data_wl-c22h16brclo2_iso1
_audit_creation_date 2018-06-27
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2018.05.31 svn.r3508 for OlexSys, GUI svn.r5510)
;
_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 'C22 H16 Br Cl O2'
_chemical_formula_sum 'C22 H16 Br Cl O2'
_chemical_formula_weight 427.71
_chemical_melting_point ?
_chemical_oxdiff_formula 'C88 H60 Br4 Cl4 O8 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016 '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' -0.2901 2.4595
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060 '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 14
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_name_Hall '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 10.2116(3)
_cell_length_b 17.9533(5)
_cell_length_c 10.9656(4)
_cell_angle_alpha 90
_cell_angle_beta 110.432(4)
_cell_angle_gamma 90
_cell_volume 1883.88(11)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 13197
_cell_measurement_temperature 105(7)
_cell_measurement_theta_max 36.5870
_cell_measurement_theta_min 2.2680
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 2.337
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.424
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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 colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.508
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 -2 1 0.1266
13 -2 -11 0.1269
0 1 -1 0.1415
0 1 1 0.1084
-2 2 5 0.1465
-1 -5 5 0.1185
1 5 -5 0.1634
1 5 3 0.1261
-1 -5 -3 0.1261
-1 5 -4 0.1456
1 -5 4 0.1456
-1 5 3 0.1474
1 -5 -5 0.1079
5 -3 -1 0.1314
-5 2 -1 0.1363
-5 3 1 0.1543
5 -1 -3 0.1091
-1 0 0 0.1216
0 -2 -5 0.1222
0 2 5 0.1222
-3 -5 2 0.1542
0 5 2 0.1166
0 -5 -4 0.0983
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max 0.377
_exptl_crystal_size_mid 0.286
_exptl_crystal_size_min 0.211
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
-13.9937 -1.9396 0.9753 0.2237 0.9513 -0.2878
12.9993 -2.0169 -10.9748 -0.2033 -0.8721 -0.4441
0.0026 1.0044 -0.9986 0.0521 -0.0122 -0.0588
0.0004 0.9963 1.0003 0.0226 -0.0070 0.0759
-2.0009 1.9899 4.9957 0.0457 0.1264 0.3056
-1.0125 -5.0173 4.9914 -0.2381 0.1272 0.2699
1.0125 5.0173 -4.9914 0.2381 -0.1272 -0.2699
1.0037 4.9851 3.0042 0.1202 -0.1067 0.2689
-1.0037 -4.9851 -3.0042 -0.1202 0.1067 -0.2689
-0.9871 5.0226 -3.9952 0.2681 0.0081 -0.2509
0.9871 -5.0226 3.9952 -0.2681 -0.0081 0.2509
-0.9948 4.9944 3.0010 0.1649 0.0261 0.2206
0.9971 -4.9863 -4.9999 -0.1354 -0.0312 -0.3553
4.9927 -3.0203 -0.9940 -0.2091 -0.3057 0.0278
-4.9921 2.0280 -1.0058 0.2013 0.3102 -0.1710
-4.9927 3.0203 0.9940 0.2091 0.3057 -0.0278
4.9980 -1.0115 -2.9912 -0.1049 -0.3301 -0.0899
-0.9993 0.0047 -0.0016 0.0224 0.0664 -0.0241
0.0024 -1.9806 -4.9990 -0.0010 0.0064 -0.3538
-0.0024 1.9806 4.9990 0.0010 -0.0064 0.3538
-3.0077 -4.9959 1.9899 -0.1492 0.2523 0.0196
0.0055 4.9938 2.0031 0.1573 -0.0429 0.1774
-0.0033 -4.9857 -4.0020 -0.1278 0.0377 -0.3121
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0377
_diffrn_reflns_av_unetI/netI 0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 23622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.033
_diffrn_reflns_theta_min 2.128
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 105(7)
_diffrn_detector HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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 65.00 91.00 0.50 13.80 -- 22.41 77.00 -90.00 52
2 \w 16.00 93.00 0.50 13.80 -- 22.41 57.00-180.00 154
3 \w 3.00 58.00 0.50 13.80 -- 22.41 77.00 -90.00 110
4 \w 40.00 89.00 0.50 13.80 -- 22.41 178.00 60.00 98
5 \w 28.00 88.00 0.50 13.80 -- 22.41 77.00 120.00 120
6 \w -2.00 45.00 0.50 13.80 -- -22.41 38.00 150.00 94
7 \w -1.00 59.00 0.50 13.80 -- 22.41-110.00 118.00 120
8 \w -21.00 23.00 0.50 13.80 -- 22.41 -38.00-150.00 88
;
_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 -0.0221850000
_diffrn_orient_matrix_UB_12 0.0373873000
_diffrn_orient_matrix_UB_13 -0.0146275000
_diffrn_orient_matrix_UB_21 -0.0664925000
_diffrn_orient_matrix_UB_22 -0.0094951000
_diffrn_orient_matrix_UB_23 0.0024529000
_diffrn_orient_matrix_UB_31 0.0240946000
_diffrn_orient_matrix_UB_32 0.0084406000
_diffrn_orient_matrix_UB_33 0.0674521000
_diffrn_radiation_monochromator 'multilayer mirror'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_current 1.0
_diffrn_source_type 'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage 50
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 4624
_reflns_number_total 5515
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 36.23
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_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.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 1.867
_refine_diff_density_min -1.241
_refine_diff_density_rms 0.085
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.034
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 243
_refine_ls_number_reflns 5515
_refine_ls_number_restraints 74
_refine_ls_R_factor_all 0.0596
_refine_ls_R_factor_gt 0.0487
_refine_ls_restrained_S_all 1.069
_refine_ls_shift/su_max 0.004
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+3.1505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1189
_refine_ls_wR_factor_ref 0.1239
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
2. Restrained distances
O1-H1
0.995 with sigma of 0.002
Br1A-C8 \\sim Br1B-C8
with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(Br1B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(Br1B) \\sim Ueq, Uanis(Br1A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Br1A) = Uanis(Br1B)
4. Rigid body (RIGU) restrains
C1, C4, O1, O2
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C6, Cl1
with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
C5, C6, C7, C8, C9, C10
with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
C8, Br1A
with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
Br1B, C8
with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
C1, C4
with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
O1, C4
with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
O2, C4
with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
Sof(Br1B)=1-FVAR(1)
Sof(Br1A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
C3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
C14(H14), C12(H12), C16(H16), C15(H15), C13(H13), C10(H10), C18(H18),
C22(H22), C9(H9), C7(H7), C19(H19), C21(H21), C20(H20)
;
_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
Br1B Br 0.86417(9) 0.54029(8) 0.2731(3) 0.0394(3) Uani 0.751(9) 1 d D U P A 2
Cl1 Cl 0.36000(6) 0.51248(3) 0.34836(6) 0.02471(13) Uani 1 1 d . U . . .
O1 O 0.03862(18) 0.40921(10) 0.04544(18) 0.0275(4) Uani 1 1 d D U . . .
O2 O 0.17659(18) 0.50806(10) 0.06098(17) 0.0250(3) Uani 1 1 d . U . . .
C11 C 0.4109(2) 0.28900(12) 0.3029(2) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.2751(2) 0.31871(12) 0.2069(2) 0.0172(4) Uani 1 1 d . . . . .
C14 C 0.6593(2) 0.22994(13) 0.4780(2) 0.0204(4) Uani 1 1 d . . . . .
H14 H 0.742734 0.210854 0.535486 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4219(2) 0.42966(12) 0.1652(2) 0.0187(3) Uani 1 1 d . U . . .
C12 C 0.4675(2) 0.22354(12) 0.2743(2) 0.0197(4) Uani 1 1 d . . . . .
H12 H 0.422219 0.199140 0.196008 0.024 Uiso 1 1 calc R . . . .
C17 C 0.1513(2) 0.30391(13) 0.2479(2) 0.0198(4) Uani 1 1 d . . . . .
C4 C 0.1578(2) 0.43969(13) 0.0778(2) 0.0196(3) Uani 1 1 d . U . . .
C16 C 0.4788(2) 0.32361(12) 0.4224(2) 0.0200(4) Uani 1 1 d . . . . .
H16 H 0.440895 0.366482 0.444257 0.024 Uiso 1 1 calc R . . . .
C1 C 0.2839(2) 0.39104(12) 0.1317(2) 0.0178(4) Uani 1 1 d . U . . .
C15 C 0.6027(2) 0.29455(13) 0.5091(2) 0.0211(4) Uani 1 1 d . . . . .
H15 H 0.647716 0.318396 0.587917 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5910(2) 0.19414(13) 0.3612(2) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.627621 0.150404 0.340780 0.026 Uiso 1 1 calc R . . . .
C6 C 0.4666(2) 0.48360(12) 0.2633(2) 0.0208(3) Uani 1 1 d . U . . .
C10 C 0.5138(2) 0.41196(13) 0.1014(2) 0.0222(4) Uani 1 1 d . U . . .
H10 H 0.486105 0.377317 0.034158 0.027 Uiso 1 1 calc R . . . .
