 C12_2 H12_2 120.8 . . ?
C13_2 C12_2 C11_2 118.5(6) . . ?
C13_2 C12_2 H12_2 120.8 . . ?
C12_2 C13_2 H13_2 119.8 . . ?
C14_2 C13_2 C12_2 120.4(6) . . ?
C14_2 C13_2 H13_2 119.8 . . ?
C13_2 C14_2 H14_2 119.8 . . ?
C15_2 C14_2 C13_2 120.3(6) . . ?
C15_2 C14_2 H14_2 119.8 . . ?
C14_2 C15_2 H15_2 119.5 . . ?
C14_2 C15_2 C16_2 121.1(7) . . ?
C16_2 C15_2 H15_2 119.5 . . ?
C11_2 C16_2 C15_2 119.6(6) . . ?
C11_2 C16_2 H16_2 120.2 . . ?
C15_2 C16_2 H16_2 120.2 . . ?
C18_2 C17_2 C3_2 121.6(5) . . ?
C18_2 C17_2 C22_2 115.9(5) . . ?
C22_2 C17_2 C3_2 121.7(5) . . ?
C17_2 C18_2 H18_2 118.8 . . ?
C17_2 C18_2 C19_2 122.4(6) . . ?
C19_2 C18_2 H18_2 118.8 . . ?
C18_2 C19_2 H19_2 120.4 . . ?
C20_2 C19_2 C18_2 119.2(6) . . ?
C20_2 C19_2 H19_2 120.4 . . ?
C19_2 C20_2 H20_2 119.7 . . ?
C21_2 C20_2 C19_2 120.6(6) . . ?
C21_2 C20_2 H20_2 119.7 . . ?
C20_2 C21_2 H21_2 120.2 . . ?
C20_2 C21_2 C22_2 119.6(6) . . ?
C22_2 C21_2 H21_2 120.2 . . ?
C17_2 C22_2 H22_2 119.5 . . ?
C21_2 C22_2 C17_2 121.0(6) . . ?
C21_2 C22_2 H22_2 119.5 . . ?
C23_11 N1_11 Rh3 170.6(14) . . ?
N1_11 C23_11 C24_11 173.1(18) . . ?
C23_11 C24_11 H24A_11 109.5 . . ?
C23_11 C24_11 H24B_11 109.5 . . ?
C23_11 C24_11 H24C_11 109.5 . . ?
H24A_11 C24_11 H24B_11 109.5 . . ?
H24A_11 C24_11 H24C_11 109.5 . . ?
H24B_11 C24_11 H24C_11 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh3 O2_5 C1_5 O1_5 -10.4(12) . . . . ?
Rh3 O2_5 C1_5 C2_5 -177.1(5) . . . . ?
Rh3 O2_6 C1_6 O1_6 0.3(13) . . . . ?
Rh3 O2_6 C1_6 C2_6 -177.8(5) . . . . ?
Rh3 O2_7 C1_7 O1_7 11.0(12) . . . . ?
Rh3 O2_7 C1_7 C2_7 -176.0(5) . . . . ?
Rh3 O2_8 C1_8 O1_8 5.6(14) . . . . ?
Rh3 O2_8 C1_8 C2_8 -175.7(5) . . . . ?
Rh4 O1_5 C1_5 O2_5 21.9(12) . . . . ?
Rh4 O1_5 C1_5 C2_5 -171.5(5) . . . . ?
Rh4 O1_6 C1_6 O2_6 15.9(14) . . . . ?
Rh4 O1_6 C1_6 C2_6 -166.0(5) . . . . ?
Rh4 O1_7 C1_7 O2_7 4.6(12) . . . . ?
Rh4 O1_7 C1_7 C2_7 -168.2(5) . . . . ?
Rh4 O1_8 C1_8 O2_8 10.3(14) . . . . ?
Rh4 O1_8 C1_8 C2_8 -168.4(5) . . . . ?
Rh1 O2_3 C1_3 O1_3 -1.7(13) . . . . ?
Rh1 O2_3 C1_3 C2_3 -173.4(5) . . . . ?
Rh1 O2_12 C1_12 O1_12 8(3) . . . . ?
Rh1 O2_12 C1_12 C2_12 -177.4(9) . . . . ?
Rh1 O2_1 C1_1 O1_1 9.6(16) . . . . ?
Rh1 O2_1 C1_1 C2_1 -174.3(5) . . . . ?
Rh1 O2_4 C1_4 O1_4 4(2) . . . . ?
Rh1 O2_4 C1_4 C2_4 -164.6(8) . . . . ?
Rh1 O2_2 C1_2 O1_2 4.1(13) . . . . ?
Rh1 O2_2 C1_2 C2_2 -180.0(5) . . . . ?
Rh2 O1_3 C1_3 O2_3 19.1(12) . . . . ?
Rh2 O1_3 C1_3 C2_3 -169.3(5) . . . . ?
Rh2 O1_12 C1_12 O2_12 3(3) . . . . ?
Rh2 O1_12 C1_12 C2_12 -171.9(11) . . . . ?
Rh2 O1_1 C1_1 O2_1 8.3(16) . . . . ?
Rh2 O1_1 C1_1 C2_1 -167.8(5) . . . . ?
Rh2 O1_4 C1_4 O2_4 19(2) . . . . ?
Rh2 O1_4 C1_4 C2_4 -172.5(9) . . . . ?
Rh2 O1_2 C1_2 O2_2 11.0(13) . . . . ?
Rh2 O1_2 C1_2 C2_2 -164.9(5) . . . . ?
Br1_3 C8_3 C9_3 C4_3 175.9(9) . . . . ?
Cl1_3 C5_3 C6_3 C7_3 -178.5(14) . . . . ?
O1_3 C1_3 C2_3 C3_3 31.4(9) . . . . ?
O1_3 C1_3 C2_3 C4_3 -178.6(7) . . . . ?
O1_3 C1_3 C2_3 C10_3 -35.3(8) . . . . ?
O2_3 C1_3 C2_3 C3_3 -156.2(7) . . . . ?
O2_3 C1_3 C2_3 C4_3 -6.2(9) . . . . ?
O2_3 C1_3 C2_3 C10_3 137.2(7) . . . . ?
C1_3 C2_3 C3_3 C10_3 -101.1(5) . . . . ?
C1_3 C2_3 C3_3 C11_3 6.0(7) . . . . ?
C1_3 C2_3 C3_3 C17_3 148.6(5) . . . . ?
C1_3 C2_3 C4_3 C5_3 -72.3(9) . . . . ?
C1_3 C2_3 C4_3 C9_3 114.7(9) . . . . ?
C1_3 C2_3 C10_3 C3_3 114.0(5) . . . . ?
C2_3 C3_3 C11_3 C12_3 -138.9(10) . . . . ?
C2_3 C3_3 C11_3 C16_3 43.6(11) . . . . ?
C2_3 C3_3 C17_3 C18_3 -101.2(12) . . . . ?
C2_3 C3_3 C17_3 C22_3 71.7(11) . . . . ?
C2_3 C4_3 C5_3 Cl1_3 5.1(14) . . . . ?
C2_3 C4_3 C5_3 C6_3 -175.4(12) . . . . ?
C2_3 C4_3 C9_3 C8_3 175.0(10) . . . . ?
C3_3 C2_3 C4_3 C5_3 79.2(9) . . . . ?
C3_3 C2_3 C4_3 C9_3 -93.8(9) . . . . ?
C3_3 C11_3 C12_3 C13_3 -178.5(12) . . . . ?
C3_3 C11_3 C16_3 C15_3 -178.3(12) . . . . ?
C3_3 C17_3 C18_3 C19_3 180.0(14) . . . . ?
C3_3 C17_3 C22_3 C21_3 -179.2(15) . . . . ?
C4_3 C2_3 C3_3 C10_3 110.3(5) . . . . ?
C4_3 C2_3 C3_3 C11_3 -142.5(5) . . . . ?
C4_3 C2_3 C3_3 C17_3 0.0(7) . . . . ?
C4_3 C2_3 C10_3 C3_3 -105.8(5) . . . . ?
C4_3 C5_3 C6_3 C7_3 2(2) . . . . ?
C5_3 C4_3 C9_3 C8_3 1.6(18) . . . . ?
C5_3 C6_3 C7_3 C8_3 -1(3) . . . . ?
C6_3 C7_3 C8_3 Br1_3 -176.0(14) . . . . ?
C6_3 C7_3 C8_3 C9_3 1(3) . . . . ?
C7_3 C8_3 C9_3 C4_3 -1(2) . . . . ?
C9_3 C4_3 C5_3 Cl1_3 178.4(10) . . . . ?
C9_3 C4_3 C5_3 C6_3 -2.2(19) . . . . ?
C10_3 C2_3 C3_3 C11_3 107.2(6) . . . . ?
C10_3 C2_3 C3_3 C17_3 -110.3(5) . . . . ?
C10_3 C2_3 C4_3 C5_3 146.6(9) . . . . ?
C10_3 C2_3 C4_3 C9_3 -26.4(10) . . . . ?
C10_3 C3_3 C11_3 C12_3 -69.6(10) . . . . ?
C10_3 C3_3 C11_3 C16_3 112.9(10) . . . . ?
C10_3 C3_3 C17_3 C18_3 -169.5(11) . . . . ?
C10_3 C3_3 C17_3 C22_3 3.4(11) . . . . ?
C11_3 C3_3 C10_3 C2_3 -111.2(5) . . . . ?
C11_3 C3_3 C17_3 C18_3 44.9(12) . . . . ?
C11_3 C3_3 C17_3 C22_3 -142.2(10) . . . . ?
C11_3 C12_3 C13_3 C14_3 2(2) . . . . ?
