#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:28:23 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710784.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_7710784
loop_
_publ_author_name
'Marvelous, Christian'
'de Azevedo Santos, Lucas'
'Siegler, Maxime A.'
'Fonseca Guerra, Célia'
'Bouwman, Elisabeth'
_publ_section_title
;
 Cleaner and stronger: how 8-quinolinolate facilitates formation of
 Co(III)-thiolate from Co(II)-disulfide complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02106d
_journal_year                    2022
_chemical_formula_moiety
'C50 H51 Ag Co2 N9 O2 S2, 3(F6 Sb), 0.969(C2 H3 N)'
_chemical_formula_sum            'C51.94 H53.91 Ag Co2 F18 N9.97 O2 S2 Sb3'
_chemical_formula_weight         1846.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.171(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7072(5)
_cell_length_b                   27.0793(6)
_cell_length_c                   19.3101(6)
_cell_measurement_reflns_used    20740
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.6020
_cell_measurement_theta_min      2.7040
_cell_volume                     7606.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.055
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             3597
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.373
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1385
_refine_ls_number_reflns         21893
_refine_ls_number_restraints     2501
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1368P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14227
_reflns_number_total             21893
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.9450° 
around [0.00 -0.00 1.00] (reciprocal) or [0.42 -0.00 0.91] (direct)
;
_cod_data_source_file            d2dt02106d2.cif
_cod_data_source_block           2S_mu_Ag_2S_SbF6_3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710784
_shelx_shelxl_version_number     2018/3
_oxdiff_twin_integration_method  simultaneous
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.277
_oxdiff_exptl_absorpt_empirical_full_max 1.926
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Frame scaling
;
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'
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
Co1 Co 0.71044(5) 0.29695(3) 0.46703(5) 0.0232(2) Uani 1 1 d D . . . .
S1 S 0.77593(11) 0.28026(6) 0.59006(10) 0.0289(4) Uani 1 1 d . . . . .
C1 C 0.7480(4) 0.3403(3) 0.6178(4) 0.0322(15) Uani 1 1 d . . . . .
H1A H 0.682516 0.341133 0.611477 0.039 Uiso 1 1 calc R U . . .
H1B H 0.785991 0.346442 0.671102 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7665(5) 0.3795(3) 0.5698(4) 0.0358(17) Uani 1 1 d . . . . .
H2A H 0.744691 0.411896 0.580372 0.043 Uiso 1 1 calc R U . . .
H2B H 0.833520 0.382010 0.582001 0.043 Uiso 1 1 calc R U . . .
N1 N 0.7184(3) 0.3673(2) 0.4886(3) 0.0293(12) Uani 1 1 d D . . . .
C3 C 0.6209(4) 0.3861(3) 0.4573(5) 0.0369(17) Uani 1 1 d D . . . .
H3A H 0.616791 0.417836 0.481146 0.044 Uiso 1 1 calc R U . . .
H3B H 0.601039 0.391539 0.402741 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5608(4) 0.3487(2) 0.4724(4) 0.0293(15) Uani 1 1 d D . . . .
C13 C 0.4785(4) 0.3636(3) 0.4778(4) 0.0351(16) Uani 1 1 d D . . . .
H13 H 0.461184 0.397371 0.473979 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4222(4) 0.3268(3) 0.4891(5) 0.0413(19) Uani 1 1 d D . . . .
H14 H 0.365173 0.335398 0.492287 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4495(4) 0.2786(3) 0.4954(4) 0.0373(17) Uani 1 1 d D . . . .
H15 H 0.411446 0.253584 0.502764 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5346(4) 0.2662(3) 0.4908(4) 0.0321(15) Uani 1 1 d D . . . .
C17 C 0.5638(6) 0.2137(3) 0.5002(6) 0.053(2) Uani 1 1 d D . . . .
H17A H 0.561419 0.200533 0.452181 0.080 Uiso 1 1 calc R U . . .
H17B H 0.522510 0.194561 0.517303 0.080 Uiso 1 1 calc R U . . .