C3 C 0.2618(2) 0.31405(12) 0.0671(2) 0.0202(4) Uani 1 1 d . . . . .
H3A H 0.170142 0.303050 0.004056 0.024 Uiso 1 1 calc R . . . .
H3B H 0.339119 0.292493 0.047264 0.024 Uiso 1 1 calc R . . . .
C18 C 0.0773(2) 0.23825(15) 0.2086(2) 0.0250(5) Uani 1 1 d . . . . .
H18 H 0.102338 0.205426 0.154888 0.030 Uiso 1 1 calc R . . . .
C22 C 0.1125(3) 0.35256(14) 0.3282(2) 0.0255(5) Uani 1 1 d . . . . .
H22 H 0.162271 0.396468 0.356167 0.031 Uiso 1 1 calc R . . . .
C9 C 0.6449(3) 0.44374(14) 0.1339(3) 0.0271(4) Uani 1 1 d . U . . .
H9 H 0.704090 0.430622 0.089342 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5981(3) 0.51667(14) 0.2992(2) 0.0253(4) Uani 1 1 d . U . . .
H7 H 0.625914 0.552033 0.365306 0.030 Uiso 1 1 calc R . . . .
C19 C -0.0343(3) 0.22094(17) 0.2490(3) 0.0318(6) Uani 1 1 d . . . . .
H19 H -0.082608 0.176421 0.223194 0.038 Uiso 1 1 calc R . . . .
C21 C -0.0002(3) 0.33584(17) 0.3667(3) 0.0313(5) Uani 1 1 d . . . . .
H21 H -0.026643 0.369058 0.418946 0.038 Uiso 1 1 calc R . . . .
C8 C 0.6866(3) 0.49545(13) 0.2338(3) 0.0268(4) Uani 1 1 d D U . . .
C20 C -0.0731(3) 0.27011(18) 0.3277(3) 0.0331(6) Uani 1 1 d . . . . .
H20 H -0.148056 0.258894 0.354118 0.040 Uiso 1 1 calc R . . . .
Br1A Br 0.87050(19) 0.5337(2) 0.3068(5) 0.0394(3) Uani 0.249(9) 1 d D U P A 1
H1 H -0.044(4) 0.441(3) 0.004(7) 0.16(3) Uiso 1 1 d D . . . .
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
Br1B 0.03394(18) 0.0385(3) 0.0518(8) -0.0100(4) 0.0228(3) -0.01679(16)
Cl1 0.0294(3) 0.0231(3) 0.0242(3) -0.0039(2) 0.0127(2) 0.0022(2)
O1 0.0207(6) 0.0293(8) 0.0303(9) 0.0082(7) 0.0062(5) 0.0044(5)
O2 0.0241(8) 0.0237(6) 0.0264(8) 0.0065(5) 0.0080(7) 0.0059(4)
C11 0.0159(9) 0.0178(9) 0.0157(9) 0.0029(7) 0.0063(7) -0.0003(7)
C2 0.0170(9) 0.0179(9) 0.0162(9) 0.0007(7) 0.0051(7) 0.0020(7)
C14 0.0158(9) 0.0241(10) 0.0210(10) 0.0047(8) 0.0060(8) 0.0002(8)
C5 0.0218(7) 0.0161(7) 0.0192(7) 0.0037(6) 0.0084(6) 0.0047(5)
C12 0.0207(10) 0.0185(10) 0.0192(10) -0.0005(8) 0.0062(8) 0.0003(7)
C17 0.0154(9) 0.0255(11) 0.0176(9) 0.0050(8) 0.0046(8) 0.0020(8)
C4 0.0202(6) 0.0231(6) 0.0161(8) 0.0042(5) 0.0072(5) 0.0064(4)
C16 0.0217(10) 0.0199(10) 0.0194(10) 0.0002(8) 0.0084(8) 0.0016(8)
C1 0.0186(7) 0.0187(8) 0.0164(9) 0.0018(7) 0.0062(6) 0.0036(6)
C15 0.0206(10) 0.0238(10) 0.0181(10) -0.0002(8) 0.0057(8) -0.0013(8)
C13 0.0222(10) 0.0193(10) 0.0253(11) 0.0017(8) 0.0105(9) 0.0026(8)
C6 0.0255(6) 0.0172(7) 0.0216(7) 0.0017(6) 0.0104(6) 0.0030(5)
C10 0.0249(7) 0.0192(8) 0.0261(8) -0.0006(6) 0.0133(6) 0.0010(5)
C3 0.0218(10) 0.0208(10) 0.0175(9) -0.0011(8) 0.0063(8) 0.0020(8)
C18 0.0198(10) 0.0317(12) 0.0206(10) 0.0001(9) 0.0034(8) -0.0025(9)
C22 0.0251(11) 0.0278(12) 0.0258(11) 0.0015(9) 0.0117(9) 0.0033(9)
C9 0.0259(7) 0.0226(8) 0.0366(9) -0.0024(7) 0.0159(7) -0.0008(6)
C7 0.0272(7) 0.0208(8) 0.0288(9) 0.0000(7) 0.0109(6) -0.0003(6)
C19 0.0196(11) 0.0416(15) 0.0289(12) 0.0053(11) 0.0018(9) -0.0068(10)
C21 0.0264(12) 0.0433(15) 0.0285(12) 0.0069(11) 0.0149(10) 0.0099(10)
C8 0.0285(7) 0.0195(8) 0.0361(9) -0.0008(7) 0.0159(6) -0.0040(6)
C20 0.0160(10) 0.0550(17) 0.0295(13) 0.0144(12) 0.0093(9) 0.0029(10)
Br1A 0.03394(18) 0.0385(3) 0.0518(8) -0.0100(4) 0.0228(3) -0.01679(16)
_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
Br1B C8 1.891(3) . ?
Cl1 C6 1.741(2) . ?
O1 C4 1.267(3) . ?
O2 C4 1.266(3) . ?
C11 C2 1.515(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.396(3) . ?
C2 C17 1.506(3) . ?
C2 C1 1.558(3) . ?
C2 C3 1.493(3) . ?
C14 C15 1.390(3) . ?
C14 C13 1.385(3) . ?
C5 C1 1.496(3) . ?
C5 C6 1.401(3) . ?
C5 C10 1.389(3) . ?
C12 C13 1.392(3) . ?
C17 C18 1.385(3) . ?
C17 C22 1.392(3) . ?
C4 C1 1.496(3) . ?
C16 C15 1.392(3) . ?
C1 C3 1.533(3) . ?
C6 C7 1.393(3) . ?
C10 C9 1.382(3) . ?
C18 C19 1.394(4) . ?
C22 C21 1.391(3) . ?
C9 C8 1.385(4) . ?
C7 C8 1.389(3) . ?
C19 C20 1.385(4) . ?
C21 C20 1.381(4) . ?
C8 Br1A 1.895(3) . ?
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
C12 C11 C2 119.46(19) . . ?
C12 C11 C16 118.5(2) . . ?
C16 C11 C2 121.96(19) . . ?
C11 C2 C1 116.96(18) . . ?
C17 C2 C11 113.01(17) . . ?
C17 C2 C1 120.98(18) . . ?
C3 C2 C11 115.26(18) . . ?
C3 C2 C17 120.74(18) . . ?
C3 C2 C1 60.28(14) . . ?
C13 C14 C15 119.7(2) . . ?
C6 C5 C1 122.4(2) . . ?
C10 C5 C1 121.0(2) . . ?
C10 C5 C6 116.6(2) . . ?
C13 C12 C11 120.9(2) . . ?
C18 C17 C2 118.7(2) . . ?
C18 C17 C22 119.1(2) . . ?
C22 C17 C2 122.1(2) . . ?
O1 C4 C1 118.0(2) . . ?
O2 C4 O1 123.9(2) . . ?
O2 C4 C1 118.1(2) . . ?
C15 C16 C11 120.6(2) . . ?
C5 C1 C2 118.66(17) . . ?
C5 C1 C3 120.37(18) . . ?
C4 C1 C2 119.66(18) . . ?
C4 C1 C5 115.67(18) . . ?
C4 C1 C3 112.08(18) . . ?
C3 C1 C2 57.77(14) . . ?
C14 C15 C16 120.2(2) . . ?
C14 C13 C12 120.1(2) . . ?
C5 C6 Cl1 121.34(18) . . ?
C7 C6 Cl1 116.29(18) . . ?
C7 C6 C5 122.4(2) . . ?
C9 C10 C5 122.7(2) . . ?
C2 C3 C1 61.95(14) . . ?
C17 C18 C19 120.6(2) . . ?
C21 C22 C17 120.3(2) . . ?
C10 C9 C8 118.9(2) . . ?
C8 C7 C6 118.3(2) . . ?
C20 C19 C18 119.9(3) . . ?
C20 C21 C22 120.3(3) . . ?
C9 C8 Br1B 118.1(2) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 Br1A 124.2(2) . . ?
C7 C8 Br1B 120.7(2) . . ?
C7 C8 Br1A 114.2(2) . . ?