C12_3 C11_3 C16_3 C15_3 4.2(19) . . . . ?
C12_3 C13_3 C14_3 C15_3 -6(2) . . . . ?
C13_3 C14_3 C15_3 C16_3 10(2) . . . . ?
C14_3 C15_3 C16_3 C11_3 -9(2) . . . . ?
C16_3 C11_3 C12_3 C13_3 -1(2) . . . . ?
C17_3 C3_3 C10_3 C2_3 105.8(5) . . . . ?
C17_3 C3_3 C11_3 C12_3 76.5(10) . . . . ?
C17_3 C3_3 C11_3 C16_3 -101.0(10) . . . . ?
C17_3 C18_3 C19_3 C20_3 -2(3) . . . . ?
C18_3 C17_3 C22_3 C21_3 -6(2) . . . . ?
C18_3 C19_3 C20_3 C21_3 -4(3) . . . . ?
C19_3 C20_3 C21_3 C22_3 5(3) . . . . ?
C20_3 C21_3 C22_3 C17_3 0(3) . . . . ?
C22_3 C17_3 C18_3 C19_3 7(2) . . . . ?
Br1_5 C8_5 C9_5 C4_5 -178.4(10) . . . . ?
Cl1_5 C5_5 C6_5 C7_5 -175.2(11) . . . . ?
O1_5 C1_5 C2_5 C3_5 28.4(8) . . . . ?
O1_5 C1_5 C2_5 C4_5 177.9(7) . . . . ?
O1_5 C1_5 C2_5 C10_5 -37.9(8) . . . . ?
O2_5 C1_5 C2_5 C3_5 -163.6(7) . . . . ?
O2_5 C1_5 C2_5 C4_5 -14.1(8) . . . . ?
O2_5 C1_5 C2_5 C10_5 130.1(7) . . . . ?
C1_5 C2_5 C3_5 C10_5 -100.8(5) . . . . ?
C1_5 C2_5 C3_5 C11_5 7.2(7) . . . . ?
C1_5 C2_5 C3_5 C17_5 149.8(5) . . . . ?
C1_5 C2_5 C4_5 C5_5 -55.2(9) . . . . ?
C1_5 C2_5 C4_5 C9_5 121.5(9) . . . . ?
C1_5 C2_5 C10_5 C3_5 113.6(5) . . . . ?
C2_5 C3_5 C11_5 C12_5 -116.6(10) . . . . ?
C2_5 C3_5 C11_5 C16_5 62.4(13) . . . . ?
C2_5 C3_5 C17_5 C18_5 -66.7(11) . . . . ?
C2_5 C3_5 C17_5 C22_5 118.5(13) . . . . ?
C2_5 C4_5 C5_5 Cl1_5 -5.4(13) . . . . ?
C2_5 C4_5 C5_5 C6_5 171.2(10) . . . . ?
C2_5 C4_5 C9_5 C8_5 -176.2(11) . . . . ?
C3_5 C2_5 C4_5 C5_5 95.6(9) . . . . ?
C3_5 C2_5 C4_5 C9_5 -87.7(10) . . . . ?
C3_5 C11_5 C12_5 C13_5 -178.8(16) . . . . ?
C3_5 C11_5 C16_5 C15_5 -179.2(15) . . . . ?
C3_5 C17_5 C18_5 C19_5 178.1(13) . . . . ?
C3_5 C17_5 C22_5 C21_5 179.2(17) . . . . ?
C4_5 C2_5 C3_5 C10_5 111.2(5) . . . . ?
C4_5 C2_5 C3_5 C11_5 -140.7(5) . . . . ?
C4_5 C2_5 C3_5 C17_5 1.8(7) . . . . ?
C4_5 C2_5 C10_5 C3_5 -105.6(5) . . . . ?
C4_5 C5_5 C6_5 C7_5 8.1(19) . . . . ?
C5_5 C4_5 C9_5 C8_5 0.7(18) . . . . ?
C5_5 C6_5 C7_5 C8_5 -5(2) . . . . ?
C6_5 C7_5 C8_5 Br1_5 -179.2(11) . . . . ?
C6_5 C7_5 C8_5 C9_5 1(2) . . . . ?
C7_5 C8_5 C9_5 C4_5 2(2) . . . . ?
C9_5 C4_5 C5_5 Cl1_5 177.8(10) . . . . ?
C9_5 C4_5 C5_5 C6_5 -5.7(16) . . . . ?
C10_5 C2_5 C3_5 C11_5 108.0(6) . . . . ?
C10_5 C2_5 C3_5 C17_5 -109.4(5) . . . . ?
C10_5 C2_5 C4_5 C5_5 163.4(8) . . . . ?
C10_5 C2_5 C4_5 C9_5 -19.8(10) . . . . ?
C10_5 C3_5 C11_5 C12_5 -47.2(11) . . . . ?
C10_5 C3_5 C11_5 C16_5 131.7(12) . . . . ?
C10_5 C3_5 C17_5 C18_5 -134.9(10) . . . . ?
C10_5 C3_5 C17_5 C22_5 50.2(13) . . . . ?
C11_5 C3_5 C10_5 C2_5 -110.3(5) . . . . ?
C11_5 C3_5 C17_5 C18_5 79.3(11) . . . . ?
C11_5 C3_5 C17_5 C22_5 -95.5(13) . . . . ?
C11_5 C12_5 C13_5 C14_5 -1(3) . . . . ?
C12_5 C11_5 C16_5 C15_5 0(3) . . . . ?
C12_5 C13_5 C14_5 C15_5 -2(4) . . . . ?
C13_5 C14_5 C15_5 C16_5 4(3) . . . . ?
C14_5 C15_5 C16_5 C11_5 -3(3) . . . . ?
C16_5 C11_5 C12_5 C13_5 2(2) . . . . ?
C17_5 C3_5 C10_5 C2_5 106.8(5) . . . . ?
C17_5 C3_5 C11_5 C12_5 98.6(10) . . . . ?
C17_5 C3_5 C11_5 C16_5 -82.4(13) . . . . ?
C17_5 C18_5 C19_5 C20_5 3(3) . . . . ?
C18_5 C17_5 C22_5 C21_5 4(3) . . . . ?
C18_5 C19_5 C20_5 C21_5 3(3) . . . . ?
C19_5 C20_5 C21_5 C22_5 -6(4) . . . . ?
C20_5 C21_5 C22_5 C17_5 2(4) . . . . ?
C22_5 C17_5 C18_5 C19_5 -7(2) . . . . ?
Br1_6 C8_6 C9_6 C4_6 174.4(7) . . . . ?
Cl1_6 C5_6 C6_6 C7_6 -179.9(10) . . . . ?
O1_6 C1_6 C2_6 C3_6 26.6(10) . . . . ?
O1_6 C1_6 C2_6 C4_6 177.0(7) . . . . ?
O1_6 C1_6 C2_6 C10_6 -40.2(9) . . . . ?
O2_6 C1_6 C2_6 C3_6 -155.2(8) . . . . ?
O2_6 C1_6 C2_6 C4_6 -4.7(9) . . . . ?
O2_6 C1_6 C2_6 C10_6 138.0(8) . . . . ?
C1_6 C2_6 C3_6 C10_6 -101.2(5) . . . . ?
C1_6 C2_6 C3_6 C11_6 5.6(8) . . . . ?
C1_6 C2_6 C3_6 C17_6 148.2(5) . . . . ?
C1_6 C2_6 C4_6 C5_6 -72.5(8) . . . . ?
C1_6 C2_6 C4_6 C9_6 115.0(7) . . . . ?
C1_6 C2_6 C10_6 C3_6 114.1(5) . . . . ?
C2_6 C3_6 C11_6 C12_6 -136.7(11) . . . . ?
C2_6 C3_6 C11_6 C16_6 47.1(11) . . . . ?
C2_6 C3_6 C17_6 C18_6 -99.6(10) . . . . ?
C2_6 C3_6 C17_6 C22_6 75.9(9) . . . . ?
C2_6 C4_6 C5_6 Cl1_6 4.6(12) . . . . ?
C2_6 C4_6 C5_6 C6_6 -176.0(9) . . . . ?
C2_6 C4_6 C9_6 C8_6 178.5(8) . . . . ?
C3_6 C2_6 C4_6 C5_6 79.5(8) . . . . ?
C3_6 C2_6 C4_6 C9_6 -93.0(8) . . . . ?
C3_6 C11_6 C12_6 C13_6 -178.8(15) . . . . ?
C3_6 C11_6 C16_6 C15_6 176.2(13) . . . . ?
C3_6 C17_6 C18_6 C19_6 177.4(11) . . . . ?
C3_6 C17_6 C22_6 C21_6 178.8(10) . . . . ?
C4_6 C2_6 C3_6 C10_6 109.8(5) . . . . ?
C4_6 C2_6 C3_6 C11_6 -143.4(5) . . . . ?
C4_6 C2_6 C3_6 C17_6 -0.8(7) . . . . ?
C4_6 C2_6 C10_6 C3_6 -106.1(5) . . . . ?
C4_6 C5_6 C6_6 C7_6 0.7(19) . . . . ?
C5_6 C4_6 C9_6 C8_6 5.6(14) . . . . ?
C5_6 C6_6 C7_6 C8_6 0(2) . . . . ?
C6_6 C7_6 C8_6 Br1_6 -177.2(10) . . . . ?
C6_6 C7_6 C8_6 C9_6 3(2) . . . . ?
C7_6 C8_6 C9_6 C4_6 -5.5(17) . . . . ?
C9_6 C4_6 C5_6 Cl1_6 177.3(7) . . . . ?
C9_6 C4_6 C5_6 C6_6 -3.3(15) . . . . ?