H17C H 0.626813 0.211254 0.537184 0.080 Uiso 1 1 calc R U . . .
N11 N 0.5877(3) 0.3015(2) 0.4778(3) 0.0281(12) Uani 1 1 d D . . . .
C4 C 0.7690(5) 0.3895(3) 0.4444(5) 0.0387(18) Uani 1 1 d D . . . .
H4A H 0.791916 0.422836 0.463579 0.046 Uiso 1 1 calc R U . . .
H4B H 0.728107 0.392390 0.391016 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8477(4) 0.3554(2) 0.4533(4) 0.0258(14) Uani 1 1 d D . . . .
C23 C 0.9325(4) 0.3718(3) 0.4561(4) 0.0319(15) Uani 1 1 d D . . . .
H23 H 0.944686 0.405971 0.453830 0.038 Uiso 1 1 calc R U . . .
C24 C 1.0007(4) 0.3357(3) 0.4625(4) 0.0344(16) Uani 1 1 d D . . . .
H24 H 1.059302 0.345046 0.463259 0.041 Uiso 1 1 calc R U . . .
C25 C 0.9800(4) 0.2872(3) 0.4676(4) 0.0284(14) Uani 1 1 d D . . . .
H25 H 1.024879 0.262606 0.471909 0.034 Uiso 1 1 calc R U . . .
C26 C 0.8956(4) 0.2733(2) 0.4665(4) 0.0275(14) Uani 1 1 d D . . . .
H26 H 0.883130 0.239345 0.470961 0.033 Uiso 1 1 calc R U . . .
N21 N 0.8294(3) 0.3076(2) 0.4590(3) 0.0255(12) Uani 1 1 d D . . . .
N31 N 0.7128(6) 0.2295(3) 0.4347(7) 0.0330(14) Uani 0.577(16) 1 d D U P A 1
C32 C 0.6682(5) 0.2245(5) 0.3576(7) 0.036(2) Uani 0.577(16) 1 d D U P A 1
C33 C 0.6584(6) 0.1786(5) 0.3197(8) 0.039(2) Uani 0.577(16) 1 d D U P A 1
C34 C 0.6937(8) 0.1389(5) 0.3600(9) 0.042(3) Uani 0.577(16) 1 d D U P A 1
H34 H 0.688020 0.107755 0.336029 0.050 Uiso 0.577(16) 1 calc R U P A 1
C35 C 0.7389(8) 0.1422(5) 0.4371(9) 0.037(2) Uani 0.577(16) 1 d D U P A 1
H35 H 0.764267 0.113401 0.465641 0.044 Uiso 0.577(16) 1 calc R U P A 1
C36 C 0.7472(7) 0.1886(5) 0.4731(8) 0.033(2) Uani 0.577(16) 1 d D U P A 1
H36 H 0.778027 0.190492 0.525837 0.040 Uiso 0.577(16) 1 calc R U P A 1
C41 C 0.6335(7) 0.2689(5) 0.3204(7) 0.034(2) Uani 0.577(16) 1 d D U P A 1
C42 C 0.5878(8) 0.2681(6) 0.2432(8) 0.037(3) Uani 0.577(16) 1 d D U P A 1
H42 H 0.563355 0.297390 0.215756 0.044 Uiso 0.577(16) 1 calc R U P A 1
C43 C 0.5790(8) 0.2206(7) 0.2062(8) 0.040(3) Uani 0.577(16) 1 d D U P A 1