C21 C20 C19 119.8(2) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O2 0.995(2) 1.576(3) 2.570(2) 179(7) 3_565 yes
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
0 0 1 8.46051 6.29859 7
0 0 -2 212341 7796.95 6
0 0 2 218001 7799.04 7
0 0 3 22.6228 20.8062 7
0 0 3 61.3389 12.1579 6
0 0 3 51.753 10.7751 8
0 0 -3 56.0347 13.4199 6
0 0 4 14170.6 520.841 8
0 0 -4 13910.9 521.827 6
0 0 4 15154.8 527.224 7
0 0 5 111.419 19.1901 8
0 0 -5 82.6454 23.6707 6
0 0 5 95.8374 33.7959 7
0 0 6 1344.88 72.1123 7
0 0 6 1309.5 55.9492 8
0 0 -6 1322.54 60.1174 6
0 0 7 6.08712 49.1033 7
0 0 -7 50.9828 32.519 6
0 0 7 30.8837 24.4664 8
0 0 -9 16.3221 62.2847 2
0 0 -10 3910.2 174.677 2
0 0 -11 1.79473 80.24 2
0 0 -12 131.345 90.6844 2
0 0 -13 137.928 99.1986 2
0 0 -14 1980.94 139.214 2
0 0 -15 88.1669 108.715 2
0 0 -16 159.697 137.575 5
0 0 -17 -68.2782 153.371 3
0 -1 1 9574.9 355.038 7
0 1 -1 9912.31 355.395 2
0 1 1 9640.31 355.146 4
0 -1 -2 111.223 10.0444 8
0 -1 -2 87.9639 14.0376 7
0 -1 -3 74155.5 2694.14 8
0 1 3 73067 2694.15 8
0 1 -3 73847.5 2694.98 6
0 -1 3 75005.5 2698.05 7
0 -1 -3 73801.6 2694.15 6
0 -1 3 74872.5 2694.87 6
0 -1 -3 73425.4 2697.29 7
0 1 4 1906.78 79.513 8
0 -1 4 2455.18 79.8702 8
0 -1 -4 1676.77 79.7965 6
0 -1 4 2321.24 87.838 7
0 -1 4 2415.92 81.5633 6
0 1 -4 2398.09 82.3471 6
0 -1 -4 1711.72 79.6581 8
0 -1 5 42028.7 1550.9 8
0 -1 5 42825.4 1552.17 6
0 -1 5 44135.3 1558.95 7
0 1 -5 42335.4 1552.6 6
0 -1 -5 42360.5 1551.92 6
0 -1 6 2768.95 120.38 7
0 -1 6 2468.43 106.445 8
0 -1 6 2527.79 109.078 6
0 -1 -7 405.664 35.8879 6
0 -1 7 336.297 29.2801 8
0 -1 7 417.216 56.7007 7
0 1 -8 1765.12 91.0711 2
0 -1 -8 1661.69 75.4298 6
0 -1 8 1635.69 70.7766 8
0 1 -9 1885.12 105.992 2
0 -1 -10 428.299 72.1581 2
0 1 -10 217.632 75.179 2
0 1 -11 404.381 84.1887 2
0 -1 -11 507.827 83.041 2
0 1 -12 68.212 92.7896 2
0 -1 -12 114.093 85.6836 2
0 -1 -13 905.131 105.744 2
0 1 -13 1000.12 114.218 2
0 -1 -14 147.63 100.588 2
0 1 -14 -122.1 111.979 2
0 -1 -15 231.274 110.245 2
0 1 -15 87.7355 128.238 5
0 1 -15 240.284 115.635 2
0 1 -16 68.8741 140.958 5
0 -1 -17 323.818 153.352 3
0 -2 0 50926.5 1849.23 1
0 2 0 50523.3 1850.02 5
0 -2 -1 17535.2 649.28 7
0 -2 1 17596.4 649.376 7
0 2 -1 18219.4 650.368 5
0 2 -1 18525.7 650.551 2
0 -2 -1 17522.5 649.061 3
0 2 1 17782.3 650.211 4
0 -2 -2 32335.5 1167.97 7
0 2 2 32344.1 1168.28 4
0 2 -2 32405.5 1168.89 2
0 2 -2 31947.7 1168.21 5
0 -2 2 30952.7 1168.1 7
0 -2 -3 69595.3 2555.8 7
0 -2 3 69801.9 2556.35 7
0 -2 -3 69481 2553.2 8
0 2 -3 72971.8 2556.55 2
0 -2 3 69481.9 2554.24 6
0 -2 4 2227.97 94.8271 7
0 -2 4 2263.02 89.6778 6
0 -2 -4 2211.52 93.8586 7
0 -2 -4 2195.56 88.2352 8
0 -2 5 1164.59 55.2425 7
0 2 -5 1056.21 52.2057 2
0 -2 -5 690.313 41.5023 6
0 -2 -5 736.391 51.3638 7
0 -2 -5 726.775 41.9558 8
0 -2 5 1179.2 45.0011 6
0 -2 6 1992.82 86.624 6
0 -2 6 1936.54 96.9505 7
0 -2 -6 2253.02 85.7926 6
0 -2 -6 2201.45 95.2796 7
0 2 -6 2122.93 95.4019 2
0 -2 -6 2286.65 86.1417 8
0 -2 6 1931.42 83.3064 8
0 -2 7 863.718 41.2836 8
0 -2 7 887.281 47.9946 6
0 2 -7 923.295 60.3803 2
0 -2 7 815.142 66.0557 7
0 2 -8 39.9468 58.6754 2
0 -2 -8 27.053 35.8528 6
0 -2 8 -9.904 28.5805 8
0 2 -9 699.615 75.121 2
0 -2 9 593.47 37.6276 8
0 2 -10 3411.1 164.807 2
0 -2 -10 3773.28 160.792 2
0 -2 -11 369.804 81.0347 2
0 2 -11 88.7719 84.2855 2
0 -2 -12 140.392 83.85 2
0 2 -12 48.3042 92.3989 2
0 2 -13 103.508 101.393 2
0 -2 -13 81.6031 93.03 2
0 2 -14 25.535 112.222 2
0 2 -14 164.615 122.817 5
0 -2 -14 66.7782 99.3787 2
0 2 -15 134.524 117.336 2
0 -2 -15 -42.9002 107.429 2
0 2 -15 148.028 129.377 5
0 -2 -16 420.88 145.88 3
0 2 -16 394.069 131.688 2
0 2 -16 414.276 138.788 5
0 -2 -17 -11.5044 159.281 3
0 -3 0 29.8164 9.56289 2
0 -3 0 32.5361 9.40546 1
0 3 0 28.9206 11.1567 5
0 -3 1 120.458 9.63794 7
0 -3 -1 103.278 11.1272 2
0 -3 -1 110.084 9.71749 7
0 -3 -1 99.2718 10.2494 3
0 3 -1 194.396 14.5597 2
0 3 1 27.1142 13.6051 4
0 3 -1 143.45 13.3107 5
0 3 2 110952 4145.28 4
0 -3 -2 113174 4143.77 3
0 3 -2 115658 4146.18 2
0 3 -2 115422 4145.45 5
0 -3 -2 113383 4144.38 7
0 -3 2 114579 4144.62 7
0 -3 3 35462.7 1286.4 6
0 3 -3 37361.8 1288.75 2
0 -3 3 37134.6 1287.83 7
0 3 -3 36243.9 1287.29 7
0 -3 -3 32641.3 1286.63 7
0 3 -3 37163.8 1287.87 5
0 3 3 31521.3 1287.09 4
0 -3 4 6837.72 277.076 6
0 -3 -4 8270.47 276.432 8
0 -3 -4 8164.93 280.078 7
0 -3 4 7238.86 280.188 7
0 3 -4 7078.36 280.959 2
0 3 -4 6855.43 278.874 7
0 -3 5 19375.7 650.422 6
0 3 -5 18842.6 655.623 2
0 -3 -5 16210.7 647.852 8
0 -3 -5 16424.4 652.43 7
0 -3 5 18991.7 655.507 7
0 3 -6 2480.91 108.937 7
0 -3 6 2598.91 113.415 7
0 -3 -6 2639.6 101.616 8
0 -3 -6 2634.05 100.682 6
0 -3 -6 2662.07 110.135 7
0 3 -6 2274.91 111.175 2
0 -3 6 2310.55 102.682 6
0 -3 7 467.611 56.9275 7
0 -3 -7 351.066 36.5017 6
0 3 -7 401.223 56.3665 2
0 -3 7 430.945 39.9351 6
0 -3 7 461.489 32.9798 8
0 3 -8 53.8377 54.1476 2
0 -3 8 113.08 30.2292 8
0 -3 8 78.7875 40.2498 6
0 -3 -8 215.251 36.5405 6
0 -3 9 1612.79 71.2709 8
0 3 -9 1624.59 101.722 2
0 -3 -9 1611.7 76.114 6
0 3 -10 1251.37 97.4941 2
0 -3 -10 1186.91 63.6806 6
0 -3 10 1124.93 57.467 8
0 -3 -11 4204.05 183.684 2
0 3 -11 4241.24 195.935 2
0 3 -12 451.562 98.6797 2
0 -3 -12 189.212 82.5066 2
0 3 -12 523.382 101.565 5
0 -3 -13 530.631 95.944 2
0 3 -13 724.265 112.926 2
0 3 -13 564.948 115.397 5
0 3 -14 309.596 121.544 5
0 -3 -14 121.524 95.5126 2
0 3 -14 224.291 117.937 2
0 -3 -15 -93.7955 133.385 3
0 3 -15 -27.8818 130.297 5
0 3 -15 -17.5913 122.644 2
0 -3 -16 -100.938 146.295 3
0 3 -16 60.4969 128.23 2
0 -3 -17 312.11 158.94 3
0 -4 0 268986 9751.49 2
0 -4 0 266808 9751.03 1
0 -4 -1 44496.8 1597.95 3
0 4 -1 42779.8 1597.03 7
0 4 1 44540.5 1599.76 4
0 -4 1 44195.1 1599.87 2
0 4 -1 43986.8 1600.17 5
