data_renophet
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C22 H16 F6 N4 O5 P Re'
_chemical_formula_weight          747.56
 
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'
 'N'  'N'   0.0061   0.0033
 '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'
 'Re'  'Re'  -1.0185   7.2310
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    17.139(8)
_cell_length_b                    11.904(6)
_cell_length_c                    12.566(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  109.43(8)
_cell_angle_gamma                 90.00
_cell_volume                      2418(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     160(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.054
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1440
_exptl_absorpt_coefficient_mu     5.182
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.2310
_exptl_absorpt_correction_T_max   0.4238
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       160(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             4576
_diffrn_reflns_av_R_equivalents   0.0118
_diffrn_reflns_av_sigmaI/netI     0.0702
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          2.12
_diffrn_reflns_theta_max          24.98
_reflns_number_total              4229
_reflns_number_gt                 3020
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4229
_refine_ls_number_parameters      353
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0738
_refine_ls_R_factor_gt            0.0323
_refine_ls_wR_factor_ref          0.0976
_refine_ls_wR_factor_gt           0.0807
_refine_ls_goodness_of_fit_ref    0.790
_refine_ls_restrained_S_all       0.790
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Re1 Re 0.239293(18) 0.06707(2) 0.37264(2) 0.01625(11) Uani 1 1 d . . .
P1 P 0.69440(14) 0.05233(17) 0.11019(18) 0.0271(5) Uani 1 1 d . . .
F1 F 0.6417(4) 0.1611(5) 0.0625(6) 0.074(2) Uani 1 1 d . . .
F2 F 0.7018(5) 0.0272(7) -0.0100(5) 0.078(2) Uani 1 1 d . . .
F3 F 0.7777(3) 0.1273(4) 0.1425(4) 0.0323(12) Uani 1 1 d . . .
F4 F 0.7496(4) -0.0550(4) 0.1614(6) 0.0549(16) Uani 1 1 d . . .
F5 F 0.6884(3) 0.0775(5) 0.2313(4) 0.0446(14) Uani 1 1 d . . .
F6 F 0.6129(3) -0.0224(5) 0.0785(5) 0.0438(13) Uani 1 1 d . . .
N1 N 0.3365(4) 0.1331(5) 0.5215(5) 0.0181(13) Uani 1 1 d . . .
N2 N 0.1602(4) 0.1601(5) 0.4461(5) 0.0188(14) Uani 1 1 d . . .
N3 N 0.2087(4) -0.0536(5) 0.4811(5) 0.0193(14) Uani 1 1 d . . .
N4 N 0.0505(4) -0.0957(6) 0.7444(6) 0.0286(16) Uani 1 1 d . . .
O1 O 0.2649(3) 0.2454(4) 0.2107(5) 0.0290(13) Uani 1 1 d . . .
O2 O 0.3613(4) -0.0811(5) 0.3049(6) 0.0404(16) Uani 1 1 d . . .
O3 O 0.1078(4) -0.0358(5) 0.1667(5) 0.0368(15) Uani 1 1 d . . .
O4 O 0.0313(4) -0.1950(5) 0.7241(5) 0.0395(15) Uani 1 1 d . . .
O5 O 0.0488(4) -0.0470(5) 0.8288(5) 0.0412(16) Uani 1 1 d . . .
C1 C 0.2558(5) 0.1811(6) 0.2738(6) 0.0222(17) Uani 1 1 d . . .
C2 C 0.3165(5) -0.0262(7) 0.3304(7) 0.0270(18) Uani 1 1 d . . .
C3 C 0.1550(5) 0.0057(6) 0.2450(7) 0.0250(18) Uani 1 1 d . . .
C4 C 0.3609(5) 0.2417(6) 0.5288(7) 0.0262(18) Uani 1 1 d . . .
H4 H 0.3314 0.2908 0.4694 0.031 Uiso 1 1 calc R . .
C5 C 0.4243(5) 0.2859(6) 0.6147(7) 0.0270(18) Uani 1 1 d . . .
H5 H 0.4385 0.3629 0.6131 0.032 Uiso 1 1 calc R . .
C6 C 0.4684(5) 0.2188(7) 0.7045(7) 0.0235(18) Uani 1 1 d . . .
C7 C 0.4423(5) 0.1076(7) 0.7011(7) 0.0272(19) Uani 1 1 d . . .