H43 H 0.547808 0.219400 0.153472 0.048 Uiso 0.577(16) 1 calc R U P A 1
C44 C 0.6127(8) 0.1780(6) 0.2429(9) 0.043(3) Uani 0.577(16) 1 d D U P A 1
H44 H 0.604978 0.147883 0.216018 0.052 Uiso 0.577(16) 1 calc R U P A 1
O1 O 0.6475(9) 0.3095(5) 0.3621(4) 0.0309(17) Uani 0.577(16) 1 d D U P A 1
N31' N 0.6966(8) 0.2305(4) 0.4282(9) 0.0330(14) Uani 0.423(16) 1 d D U P A 2
C32' C 0.6535(6) 0.2334(6) 0.3506(8) 0.035(3) Uani 0.423(16) 1 d D U P A 2
C33' C 0.6356(8) 0.1899(7) 0.3046(9) 0.041(3) Uani 0.423(16) 1 d D U P A 2
C34' C 0.6619(11) 0.1473(7) 0.3395(12) 0.051(3) Uani 0.423(16) 1 d D U P A 2
H34' H 0.651012 0.117877 0.310631 0.061 Uiso 0.423(16) 1 calc R U P A 2
C35' C 0.7049(11) 0.1439(7) 0.4167(12) 0.052(3) Uani 0.423(16) 1 d D U P A 2
H35' H 0.722678 0.112498 0.439525 0.062 Uiso 0.423(16) 1 calc R U P A 2
C36' C 0.7225(10) 0.1872(6) 0.4621(12) 0.043(3) Uani 0.423(16) 1 d D U P A 2
H36' H 0.751847 0.185132 0.514969 0.051 Uiso 0.423(16) 1 calc R U P A 2
C41' C 0.6292(9) 0.2812(7) 0.3210(10) 0.031(3) Uani 0.423(16) 1 d D U P A 2
C42' C 0.5858(10) 0.2872(8) 0.2435(10) 0.037(3) Uani 0.423(16) 1 d D U P A 2
H42' H 0.568330 0.318777 0.221079 0.044 Uiso 0.423(16) 1 calc R U P A 2
C43' C 0.5693(10) 0.2423(9) 0.2000(11) 0.040(3) Uani 0.423(16) 1 d D U P A 2
H43' H 0.539784 0.245456 0.147241 0.048 Uiso 0.423(16) 1 calc R U P A 2
C44' C 0.5924(10) 0.1958(8) 0.2278(11) 0.041(3) Uani 0.423(16) 1 d D U P A 2
H44' H 0.579228 0.168012 0.195402 0.049 Uiso 0.423(16) 1 calc R U P A 2
O1' O 0.6482(13) 0.3194(6) 0.3665(5) 0.0309(17) Uani 0.423(16) 1 d D U P A 2
Co2 Co 1.13365(6) 0.22759(3) 0.80297(5) 0.0274(2) Uani 1 1 d D . . . .
S2 S 1.10321(11) 0.26136(7) 0.68902(10) 0.0320(4) Uani 1 1 d . . . . .
C5 C 1.1075(5) 0.2021(3) 0.6446(4) 0.0365(16) Uani 1 1 d . . . . .
H5A H 1.077484 0.205177 0.589614 0.044 Uiso 1 1 calc R U . . .
H5B H 1.172173 0.192032 0.657212 0.044 Uiso 1 1 calc R U . . .
C6 C 1.0594(5) 0.1648(3) 0.6719(4) 0.0407(18) Uani 1 1 d D . . . .