0 4 1 44126.4 1597.72 3
0 -4 -1 44321.4 1597.04 7
0 4 1 43642.3 1597.18 7
0 -4 -1 44066.7 1598.27 2
0 -4 1 43198.8 1597.1 7
0 4 -2 109251 3965.89 5
0 4 -2 111331 3966.37 2
0 -4 -2 109492 3963.57 3
0 -4 2 110453 3964.23 7
0 -4 -2 112211 3963.89 7
0 4 2 106414 3964.35 7
0 4 -2 109654 3963.95 7
0 4 2 109882 3965.73 4
0 4 2 104182 3963 3
0 -4 -2 108033 3963.26 2
0 -4 -3 44101.2 1658.44 7
0 4 -3 48030.3 1661.32 2
0 4 -3 46423.4 1658.76 7
0 4 3 42096.7 1659.74 4
0 -4 3 46979.3 1659.42 7
0 4 3 43927.7 1659.23 7
0 -4 -3 45585.7 1657.77 3
0 4 -3 46837.4 1660.19 5
0 4 -4 33501.6 1247.69 5
0 -4 4 33152.4 1245.89 6
0 4 4 33984.2 1247.69 4
0 4 4 34648.5 1247.93 7
0 4 -4 34224.4 1249.14 2
0 4 -4 33451.2 1246.5 7
0 -4 -4 34383.3 1246.75 7
0 -4 4 33480.1 1247.71 7
0 -4 -4 35151.9 1244.33 8
0 4 5 5369.6 212.972 7
0 4 -5 5899.54 216.047 2
0 -4 5 5686.67 209.539 6
0 -4 5 5661.38 214.325 7
0 -4 -5 5168.72 207.214 8
0 -4 -5 5124.81 211.709 7
0 4 -5 5970.24 213.858 5
0 4 -6 15.868 40.7224 7
0 -4 -6 31.9425 40.7032 7
0 -4 -6 62.9929 30.3455 8
0 4 -6 26.9185 39.9545 5
0 4 6 56.4717 41.0903 7
0 -4 6 -9.95789 33.0538 6
0 -4 6 -3.82243 43.4819 7
0 4 -6 2.54597 41.7269 2
0 -4 7 56.0119 38.5649 6
0 4 -7 104.908 49.0652 5
0 -4 -7 60.6397 32.4399 6
0 -4 -7 17.4247 35.1083 8
0 4 -7 84.1201 53.8483 2
0 -4 -8 116.884 36.3315 6
0 4 -8 63.3174 58.3385 5
0 -4 8 28.111 32.1081 8
0 -4 -8 111.647 39.7963 8
0 4 -8 78.3594 63.5341 2
0 -4 9 1427.19 73.24 8
0 4 -9 1560.16 102.185 2
0 4 -9 1559.74 100.575 5
0 -4 10 538.143 43.2621 8
0 -4 -10 585.574 49.599 6
0 4 -10 555.145 88.4622 2
0 4 -10 564.017 86.22 5
0 -4 11 212.185 36.1038 8
0 4 -11 176.356 90.0063 5
0 4 -11 244.032 90.5863 2
0 -4 -11 95.6924 71.6475 2
0 -4 -12 53.0396 79.8194 2
0 4 -12 -56.4128 95.2919 5
0 4 -12 215.848 101.052 2
0 -4 -13 284.821 91.4599 2
0 -4 -13 522.966 115.561 3
0 4 -13 182.567 110.862 5
0 4 -13 493.354 115.591 2
0 -4 -14 685.765 99.1573 2
0 4 -14 601.621 126.914 2
0 -4 -14 804.789 127.31 3
0 4 -14 758.589 131.296 5
0 4 -15 -52.2053 128.309 5
0 -4 -15 -41.1125 135.051 3
0 4 -15 144.487 128.158 2
0 4 -16 200.31 134.219 2
0 -4 -16 80.1809 145.384 3
0 -5 0 70.4524 18.1873 2
0 -5 0 51.3098 14.8963 1
0 5 -1 34123.6 1140.53 5
0 -5 -1 30179.1 1137.89 2
0 -5 1 33179.3 1139.7 2
0 5 1 30145.3 1137.84 2
0 -5 -1 30434.2 1135.6 7
0 5 -1 32125.3 1135.63 7
0 5 1 29816 1136.81 3
0 5 -2 71082.5 2578.53 7
0 5 -2 71374.2 2582.05 2
0 -5 -2 71022.1 2578.61 3
0 5 2 69668 2578.08 3
0 5 2 70882.4 2581.29 4
0 -5 -2 71207.5 2578.4 7
0 -5 -2 70303.8 2578.51 2
0 5 2 70212.5 2578.75 7
0 5 -2 72021.6 2581.78 5
0 -5 2 70641.3 2578.75 7
0 5 -3 46703.6 1651.83 5
0 5 3 42559.7 1650.83 4
0 -5 3 46504.5 1650.64 5
0 5 3 45155.4 1649.62 7
0 -5 -3 43945.2 1648.87 7
0 -5 3 45677.9 1649.68 7
0 5 -3 47216.7 1649.31 7
0 5 -3 46173.4 1652.47 2
0 -5 -3 43415.8 1648.2 3
0 5 -4 18442.5 680.392 2
0 -5 -4 18394.9 677.217 7
0 5 -4 17827.3 678.754 5
0 5 4 19175.1 678.604 7
0 -5 -4 18762.8 676.276 3
0 5 4 18321.3 679.267 4
0 -5 4 17661.1 678.014 7
0 5 -4 18407.9 677.339 7
0 5 5 3959.82 171.084 4
0 -5 -5 4025.75 167.337 7
0 5 -5 4719.19 172.672 2
0 -5 5 4782.1 171.075 7
0 -5 5 4639.06 167.866 6
0 -5 -5 4035.77 163.756 8
0 -5 -5 3866.95 166.14 3
0 5 5 4291.46 169.507 7
0 5 -5 4596.95 170.563 5
0 -5 6 1588.21 82.6584 7
0 -5 -6 1449.61 71.1493 8
0 5 6 1682.91 80.3229 7
0 5 -6 1608.03 81.4303 5
0 5 -6 1648.01 78.8386 7
0 -5 -6 1601.97 80.1438 4
0 -5 6 1646.24 74.6482 6
0 -5 -6 1555.23 77.9481 7
0 -5 -7 3264.06 123.683 6
0 -5 -7 3253.62 124.978 8
0 -5 -8 1607.74 74.9225 6
0 -5 -8 1569.76 78.8166 8
0 5 -8 1500.55 96.1265 2
0 -5 -9 20.4862 39.9325 6
0 5 -9 54.8315 74.7119 2
0 5 -9 16.1894 67.6721 5
0 -5 9 -6.77861 37.2516 8
0 -5 -9 85.2325 46.7859 8
0 -5 10 182.339 37.9775 8
0 -5 -10 200.414 44.6362 6
0 -5 10 203.217 55.6003 6
0 -5 -11 25.3359 84.922 3
0 5 -11 77.7257 93.4808 2
0 5 -11 114.581 88.8878 5
0 -5 11 98.8065 37.0297 8
0 -5 -12 1020.47 93.1665 2
0 5 -12 895.142 119.925 2
0 5 -12 1170.1 116.321 5
0 -5 -12 1079.25 112.16 3
0 -5 -13 193.56 85.9853 2
0 5 -13 103.507 108.761 5
0 5 -13 161.376 114.008 2
0 -5 -13 4.36211 110.828 3
0 -5 -14 219.756 91.1644 2
0 -5 -14 118.071 128.339 3
0 5 -14 249.785 126.774 2
0 5 -14 220.598 121.159 5
0 -5 -15 80.4564 139.839 3
0 5 -15 43.5164 133.149 2
0 5 -15 79.3108 130.117 5
0 -5 -16 104.582 140.687 3
0 5 -16 -119.842 134.947 2
0 6 0 26633 989.711 1
0 -6 0 27651.1 991.19 2
0 -6 -1 71786.9 2612.74 2
0 -6 -1 71426 2609.34 7
0 6 -1 74529.6 2615.35 5
0 -6 -1 71411.7 2611.9 1
0 -6 1 72777.1 2614.17 2
0 6 -1 70820 2609.39 7
0 6 1 71582.2 2611.47 3
0 6 1 71889.2 2612.81 2
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10 12 -4 3922.76 181.865 5
-10 -12 3 335.741 125.632 1
10 12 -3 316.702 96.9636 4
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-10 -12 3 180.03 102.271 6
10 12 -3 144.991 84.3786 5
10 12 -3 278.258 68.3635 2
10 12 -2 2152.89 134.701 4
-10 12 2 1941.34 104.346 3
-10 -12 2 2095.29 157.938 1
-10 -12 2 2375.51 135.875 6
10 12 -2 2031.72 122.417 5
10 12 -2 1891.08 98.9159 2
10 12 -1 254.769 43.2388 2
10 12 -1 273.609 98.1242 4
-10 -12 1 386.725 122.518 1
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10 12 0 668.639 108.336 4
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10 12 1 607.615 108.802 4
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10 12 2 1516.1 127.91 4
-10 -12 -3 3419.91 213.115 3
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10 12 3 3379.51 192.158 4
10 -12 4 33.3975 142.277 8
-10 -12 -4 -46.3255 148.639 3
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10 12 4 93.2442 124.653 4
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-10 -12 -5 1832.85 186.221 3
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10 -12 6 -102.161 150.735 8