C10_6 C2_6 C3_6 C11_6 106.8(6) . . . . ?
C10_6 C2_6 C3_6 C17_6 -110.5(5) . . . . ?
C10_6 C2_6 C4_6 C5_6 146.8(8) . . . . ?
C10_6 C2_6 C4_6 C9_6 -25.6(8) . . . . ?
C10_6 C3_6 C11_6 C12_6 -67.3(12) . . . . ?
C10_6 C3_6 C11_6 C16_6 116.4(10) . . . . ?
C10_6 C3_6 C17_6 C18_6 -167.9(9) . . . . ?
C10_6 C3_6 C17_6 C22_6 7.6(10) . . . . ?
C11_6 C3_6 C10_6 C2_6 -111.5(5) . . . . ?
C11_6 C3_6 C17_6 C18_6 46.8(10) . . . . ?
C11_6 C3_6 C17_6 C22_6 -137.7(8) . . . . ?
C11_6 C12_6 C13_6 C14_6 5(3) . . . . ?
C12_6 C11_6 C16_6 C15_6 0(2) . . . . ?
C12_6 C13_6 C14_6 C15_6 -5(3) . . . . ?
C13_6 C14_6 C15_6 C16_6 3(3) . . . . ?
C14_6 C15_6 C16_6 C11_6 0(3) . . . . ?
C16_6 C11_6 C12_6 C13_6 -2(2) . . . . ?
C17_6 C3_6 C10_6 C2_6 105.7(5) . . . . ?
C17_6 C3_6 C11_6 C12_6 78.6(12) . . . . ?
C17_6 C3_6 C11_6 C16_6 -97.6(10) . . . . ?
C17_6 C18_6 C19_6 C20_6 4(2) . . . . ?
C18_6 C17_6 C22_6 C21_6 -5.4(17) . . . . ?
C18_6 C19_6 C20_6 C21_6 -6(2) . . . . ?
C19_6 C20_6 C21_6 C22_6 2(2) . . . . ?
C20_6 C21_6 C22_6 C17_6 4(2) . . . . ?
C22_6 C17_6 C18_6 C19_6 1.6(18) . . . . ?
Br1_7 C8_7 C9_7 C4_7 -178.9(10) . . . . ?
Cl1_7 C5_7 C6_7 C7_7 178.6(13) . . . . ?
O1_7 C1_7 C2_7 C3_7 25.5(9) . . . . ?
O1_7 C1_7 C2_7 C4_7 176.1(7) . . . . ?
O1_7 C1_7 C2_7 C10_7 -41.3(9) . . . . ?
O2_7 C1_7 C2_7 C3_7 -148.1(7) . . . . ?
O2_7 C1_7 C2_7 C4_7 2.5(8) . . . . ?
O2_7 C1_7 C2_7 C10_7 145.1(7) . . . . ?
C1_7 C2_7 C3_7 C10_7 -101.4(5) . . . . ?
C1_7 C2_7 C3_7 C11_7 5.2(7) . . . . ?
C1_7 C2_7 C3_7 C17_7 147.8(5) . . . . ?
C1_7 C2_7 C4_7 C5_7 -71.9(10) . . . . ?
C1_7 C2_7 C4_7 C9_7 102.9(9) . . . . ?
C1_7 C2_7 C10_7 C3_7 113.9(5) . . . . ?
C2_7 C3_7 C11_7 C12_7 -131.2(13) . . . . ?
C2_7 C3_7 C11_7 C16_7 47.8(12) . . . . ?
C2_7 C3_7 C17_7 C18_7 -96.0(13) . . . . ?
C2_7 C3_7 C17_7 C22_7 78.0(12) . . . . ?
C2_7 C4_7 C5_7 Cl1_7 1.1(15) . . . . ?
C2_7 C4_7 C5_7 C6_7 -177.0(11) . . . . ?
C2_7 C4_7 C9_7 C8_7 178.2(11) . . . . ?
C3_7 C2_7 C4_7 C5_7 80.1(10) . . . . ?
C3_7 C2_7 C4_7 C9_7 -105.1(9) . . . . ?
C3_7 C11_7 C12_7 C13_7 179.0(16) . . . . ?
C3_7 C11_7 C16_7 C15_7 -179.2(13) . . . . ?
C3_7 C17_7 C18_7 C19_7 176.3(15) . . . . ?
C3_7 C17_7 C22_7 C21_7 178.0(15) . . . . ?
C4_7 C2_7 C3_7 C10_7 109.5(5) . . . . ?
C4_7 C2_7 C3_7 C11_7 -143.9(5) . . . . ?
C4_7 C2_7 C3_7 C17_7 -1.3(7) . . . . ?
C4_7 C2_7 C10_7 C3_7 -106.5(5) . . . . ?
C4_7 C5_7 C6_7 C7_7 -3(2) . . . . ?
C5_7 C4_7 C9_7 C8_7 -6.6(18) . . . . ?
C5_7 C6_7 C7_7 C8_7 -3(2) . . . . ?
C6_7 C7_7 C8_7 Br1_7 -176.1(14) . . . . ?
C6_7 C7_7 C8_7 C9_7 4(3) . . . . ?
C7_7 C8_7 C9_7 C4_7 1(2) . . . . ?
C9_7 C4_7 C5_7 Cl1_7 -173.9(10) . . . . ?
C9_7 C4_7 C5_7 C6_7 8.0(18) . . . . ?
C10_7 C2_7 C3_7 C11_7 106.6(6) . . . . ?
C10_7 C2_7 C3_7 C17_7 -110.8(5) . . . . ?
C10_7 C2_7 C4_7 C5_7 147.5(9) . . . . ?
C10_7 C2_7 C4_7 C9_7 -37.7(10) . . . . ?
C10_7 C3_7 C11_7 C12_7 -61.9(13) . . . . ?
C10_7 C3_7 C11_7 C16_7 117.1(11) . . . . ?
C10_7 C3_7 C17_7 C18_7 -164.4(12) . . . . ?
C10_7 C3_7 C17_7 C22_7 9.6(12) . . . . ?
C11_7 C3_7 C10_7 C2_7 -111.6(5) . . . . ?
C11_7 C3_7 C17_7 C18_7 50.3(13) . . . . ?
C11_7 C3_7 C17_7 C22_7 -135.7(11) . . . . ?
C11_7 C12_7 C13_7 C14_7 -3(3) . . . . ?
C12_7 C11_7 C16_7 C15_7 0(2) . . . . ?
C12_7 C13_7 C14_7 C15_7 5(3) . . . . ?
C13_7 C14_7 C15_7 C16_7 -6(3) . . . . ?
C14_7 C15_7 C16_7 C11_7 3(3) . . . . ?
C16_7 C11_7 C12_7 C13_7 0(3) . . . . ?
C17_7 C3_7 C10_7 C2_7 105.6(5) . . . . ?
C17_7 C3_7 C11_7 C12_7 84.2(13) . . . . ?
C17_7 C3_7 C11_7 C16_7 -96.8(11) . . . . ?
C17_7 C18_7 C19_7 C20_7 7(3) . . . . ?
C18_7 C17_7 C22_7 C21_7 -8(2) . . . . ?
C18_7 C19_7 C20_7 C21_7 -9(3) . . . . ?
C19_7 C20_7 C21_7 C22_7 4(3) . . . . ?
C20_7 C21_7 C22_7 C17_7 5(3) . . . . ?
C22_7 C17_7 C18_7 C19_7 2(3) . . . . ?
Br1_8 C8_8 C9_8 C4_8 -176.9(11) . . . . ?
Cl1_8 C5_8 C6_8 C7_8 -179.6(14) . . . . ?
O1_8 C1_8 C2_8 C3_8 23.0(10) . . . . ?
O1_8 C1_8 C2_8 C4_8 173.2(8) . . . . ?
O1_8 C1_8 C2_8 C10_8 -43.7(9) . . . . ?
O2_8 C1_8 C2_8 C3_8 -155.8(8) . . . . ?
O2_8 C1_8 C2_8 C4_8 -5.6(9) . . . . ?
O2_8 C1_8 C2_8 C10_8 137.4(8) . . . . ?
C1_8 C2_8 C3_8 C10_8 -101.5(5) . . . . ?
C1_8 C2_8 C3_8 C11_8 5.4(7) . . . . ?
C1_8 C2_8 C3_8 C17_8 147.8(5) . . . . ?
C1_8 C2_8 C4_8 C5_8 -71.6(10) . . . . ?
C1_8 C2_8 C4_8 C9_8 117.4(10) . . . . ?
C1_8 C2_8 C10_8 C3_8 113.8(5) . . . . ?
C2_8 C3_8 C11_8 C12_8 -128.8(10) . . . . ?
C2_8 C3_8 C11_8 C16_8 54.0(11) . . . . ?
C2_8 C3_8 C17_8 C18_8 -96.2(9) . . . . ?
C2_8 C3_8 C17_8 C22_8 86.4(9) . . . . ?
C2_8 C4_8 C5_8 Cl1_8 8.3(15) . . . . ?
C2_8 C4_8 C5_8 C6_8 -177.5(12) . . . . ?
C2_8 C4_8 C9_8 C8_8 176.1(12) . . . . ?
C3_8 C2_8 C4_8 C5_8 80.0(10) . . . . ?
C3_8 C2_8 C4_8 C9_8 -91.0(10) . . . . ?
C3_8 C11_8 C12_8 C13_8 -177.8(12) . . . . ?
C3_8 C11_8 C16_8 C15_8 175.3(11) . . . . ?
C3_8 C17_8 C18_8 C19_8 179.5(10) . . . . ?
C3_8 C17_8 C22_8 C21_8 -179.3(11) . . . . ?
