#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:45:58 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061866
loop_
_publ_author_name
'Dkhar, Lincoln'
'Gupta, Hrishikesh'
'Poluri, Krishna Mohan'
'Gannon, Paige M.'
'Kaminsky, Werner'
'Kollipara, Mohan Rao'
_publ_section_title
;
 Influence of counterions on the formation of supramolecular platinum
 group metal complexes containing pyridyl thioamide derivatives:
 antioxidant and antimicrobial studies
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19241
_journal_page_last               19253
_journal_paper_doi               10.1039/D2NJ03108F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C42 H58 Cl2 N4 Rh2 S2, 2(F6 P)'
_chemical_formula_sum            'C42 H58 Cl2 F12 N4 P2 Rh2 S2'
_chemical_formula_weight         1249.7
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2021-10-28T15:32:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.420(19)
_cell_angle_beta                 99.95(2)
_cell_angle_gamma                102.764(16)
_cell_formula_units_Z            1
_cell_length_a                   7.959(2)
_cell_length_b                   12.268(3)
_cell_length_c                   13.193(4)
_cell_measurement_reflns_used    647
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.89
_cell_measurement_theta_min      2.81
_cell_measurement_wavelength     0.71073
_cell_volume                     1218.5(6)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.099146
_diffrn_orient_matrix_UB_12      -0.026341
_diffrn_orient_matrix_UB_13      -0.062462
_diffrn_orient_matrix_UB_21      0.086608
_diffrn_orient_matrix_UB_22      -0.001823
_diffrn_orient_matrix_UB_23      -0.046426
_diffrn_orient_matrix_UB_31      -0.004096
_diffrn_orient_matrix_UB_32      -0.080663
_diffrn_orient_matrix_UB_33      0.007124
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1368
_diffrn_reflns_av_unetI/netI     0.2052
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4480
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         1.591
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.18
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0096(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0
_reflns_number_gt                1876
_reflns_number_total             4480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03108f2.cif
_cod_data_source_block           shelx_CCDC13
_cod_depositor_comments
'Adding full bibliography for 7061852--7061867.cif.'
_cod_original_cell_volume        1218.6(6)
_cod_database_code               7061866
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.923
_shelx_shelxl_version_number     2014/7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Rh1 Rh 0.25619(12) 0.19555(7) 1.25332(7) 0.0330(3) Uani 1 1 d . . . . .
P1 P -0.1206(4) -0.3273(2) 1.3250(2) 0.0378(8) Uani 1 1 d . . . . .
Cl1 Cl 0.4857(4) 0.1120(2) 1.1989(2) 0.0436(8) Uani 1 1 d . . . . .
S1 S 0.2400(4) 0.3067(2) 1.1119(2) 0.0434(8) Uani 1 1 d . . . . .
F2 F -0.2099(8) -0.4600(5) 1.2975(5) 0.0496(17) Uani 1 1 d . . . . .
F6 F 0.0310(8) -0.3483(6) 1.2678(6) 0.067(2) Uani 1 1 d . . . . .
F5 F -0.2778(9) -0.3067(5) 1.3800(5) 0.0586(19) Uani 1 1 d . . . . .
F1 F -0.0157(9) -0.3423(6) 1.4331(5) 0.062(2) Uani 1 1 d . . . . .
F4 F -0.0348(10) -0.1951(5) 1.3501(6) 0.073(2) Uani 1 1 d . . . . .
F3 F -0.2358(8) -0.3137(5) 1.2172(5) 0.0532(18) Uani 1 1 d . . . . .
N2 N -0.4850(11) -0.2678(6) 0.9966(7) 0.033(2) Uani 1 1 d . . . . .
N1 N 0.0646(12) 0.0540(7) 1.1603(7) 0.033(2) Uani 1 1 d . . . . .
C12 C -0.0406(14) -0.1484(9) 1.1110(8) 0.036(3) Uani 1 1 d . . . . .
H12 H -0.0219 -0.2217 1.1152 0.043 Uiso 1 1 calc R U . . .