-10 -12 -6 17.3992 165.027 3
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10 -12 7 23.6633 150.03 8
-10 -12 -7 430.425 177.694 3
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10 -12 8 -56.1402 152.27 8
-10 -12 -8 39.7411 178.723 3
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-10 -13 15 19.3129 150.6 7
-10 13 15 62.3645 137.641 7
10 13 -15 -66.956 183.324 2
10 13 -15 247.938 191.813 5
-10 -13 14 122.337 144.055 7
-10 13 14 -3.03113 135.087 7
10 13 -14 188.883 171.34 2
-10 -13 13 -118.658 134.341 7
-10 13 13 238.488 126.642 7
10 13 -13 7.66944 162.688 2
-10 -13 12 94.0908 128.41 7
-10 13 12 148.918 119.23 7
10 13 -12 123.706 143.561 2
10 13 -12 128.628 145.67 5
-10 -13 11 1045.6 135.466 7
-10 13 11 1053.4 126.342 7
10 13 -11 904.885 147.586 5
10 13 -11 951.057 151.709 2
-10 -13 10 543.372 120.55 7
-10 13 10 483.114 112.524 7
-10 -13 10 593.853 143.287 6
10 13 -10 899.859 138.9 5
10 13 -10 777.834 140.543 2
-10 -13 9 1600.12 131.212 7
-10 13 9 1793.8 129.47 7
10 13 -9 1564.1 143.63 2
-10 -13 9 1513.75 160.067 6
10 13 -9 1345.6 151.23 5
-10 -13 8 2635.12 155.219 7
-10 13 8 2902.22 150.391 7
10 13 -8 2365.33 158.427 2
-10 -13 8 2243.06 169.619 6
10 13 -8 2319.22 166.546 5
-10 -13 7 894.853 108.396 7
-10 13 7 613.003 99.5694 7
-10 -13 7 352.198 133.156 6
10 13 -7 705.41 116.787 5
10 13 -7 501.926 109.289 2
-10 -13 6 532.154 128.306 6
10 13 -6 529.674 108.634 5
10 13 -6 408.989 96.5567 2
10 13 -5 35.3885 96.6893 4
-10 -13 5 195.007 112.415 6
10 13 -5 -84.956 98.4972 5
10 13 -5 -36.3356 83.1682 2
10 13 -4 455.956 101.481 4
-10 -13 4 473.697 136.436 1
-10 -13 4 396.224 114.938 6
-10 13 4 314.698 36.7713 1
10 13 -4 435.185 79.2051 2
10 13 -4 454.317 96.1533 5
10 13 -3 932.904 112.853 4
-10 13 3 1013.38 65.3107 3
-10 -13 3 847.579 118.233 6
10 13 -3 1057.92 103.697 5
-10 -13 3 1016.13 135.251 1
10 13 -3 945.704 79.0284 2
10 13 -2 38.5863 99.6904 4
10 13 -2 47.9901 54.5856 2
-10 -13 2 24.3982 124.506 1
-10 13 2 129.474 62.3493 3
-10 -13 2 100.544 102.02 6
10 13 -1 4323.74 188.648 4
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10 13 -1 3499.3 144.664 2
-10 -13 1 3823.77 179.567 6
-10 -13 1 3342.95 202.382 1
-10 -13 0 3.03251 131.09 1
10 13 0 93.877 108.836 4
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10 13 1 5067.14 235.091 4
10 13 2 39.6079 113.146 4
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10 13 3 1428.88 146.874 4
-10 -13 -4 46.0342 155.107 3
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10 13 4 74.6543 130.245 4
10 -13 5 718.134 154.93 8
-10 -13 -5 635.546 167.241 3
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10 -13 6 -75.8319 150.468 8
-10 -13 -6 -105.224 172.311 3
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10 -13 7 111.648 151.42 8
-10 -13 -7 -120.876 178.631 3
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-10 -14 15 -21.9672 156.038 7
-10 14 15 88.0273 138.862 7
10 14 -15 16.7876 184.301 2
-10 -14 14 143.617 146.63 7
-10 14 14 265.83 138.055 7
10 14 -14 269.819 168.953 2
-10 -14 13 149.993 136.976 7
-10 14 13 97.147 127.077 7
10 14 -13 127.056 166.465 2
-10 -14 12 -120.437 127.888 7
-10 14 12 24.1713 118.171 7
10 14 -12 -273.074 157.006 2
10 14 -12 -189.25 150.453 5
-10 -14 11 212.525 121.534 7
-10 14 11 459.702 116.086 7
10 14 -11 634.725 149.674 2
10 14 -11 593.253 148.794 5
-10 -14 10 252.83 115.364 7
-10 14 10 510.439 113.681 7
-10 -14 10 296.854 149.622 6
10 14 -10 109.539 138.091 2
10 14 -10 433.514 139.013 5
-10 -14 9 278.933 108.734 7
-10 14 9 354.181 103.108 7
-10 -14 9 248.435 140.252 6
10 14 -9 349.508 128.57 2
10 14 -9 416.63 132.073 5
-10 -14 8 408.383 107.36 7
-10 14 8 476.137 98.9959 7
-10 -14 8 381.06 140.404 6
10 14 -8 444.77 127.047 5
10 14 -8 424.25 116.498 2
-10 -14 7 795.467 107.668 7
-10 14 7 803.779 100.501 7
-10 -14 7 638.972 132.801 6
10 14 -7 723.005 109.276 2
10 14 -7 973.046 125.097 5
10 14 -6 2305.55 143.039 2
-10 -14 6 2591.74 145.181 7
-10 14 6 2597.74 141.09 7
-10 -14 6 2469.35 168.503 6
10 14 -6 2520.73 160.295 5
10 14 -5 373.593 103.364 4
-10 -14 5 501.335 120.45 6
10 14 -5 379.362 89.615 2
10 14 -5 425.076 107.029 5
-10 -14 5 282.505 134.892 1
-10 -14 4 2277.05 178.796 1
10 14 -4 2634.08 153.808 4
-10 -14 4 2836.74 164.589 6
10 14 -4 2547.74 150.698 5
10 14 -4 2398.93 129.343 2
10 14 -3 588.707 110.016 4
10 14 -3 418.733 69.1914 2
-10 -14 3 479.827 115.73 6
-10 -14 3 282.652 135.748 1
10 14 -3 489.324 98.7236 5
-10 -14 2 1018.48 145.778 1
10 14 -2 1084.19 117.827 4
-10 14 2 926.002 74.498 3
-10 -14 2 1135.88 118.908 6
10 14 -2 986.554 71.749 2
10 14 -1 148.421 107.201 4
-10 -14 1 -135.763 103.583 6
-10 14 1 60.0024 70.144 3
-10 -14 1 293.057 136.43 1
10 14 0 162.039 110.031 4
-10 -14 0 103.494 98.2444 6
-10 14 0 143.987 80.2006 3
-10 -14 0 279.976 135.586 1
10 14 1 558.013 116.953 4
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10 14 2 -2.41408 118.324 4
-10 14 -2 133.042 94.6619 3
-10 14 -3 1890.39 140.405 3
10 14 3 1825.38 153.04 4
10 14 4 313.842 136.866 4
-10 14 -4 375.87 120.428 3
10 -14 5 656.036 154.419 8
-10 -14 -5 699.231 172.468 3
-10 14 -5 898.32 137.128 3
10 -14 6 463.819 158.086 8
-10 -14 -6 17.4147 172.179 3
-10 14 -6 284.625 139.6 3
10 -14 7 494.725 159.098 8
-10 -14 -7 598.779 187.355 3
-10 14 -7 465.885 149.708 3
-10 -15 14 266.179 142.302 7
-10 15 14 -75.1352 136.823 7
10 15 -14 -240.721 179.86 2
-10 -15 13 116.29 135.165 7
-10 15 13 110.52 129.567 7
10 15 -13 -49.9952 167.525 2
-10 -15 12 204.425 126.904 7
-10 15 12 120.218 117.593 7
10 15 -12 -86.9159 157.787 2
10 15 -12 -47.255 154.486 5
-10 -15 11 25.7823 122.327 7
-10 15 11 320.312 112.981 7
-10 -15 11 37.7514 165.025 6
10 15 -11 121.712 144.632 2
10 15 -11 74.4269 139.96 5