H6A H 1.068894 0.131670 0.654484 0.049 Uiso 1 1 calc R U . B 1
H6B H 0.992566 0.171823 0.651500 0.049 Uiso 1 1 calc R U . B 1
N2 N 1.0954(12) 0.1655(7) 0.7566(4) 0.036(3) Uani 0.562(12) 1 d D U P C 1
C7 C 1.0169(11) 0.1499(6) 0.7777(10) 0.041(3) Uani 0.562(12) 1 d D U P C 1
H7A H 0.977578 0.125998 0.740551 0.049 Uiso 0.562(12) 1 calc R U P C 1
H7B H 1.040666 0.133599 0.827271 0.049 Uiso 0.562(12) 1 calc R U P C 1
C52 C 0.9621(10) 0.1944(6) 0.7801(11) 0.037(3) Uani 0.562(12) 1 d D U P C 1
C53 C 0.8675(9) 0.1925(6) 0.7658(9) 0.042(3) Uani 0.562(12) 1 d D U P C 1
H53 H 0.834973 0.162265 0.751778 0.051 Uiso 0.562(12) 1 calc R U P C 1
C54 C 0.8223(9) 0.2346(6) 0.7722(9) 0.039(3) Uani 0.562(12) 1 d D U P C 1
H54 H 0.758683 0.234035 0.763652 0.047 Uiso 0.562(12) 1 calc R U P C 1
C55 C 0.8715(8) 0.2771(6) 0.7911(9) 0.041(3) Uani 0.562(12) 1 d D U P C 1
H55 H 0.841578 0.306715 0.795751 0.049 Uiso 0.562(12) 1 calc R U P C 1
C56 C 0.9652(9) 0.2785(6) 0.8039(10) 0.040(3) Uani 0.562(12) 1 d D U P C 1
C57 C 1.0001(12) 0.3262(6) 0.8218(11) 0.082(5) Uani 0.562(12) 1 d D U P C 1
H57A H 1.046310 0.326672 0.872930 0.123 Uiso 0.562(12) 1 calc R U P C 1
H57B H 0.950021 0.348928 0.818207 0.123 Uiso 0.562(12) 1 calc R U P C 1
H57C H 1.028543 0.336618 0.786887 0.123 Uiso 0.562(12) 1 calc R U P C 1
N51 N 1.0094(10) 0.2375(6) 0.7958(14) 0.038(3) Uani 0.562(12) 1 d D U P C 1
C8 C 1.1770(11) 0.1326(7) 0.7809(12) 0.036(3) Uani 0.562(12) 1 d D U P C 1
H8A H 1.167578 0.105877 0.743750 0.043 Uiso 0.562(12) 1 calc R U P C 1
H8B H 1.184688 0.117216 0.829453 0.043 Uiso 0.562(12) 1 calc R U P C 1
C62 C 1.2630(13) 0.1616(6) 0.789(2) 0.035(3) Uani 0.562(12) 1 d D U P C 1
C63 C 1.3472(10) 0.1453(6) 0.7888(12) 0.039(3) Uani 0.562(12) 1 d D U P C 1
H63 H 1.358689 0.111086 0.785610 0.047 Uiso 0.562(12) 1 calc R U P C 1
C64 C 1.4160(10) 0.1814(6) 0.7937(10) 0.034(3) Uani 0.562(12) 1 d D U P C 1
H64 H 1.471786 0.171005 0.789911 0.041 Uiso 0.562(12) 1 calc R U P C 1
C65 C 1.4037(10) 0.2292(6) 0.8034(11) 0.034(3) Uani 0.562(12) 1 d D U P C 1
H65 H 1.450057 0.252811 0.807288 0.040 Uiso 0.562(12) 1 calc R U P C 1
C66 C 1.3225(11) 0.2432(6) 0.8076(16) 0.031(3) Uani 0.562(12) 1 d D U P C 1
H66 H 1.311925 0.277209 0.813416 0.037 Uiso 0.562(12) 1 calc R U P C 1
N61 N 1.2556(3) 0.2097(2) 0.8037(3) 0.0296(11) Uani 0.562(12) 1 d D U P C 1
N2' N 1.0979(15) 0.1600(9) 0.7564(5) 0.036(3) Uani 0.438(12) 1 d D U P C 2
C7' C 1.1832(13) 0.1296(9) 0.7934(16) 0.037(3) Uani 0.438(12) 1 d D U P C 2