C4_8 C2_8 C3_8 C10_8 109.8(5) . . . . ?
C4_8 C2_8 C3_8 C11_8 -143.3(5) . . . . ?
C4_8 C2_8 C3_8 C17_8 -0.9(7) . . . . ?
C4_8 C2_8 C10_8 C3_8 -106.2(5) . . . . ?
C4_8 C5_8 C6_8 C7_8 6(2) . . . . ?
C5_8 C4_8 C9_8 C8_8 4.7(19) . . . . ?
C5_8 C6_8 C7_8 C8_8 -4(3) . . . . ?
C6_8 C7_8 C8_8 Br1_8 176.2(14) . . . . ?
C6_8 C7_8 C8_8 C9_8 2(3) . . . . ?
C7_8 C8_8 C9_8 C4_8 -3(2) . . . . ?
C9_8 C4_8 C5_8 Cl1_8 179.5(11) . . . . ?
C9_8 C4_8 C5_8 C6_8 -6.3(19) . . . . ?
C10_8 C2_8 C3_8 C11_8 106.8(6) . . . . ?
C10_8 C2_8 C3_8 C17_8 -110.8(5) . . . . ?
C10_8 C2_8 C4_8 C5_8 147.4(9) . . . . ?
C10_8 C2_8 C4_8 C9_8 -23.5(11) . . . . ?
C10_8 C3_8 C11_8 C12_8 -59.5(10) . . . . ?
C10_8 C3_8 C11_8 C16_8 123.3(10) . . . . ?
C10_8 C3_8 C17_8 C18_8 -164.6(8) . . . . ?
C10_8 C3_8 C17_8 C22_8 18.1(10) . . . . ?
C11_8 C3_8 C10_8 C2_8 -111.4(5) . . . . ?
C11_8 C3_8 C17_8 C18_8 49.9(9) . . . . ?
C11_8 C3_8 C17_8 C22_8 -127.5(9) . . . . ?
C11_8 C12_8 C13_8 C14_8 0(3) . . . . ?
C12_8 C11_8 C16_8 C15_8 -1.8(19) . . . . ?
C12_8 C13_8 C14_8 C15_8 2(3) . . . . ?
C13_8 C14_8 C15_8 C16_8 -5(3) . . . . ?
C14_8 C15_8 C16_8 C11_8 5(2) . . . . ?
C16_8 C11_8 C12_8 C13_8 0(2) . . . . ?
C17_8 C3_8 C10_8 C2_8 105.6(5) . . . . ?
C17_8 C3_8 C11_8 C12_8 86.8(10) . . . . ?
C17_8 C3_8 C11_8 C16_8 -90.5(10) . . . . ?
C17_8 C18_8 C19_8 C20_8 3(2) . . . . ?
C18_8 C17_8 C22_8 C21_8 3.2(17) . . . . ?
C18_8 C19_8 C20_8 C21_8 -3(2) . . . . ?
C19_8 C20_8 C21_8 C22_8 4(2) . . . . ?
C20_8 C21_8 C22_8 C17_8 -4(2) . . . . ?
C22_8 C17_8 C18_8 C19_8 -3.0(17) . . . . ?
Br1_12 C8_12 C9_12 C4_12 -176.5(17) . . . . ?
Cl1_12 C5_12 C6_12 C7_12 -177(3) . . . . ?
O1_12 C1_12 C2_12 C3_12 23.5(19) . . . . ?
O1_12 C1_12 C2_12 C4_12 174.3(18) . . . . ?
O1_12 C1_12 C2_12 C10_12 -43.3(19) . . . . ?
O2_12 C1_12 C2_12 C3_12 -151.9(15) . . . . ?
O2_12 C1_12 C2_12 C4_12 -1.1(15) . . . . ?
O2_12 C1_12 C2_12 C10_12 141.4(15) . . . . ?
C1_12 C2_12 C3_12 C10_12 -101.2(5) . . . . ?
C1_12 C2_12 C3_12 C11_12 5.3(8) . . . . ?
C1_12 C2_12 C3_12 C17_12 148.3(5) . . . . ?
C1_12 C2_12 C4_12 C5_12 -80.0(15) . . . . ?
C1_12 C2_12 C4_12 C9_12 106.7(12) . . . . ?
C1_12 C2_12 C10_12 C3_12 114.0(5) . . . . ?
C2_12 C3_12 C11_12 C12_12 -130.0(16) . . . . ?
C2_12 C3_12 C11_12 C16_12 46.7(16) . . . . ?
C2_12 C3_12 C17_12 C18_12 -130.4(14) . . . . ?
C2_12 C3_12 C17_12 C22_12 51.9(16) . . . . ?
C2_12 C4_12 C5_12 Cl1_12 5(2) . . . . ?
C2_12 C4_12 C5_12 C6_12 -174(2) . . . . ?
C2_12 C4_12 C9_12 C8_12 169.2(17) . . . . ?
C3_12 C2_12 C4_12 C5_12 72.2(15) . . . . ?
C3_12 C2_12 C4_12 C9_12 -101.1(13) . . . . ?
C3_12 C11_12 C12_12 C13_12 179.0(19) . . . . ?
C3_12 C11_12 C16_12 C15_12 -172.2(16) . . . . ?
C3_12 C17_12 C18_12 C19_12 174.7(17) . . . . ?
C3_12 C17_12 C22_12 C21_12 -178.1(19) . . . . ?
C4_12 C2_12 C3_12 C10_12 109.5(5) . . . . ?
C4_12 C2_12 C3_12 C11_12 -144.0(5) . . . . ?
C4_12 C2_12 C3_12 C17_12 -0.9(7) . . . . ?
C4_12 C2_12 C10_12 C3_12 -106.5(5) . . . . ?
C4_12 C5_12 C6_12 C7_12 2(5) . . . . ?
C5_12 C4_12 C9_12 C8_12 -5(3) . . . . ?
C5_12 C6_12 C7_12 C8_12 0(5) . . . . ?
C6_12 C7_12 C8_12 Br1_12 179(3) . . . . ?
C6_12 C7_12 C8_12 C9_12 -5(4) . . . . ?
C7_12 C8_12 C9_12 C4_12 7(3) . . . . ?
C9_12 C4_12 C5_12 Cl1_12 178.8(17) . . . . ?
C9_12 C4_12 C5_12 C6_12 0(3) . . . . ?
C10_12 C2_12 C3_12 C11_12 106.5(6) . . . . ?
C10_12 C2_12 C3_12 C17_12 -110.4(5) . . . . ?
C10_12 C2_12 C4_12 C5_12 139.7(15) . . . . ?
C10_12 C2_12 C4_12 C9_12 -33.7(13) . . . . ?
C10_12 C3_12 C11_12 C12_12 -60.6(17) . . . . ?
C10_12 C3_12 C11_12 C16_12 116.1(15) . . . . ?
C10_12 C3_12 C17_12 C18_12 161.3(14) . . . . ?
C10_12 C3_12 C17_12 C22_12 -16.5(16) . . . . ?
C11_12 C3_12 C10_12 C2_12 -111.8(5) . . . . ?
C11_12 C3_12 C17_12 C18_12 16.4(15) . . . . ?
C11_12 C3_12 C17_12 C22_12 -161.4(15) . . . . ?
C11_12 C12_12 C13_12 C14_12 -6(4) . . . . ?
C12_12 C11_12 C16_12 C15_12 4(3) . . . . ?
C12_12 C13_12 C14_12 C15_12 3(4) . . . . ?
C13_12 C14_12 C15_12 C16_12 4(4) . . . . ?
C14_12 C15_12 C16_12 C11_12 -8(3) . . . . ?
C16_12 C11_12 C12_12 C13_12 2(3) . . . . ?
C17_12 C3_12 C10_12 C2_12 105.9(5) . . . . ?
C17_12 C3_12 C11_12 C12_12 84.9(16) . . . . ?
C17_12 C3_12 C11_12 C16_12 -98.4(15) . . . . ?
C17_12 C18_12 C19_12 C20_12 8(3) . . . . ?
C18_12 C17_12 C22_12 C21_12 4(3) . . . . ?
C18_12 C19_12 C20_12 C21_12 -4(4) . . . . ?
C19_12 C20_12 C21_12 C22_12 1(5) . . . . ?
C20_12 C21_12 C22_12 C17_12 -1(4) . . . . ?
C22_12 C17_12 C18_12 C19_12 -7(3) . . . . ?
Br1_1 C8_1 C9_1 C4_1 179.5(9) . . . . ?
Cl1_1 C5_1 C6_1 C7_1 173.8(11) . . . . ?
O1_1 C1_1 C2_1 C3_1 27.8(10) . . . . ?
O1_1 C1_1 C2_1 C4_1 179.2(8) . . . . ?
O1_1 C1_1 C2_1 C10_1 -38.8(10) . . . . ?
O2_1 C1_1 C2_1 C3_1 -148.7(8) . . . . ?
O2_1 C1_1 C2_1 C4_1 2.8(10) . . . . ?
O2_1 C1_1 C2_1 C10_1 144.7(8) . . . . ?
C1_1 C2_1 C3_1 C10_1 -101.1(5) . . . . ?
C1_1 C2_1 C3_1 C11_1 5.6(7) . . . . ?
C1_1 C2_1 C3_1 C17_1 148.3(5) . . . . ?
C1_1 C2_1 C4_1 C5_1 -73.5(9) . . . . ?
C1_1 C2_1 C4_1 C9_1 96.9(8) . . . . ?
C1_1 C2_1 C10_1 C3_1 113.9(5) . . . . ?
C2_1 C3_1 C11_1 C12_1 -129.4(10) . . . . ?
C2_1 C3_1 C11_1 C16_1 45.0(13) . . . . ?