-10 -15 10 406.548 120.848 7
-10 15 10 637.31 112.57 7
-10 -15 10 656.784 157.462 6
10 15 -10 131.421 135.857 2
10 15 -10 592.529 143.265 5
-10 15 9 607.391 107.985 7
-10 -15 9 652.638 153.438 6
10 15 -9 593.692 132.187 2
10 15 -9 525.522 141.637 5
-10 -15 8 257.841 105.377 7
-10 15 8 247.427 94.8281 7
-10 -15 8 221.312 143.341 6
10 15 -8 161.517 113.104 2
10 15 -8 308.579 125.674 5
-10 -15 7 565.786 105.569 7
-10 15 7 416.928 95.0177 7
-10 -15 7 293.655 137.63 6
10 15 -7 369.323 109.674 2
10 15 -7 452.986 126.562 5
-10 -15 6 -10.2582 94.6153 7
-10 15 6 119.334 87.2886 7
-10 -15 6 13.122 130.997 6
10 15 -6 31.0921 96.0805 2
10 15 -6 54.1217 113.266 5
10 15 -5 306.248 110.8 4
10 15 -5 141.329 83.9318 2
-10 -15 5 122.539 120.534 6
10 15 -5 173.204 104.947 5
-10 -15 5 371.101 144.066 1
-10 -15 4 2239.31 175.29 1
10 15 -4 2072.99 143.922 4
-10 -15 4 2061.15 149.621 6
10 15 -4 2142.25 141.76 5
10 15 -4 1590.88 111.283 2
10 15 -3 1465.01 131.459 4
-10 -15 3 1021.78 152.203 1
-10 -15 3 1261.11 129.078 6
10 15 -3 1425.92 119.997 5
10 15 -3 1139.35 85.8107 2
10 15 -2 14.4903 113.589 4
-10 15 2 36.7944 58.3653 3
-10 -15 2 166.594 109.402 6
-10 -15 2 89.9333 142.044 1
10 15 -2 77.4642 54.3111 2
10 15 -1 1203.15 126.319 4
-10 15 1 995.467 82.2346 3
-10 -15 1 1109.81 118.063 6
10 15 0 2012.6 146.491 4
-10 -15 0 1651.24 167.875 1
-10 15 0 1859.6 111.505 3
-10 -15 0 1681.75 129.322 6
10 15 1 888.044 128.546 4
-10 -15 -1 591.184 153.331 1
-10 15 -1 621.701 95.5832 3
10 15 2 238.48 126.904 4
-10 15 -2 205.654 96.7347 3
10 15 3 263.187 133.651 4
-10 15 -3 212.305 110.776 3
10 15 4 1190.04 148.625 4
-10 15 -4 781.419 124.723 3
10 -15 5 19.3914 153.491 8
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10 -15 6 817.596 163.562 8
-10 15 -6 656.622 143.712 3
10 -15 7 12.2711 157.911 8
-10 -15 -7 395.197 177.983 3
-10 15 -7 233.453 141.551 3
-10 16 14 2.73373 133.608 7
10 16 -14 56.0551 176.454 2
-10 -16 13 -153.971 134.152 7
-10 16 13 109.135 128.219 7
10 16 -13 -3.81988 168.248 2
-10 -16 12 42.3993 130.299 7
-10 16 12 -83.7969 116.545 7
10 16 -12 -43.2506 156.38 2
10 16 -12 75.9114 160.63 5
-10 -16 11 -77.9393 118.263 7
-10 16 11 172.685 110.59 7
10 16 -11 233.072 147.18 2
-10 -16 11 -216.248 161.661 6
10 16 -11 -175.508 153.154 5
-10 -16 10 598.526 118.09 7
-10 16 10 661.361 111.054 7
10 16 -10 456.385 144.839 2
-10 -16 10 535.665 164.072 6
10 16 -10 596.063 153.792 5
-10 -16 9 939.451 123.349 7
-10 16 9 1048.07 115.025 7
10 16 -9 762.869 137.022 2
-10 -16 9 734.923 156.474 6
10 16 -9 1025.78 152.583 5
10 16 -8 1994.65 152.689 2
-10 -16 8 2145.12 142.171 7
-10 16 8 2512.05 138.352 7
-10 -16 8 1996.5 179.698 6
10 16 -8 2121.8 171.075 5
-10 -16 7 2315.85 137.594 7
-10 16 7 2040.83 132.531 7
-10 -16 7 1898.47 173.28 6
10 16 -7 2228.52 162.579 5
10 16 -7 2084.1 144.456 2
-10 -16 6 3233.06 165.889 7
-10 16 6 3217.51 162.579 7
-10 -16 6 3351.32 196.483 6
10 16 -6 3436.54 189.4 5
10 16 -6 3079.08 167.124 2
10 16 -5 3090.92 181.72 4
-10 -16 5 3238.85 165.809 7
-10 -16 5 3254.99 191.06 6
10 16 -5 3320.7 186.202 5
10 16 -5 3275.97 160.601 2
-10 -16 5 3213.15 209.938 1
10 16 -4 1314.84 131.444 4
-10 -16 4 1160.55 138.709 6
10 16 -4 1194.13 123.983 5
10 16 -4 961.513 93.9035 2
-10 -16 4 1231.58 155.859 1
10 16 -3 627.461 74.6028 2
10 16 -3 670.188 125.043 4
-10 -16 3 509.232 151.109 1
-10 -16 3 729.186 124.63 6
10 16 -2 640.554 125.208 4
-10 -16 2 487.631 119.268 6
-10 -16 2 664.248 148.482 1
-10 -16 1 640.827 158.748 1
10 16 -1 1169.74 133.805 4
-10 16 1 842.444 78.5841 3
-10 -16 1 1033.55 123.182 6
10 16 0 276.052 125.854 4
-10 -16 0 210.165 107.496 6
-10 -16 0 305.052 152.71 1
-10 16 0 346.224 80.3582 3
10 16 1 242.1 128.074 4
-10 -16 -1 413.457 152.456 1
-10 -16 -1 306.597 100.252 6
-10 16 -1 347.997 91.9468 3
10 16 2 222.46 128.097 4
-10 16 -2 236.995 97.5699 3
-10 -16 -2 204.579 156.567 1
10 16 3 400.901 138.2 4
-10 16 -3 374.94 113.194 3
10 16 4 132.305 141.608 4
-10 16 -4 61.7604 118.585 3
-10 16 -5 670.211 131.958 3
10 16 5 386.766 152.17 4
10 -16 6 1022.6 174.169 8
-10 16 -6 1290.01 151.203 3
-10 17 13 -77.1219 124.306 7
10 17 -13 7.59031 167.729 2
-10 17 12 201.183 122.427 7
10 17 -12 32.4028 151.309 2
10 17 -12 81.1501 167.568 5
-10 -17 11 26.2389 122.367 7
-10 17 11 11.5897 106.206 7
10 17 -11 -10.0945 148.775 2
-10 -17 11 241.99 167.416 6
10 17 -11 159.403 158.282 5
-10 -17 10 1056.9 129.009 7
-10 17 10 1150.68 119.044 7
10 17 -10 1010.75 151.575 2
-10 -17 10 950.494 164.1 6
10 17 -10 1298.84 162.439 5
-10 -17 9 -13.2024 112.642 7
-10 17 9 59.3836 101.324 7
10 17 -9 22.9215 126.67 2
-10 -17 9 -209.304 154.097 6
10 17 -9 -17.8051 138.72 5
-10 17 8 1695.67 122.287 7
-10 -17 8 1178.57 163.126 6
10 17 -8 1459.01 160.925 5
10 17 -8 1525.25 139.669 2
-10 -17 7 94.7369 97.6779 7
-10 17 7 220.094 90.4304 7
10 17 -7 78.7878 107.893 2
-10 -17 7 219.822 142.146 6
10 17 -7 -22.7509 131.716 5
-10 -17 6 54.2661 99.0712 7
-10 17 6 53.0177 86.3214 7
10 17 -6 53.9849 100.662 2
-10 -17 6 211.868 137.579 6
10 17 -6 77.2166 124.18 5
10 17 -5 529.922 95.1492 2
10 17 -5 563.673 130.426 4
-10 -17 5 563.16 101.121 7
-10 17 5 655.745 89.8748 7
-10 -17 5 588.265 139.238 6
10 17 -5 641.604 123.45 5
10 17 -4 183.266 79.3006 2
10 17 -4 285.263 122.944 4
-10 -17 4 42.6778 131.575 6
10 17 -4 151.821 115.103 5
-10 -17 4 187.562 147.239 1
-10 -17 3 2331.98 190.439 1
10 17 -3 2757.11 170.415 4
-10 -17 3 2522.11 164.424 6
10 17 -3 2273.86 120.577 2
10 17 -2 920.368 137.152 4
-10 -17 2 774.548 158.511 1
-10 -17 2 780.171 127.651 6
10 17 -1 243.912 127.718 4
-10 -17 1 101.799 112.242 6
-10 -17 1 34.1209 152.626 1
10 17 0 125.861 128.047 4
-10 -17 0 -20.7709 158.952 1
-10 -17 0 75.8614 106.288 6
-10 17 0 128.885 75.8848 3