H7 H 0.4686 0.0586 0.7621 0.033 Uiso 1 1 calc R . .
C8 C 0.3784(5) 0.0685(7) 0.6099(7) 0.0272(17) Uani 1 1 d . . .
H8 H 0.3630 -0.0082 0.6093 0.033 Uiso 1 1 calc R . .
C9 C 0.5368(5) 0.2649(7) 0.8023(7) 0.0279(19) Uani 1 1 d . . .
H9A H 0.5668 0.3232 0.7751 0.034 Uiso 1 1 calc R . .
H9B H 0.5764 0.2040 0.8371 0.034 Uiso 1 1 calc R . .
C10 C 0.5052(6) 0.3152(9) 0.8900(8) 0.042(2) Uani 1 1 d . . .
H10A H 0.4680 0.3778 0.8567 0.063 Uiso 1 1 calc R . .
H10B H 0.5520 0.3428 0.9534 0.063 Uiso 1 1 calc R . .
H10C H 0.4752 0.2579 0.9168 0.063 Uiso 1 1 calc R . .
C11 C 0.1406(4) 0.2701(6) 0.4334(6) 0.0200(16) Uani 1 1 d . . .
H11 H 0.1607 0.3140 0.3849 0.024 Uiso 1 1 calc R . .
C12 C 0.0924(5) 0.3213(6) 0.4881(7) 0.0263(18) Uani 1 1 d . . .
H12 H 0.0800 0.3991 0.4765 0.032 Uiso 1 1 calc R . .
C13 C 0.0624(5) 0.2616(7) 0.5582(7) 0.0258(18) Uani 1 1 d . . .
H13 H 0.0280 0.2965 0.5942 0.031 Uiso 1 1 calc R . .
C14 C 0.0830(4) 0.1482(6) 0.5764(6) 0.0193(16) Uani 1 1 d . . .
C15 C 0.1329(5) 0.1004(6) 0.5202(6) 0.0174(16) Uani 1 1 d . . .
C16 C 0.1560(4) -0.0149(6) 0.5374(6) 0.0166(15) Uani 1 1 d . . .
C17 C 0.1284(4) -0.0853(6) 0.6065(6) 0.0194(16) Uani 1 1 d . . .
C18 C 0.0789(4) -0.0314(6) 0.6644(6) 0.0170(16) Uani 1 1 d . . .
C19 C 0.0575(5) 0.0775(7) 0.6519(6) 0.0230(17) Uani 1 1 d . . .
H19 H 0.0252 0.1083 0.6932 0.028 Uiso 1 1 calc R . .
C20 C 0.2317(5) -0.1613(6) 0.4947(7) 0.0227(17) Uani 1 1 d . . .
H20 H 0.2684 -0.1882 0.4581 0.027 Uiso 1 1 calc R . .
C21 C 0.2044(5) -0.2359(6) 0.5599(7) 0.0266(18) Uani 1 1 d . . .
H21 H 0.2214 -0.3123 0.5660 0.032 Uiso 1 1 calc R . .
C22 C 0.1527(5) -0.1981(6) 0.6153(6) 0.0243(17) Uani 1 1 d . . .
H22 H 0.1334 -0.2485 0.6597 0.029 Uiso 1 1 calc R . .