H7'1 H 1.189560 0.120500 0.844728 0.045 Uiso 0.438(12) 1 calc R U P C 2
H7'2 H 1.180224 0.098984 0.764577 0.045 Uiso 0.438(12) 1 calc R U P C 2
C52' C 1.2618(17) 0.1604(7) 0.795(3) 0.035(3) Uani 0.438(12) 1 d D U P C 2
C53' C 1.3308(13) 0.1343(7) 0.7816(16) 0.038(3) Uani 0.438(12) 1 d D U P C 2
H53' H 1.324517 0.100551 0.767022 0.045 Uiso 0.438(12) 1 calc R U P C 2
C54' C 1.4088(13) 0.1615(7) 0.7912(13) 0.032(3) Uani 0.438(12) 1 d D U P C 2
H54' H 1.462907 0.145466 0.791817 0.039 Uiso 0.438(12) 1 calc R U P C 2
C55' C 1.4078(12) 0.2117(7) 0.7997(13) 0.028(3) Uani 0.438(12) 1 d D U P C 2
H55' H 1.458407 0.230754 0.799404 0.033 Uiso 0.438(12) 1 calc R U P C 2
C56' C 1.3337(14) 0.2353(6) 0.809(2) 0.032(3) Uani 0.438(12) 1 d D U P C 2
C57' C 1.3342(10) 0.2886(6) 0.8169(10) 0.038(4) Uani 0.438(12) 1 d D U P C 2
H57D H 1.282450 0.302730 0.775239 0.057 Uiso 0.438(12) 1 calc R U P C 2
H57E H 1.391990 0.301912 0.816515 0.057 Uiso 0.438(12) 1 calc R U P C 2
H57F H 1.328334 0.297047 0.864225 0.057 Uiso 0.438(12) 1 calc R U P C 2
N51' N 1.2556(3) 0.2097(2) 0.8037(3) 0.0296(11) Uani 0.438(12) 1 d D U P C 2
C8' C 1.0333(13) 0.1385(8) 0.7878(13) 0.037(3) Uani 0.438(12) 1 d D U P C 2
H8'1 H 1.066540 0.127910 0.840247 0.044 Uiso 0.438(12) 1 calc R U P C 2
H8'2 H 1.000972 0.109566 0.758085 0.044 Uiso 0.438(12) 1 calc R U P C 2
C62' C 0.9662(12) 0.1791(7) 0.7838(16) 0.040(3) Uani 0.438(12) 1 d D U P C 2
C63' C 0.8746(11) 0.1675(8) 0.7666(13) 0.047(3) Uani 0.438(12) 1 d D U P C 2
H63' H 0.850599 0.135278 0.752503 0.056 Uiso 0.438(12) 1 calc R U P C 2
C64' C 0.8194(12) 0.2078(8) 0.7718(12) 0.046(3) Uani 0.438(12) 1 d D U P C 2
H64' H 0.757184 0.202340 0.765422 0.056 Uiso 0.438(12) 1 calc R U P C 2
C65' C 0.8541(12) 0.2532(8) 0.7853(12) 0.041(3) Uani 0.438(12) 1 d D U P C 2
H65' H 0.815058 0.279814 0.786001 0.049 Uiso 0.438(12) 1 calc R U P C 2
C66' C 0.9440(12) 0.2627(8) 0.7984(14) 0.043(3) Uani 0.438(12) 1 d D U P C 2
H66' H 0.967039 0.295414 0.809120 0.052 Uiso 0.438(12) 1 calc R U P C 2
N61' N 1.0010(13) 0.2253(7) 0.7960(19) 0.035(3) Uani 0.438(12) 1 d D U P C 2
N71 N 1.1857(8) 0.2874(4) 0.8588(10) 0.0337(17) Uani 0.462(18) 1 d D U P C 1
C72 C 1.2182(6) 0.2787(7) 0.9359(9) 0.033(2) Uani 0.462(18) 1 d D U P C 1
C73 C 1.2628(8) 0.3157(7) 0.9898(11) 0.038(3) Uani 0.462(18) 1 d D U P C 1
C74 C 1.2741(11) 0.3605(7) 0.9664(11) 0.045(3) Uani 0.462(18) 1 d D U P C 1
H74 H 1.303661 0.385530 1.001804 0.054 Uiso 0.462(18) 1 calc R U P C 1