10 17 1 188.13 134.231 4
-10 -17 -1 145.23 102.7 6
-10 17 -1 279.836 87.8102 3
-10 -17 -1 137.294 152.407 1
10 17 2 152.551 135.839 4
-10 -17 -2 -58.0273 148.483 1
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10 17 3 712.084 147.273 4
-10 17 -3 1020.14 118.842 3
-10 -17 -3 715.352 171.105 1
10 17 4 1067.21 159.525 4
-10 17 -4 1094.47 131.876 3
-10 17 -5 463.348 130.566 3
10 17 5 301.325 154.871 4
10 -17 6 498.677 170.661 8
-10 17 -6 396.177 141.998 3
10 18 -13 182.761 170.761 2
-10 18 12 204.699 117.959 7
10 18 -12 -7.13595 158.745 2
-10 18 11 107.558 106.458 7
10 18 -11 103.376 144.431 2
-10 -18 11 293.224 168.562 6
10 18 -11 -47.36 159.434 5
-10 18 10 59.0056 100.614 7
10 18 -10 114.504 139.085 2
-10 -18 10 132.93 168.346 6
10 18 -10 -7.59031 149.588 5
-10 18 9 348.526 100.679 7
10 18 -9 285.15 131.986 2
-10 -18 9 128.505 159.272 6
10 18 -9 497.475 152.933 5
-10 -18 8 -87.656 105.775 7
-10 18 8 -58.4191 93.8154 7
10 18 -8 -94.2893 119.836 2
-10 -18 8 191.055 152.397 6
10 18 -8 157.217 133.83 5
-10 -18 7 2053.31 134.361 7
-10 18 7 1997.15 124.502 7
-10 -18 7 1745.24 177.736 6
10 18 -7 1923.46 165.189 5
10 18 -7 1894.77 146.481 2
10 18 -6 369.505 103.621 2
-10 -18 6 353.865 97.8127 7
-10 18 6 284.478 91.1101 7
-10 -18 6 368.847 140.862 6
10 18 -6 477.245 128.241 5
10 18 -5 2174.86 159.132 4
-10 -18 5 1797.28 123.566 7
-10 18 5 1823.86 118.591 7
-10 -18 5 1904.63 164.443 6
10 18 -5 2084.48 154.539 5
10 18 -5 1667.43 124.743 2
10 18 -4 635.369 132.884 4
-10 -18 4 291.854 94.1606 7
-10 -18 4 516.487 135.316 6
-10 -18 4 400.799 159.354 1
10 18 -4 227.368 83.3144 2
10 18 -3 1623.65 150.127 4
-10 -18 3 1118.69 144.989 6
-10 -18 3 1301.97 174.185 1
10 18 -2 320.69 133.528 4
-10 -18 2 195.2 161.094 1
-10 -18 2 458.897 131.819 6
10 18 -1 622.834 138.142 4
-10 -18 1 524.174 120.949 6
-10 -18 1 624.038 163.919 1
10 18 0 41.8122 135.721 4
-10 -18 0 363.107 115.374 6
-10 -18 0 285.872 166.784 1
10 18 1 348.288 138.112 4
-10 -18 -1 646.744 170.239 1
10 18 2 431.016 143.383 4
-10 18 -2 315.928 99.0601 3
-10 -18 -2 304.261 167.945 1
10 18 3 183.243 146.732 4
-10 -18 -3 -13.9088 167.808 1
-10 18 -3 -114.941 109.752 3
10 18 4 -11.8209 151.89 4
-10 -18 -4 -27.5821 170.264 1
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-10 -18 -5 -48.6678 177.757 1
-10 18 -5 -93.8545 127.821 3
10 18 5 209.35 159.485 4
10 19 -12 117.78 162.844 2
10 19 -11 241.241 153.553 2
-10 -19 11 -193.977 177.468 6
10 19 -11 64.0591 156.275 5
10 19 -10 1288.62 157.921 2
-10 -19 10 1074.77 183.871 6
10 19 -10 1340.81 174.372 5
-10 19 9 187.982 96.2241 7
10 19 -9 117.448 132.309 2
-10 -19 9 213.813 166.141 6
10 19 -9 197.922 153.712 5
10 19 -8 152.967 120.923 2
-10 19 8 65.7688 94.9191 7
-10 -19 8 254.172 153.242 6
10 19 -8 373.12 149.189 5
10 19 -7 33.3439 111.933 2
-10 -19 7 238.309 151.499 6
10 19 -7 153.794 140.679 5
10 19 -6 77.4777 101.256 2
-10 19 6 65.8405 85.229 7
-10 -19 6 34.9668 150.432 6
10 19 -6 -61.3018 132.096 5
10 19 -5 184.629 138.835 4
-10 19 5 358.343 86.5947 7
-10 -19 5 175.775 144.844 6
10 19 -5 375.446 131.085 5
10 19 -5 282.412 92.5087 2
10 19 -4 904.736 145.615 4
-10 19 4 543.928 89.2506 7
-10 -19 4 643.993 142.645 6
10 19 -4 625.32 88.8528 2
10 19 -3 460.277 137.945 4
-10 -19 3 378.524 138.147 6
-10 -19 3 281.622 158.328 1
-10 -19 2 1379.26 178.556 1
10 19 -2 1148.21 152.554 4
-10 -19 2 1220.92 145.061 6
10 19 -1 201.404 138.511 4
-10 -19 1 235.591 163.943 1
-10 -19 1 190.266 126.803 6
10 19 0 1800.8 162.301 4
-10 -19 0 1382.17 135.407 6
-10 -19 0 1378.18 186.719 1
10 19 1 165.724 142.549 4
-10 -19 -1 132.891 171.215 1
10 19 2 238.109 142.804 4
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10 19 3 270.532 150.181 4
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16 -7 -6 -201.24 159.957 8
-16 -7 6 309.61 162.965 1
16 -7 -5 67.4371 160.593 8
-16 -7 5 55.3404 162.47 1
16 -7 -4 405.097 166.641 8
-16 -7 4 286.292 170.133 1
16 -7 -3 260.223 171.255 8
-16 -7 3 17.745 166.656 1
16 -7 -2 523.455 175.41 8
-16 -7 2 430.821 174.906 1
-16 -8 9 216.35 166.472 7
-16 8 9 219.112 148.527 7
16 -8 -8 474.127 155.289 8
16 -8 -7 -5.39917 151.908 8
-16 -8 7 300.095 162.063 1
16 -8 -6 566.61 163.248 8
-16 -8 6 62.8919 166.345 1
16 -8 -5 -262.419 167.04 8
-16 -8 5 178.345 158.517 1
16 -8 -4 68.1456 167.27 8
-16 -8 4 208.904 171.625 1
16 -8 -3 -60.5822 173.337 8
-16 -8 3 -113.971 174.464 1
16 -9 -8 301.801 151.179 8
16 -9 -7 548.997 159.47 8
-16 -9 7 268.861 166.654 1
16 -9 -6 372.188 163.865 8
-16 -9 6 276.845 169.361 1
16 -9 -5 183.707 167.788 8
-16 -9 5 189.477 172.094 1
16 -9 -4 568.606 175.566 8
-16 -9 4 354.829 178.028 1
16 -10 -7 60.8732 162.545 8
-16 -10 7 -28.7354 170.48 1
16 -10 -6 590.513 171.589 8
-16 -10 6 614.301 178.297 1
16 -10 -5 -76.2812 170.543 8
-16 -10 5 178.702 175.045 1
-17 0 7 -111.165 129.993 1
17 0 -7 -144.409 156.718 8
-17 0 6 1733.59 174.28 1
17 0 -6 2531.63 193.081 8
-17 1 6 95.3431 135.426 1
-17 -1 6 200.827 144.007 1
17 1 -6 -74.8114 158.453 8
17 -1 -6 294.277 158.234 8
_iucr_refine_instructions_details
;
TITL hpx_a436_a.res in P2(1)/c
wl-c22h16brclo2_iso1.res
created by SHELXL-2018/3 at 15:08:56 on 27-Jun-2018
REM Old TITL HPX_A436 in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.177, Rweak 0.014, Alpha 0.032
REM 2.403 for 140 systematic absences, Orientation as input
REM Formula found by SHELXT: C22 N2 Cl Br
CELL 0.71073 10.211611 17.953298 10.96564 90 110.432 90
ZERR 4 0.000304 0.000464 0.000389 0 0.0037 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Br Cl O
UNIT 88 64 4 4 8
EQIV $1 -X,1-Y,-Z
DFIX 0.995 0.002 O1 H1
SADI 0.001 Br1A C8 Br1B C8
RIGU 0.001 0.001 C1 C4 O1 O2
RIGU 0.0001 0.0001 C6 Cl1
RIGU 0.0002 0.0002 C5 C6 C7 C8 C9 C10
RIGU 0.0002 0.0002 C8 Br1A
RIGU 0.0002 0.0002 Br1B C8