C14 C -0.2205(14) -0.0279(9) 1.0519(9) 0.043(3) Uani 1 1 d . . . . .
H14 H -0.3273 -0.0178 1.0141 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2912(14) 0.1711(8) 1.4134(8) 0.035(2) Uani 1 1 d . U . . .
C13 C -0.1952(14) -0.1352(8) 1.0531(8) 0.032(3) Uani 1 1 d . U . . .
C17 C -0.6279(14) -0.3545(8) 0.9203(8) 0.039(3) Uani 1 1 d . U . . .
H17A H -0.5769 -0.3901 0.8653 0.046 Uiso 1 1 calc R U . . .
H17B H -0.7148 -0.3169 0.8863 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1379(14) 0.2950(8) 1.3492(8) 0.033(2) Uani 1 1 d . U . . .
C16 C -0.3215(16) -0.2368(9) 0.9843(8) 0.043(3) Uani 1 1 d . U . . .
C8 C -0.0082(14) 0.3515(9) 1.3150(9) 0.046(3) Uani 1 1 d . U . . .
H8A H -0.1196 0.2936 1.2897 0.068 Uiso 1 1 calc R U . . .
H8B H 0.0192 0.393 1.2588 0.068 Uiso 1 1 calc R U . . .
H8C H -0.0188 0.4046 1.3744 0.068 Uiso 1 1 calc R U . . .
C2 C 0.1198(13) 0.1863(8) 1.3800(8) 0.031(2) Uani 1 1 d . U . . .
C11 C 0.0854(14) -0.0517(8) 1.1624(8) 0.034(3) Uani 1 1 d . . . . .
H11 H 0.1925 -0.0602 1.2012 0.041 Uiso 1 1 calc R U . . .
C20 C -0.6457(12) -0.3059(8) 1.1372(8) 0.031(2) Uani 1 1 d . U . . .
H20A H -0.56 -0.3441 1.1716 0.037 Uiso 1 1 calc R U . . .
H20B H -0.6959 -0.2696 1.1923 0.037 Uiso 1 1 calc R U . . .
C7 C -0.0506(13) 0.1043(8) 1.3792(8) 0.035(3) Uani 1 1 d . U . . .
H7A H -0.0904 0.1242 1.4438 0.052 Uiso 1 1 calc R U . . .
H7B H -0.0336 0.0272 1.3742 0.052 Uiso 1 1 calc R U . . .
H7C H -0.1394 0.1079 1.319 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3315(16) 0.0683(9) 1.4529(9) 0.053(3) Uani 1 1 d . U . . .
H6A H 0.4316 0.0505 1.4263 0.08 Uiso 1 1 calc R U . . .
H6B H 0.2283 0.0037 1.4287 0.08 Uiso 1 1 calc R U . . .
H6C H 0.3607 0.0836 1.5295 0.08 Uiso 1 1 calc R U . . .
C18 C -0.7192(14) -0.4447(8) 0.9731(9) 0.040(3) Uani 1 1 d . U . . .
H18A H -0.6352 -0.4879 1.0003 0.048 Uiso 1 1 calc R U . . .
H18B H -0.8173 -0.4982 0.9214 0.048 Uiso 1 1 calc R U . . .
C15 C -0.0889(15) 0.0646(9) 1.1061(8) 0.038(3) Uani 1 1 d . . . . .
H15 H -0.1073 0.1385 1.1052 0.045 Uiso 1 1 calc R U . . .
C19 C -0.7910(14) -0.3936(8) 1.0627(8) 0.038(3) Uani 1 1 d . U . . .
H19A H -0.8858 -0.3583 1.0349 0.045 Uiso 1 1 calc R U . . .
H19B H -0.8416 -0.4541 1.0997 0.045 Uiso 1 1 calc R U . . .
C21 C -0.5484(15) -0.2140(8) 1.0860(8) 0.041(3) Uani 1 1 d . U . . .