C75 C 1.2427(12) 0.3709(7) 0.8897(10) 0.051(3) Uani 0.462(18) 1 d D U P C 1
H75 H 1.250665 0.402761 0.872529 0.062 Uiso 0.462(18) 1 calc R U P C 1
C76 C 1.1984(11) 0.3325(6) 0.8378(11) 0.046(3) Uani 0.462(18) 1 d D U P C 1
H76 H 1.176980 0.339646 0.785848 0.055 Uiso 0.462(18) 1 calc R U P C 1
C81 C 1.2031(11) 0.2302(9) 0.9559(13) 0.030(3) Uani 0.462(18) 1 d D U P C 1
C82 C 1.2326(13) 0.2173(11) 1.0311(14) 0.0300(19) Uani 0.462(18) 1 d D U P C 1
H82 H 1.223981 0.185192 1.047135 0.036 Uiso 0.462(18) 1 calc R U P C 1
C83 C 1.2778(13) 0.2567(9) 1.0833(16) 0.036(3) Uani 0.462(18) 1 d D U P C 1
H83 H 1.298939 0.249058 1.135057 0.043 Uiso 0.462(18) 1 calc R U P C 1
C84 C 1.2923(11) 0.3033(8) 1.0646(13) 0.040(3) Uani 0.462(18) 1 d D U P C 1
H84 H 1.322296 0.326939 1.102197 0.047 Uiso 0.462(18) 1 calc R U P C 1
O2 O 1.1614(13) 0.1992(8) 0.9008(7) 0.0274(18) Uani 0.462(18) 1 d D U P C 1
N71' N 1.1677(7) 0.2882(4) 0.8608(9) 0.0337(17) Uani 0.538(18) 1 d D U P C 2
C72' C 1.2061(6) 0.2778(8) 0.9359(9) 0.034(2) Uani 0.538(18) 1 d . U P C 2
C73' C 1.2416(8) 0.3128(8) 0.9887(12) 0.041(2) Uani 0.538(18) 1 d . U P C 2
C74' C 1.2363(10) 0.3625(7) 0.9602(11) 0.045(3) Uani 0.538(18) 1 d . U P C 2
H74' H 1.259928 0.389217 0.994022 0.054 Uiso 0.538(18) 1 calc R U P C 2
C75' C 1.1964(11) 0.3718(7) 0.8831(10) 0.048(3) Uani 0.538(18) 1 d . U P C 2
H75' H 1.193045 0.404518 0.864607 0.057 Uiso 0.538(18) 1 calc R U P C 2
C76' C 1.1625(10) 0.3331(7) 0.8346(11) 0.044(3) Uani 0.538(18) 1 d . U P C 2
H76' H 1.135291 0.338867 0.782241 0.053 Uiso 0.538(18) 1 calc R U P C 2
C81' C 1.2049(10) 0.2258(9) 0.9534(14) 0.031(2) Uani 0.538(18) 1 d . U P C 2
C82' C 1.2427(11) 0.2136(10) 1.0280(13) 0.0300(19) Uani 0.538(18) 1 d . U P C 2
H82' H 1.242969 0.179902 1.041579 0.036 Uiso 0.538(18) 1 calc R U P C 2
C83' C 1.2802(12) 0.2479(9) 1.0843(15) 0.037(3) Uani 0.538(18) 1 d . U P C 2
H83' H 1.305758 0.237664 1.135019 0.044 Uiso 0.538(18) 1 calc R U P C 2
C84' C 1.2804(11) 0.2947(8) 1.0672(13) 0.041(3) Uani 0.538(18) 1 d . U P C 2
H84' H 1.306212 0.318011 1.106390 0.050 Uiso 0.538(18) 1 calc R U P C 2
O2' O 1.1686(11) 0.1932(7) 0.8974(7) 0.0274(18) Uani 0.538(18) 1 d D U P C 2
Ag1 Ag 0.94372(13) 0.28790(16) 0.63603(7) 0.0359(5) Uani 0.850(13) 1 d . . P D 1
Ag1' Ag 0.9322(6) 0.2716(6) 0.6331(4) 0.0359(5) Uani 0.150(13) 1 d . . P D 2
N91 N 0.9972(5) 0.3767(3) 0.6529(5) 0.066(2) Uani 1 1 d . . . . .
C92 C 1.0273(5) 0.4148(3) 0.6551(5) 0.050(2) Uani 1 1 d . . . . .