RIGU 0.0002 0.0002 C1 C4
RIGU 0.0002 0.0002 O1 C4
RIGU 0.0001 0.0001 O2 C4
ISOR 0.002 0.004 Br1B
ISOR 0.001 0.002 Br1B Br1A
EADP Br1A Br1B
L.S. 4
PLAN 20
HTAB O1 O2_$1
BOND
list 4
fmap 2
acta
SHEL 20 0.71
REM
REM
REM
WGHT 0.052200 3.150500
FVAR 2.23459 0.24852
PART 2
BR1B 3 0.864168 0.540294 0.273069 -21.00000 0.03394 0.03854 =
0.05184 -0.00996 0.02278 -0.01679
PART 0
CL1 4 0.360001 0.512476 0.348357 11.00000 0.02944 0.02313 =
0.02423 -0.00388 0.01274 0.00218
O1 5 0.038621 0.409212 0.045439 11.00000 0.02073 0.02930 =
0.03033 0.00823 0.00617 0.00440
O2 5 0.176593 0.508056 0.060985 11.00000 0.02413 0.02372 =
0.02645 0.00646 0.00800 0.00595
C11 1 0.410915 0.288999 0.302862 11.00000 0.01585 0.01782 =
0.01569 0.00288 0.00634 -0.00028
C2 1 0.275144 0.318705 0.206932 11.00000 0.01696 0.01792 =
0.01625 0.00074 0.00507 0.00197
C14 1 0.659340 0.229937 0.478034 11.00000 0.01579 0.02412 =
0.02101 0.00471 0.00605 0.00017
AFIX 43
H14 2 0.742734 0.210854 0.535486 11.00000 -1.20000
AFIX 0
C5 1 0.421869 0.429657 0.165155 11.00000 0.02183 0.01607 =
0.01921 0.00365 0.00837 0.00469
C12 1 0.467526 0.223536 0.274253 11.00000 0.02066 0.01852 =
0.01921 -0.00053 0.00619 0.00026
AFIX 43
H12 2 0.422219 0.199140 0.196008 11.00000 -1.20000
AFIX 0
C17 1 0.151319 0.303911 0.247917 11.00000 0.01537 0.02546 =
0.01761 0.00503 0.00459 0.00197
C4 1 0.157829 0.439689 0.077788 11.00000 0.02022 0.02314 =
0.01613 0.00419 0.00716 0.00643
C16 1 0.478821 0.323608 0.422381 11.00000 0.02166 0.01985 =
0.01939 0.00022 0.00843 0.00162
AFIX 43
H16 2 0.440895 0.366482 0.444257 11.00000 -1.20000
AFIX 0
C1 1 0.283932 0.391040 0.131659 11.00000 0.01860 0.01870 =
0.01635 0.00183 0.00624 0.00360
C15 1 0.602703 0.294546 0.509056 11.00000 0.02063 0.02382 =
0.01809 -0.00024 0.00575 -0.00126
AFIX 43
H15 2 0.647716 0.318396 0.587917 11.00000 -1.20000
AFIX 0
C13 1 0.590996 0.194137 0.361194 11.00000 0.02222 0.01933 =
0.02526 0.00174 0.01052 0.00256
AFIX 43
H13 2 0.627621 0.150404 0.340780 11.00000 -1.20000
AFIX 0
C6 1 0.466633 0.483600 0.263347 11.00000 0.02547 0.01720 =
0.02160 0.00168 0.01045 0.00300
C10 1 0.513843 0.411957 0.101403 11.00000 0.02490 0.01915 =
0.02613 -0.00058 0.01331 0.00105
AFIX 43
H10 2 0.486105 0.377317 0.034158 11.00000 -1.20000
AFIX 0
C3 1 0.261776 0.314054 0.067103 11.00000 0.02178 0.02082 =
0.01752 -0.00114 0.00633 0.00201
AFIX 23
H3A 2 0.170142 0.303050 0.004056 11.00000 -1.20000
H3B 2 0.339119 0.292493 0.047264 11.00000 -1.20000
AFIX 0
C18 1 0.077344 0.238247 0.208646 11.00000 0.01977 0.03169 =
0.02064 0.00013 0.00337 -0.00250
AFIX 43
H18 2 0.102338 0.205426 0.154888 11.00000 -1.20000
AFIX 0
C22 1 0.112528 0.352557 0.328167 11.00000 0.02506 0.02782 =
0.02580 0.00148 0.01170 0.00331
AFIX 43
H22 2 0.162271 0.396468 0.356167 11.00000 -1.20000
AFIX 0
C9 1 0.644903 0.443738 0.133851 11.00000 0.02588 0.02265 =
0.03658 -0.00243 0.01585 -0.00084
AFIX 43
H9 2 0.704090 0.430622 0.089342 11.00000 -1.20000
AFIX 0
C7 1 0.598107 0.516670 0.299241 11.00000 0.02725 0.02077 =
0.02876 0.00000 0.01090 -0.00030
AFIX 43
H7 2 0.625914 0.552033 0.365306 11.00000 -1.20000
AFIX 0
C19 1 -0.034281 0.220936 0.249031 11.00000 0.01961 0.04160 =
0.02891 0.00530 0.00183 -0.00677
AFIX 43
H19 2 -0.082608 0.176421 0.223194 11.00000 -1.20000
AFIX 0
C21 1 -0.000219 0.335836 0.366687 11.00000 0.02638 0.04329 =
0.02854 0.00687 0.01492 0.00990
AFIX 43
H21 2 -0.026643 0.369058 0.418946 11.00000 -1.20000
AFIX 0
C8 1 0.686561 0.495449 0.233785 11.00000 0.02850 0.01947 =
0.03611 -0.00081 0.01594 -0.00398
C20 1 -0.073128 0.270109 0.327678 11.00000 0.01596 0.05499 =
0.02954 0.01438 0.00926 0.00295
AFIX 43
H20 2 -0.148056 0.258894 0.354118 11.00000 -1.20000
AFIX 0
PART 1
BR1A 3 0.870500 0.533651 0.306770 21.00000 0.03394 0.03854 =
0.05184 -0.00996 0.02278 -0.01679
PART 0
H1 2 -0.044349 0.441488 0.004406 11.00000 0.16457
HKLF 4
REM hpx_a436_a.res in P2(1)/c
REM wR2 = 0.1239, GooF = S = 1.034, Restrained GooF = 1.069 for all data
REM R1 = 0.0487 for 4624 Fo > 4sig(Fo) and 0.0596 for all 5515 data
REM 243 parameters refined using 74 restraints
END
WGHT 0.0520 3.2021
REM Highest difference peak 1.867, deepest hole -1.241, 1-sigma level 0.085
Q1 1 0.8224 0.5734 0.2510 11.00000 0.05 1.87
Q2 1 0.8721 0.5193 0.2222 11.00000 0.05 1.26
Q3 1 0.8970 0.5265 0.3807 11.00000 0.05 0.83
Q4 1 0.3594 0.3793 0.0147 11.00000 0.05 0.73
Q5 1 0.6697 0.4714 0.1782 11.00000 0.05 0.55
Q6 1 0.4425 0.4581 0.2154 11.00000 0.05 0.52
Q7 1 0.5383 0.2193 0.3229 11.00000 0.05 0.47
Q8 1 0.1464 0.3248 0.2947 11.00000 0.05 0.47
Q9 1 0.4726 0.4224 0.1387 11.00000 0.05 0.44
Q10 1 0.6466 0.5017 0.2707 11.00000 0.05 0.43
Q11 1 0.5314 0.5039 0.2868 11.00000 0.05 0.43
Q12 1 0.5790 0.4390 0.1177 11.00000 0.05 0.42
Q13 1 0.4439 0.2593 0.2881 11.00000 0.05 0.42
Q14 1 0.2680 0.3063 0.1340 11.00000 0.05 0.39
Q15 1 -0.0011 0.2318 0.2003 11.00000 0.05 0.38
Q16 1 0.6269 0.2068 0.4310 11.00000 0.05 0.38
Q17 1 0.1206 0.2670 0.2336 11.00000 0.05 0.38
Q18 1 0.0594 0.4355 0.0977 11.00000 0.05 0.37
Q19 1 0.5513 0.3175 0.4580 11.00000 0.05 0.36
Q20 1 0.0642 0.3320 0.3628 11.00000 0.05 0.36
REM The information below was added by Olex2.
REM
REM R1 = 0.0487 for 4624 Fo > 4sig(Fo) and 0.0596 for all 33963 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.87, deepest hole -1.24
REM Mean Shift 0, Max Shift -0.004.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0596
REM R1_gt = 0.0487
REM wR_ref = 0.1239
REM GOOF = 1.034
REM Shift_max = -0.004
REM Shift_mean = 0
REM Reflections_all = 33963
REM Reflections_gt = 4624
REM Parameters = n/a
REM Hole = -1.24
REM Peak = 1.87
REM Flack = n/a
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id WL-C22H16BrClO2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.884