H21A H -0.6283 -0.1674 1.0606 0.049 Uiso 1 1 calc R U . . .
H21B H -0.447 -0.1637 1.1378 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6101(13) 0.2922(10) 1.4414(9) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.6687 0.3628 1.4213 0.077 Uiso 1 1 calc R U . . .
H10B H 0.649 0.2288 1.408 0.077 Uiso 1 1 calc R U . . .
H10C H 0.6406 0.2985 1.5175 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4111(14) 0.2715(9) 1.4061(8) 0.040(3) Uani 1 1 d . . . . .
C4 C 0.3207(14) 0.3501(9) 1.3687(8) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.3949(15) 0.4682(8) 1.3550(9) 0.047(3) Uani 1 1 d . . . . .
H9A H 0.4256 0.5187 1.4229 0.071 Uiso 1 1 calc R U . . .
H9B H 0.3074 0.4925 1.3073 0.071 Uiso 1 1 calc R U . . .
H9C H 0.5008 0.4713 1.3259 0.071 Uiso 1 1 calc R U . . .
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 0 '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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Rh1 C3 110.5(4) . . ?
N1 Rh1 C5 146.6(4) . . ?
C3 Rh1 C5 64.3(4) . . ?
N1 Rh1 C2 91.1(3) . . ?
C3 Rh1 C2 39.1(4) . . ?
C5 Rh1 C2 63.8(4) . . ?
N1 Rh1 C1 108.5(4) . . ?
C3 Rh1 C1 65.3(4) . . ?
C5 Rh1 C1 38.2(4) . . ?
C2 Rh1 C1 38.6(4) . . ?
N1 Rh1 C4 149.3(4) . . ?
C3 Rh1 C4 38.7(4) . . ?
C5 Rh1 C4 38.2(4) . . ?
C2 Rh1 C4 64.8(4) . . ?
C1 Rh1 C4 64.8(4) . . ?
N1 Rh1 Cl1 88.8(2) . . ?
C3 Rh1 Cl1 158.2(3) . . ?
C5 Rh1 Cl1 94.1(3) . . ?
C2 Rh1 Cl1 135.0(3) . . ?
C1 Rh1 Cl1 99.8(3) . . ?
C4 Rh1 Cl1 121.5(3) . . ?
N1 Rh1 S1 92.1(2) . . ?
C3 Rh1 S1 95.1(3) . . ?
C5 Rh1 S1 120.7(3) . . ?
C2 Rh1 S1 130.9(3) . . ?
C1 Rh1 S1 155.2(3) . . ?
C4 Rh1 S1 90.4(3) . . ?
Cl1 Rh1 S1 94.00(11) . . ?
F1 P1 F6 91.9(4) . . ?
F1 P1 F4 90.8(4) . . ?
F6 P1 F4 91.1(4) . . ?
F1 P1 F2 90.5(4) . . ?
F6 P1 F2 89.1(4) . . ?
F4 P1 F2 178.7(4) . . ?
F1 P1 F5 89.5(4) . . ?
F6 P1 F5 178.5(4) . . ?
F4 P1 F5 89.3(4) . . ?
F2 P1 F5 90.5(3) . . ?
F1 P1 F3 177.2(4) . . ?
F6 P1 F3 90.6(4) . . ?
F4 P1 F3 90.3(4) . . ?
F2 P1 F3 88.5(4) . . ?
F5 P1 F3 87.9(4) . . ?
C16 S1 Rh1 104.9(4) 2_557 . ?
C16 N2 C17 124.0(9) . . ?
C16 N2 C21 122.8(9) . . ?
C17 N2 C21 113.1(8) . . ?
C11 N1 C15 117.6(9) . . ?
C11 N1 Rh1 120.3(8) . . ?
C15 N1 Rh1 121.8(7) . . ?
C11 C12 C13 117.9(10) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C13 C14 C15 119.2(11) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C5 C1 C2 106.8(9) . . ?
C5 C1 C6 127.9(11) . . ?