C93 C 1.0663(7) 0.4634(4) 0.6549(7) 0.077(3) Uani 1 1 d . . . . .
H93A H 1.133508 0.461128 0.675199 0.115 Uiso 1 1 calc R U . . .
H93B H 1.046763 0.485921 0.685853 0.115 Uiso 1 1 calc R U . . .
H93C H 1.044845 0.476012 0.603575 0.115 Uiso 1 1 calc R U . . .
Sb1 Sb 0.7973(5) 0.5402(3) 0.5036(5) 0.0606(14) Uani 0.499(12) 1 d D U P E 1
F1 F 0.8841(11) 0.4916(6) 0.5088(11) 0.083(6) Uani 0.499(12) 1 d D U P E 1
F2 F 0.8528(11) 0.5855(5) 0.4579(9) 0.086(4) Uani 0.499(12) 1 d D U P E 1
F3 F 0.7156(11) 0.5891(5) 0.5021(11) 0.089(5) Uani 0.499(12) 1 d D U P E 1
F4 F 0.7399(11) 0.4947(4) 0.5414(10) 0.083(4) Uani 0.499(12) 1 d D U P E 1
F5 F 0.7281(9) 0.5181(5) 0.4063(7) 0.077(4) Uani 0.499(12) 1 d D U P E 1
F6 F 0.8767(12) 0.5609(7) 0.5988(8) 0.103(6) Uani 0.499(12) 1 d D U P E 1
Sb1' Sb 0.8043(5) 0.5388(3) 0.5134(5) 0.0569(14) Uani 0.501(12) 1 d D U P E 2
F1' F 0.8805(11) 0.4984(6) 0.4842(10) 0.063(4) Uani 0.501(12) 1 d D U P E 2
F2' F 0.8025(12) 0.5848(6) 0.4402(9) 0.107(5) Uani 0.501(12) 1 d D U P E 2
F3' F 0.7306(9) 0.5802(5) 0.5431(10) 0.079(4) Uani 0.501(12) 1 d D U P E 2
F4' F 0.8072(11) 0.4930(4) 0.5853(9) 0.093(4) Uani 0.501(12) 1 d D U P E 2
F5' F 0.7014(9) 0.5076(6) 0.4421(11) 0.102(5) Uani 0.501(12) 1 d D U P E 2
F6' F 0.9090(8) 0.5687(5) 0.5844(8) 0.066(4) Uani 0.501(12) 1 d D U P E 2
Sb2 Sb 0.56963(6) 0.48424(3) 0.65220(6) 0.0414(3) Uani 0.5721(18) 1 d D U P F 1
F7 F 0.5607(9) 0.4560(4) 0.7359(7) 0.098(4) Uani 0.5721(18) 1 d D U P F 1
F8 F 0.6220(6) 0.4275(3) 0.6351(6) 0.072(3) Uani 0.5721(18) 1 d D U P F 1
F9 F 0.5730(10) 0.5160(5) 0.5703(7) 0.125(5) Uani 0.5721(18) 1 d D U P F 1
F10 F 0.5126(7) 0.5400(3) 0.6727(7) 0.087(4) Uani 0.5721(18) 1 d D U P F 1
F11 F 0.4548(7) 0.4577(5) 0.5935(8) 0.112(4) Uani 0.5721(18) 1 d D U P F 1
F12 F 0.6824(7) 0.5134(4) 0.7103(8) 0.098(4) Uani 0.5721(18) 1 d D U P F 1
Sb2' Sb 0.7557(13) 0.5486(6) 0.8847(9) 0.140(4) Uani 0.097(2) 1 d D U P G 2
F7' F 0.727(4) 0.541(2) 0.7830(14) 0.120(7) Uani 0.097(2) 1 d D U P G 2
F8' F 0.827(4) 0.6037(15) 0.885(3) 0.126(11) Uani 0.097(2) 1 d D U P G 2
F9' F 0.779(4) 0.557(2) 0.9846(14) 0.155(12) Uani 0.097(2) 1 d D U P G 2