 
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
Re1 0.01902(16) 0.01480(16) 0.01822(16) 0.00012(14) 0.01059(11) 0.00020(14)
P1 0.0332(12) 0.0222(11) 0.0237(11) 0.0017(9) 0.0067(9) -0.0038(9)
F1 0.056(4) 0.033(3) 0.102(6) 0.027(3) -0.017(4) 0.002(3)
F2 0.100(6) 0.108(6) 0.036(4) -0.024(4) 0.035(4) -0.060(5)
F3 0.039(3) 0.028(3) 0.029(3) 0.008(2) 0.011(2) -0.010(2)
F4 0.047(3) 0.024(3) 0.100(5) 0.002(3) 0.032(3) 0.009(2)
F5 0.044(3) 0.058(4) 0.040(3) -0.017(3) 0.025(3) -0.009(3)
F6 0.039(3) 0.042(3) 0.051(3) -0.009(3) 0.016(3) -0.018(3)
N1 0.020(3) 0.019(3) 0.020(3) 0.003(3) 0.013(3) -0.001(3)
N2 0.026(4) 0.018(3) 0.016(3) -0.001(3) 0.012(3) 0.000(3)
N3 0.029(3) 0.014(3) 0.018(3) -0.004(3) 0.011(3) 0.000(3)
N4 0.027(4) 0.029(4) 0.031(4) -0.001(3) 0.011(3) -0.001(3)
O1 0.036(3) 0.030(3) 0.021(3) 0.008(2) 0.011(3) -0.006(3)
O2 0.042(4) 0.041(4) 0.047(4) -0.004(3) 0.026(3) 0.017(3)
O3 0.039(4) 0.028(3) 0.036(4) -0.007(3) 0.002(3) -0.004(3)
O4 0.048(4) 0.036(4) 0.041(4) -0.007(3) 0.023(3) -0.022(3)
O5 0.057(4) 0.043(4) 0.038(4) -0.008(3) 0.036(3) -0.004(3)
C1 0.020(4) 0.025(4) 0.021(4) -0.009(3) 0.006(3) -0.004(3)
C2 0.029(5) 0.023(4) 0.028(5) 0.004(4) 0.010(4) 0.001(4)
C3 0.022(4) 0.021(4) 0.034(5) 0.006(4) 0.012(4) 0.002(3)
C4 0.029(4) 0.021(4) 0.029(5) 0.001(3) 0.009(4) 0.001(4)
C5 0.036(5) 0.016(4) 0.027(4) -0.002(3) 0.008(4) -0.001(3)
C6 0.020(4) 0.032(5) 0.028(4) -0.005(4) 0.021(4) -0.003(3)
C7 0.030(5) 0.031(4) 0.017(4) 0.012(4) 0.003(4) 0.005(4)
C8 0.027(4) 0.025(4) 0.031(4) 0.002(4) 0.012(4) -0.003(4)
C9 0.021(4) 0.036(5) 0.026(5) 0.001(4) 0.006(3) 0.001(4)
C10 0.041(5) 0.059(6) 0.029(5) -0.007(5) 0.016(4) -0.002(5)
C11 0.019(4) 0.014(4) 0.020(4) 0.007(3) -0.003(3) 0.005(3)
C12 0.034(5) 0.019(4) 0.030(5) 0.001(3) 0.016(4) 0.003(3)
C13 0.025(4) 0.027(4) 0.028(5) -0.005(3) 0.013(3) 0.014(4)
C14 0.014(4) 0.023(4) 0.018(4) -0.006(3) 0.001(3) -0.003(3)
C15 0.020(4) 0.015(4) 0.020(4) -0.007(3) 0.009(3) -0.005(3)
C16 0.015(4) 0.019(4) 0.019(4) -0.006(3) 0.009(3) -0.006(3)
C17 0.018(4) 0.022(4) 0.021(4) -0.004(3) 0.009(3) -0.004(3)
C18 0.017(4) 0.018(4) 0.021(4) -0.001(3) 0.013(3) -0.007(3)
C19 0.017(4) 0.033(5) 0.021(4) -0.003(4) 0.009(3) 0.000(3)
C20 0.029(4) 0.016(4) 0.024(4) -0.003(3) 0.011(4) 0.006(3)
C21 0.046(5) 0.007(3) 0.031(5) -0.008(3) 0.018(4) -0.005(3)
C22 0.037(5) 0.017(4) 0.026(4) 0.001(3) 0.019(4) -0.009(4)
 
_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
Re1 C3 1.912(9) . ?
Re1 C1 1.924(8) . ?
Re1 C2 1.932(9) . ?
Re1 N3 2.161(6) . ?
Re1 N2 2.180(6) . ?
Re1 N1 2.196(7) . ?
P1 F1 1.578(6) . ?
P1 F2 1.585(6) . ?
P1 F5 1.588(5) . ?
P1 F6 1.590(5) . ?
P1 F4 1.593(6) . ?
P1 F3 1.617(5) . ?
N1 C8 1.344(10) . ?
N1 C4 1.353(9) . ?
N2 C11 1.348(9) . ?
N2 C15 1.371(9) . ?
N3 C20 1.335(9) . ?
N3 C16 1.399(9) . ?
N4 O5 1.218(9) . ?
N4 O4 1.231(8) . ?
N4 C18 1.469(10) . ?
O1 C1 1.148(9) . ?