C2_1 C3_1 C17_1 C18_1 -102.8(10) . . . . ?
C2_1 C3_1 C17_1 C22_1 81.9(10) . . . . ?
C2_1 C4_1 C5_1 Cl1_1 -3.8(13) . . . . ?
C2_1 C4_1 C5_1 C6_1 174.9(9) . . . . ?
C2_1 C4_1 C9_1 C8_1 -169.7(10) . . . . ?
C3_1 C2_1 C4_1 C5_1 79.1(9) . . . . ?
C3_1 C2_1 C4_1 C9_1 -110.5(8) . . . . ?
C3_1 C11_1 C12_1 C13_1 -178.4(13) . . . . ?
C3_1 C11_1 C16_1 C15_1 177.3(15) . . . . ?
C3_1 C17_1 C18_1 C19_1 -179.3(12) . . . . ?
C3_1 C17_1 C22_1 C21_1 176.0(15) . . . . ?
C4_1 C2_1 C3_1 C10_1 109.1(5) . . . . ?
C4_1 C2_1 C3_1 C11_1 -144.3(5) . . . . ?
C4_1 C2_1 C3_1 C17_1 -1.5(7) . . . . ?
C4_1 C2_1 C10_1 C3_1 -107.0(5) . . . . ?
C4_1 C5_1 C6_1 C7_1 -4.9(19) . . . . ?
C5_1 C4_1 C9_1 C8_1 1.3(16) . . . . ?
C5_1 C6_1 C7_1 C8_1 0(2) . . . . ?
C6_1 C7_1 C8_1 Br1_1 179.6(11) . . . . ?
C6_1 C7_1 C8_1 C9_1 6(2) . . . . ?
C7_1 C8_1 C9_1 C4_1 -6(2) . . . . ?
C9_1 C4_1 C5_1 Cl1_1 -174.5(9) . . . . ?
C9_1 C4_1 C5_1 C6_1 4.1(15) . . . . ?
C10_1 C2_1 C3_1 C11_1 106.6(6) . . . . ?
C10_1 C2_1 C3_1 C17_1 -110.6(5) . . . . ?
C10_1 C2_1 C4_1 C5_1 146.6(8) . . . . ?
C10_1 C2_1 C4_1 C9_1 -43.0(9) . . . . ?
C10_1 C3_1 C11_1 C12_1 -60.1(10) . . . . ?
C10_1 C3_1 C11_1 C16_1 114.4(12) . . . . ?
C10_1 C3_1 C17_1 C18_1 -171.3(10) . . . . ?
C10_1 C3_1 C17_1 C22_1 13.4(11) . . . . ?
C11_1 C3_1 C10_1 C2_1 -111.5(5) . . . . ?
C11_1 C3_1 C17_1 C18_1 43.6(11) . . . . ?
C11_1 C3_1 C17_1 C22_1 -131.7(10) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1(3) . . . . ?
C12_1 C11_1 C16_1 C15_1 -8(2) . . . . ?
C12_1 C13_1 C14_1 C15_1 -4(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 2(4) . . . . ?
C14_1 C15_1 C16_1 C11_1 4(3) . . . . ?
C16_1 C11_1 C12_1 C13_1 7(2) . . . . ?
C17_1 C3_1 C10_1 C2_1 105.9(5) . . . . ?
C17_1 C3_1 C11_1 C12_1 85.7(10) . . . . ?
C17_1 C3_1 C11_1 C16_1 -99.9(12) . . . . ?
C17_1 C18_1 C19_1 C20_1 6(2) . . . . ?
C18_1 C17_1 C22_1 C21_1 0(2) . . . . ?
C18_1 C19_1 C20_1 C21_1 -5(3) . . . . ?
C19_1 C20_1 C21_1 C22_1 1(3) . . . . ?
C20_1 C21_1 C22_1 C17_1 1(3) . . . . ?
C22_1 C17_1 C18_1 C19_1 -4(2) . . . . ?
Br1_4 C8_4 C9_4 C4_4 -178.8(15) . . . . ?
Cl1_4 C5_4 C6_4 C7_4 180(2) . . . . ?
O1_4 C1_4 C2_4 C3_4 29.2(15) . . . . ?
O1_4 C1_4 C2_4 C4_4 179.0(14) . . . . ?
O1_4 C1_4 C2_4 C10_4 -37.5(15) . . . . ?
O2_4 C1_4 C2_4 C3_4 -161.2(12) . . . . ?
O2_4 C1_4 C2_4 C4_4 -11.3(12) . . . . ?
O2_4 C1_4 C2_4 C10_4 132.1(12) . . . . ?
C1_4 C2_4 C3_4 C10_4 -101.1(5) . . . . ?
C1_4 C2_4 C3_4 C11_4 6.1(8) . . . . ?
C1_4 C2_4 C3_4 C17_4 148.7(5) . . . . ?
C1_4 C2_4 C4_4 C5_4 -73.0(13) . . . . ?
C1_4 C2_4 C4_4 C9_4 103.8(13) . . . . ?
C1_4 C2_4 C10_4 C3_4 114.0(5) . . . . ?
C2_4 C3_4 C11_4 C12_4 -139.3(14) . . . . ?
C2_4 C3_4 C11_4 C16_4 43.4(14) . . . . ?
C2_4 C3_4 C17_4 C18_4 -99.9(12) . . . . ?
C2_4 C3_4 C17_4 C22_4 69.3(12) . . . . ?
C2_4 C4_4 C5_4 Cl1_4 0(2) . . . . ?
C2_4 C4_4 C5_4 C6_4 -176.0(18) . . . . ?
C2_4 C4_4 C9_4 C8_4 179.3(16) . . . . ?
C3_4 C2_4 C4_4 C5_4 78.4(13) . . . . ?
C3_4 C2_4 C4_4 C9_4 -104.9(13) . . . . ?
C3_4 C11_4 C12_4 C13_4 -172.1(17) . . . . ?
C3_4 C11_4 C16_4 C15_4 171.3(14) . . . . ?
C3_4 C17_4 C18_4 C19_4 176.9(16) . . . . ?
C3_4 C17_4 C22_4 C21_4 -170.0(14) . . . . ?
C4_4 C2_4 C3_4 C10_4 110.5(5) . . . . ?
C4_4 C2_4 C3_4 C11_4 -142.2(5) . . . . ?
C4_4 C2_4 C3_4 C17_4 0.3(7) . . . . ?
C4_4 C2_4 C10_4 C3_4 -105.7(5) . . . . ?
C4_4 C5_4 C6_4 C7_4 -4(4) . . . . ?
C5_4 C4_4 C9_4 C8_4 -4(3) . . . . ?
C5_4 C6_4 C7_4 C8_4 -4(4) . . . . ?
C6_4 C7_4 C8_4 Br1_4 -178(2) . . . . ?
C6_4 C7_4 C8_4 C9_4 7(4) . . . . ?
C7_4 C8_4 C9_4 C4_4 -3(3) . . . . ?
C9_4 C4_4 C5_4 Cl1_4 -176.5(16) . . . . ?
C9_4 C4_4 C5_4 C6_4 7(3) . . . . ?
C10_4 C2_4 C3_4 C11_4 107.3(6) . . . . ?
C10_4 C2_4 C3_4 C17_4 -110.2(5) . . . . ?
C10_4 C2_4 C4_4 C5_4 145.9(13) . . . . ?
C10_4 C2_4 C4_4 C9_4 -37.3(14) . . . . ?
C10_4 C3_4 C11_4 C12_4 -69.9(15) . . . . ?
C10_4 C3_4 C11_4 C16_4 112.7(13) . . . . ?
C10_4 C3_4 C17_4 C18_4 -168.1(11) . . . . ?
C10_4 C3_4 C17_4 C22_4 1.2(12) . . . . ?
C11_4 C3_4 C10_4 C2_4 -111.2(5) . . . . ?
C11_4 C3_4 C17_4 C18_4 46.2(12) . . . . ?
C11_4 C3_4 C17_4 C22_4 -144.5(11) . . . . ?
C11_4 C12_4 C13_4 C14_4 -5(3) . . . . ?
C12_4 C11_4 C16_4 C15_4 -6(2) . . . . ?
C12_4 C13_4 C14_4 C15_4 6(3) . . . . ?
C13_4 C14_4 C15_4 C16_4 -7(3) . . . . ?
C14_4 C15_4 C16_4 C11_4 7(3) . . . . ?
C16_4 C11_4 C12_4 C13_4 5(3) . . . . ?
C17_4 C3_4 C10_4 C2_4 105.8(5) . . . . ?
C17_4 C3_4 C11_4 C12_4 76.1(15) . . . . ?
C17_4 C3_4 C11_4 C16_4 -101.2(13) . . . . ?
C17_4 C18_4 C19_4 C20_4 -7(3) . . . . ?
C18_4 C17_4 C22_4 C21_4 0(2) . . . . ?
C18_4 C19_4 C20_4 C21_4 0(4) . . . . ?
C19_4 C20_4 C21_4 C22_4 7(3) . . . . ?
C20_4 C21_4 C22_4 C17_4 -7(3) . . . . ?
C22_4 C17_4 C18_4 C19_4 7(2) . . . . ?
Br1_2 C8_2 C9_2 C4_2 -178.8(10) . . . . ?
Cl1_2 C5_2 C6_2 C7_2 -176.8(9) . . . . ?
O1_2 C1_2 C2_2 C3_2 25.3(9) . . . . ?
O1_2 C1_2 C2_2 C4_2 175.4(8) . . . . ?
O1_2 C1_2 C2_2 C10_2 -41.4(9) . . . . ?
O2_2 C1_2 C2_2 C3_2 -151.0(7) . . . . ?