C2 C1 C6 125.3(10) . . ?
C5 C1 Rh1 70.7(6) . . ?
C2 C1 Rh1 70.6(6) . . ?
C6 C1 Rh1 125.8(7) . . ?
C14 C13 C12 119.5(10) . . ?
C14 C13 C16 121.4(11) . . ?
C12 C13 C16 118.8(10) . . ?
N2 C17 C18 111.3(9) . . ?
N2 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108 . . ?
C4 C3 C2 108.4(10) . . ?
C4 C3 C8 124.0(9) . . ?
C2 C3 C8 127.1(10) . . ?
C4 C3 Rh1 72.7(6) . . ?
C2 C3 Rh1 71.4(5) . . ?
C8 C3 Rh1 127.8(7) . . ?
N2 C16 C13 120.5(9) . . ?
N2 C16 S1 123.5(8) . 2_557 ?
C13 C16 S1 115.9(8) . 2_557 ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 C3 108.0(9) . . ?
C1 C2 C7 126.3(9) . . ?
C3 C2 C7 125.6(10) . . ?
C1 C2 Rh1 70.9(6) . . ?
C3 C2 Rh1 69.4(5) . . ?
C7 C2 Rh1 126.3(7) . . ?
N1 C11 C12 123.5(11) . . ?
N1 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C19 C20 C21 113.9(9) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C18 C19 111.5(9) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108 . . ?
N1 C15 C14 122.3(10) . . ?
N1 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C20 C19 C18 109.7(8) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N2 C21 C20 109.6(8) . . ?
N2 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
N2 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C5 C4 110.6(10) . . ?
C1 C5 C10 123.2(11) . . ?
C4 C5 C10 126.0(10) . . ?
C1 C5 Rh1 71.1(6) . . ?
C4 C5 Rh1 72.0(6) . . ?
C10 C5 Rh1 126.8(7) . . ?
C5 C4 C3 106.1(10) . . ?
C5 C4 C9 128.6(10) . . ?
C3 C4 C9 125.3(10) . . ?
C5 C4 Rh1 69.8(6) . . ?
C3 C4 Rh1 68.6(5) . . ?
C9 C4 Rh1 127.9(7) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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
Rh1 N1 2.117(8) . ?
Rh1 C3 2.120(9) . ?
Rh1 C5 2.145(11) . ?
Rh1 C2 2.146(9) . ?
Rh1 C1 2.150(11) . ?
Rh1 C4 2.174(10) . ?
Rh1 Cl1 2.448(3) . ?
Rh1 S1 2.451(3) . ?
P1 F1 1.578(7) . ?
P1 F6 1.579(6) . ?
P1 F4 1.581(7) . ?
P1 F2 1.592(6) . ?
P1 F5 1.601(7) . ?
P1 F3 1.603(7) . ?
S1 C16 1.736(11) 2_557 ?
N2 C16 1.316(13) . ?
N2 C17 1.494(12) . ?
N2 C21 1.496(12) . ?
N1 C11 1.346(12) . ?
N1 C15 1.347(13) . ?
C12 C11 1.380(14) . ?
C12 C13 1.386(14) . ?
C12 H12 0.95 . ?
C14 C13 1.376(14) . ?
C14 C15 1.380(14) . ?
C14 H14 0.95 . ?
C1 C5 1.406(14) . ?
C1 C2 1.419(14) . ?
C1 C6 1.502(14) . ?
C13 C16 1.492(14) . ?
C17 C18 1.503(13) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C3 C4 1.425(14) . ?
C3 C2 1.429(13) . ?
C3 C8 1.514(14) . ?
C16 S1 1.736(11) 2_557 ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C2 C7 1.497(13) . ?
C11 H11 0.95 . ?
C20 C19 1.499(13) . ?
C20 C21 1.522(13) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C18 C19 1.522(13) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C15 H15 0.95 . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C10 C5 1.526(14) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C5 C4 1.413(15) . ?
C4 C9 1.485(14) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