O2 C2 1.132(10) . ?
O3 C3 1.156(10) . ?
C4 C5 1.358(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(11) . ?
C6 C9 1.493(11) . ?
C7 C8 1.376(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.504(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.380(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.359(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(10) . ?
C14 C19 1.440(10) . ?
C15 C16 1.426(10) . ?
C16 C17 1.398(10) . ?
C17 C22 1.399(10) . ?
C17 C18 1.440(10) . ?
C18 C19 1.342(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(11) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
 
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
C3 Re1 C1 87.7(3) . . ?
C3 Re1 C2 86.9(3) . . ?
C1 Re1 C2 88.1(3) . . ?
C3 Re1 N3 90.1(3) . . ?
C1 Re1 N3 174.3(3) . . ?
C2 Re1 N3 97.1(3) . . ?
C3 Re1 N2 98.4(3) . . ?
C1 Re1 N2 99.3(3) . . ?
C2 Re1 N2 171.1(3) . . ?
N3 Re1 N2 75.8(2) . . ?
C3 Re1 N1 178.4(3) . . ?
C1 Re1 N1 93.7(3) . . ?
C2 Re1 N1 92.6(3) . . ?
N3 Re1 N1 88.6(2) . . ?
N2 Re1 N1 81.9(2) . . ?
F1 P1 F2 90.6(4) . . ?
F1 P1 F5 89.9(4) . . ?
F2 P1 F5 179.2(4) . . ?
F1 P1 F6 91.2(3) . . ?
F2 P1 F6 89.9(3) . . ?
F5 P1 F6 90.8(3) . . ?
F1 P1 F4 178.1(4) . . ?
F2 P1 F4 90.5(4) . . ?
F5 P1 F4 89.1(4) . . ?
F6 P1 F4 90.4(3) . . ?
F1 P1 F3 89.3(3) . . ?
F2 P1 F3 89.9(3) . . ?
F5 P1 F3 89.4(3) . . ?
F6 P1 F3 179.5(3) . . ?
F4 P1 F3 89.1(3) . . ?
C8 N1 C4 115.0(7) . . ?
C8 N1 Re1 123.0(5) . . ?
C4 N1 Re1 121.9(5) . . ?
C11 N2 C15 117.1(6) . . ?
C11 N2 Re1 127.5(5) . . ?
C15 N2 Re1 115.2(5) . . ?
C20 N3 C16 117.6(6) . . ?
C20 N3 Re1 126.6(5) . . ?
C16 N3 Re1 115.7(5) . . ?
O5 N4 O4 123.7(7) . . ?
O5 N4 C18 117.2(7) . . ?
O4 N4 C18 119.1(7) . . ?
O1 C1 Re1 176.7(6) . . ?
O2 C2 Re1 179.5(9) . . ?
O3 C3 Re1 175.7(7) . . ?
N1 C4 C5 124.8(8) . . ?
N1 C4 H4 117.6 . . ?
C5 C4 H4 117.6 . . ?
C4 C5 C6 120.0(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 116.2(7) . . ?
C5 C6 C9 121.7(7) . . ?
C7 C6 C9 122.1(7) . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N1 C8 C7 123.6(8) . . ?
N1 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C6 C9 C10 112.0(7) . . ?
C6 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C6 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 122.5(7) . . ?
N2 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 118.9(7) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 118.4(7) . . ?
C13 C14 C19 123.9(7) . . ?
C15 C14 C19 117.7(7) . . ?
N2 C15 C14 122.4(7) . . ?
N2 C15 C16 117.5(6) . . ?
C14 C15 C16 120.1(7) . . ?
C17 C16 N3 121.8(7) . . ?
C17 C16 C15 122.5(7) . . ?
N3 C16 C15 115.7(6) . . ?
C16 C17 C22 118.1(7) . . ?
C16 C17 C18 115.1(6) . . ?
C22 C17 C18 126.7(7) . . ?
C19 C18 C17 123.7(7) . . ?
C19 C18 N4 116.4(7) . . ?
C17 C18 N4 119.9(6) . . ?
C18 C19 C14 120.7(7) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
N3 C20 C21 123.2(7) . . ?
N3 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C22 C21 C20 119.3(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C17 120.0(7) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              24.98
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.590
_refine_diff_density_min   -0.869
_refine_diff_density_rms    0.154