O2_2 C1_2 C2_2 C4_2 -0.9(9) . . . . ?
O2_2 C1_2 C2_2 C10_2 142.3(7) . . . . ?
C1_2 C2_2 C3_2 C10_2 -101.4(5) . . . . ?
C1_2 C2_2 C3_2 C11_2 5.5(7) . . . . ?
C1_2 C2_2 C3_2 C17_2 148.0(5) . . . . ?
C1_2 C2_2 C4_2 C5_2 -62.0(9) . . . . ?
C1_2 C2_2 C4_2 C9_2 116.7(10) . . . . ?
C1_2 C2_2 C10_2 C3_2 113.6(5) . . . . ?
C2_2 C3_2 C11_2 C12_2 -132.6(9) . . . . ?
C2_2 C3_2 C11_2 C16_2 52.1(12) . . . . ?
C2_2 C3_2 C17_2 C18_2 -95.6(10) . . . . ?
C2_2 C3_2 C17_2 C22_2 74.0(13) . . . . ?
C2_2 C4_2 C5_2 Cl1_2 -6.3(13) . . . . ?
C2_2 C4_2 C5_2 C6_2 172.1(9) . . . . ?
C2_2 C4_2 C9_2 C8_2 -173.5(11) . . . . ?
C3_2 C2_2 C4_2 C5_2 89.4(9) . . . . ?
C3_2 C2_2 C4_2 C9_2 -91.8(10) . . . . ?
C3_2 C11_2 C12_2 C13_2 -172.4(11) . . . . ?
C3_2 C11_2 C16_2 C15_2 174.8(14) . . . . ?
C3_2 C17_2 C18_2 C19_2 -179.5(11) . . . . ?
C3_2 C17_2 C22_2 C21_2 -174.0(15) . . . . ?
C4_2 C2_2 C3_2 C10_2 109.9(5) . . . . ?
C4_2 C2_2 C3_2 C11_2 -143.1(5) . . . . ?
C4_2 C2_2 C3_2 C17_2 -0.7(7) . . . . ?
C4_2 C2_2 C10_2 C3_2 -106.2(5) . . . . ?
C4_2 C5_2 C6_2 C7_2 4.8(17) . . . . ?
C5_2 C4_2 C9_2 C8_2 5.4(19) . . . . ?
C5_2 C6_2 C7_2 C8_2 -1.3(18) . . . . ?
C6_2 C7_2 C8_2 Br1_2 176.6(10) . . . . ?
C6_2 C7_2 C8_2 C9_2 0(2) . . . . ?
C7_2 C8_2 C9_2 C4_2 -2(2) . . . . ?
C9_2 C4_2 C5_2 Cl1_2 174.9(10) . . . . ?
C9_2 C4_2 C5_2 C6_2 -6.7(16) . . . . ?
C10_2 C2_2 C3_2 C11_2 106.9(6) . . . . ?
C10_2 C2_2 C3_2 C17_2 -110.6(5) . . . . ?
C10_2 C2_2 C4_2 C5_2 156.9(8) . . . . ?
C10_2 C2_2 C4_2 C9_2 -24.3(11) . . . . ?
C10_2 C3_2 C11_2 C12_2 -63.3(10) . . . . ?
C10_2 C3_2 C11_2 C16_2 121.4(11) . . . . ?
C10_2 C3_2 C17_2 C18_2 -163.9(9) . . . . ?
C10_2 C3_2 C17_2 C22_2 5.6(13) . . . . ?
C11_2 C3_2 C10_2 C2_2 -111.3(5) . . . . ?
C11_2 C3_2 C17_2 C18_2 50.5(10) . . . . ?
C11_2 C3_2 C17_2 C22_2 -139.9(13) . . . . ?
C11_2 C12_2 C13_2 C14_2 -4(2) . . . . ?
C12_2 C11_2 C16_2 C15_2 0(2) . . . . ?
C12_2 C13_2 C14_2 C15_2 1(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 1(3) . . . . ?
C14_2 C15_2 C16_2 C11_2 -2(3) . . . . ?
C16_2 C11_2 C12_2 C13_2 3.1(19) . . . . ?
C17_2 C3_2 C10_2 C2_2 105.7(5) . . . . ?
C17_2 C3_2 C11_2 C12_2 82.8(9) . . . . ?
C17_2 C3_2 C11_2 C16_2 -92.5(11) . . . . ?
C17_2 C18_2 C19_2 C20_2 -7(2) . . . . ?
C18_2 C17_2 C22_2 C21_2 -4(2) . . . . ?
C18_2 C19_2 C20_2 C21_2 -4(3) . . . . ?
C19_2 C20_2 C21_2 C22_2 11(2) . . . . ?
C20_2 C21_2 C22_2 C17_2 -6(3) . . . . ?
C22_2 C17_2 C18_2 C19_2 10.3(19) . . . . ?
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-7 2 36 1.50 -0.76
-6 2 36 -1.09 -0.19
-5 2 36 0.15 0.39
-4 2 36 -1.87 -0.05
-3 2 36 -2.00 1.54
-2 2 36 -1.64 2.61
-1 2 36 0.68 1.14
0 2 36 -0.77 -1.80
-15 3 36 0.93 -0.68
-14 3 36 1.92 0.52
-13 3 36 -0.68 0.66
-12 3 36 0.27 -0.36
-11 3 36 0.63 1.28
-10 3 36 -1.05 -0.23
-9 3 36 1.08 1.03
-8 3 36 0.86 0.79
-7 3 36 -1.14 -0.26
-6 3 36 0.78 -0.95
-5 3 36 0.71 0.98
-4 3 36 -1.12 -0.39
-3 3 36 -0.19 -0.14
-2 3 36 0.49 -0.35
-1 3 36 -0.62 -0.73
0 3 36 -1.62 -0.04
-15 4 36 -0.74 -0.49
-14 4 36 0.19 0.23
-13 4 36 -0.34 -0.79
-12 4 36 0.37 1.91
-11 4 36 1.05 -0.92
-10 4 36 -1.18 -0.89
-9 4 36 0.97 1.59
-8 4 36 -1.60 0.29
-7 4 36 0.37 -1.05
-6 4 36 -0.42 1.80
-5 4 36 -0.10 0.78
-4 4 36 0.99 0.12
-3 4 36 1.91 1.68
-2 4 36 0.60 0.49
-1 4 36 2.25 2.47
-14 5 36 0.44 0.09
-13 5 36 -0.36 0.71
-12 5 36 -0.55 1.89
-11 5 36 0.08 -0.40
-10 5 36 0.11 -1.23
-9 5 36 -2.25 3.79
-8 5 36 -0.92 -0.14
-7 5 36 1.45 -0.84
-6 5 36 0.44 -1.51
-5 5 36 0.60 0.06
-4 5 36 0.82 -0.17
-3 5 36 0.10 -1.08
-2 5 36 -1.19 0.89
-12 6 36 1.15 -0.05
-11 6 36 1.06 1.37
-10 6 36 -1.73 0.37
-9 6 36 0.38 -1.04
-8 6 36 2.03 -1.49
-7 6 36 1.50 -1.65
-6 6 36 -0.75 -1.08
-5 6 36 0.40 -0.37
-4 6 36 0.19 -0.45
-3 6 36 -0.46 1.29
-10 7 36 0.54 -1.17
-9 7 36 -0.05 0.27
-8 7 36 -0.09 -1.01
-7 7 36 0.08 -0.48
-6 7 36 -0.32 -0.83
-5 7 36 -1.23 -0.27
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 31017)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
;
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-6 0 1 12.638
-1 0 1 2.269
0 0 1 1.584
1 0 1 3.022
0 0 2 3.169
3 1 2 8.408
-9 4 2 21.846
7 0 3 17.322
2 1 3 7.743
6 1 4 16.377
-2 1 7 11.029
0 6 7 19.349
2 5 8 19.773
-4 0 9 14.492
1 0 9 15.198
1 1 9 15.424
-4 4 9 17.930
0 2 10 16.891
-5 3 10 18.380
2 3 10 19.571
2 5 10 22.331
1 1 11 18.672
-1 2 11 17.972
1 3 11 20.142
-1 4 11 20.208
3 0 12 22.339
-2 2 12 19.290
-1 0 13 20.498
_platon_squeeze_details
;
TITL wl-2cl5br_a.res in P2(1)
CELL 21.4690 17.1974 29.1637 90.00 106.96 90.00
SPGR P21
# Solvent Accessible Volume = 3410
# Electrons Found in S.A.V. = 587
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.030 0.911 0.376 ! 4.17 eA-3
C102 0.025 0.036 0.768 ! 3.58 eA-3
C103 0.123 0.110 0.808 ! 3.51 eA-3
C104 0.304 0.648 0.912 ! 2.93 eA-3
Q105 0.664 0.011 0.592 ! 2.88 eA-3
C106 0.023 0.893 0.412 ! 2.88 eA-3
C107 0.991 0.326 0.599 ! 2.77 eA-3
C108 0.992 0.470 0.294 ! 2.73 eA-3
C109 0.376 0.599 0.261 ! 2.68 eA-3
C110 0.328 0.718 0.911 ! 2.61 eA-3
Q111 0.743 0.607 0.714 ! 2.55 eA-3
C112 0.874 0.661 0.345 ! 2.43 eA-3
C113 0.025 0.404 0.341 ! 2.43 eA-3
C114 0.451 0.988 0.978 ! 2.40 eA-3
C115 0.307 0.764 0.857 ! 2.35 eA-3
C116 0.704 0.030 0.040 ! 2.32 eA-3
C117 0.085 0.751 0.500 ! 2.29 eA-3
C118 0.585 0.928 0.625 ! 2.27 eA-3
C119 0.117 0.155 0.633 ! 2.25 eA-3
C120 0.976 0.313 0.570 ! 2.24 eA-3
C121 0.727 0.496 0.231 ! 2.18 eA-3
C122 0.351 0.500 0.040 ! 2.14 eA-3
Q123 0.024 0.266 0.301 ! 2.13 eA-3
C124 0.381 0.565 0.240 ! 2.12 eA-3
C125 0.260 0.978 0.787 ! 2.09 eA-3
Q126 0.436 0.011 0.365 ! 2.08 eA-3
C127 0.328 0.455 0.012 ! 2.07 eA-3
C128 0.320 0.433 0.355 ! 2.06 eA-3
C129 0.671 0.880 0.625 ! 2.04 eA-3
Q130 0.134 0.454 0.114 ! 2.03 eA-3
C131 0.320 0.567 0.967 ! 2.03 eA-3
C132 0.596 0.421 0.087 ! 2.02 eA-3
C133 0.353 0.479 0.329 ! 1.99 eA-3
C134 0.968 0.482 0.661 ! 1.98 eA-3
C135 0.287 0.052 0.760 ! 1.98 eA-3
C136 0.045 0.287 0.631 ! 1.90 eA-3
C137 0.047 0.941 0.435 ! 1.89 eA-3
C138 0.529 0.044 0.985 ! 1.87 eA-3
C139 0.936 0.703 0.384 ! 1.87 eA-3
Q140 0.735 0.093 0.049 ! 1.85 eA-3
C141 0.304 0.338 0.367 ! 1.84 eA-3
C142 0.593 0.017 0.683 ! 1.83 eA-3
C143 0.641 0.043 0.830 ! 1.82 eA-3
C144 0.889 0.594 0.377 ! 1.82 eA-3
C145 0.619 0.959 0.652 ! 1.81 eA-3
C146 0.372 0.413 0.363 ! 1.80 eA-3
C147 0.406 0.522 0.300 ! 1.78 eA-3
C148 1.001 0.786 0.463 ! 1.78 eA-3
C149 0.732 0.599 0.223 ! 1.77 eA-3
C150 0.600 0.070 0.693 ! 1.72 eA-3
C151 0.298 0.094 0.814 ! 1.72 eA-3
C152 0.704 0.664 0.269 ! 1.70 eA-3
C153 0.866 0.573 0.383 ! 1.69 eA-3
C154 0.951 0.313 0.482 ! 1.68 eA-3
C155 0.172 0.151 0.824 ! 1.68 eA-3
C156 0.360 0.308 0.394 ! 1.66 eA-3
C157 0.687 0.017 0.019 ! 1.65 eA-3
C158 0.881 0.567 0.439 ! 1.63 eA-3
C159 0.233 0.501 0.114 ! 1.61 eA-3
C160 0.640 0.818 0.613 ! 1.61 eA-3
C161 0.983 0.483 0.327 ! 1.61 eA-3
Q162 0.789 0.033 0.853 ! 1.60 eA-3
C163 0.732 0.019 0.841 ! 1.59 eA-3
Q164 0.998 0.926 0.502 ! 1.59 eA-3
C165 0.689 0.016 0.856 ! 1.56 eA-3
Q166 0.617 0.465 0.486 ! 1.55 eA-3
C167 0.618 0.008 0.818 ! 1.54 eA-3
C168 0.350 0.870 0.930 ! 1.52 eA-3
C169 0.797 0.664 0.184 ! 1.52 eA-3
Q170 0.804 0.943 0.870 ! 1.50 eA-3
C171 0.345 0.865 0.886 ! 1.50 eA-3
C172 0.937 0.381 0.483 ! 1.49 eA-3
Q173 0.588 0.938 0.535 ! 1.49 eA-3
C174 0.522 0.968 0.972 ! 1.48 eA-3
C175 0.280 0.113 0.749 ! 1.47 eA-3
Q176 0.438 0.029 0.181 ! 1.47 eA-3
C177 0.361 0.489 0.300 ! 1.47 eA-3
C178 0.893 0.589 0.403 ! 1.46 eA-3
C179 0.691 0.543 0.160 ! 1.45 eA-3
C180 0.024 0.858 0.706 ! 1.44 eA-3
C181 0.306 0.924 0.904 ! 1.43 eA-3
C182 0.280 0.645 0.877 ! 1.40 eA-3
C183 0.291 0.048 0.807 ! 1.39 eA-3
Q184 0.469 0.606 0.791 ! 1.39 eA-3
C185 0.901 0.734 0.320 ! 1.37 eA-3
C186 0.852 0.611 0.409 ! 1.37 eA-3
C187 0.857 0.721 0.263 ! 1.37 eA-3
Q188 0.532 0.063 0.938 ! 1.37 eA-3
C189 0.357 0.536 0.008 ! 1.35 eA-3
C190 0.962 0.969 0.737 ! 1.33 eA-3
C191 0.609 0.467 0.058 ! 1.33 eA-3
C192 0.062 0.984 0.708 ! 1.31 eA-3
C193 0.352 0.936 0.926 ! 1.30 eA-3
C194 0.431 0.514 0.018 ! 1.30 eA-3
Q195 0.407 0.454 0.079 ! 1.30 eA-3
C196 0.720 0.980 0.984 ! 1.29 eA-3
C197 0.250 0.015 0.827 ! 1.28 eA-3
Q198 0.561 0.516 0.368 ! 1.27 eA-3
C199 0.358 0.291 0.362 ! 1.27 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.426 0.021 -0.073 3377 586 ' '
2 0.520 0.082 0.136 6 0 ' '
3 0.571 0.485 0.605 11 1 ' '
4 0.480 0.582 0.864 7 0 ' '
5 0.429 0.985 0.395 11 1 ' '
_platon_squeeze_void_probe_radius 1.20
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
0 -20 0 10.56 3.23
0 -20 -1 0.96 2.81
0 -20 1 1.66 2.64
0 -20 -2 1.78 2.88
0 -20 2 1.57 2.63
0 -20 -3 -3.81 3.03
0 -20 3 3.03 2.56
0 -20 -4 0.81 2.9
0 -20 -5 1.19 2.84
0 -20 -6 3.11 2.79
0 -20 7 5.37 1.84
0 -20 -7 4.32 2.79
0 -19 0 4.03 3.42
0 -19 -1 0.51 3.43
0 -19 1 -0.16 3.28
0 -19 -2 -2.4 3.54
0 -19 -2 1.33 3.14
0 -19 2 1.13 3.3
0 -19 -3 7.48 3.36
0 -19 -3 7.77 3.74
0 -19 3 6.89 3.37
0 -19 -4 14.1 3.64
0 -19 -4 5.88 3.62
0 -19 4 11.92 3.51
0 -19 -5 2.26 3.37
0 -19 5 2.81 2.8
0 -19 6 2.09 2.68
0 -19 -6 1.76 3.27
0 -19 7 6.16 2.63
0 -19 8 12.98 2.67
0 -19 -8 13.69 3.71
0 -19 -9 7.15 3.47
0 -19 9 3.85 2.04
0 -19 10 6.3 1.96
0 -19 -10 1.22 3.32
0 -19 11 8.21 1.92
0 -19 -11 9.48 3.55
0 -19 12 9.28 1.83
0 -19 -12 4.75 3.47
0 -18 0 12.05 3.92
0 -18 0 12.14 3.71
0 -18 -1 7.97 3.86
0 -18 -1 6.24 3.64
0 -18 1 12.16 3.91
0 -18 1 7.94 3.4
0 -18 -2 8.42 3.88
0 -18 2 0.36 3.63
0 -18 -3 13.82 4.21
0 -18 3 14.83 4.03
0 -18 -4 -1.26 3.83
0 -18 4 8.02 3.54
0 -18 -5 8.48 4.14
0 -18 5 9.07 3.51
0 -18 6 7.01 3.22
0 -18 7 7.85 3.23
0 -18 -7 10.59 4.32
0 -18 -8 4.33 4.02
0 -18 8 3.56 2.77
0 -18 -9 -1.6 4.03
0 -18 9 4.21 2.6
0 -18 -10 6.62 4.36
0 -18 10 4.82 2.5
0 -18 -11 2.5 3.97
0 -18 11 5.13 2.19
0 -18 11 5.43 2.27
0 -18 -12 7.95 4.19
0 -18 12 0.62 1.93
0 -18 13 0.33 1.74
0 -18 -13 5.19 4.3
0 -18 14 10.48 2.06
0 -18 -14 19.05 4.29
0 -18 15 4.84 1.51
0 -17 0 -0.78 3.48
0 -17 1 1.49 3.28
0 -17 1 -1.5 3.73
0 -17 -1 3.08 3.67
0 -17 2 10.99 3.95
0 -17 -2 19.03 4.3
0 -17 2 11.13 3.51
0 -17 3 1.71 3.1
0 -17 3 -2.16 3.64
0 -17 -3 4.33 4.09
0 -17 4 -3.37 3.6
0 -17 -4 1.44 4.13
0 -17 5 18.32 4.05
0 -17 -5 24.3 5.2
0 -17 -6 -1.82 4.32
0 -17 6 1.21 3.5
0 -17 -7 5.32 4.14
0 -17 -7 5.07 4.79
0 -17 7 10.65 3.49
0 -17 -8 1.5 4.18
0 -17 -8 7.63 4.83
0 -17 8 10.1 3.37
0 -17 9 15.02 3.36
0 -17 -9 16.02 4.71
0 -17 -9 10.74 5.12
0 -17 -10 3.33 4.8
0 -17 -10 -3.17 4.5
0 -17 10 4.88 2.92
0 -17 -11 2.22 4.94
0 -17 -11 5.38 4.47
0 -17 11 2.87 2.67
0 -17 12 21.27 3.19
0 -17 12 32.53 3.5
0 -17 -12 30.29 5.74
0 -17 -12 26.46 6.12
0 -17 13 6.02 2.26
0 -17 -13 3.07 5.06
0 -17 13 3.56 2.34
0 -17 -13 4.13 4.51
0 -17 14 -0.48 1.96
0 -17 -14 4.76 5.06
0 -17 15 8.31 2.16
0 -17 -15 5.13 4.63
0 -17 16 10.89 1.99
0 -17 -17 2.35 3.18
0 -17 17 0.12 1.4
0 -17 -18 -0.82 2.65
0 -17 -19 3.66 2.43
0 -16 0 7.01 3.67
0 -16 -1 29.39 4.64
0 -16 1 26.28 4.2
0 -16 2 6.92 3.48
0 -16 -2 11 4.31
0 -16 3 29.9 4.3
0 -16 -3 34.4 5.22
0 -16 3 31.23 4.6
0 -16 -3 41.04 5.04
0 -16 4 2.6 3.02
0 -16 -4 3.81 4.19
0 -16 4 5.14 3.44
0 -16 -4 5.02 3.82
0 -16 -5 7.54 4.81
0 -16 5 20.35 3.95
0 -16 -5 9.97 4.54
0 -16 -6 23.23 5.48
0 -16 -6 22.56 5.05
0 -16 6 25.22 4.29
0 -16 -7 26 6.06
0 -16 7 38.44 4.77
0 -16 -7 33.42 5.79
0 -16 -8 28.31 6.51
0 -16 -8 33.6 6.04
0 -16 8 35.92 4.59
0 -16 -9 -4.67 5.77
0 -16 9 -3.29 3.26
0 -16 -9 2.43 4.98
0 -16 -10 34.11 7.05
0 -16 -10 40.52 6.56
0 -16 10 35.76 4.49
0 -16 11 4.55 3.08
0 -16 -11 3.19 5.69
0 -16 -11 2.2 5.11
0 -16 -12 17.2 5.74
0 -16 12 14.45 3.31
0 -16 -13 26.49 6.21
0 -16 13 25.18 3.55
0 -16 13 22.51 3.33
0 -16 14 4.98 2.57
0 -16 14 1.13 2.31
0 -16 -15 0.34 5.4
0 -16 15 4.7 2.34
0 -16 -16 3.12 5.66
0 -16 16 7.02 2.23
0 -16 17 16.97 2.39
0 -16 -17 8.77 4.92
0 -16 -18 4.41 3.87
0 -16 18 4.24 1.66
0 -16 -19 4.46 3.07
0 -16 19 6.45 1.53
0 -16 -19 3.62 3.23
0 -16 -20 4.79 2.77
0 -16 20 7.76 1.42
0 -15 0 -2.27 2.82
0 -15 0 -0.2 3.2
0 -15 1 5.97 3.26
0 -15 -1 4.19 2.95
0 -15 -1 8.56 3.77
0 -15 -2 11.6 4.11
0 -15 2 16.28 3.56
0 -15 -2 11.11 3.51
0 -15 3 -1.38 2.86
0 -15 -3 -0.24 3.86
0 -15 -3 2.99 3.39
0 -15 4 4.78 3
0 -15 4 3.08 3.27
0 -15 -4 1.74 3.59
0 -15 -4 4.62 4.15
0 -15 5 10.15 3.49
0 -15 5 9.32 3.17
0 -15 -5 7.68 4.59
0 -15 -5 7.96 4.1
0 -15 6 23.71 3.67
0 -15 -6 17.6 5
0 -15 -6 28.31 5.72
0 -15 6 25.26 4.1
0 -15 7 25.35 4.26
0 -15 -7 27.39 5.56
0 -15 -8 -0.93 4.24
0 -15 8 1.61 3.37
0 -15 -9 4.52 4.98
0 -15 9 -2.44 3.45
0 -15 10 16.27 3.78
0 -15 -10 13.73 5.49
0 -15 11 0.81 3.13
0 -15 -11 3.1 5.39
0 -15 12 3.85 3.15
0 -15 -12 14.48 5.99
0 -15 -13 8.32 6.05
0 -15 13 15.9 3.49
0 -15 14 1.52 2.75
0 -15 14 3.34 2.61
0 -15 -14 2.59 5.97
0 -15 -15 0.38 6.55
0 -15 15 8.5 2.97
0 -15 15 8.68 2.81
0 -15 16 52.8 4.57
0 -15 16 45.96 4.6
0 -15 -16 46.63 8.05
0 -15 17 35.1 3.82
0 -15 -17 45.53 7.45
0 -15 -18 12.24 5.32
0 -15 18 17.24 2.5
0 -15 19 1.27 1.64
0 -15 -19 6.78 3.92
0 -15 20 2.16 1.58
0 -15 -20 2.44 3.47
0 -15 21 14.03 1.84
0 -15 -22 7.63 2.78
0 -14 0 279.05 19.44
0 -14 0 320.45 19.49
0 -14 -1 52.2 5.67
0 -14 1 50.63 4.94
0 -14 -1 60.73 5.54
0 -14 1 47.65 5.31
0 -14 -2 27.93 4.45
0 -14 -2 35.51 5.15
0 -14 -3 54.76 6.16
0 -14 3 50.68 5.24
0 -14 -3 55.57 5.76
0 -14 -4 58.24 6.43
0 -14 4 50.83 5.2
0 -14 -4 62.61 6.21
0 -14 5 12.33 3.4
0 -14 -5 8.07 3.94
0 -14 5 12.83 2.94
0 -14 6 15.77 3.21
0 -14 6 21.31 3.7
0 -14 -6 18.71 4.46
0 -14 7 56.79 5.42
0 -14 7 45.58 4.82
0 -14 8 75.22 6.6
0 -14 -8 76 7.88
0 -14 9 24.59 4.09
0 -14 -9 21.05 5.72
0 -14 -10 1.03 5.04
0 -14 10 4.49 3.26
0 -14 -11 21.9 6.31
0 -14 11 27.09 4.11
0 -14 -12 14.49 5.96
0 -14 12 9.62 3.34
0 -14 13 0.47 3.11
0 -14 -13 6.12 6
0 -14 -14 1.18 5.91
0 -14 14 -0.6 2.96
0 -14 14 1.38 2.64
0 -14 15 7.97 2.94
0 -14 -15 8.16 6.46
0 -14 15 14.2 3.36
0 -14 -16 4.65 7.06
0 -14 16 6.16 2.7
0 -14 16 12.22 3.18
0 -14 17 12 2.92
0 -14 17 10.56 3.02
0 -14 -17 10.41 7.5
0 -14 18 6.68 2.39
0 -14 -18 6.61 5.91
0 -14 19 -0.19 1.94
0 -14 -19 6.45 4.74
0 -14 -20 13.81 4.47
0 -14 20 16.31 2.32
0 -14 -21 11.31 4.11
0 -14 21 16.42 2.17
0 -14 -22 12.71 3.57
0 -14 22 12.59 1.89
0 -14 -23 5.42 2.78
0 -14 23 1.78 1.35
0 -14 -24 5.82 2.6
0 -13 0 0.34 1.66
0 -13 0 2.11 2.36
0 -13 1 33.34 3.83
0 -13 1 30.35 3.46
0 -13 -1 41.35 3.92
0 -13 -1 34.24 4.27
0 -13 2 50.16 4.42
0 -13 -2 57.88 5.47
0 -13 -2 56.08 4.86
0 -13 2 42.36 4.37
0 -13 3 45.67 4.27
0 -13 -3 47.3 4.66
0 -13 -4 6.52 2.58
0 -13 4 1.67 1.8
0 -13 -5 43.45 5.29
0 -13 5 44.83 4.12
0 -13 6 16.1 3.17
0 -13 6 15.94 2.63
0 -13 7 25.98 3.81
0 -13 7 25.61 3.27
0 -13 -7 21.03 5
0 -13 8 22.71 3.71
0 -13 -8 14.93 4.94
0 -13 8 18.36 2.92
0 -13 -9 41.87 6.16
0 -13 9 34.13 4.48
0 -13 -10 10.51 5.21
0 -13 10 15.32 3.52
0 -13 -11 22.1 6.09
0 -13 11 21.74 3.84
0 -13 -12 12.26 6.06
0 -13 12 5.92 3.32
0 -13 -13 27.01 7.26
0 -13 13 33.11 4.3
0 -13 -14 3.61 6.2
0 -13 14 11.73 3.31
0 -13 15 30.38 4.07
0 -13 -15 26.73 7.72
0 -13 15 27.52 3.74
0 -13 16 10.81 3.18
0 -13 -16 11.79 7.37
0 -13 16 10.56 2.96
0 -13 17 19.85 3.36
0 -13 17 19.44 3.67
0 -13 -17 25.99 8.16
0 -13 -18 8.74 6.57
0 -13 18 8.16 2.83
0 -13 18 11.23 2.96
0 -13 19 4.16 2.33
0 -13 -19 8.83 5.57
0 -13 -20 3.44 4.65
0 -13 20 4.56 2.1
0 -13 -21 13.67 4.66
0 -13 21 15.12 2.34
0 -13 22 25.58 2.65
0 -13 -22 24.12 4.51
0 -13 23 6.79 1.74
0 -13 -23 6.07 3.49
0 -13 24 3.36 1.55
0 -13 -24 4.21 2.93
0 -13 -25 11.29 2.92
0 -13 25 15.49 1.84
0 -12 0 925.24 57.17
0 -12 0 963.38 57.19
0 -12 1 103.13 8.05
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