F10' F 0.685(4) 0.4941(14) 0.882(3) 0.136(8) Uani 0.097(2) 1 d D U P G 2
F11' F 0.862(3) 0.5093(19) 0.906(4) 0.158(12) Uani 0.097(2) 1 d D U P G 2
F12' F 0.650(3) 0.5889(18) 0.861(3) 0.134(8) Uani 0.097(2) 1 d D U P G 2
Sb2C Sb 0.6784(3) 0.52965(11) 0.8500(2) 0.1151(14) Uani 0.331(2) 1 d D U P H 3
F7C F 0.6765(18) 0.5308(9) 0.7520(9) 0.127(7) Uani 0.331(2) 1 d D U P H 3
F8C F 0.7773(13) 0.5781(6) 0.8739(10) 0.103(5) Uani 0.331(2) 1 d D U P H 3
F9C F 0.6805(18) 0.5317(8) 0.9436(9) 0.134(6) Uani 0.331(2) 1 d D U P H 3
F10C F 0.5945(15) 0.4798(7) 0.8199(15) 0.144(7) Uani 0.331(2) 1 d D U P H 3
F11C F 0.7713(15) 0.4814(7) 0.8753(14) 0.150(7) Uani 0.331(2) 1 d D U P H 3
F12C F 0.5836(15) 0.5765(8) 0.8171(16) 0.165(8) Uani 0.331(2) 1 d D U P H 3
Sb3 Sb 0.8495(4) 0.03896(16) 0.6174(2) 0.1312(11) Uani 0.627(9) 1 d D U P I 1
F13 F 0.8869(9) -0.0241(4) 0.6424(9) 0.141(5) Uani 0.627(9) 1 d D U P I 1
F14 F 0.9720(8) 0.0588(5) 0.6467(9) 0.131(5) Uani 0.627(9) 1 d D U P I 1
F15 F 0.8192(13) 0.1057(5) 0.5991(10) 0.163(6) Uani 0.627(9) 1 d D U P I 1
F16 F 0.7296(9) 0.0211(7) 0.5929(10) 0.171(5) Uani 0.627(9) 1 d D U P I 1
F17 F 0.8477(14) 0.0334(8) 0.5191(8) 0.181(7) Uani 0.627(9) 1 d D U P I 1
F18 F 0.8640(11) 0.0497(5) 0.7198(7) 0.120(4) Uani 0.627(9) 1 d D U P I 1
Sb3' Sb 0.8182(4) 0.05099(18) 0.6335(3) 0.0927(15) Uani 0.373(9) 1 d D U P I 2
F13' F 0.7945(18) -0.0113(6) 0.6557(14) 0.158(7) Uani 0.373(9) 1 d D U P I 2
F14' F 0.9477(10) 0.0422(9) 0.6750(15) 0.141(7) Uani 0.373(9) 1 d D U P I 2
F15' F 0.8508(14) 0.1153(6) 0.6155(12) 0.122(7) Uani 0.373(9) 1 d D U P I 2
F16' F 0.6960(10) 0.0643(10) 0.5925(14) 0.155(8) Uani 0.373(9) 1 d D U P I 2
F17' F 0.812(2) 0.0328(12) 0.5373(11) 0.159(7) Uani 0.373(9) 1 d D U P I 2
F18' F 0.8238(17) 0.0718(9) 0.7285(9) 0.133(8) Uani 0.373(9) 1 d D U P I 2
C1S C 1.0004(13) 0.0686(5) 0.4720(9) 0.132(7) Uani 0.969(19) 1 d . . P . .
H1S1 H 1.019526 0.061637 0.430197 0.198 Uiso 0.969(19) 1 calc R U P . .
H1S2 H 0.943649 0.050586 0.464882 0.198 Uiso 0.969(19) 1 calc R U P . .
H1S3 H 1.048866 0.058183 0.518930 0.198 Uiso 0.969(19) 1 calc R U P . .
C2S C 0.9849(9) 0.1195(4) 0.4748(6) 0.077(4) Uani 0.969(19) 1 d . . P . .
N1S N 0.9725(7) 0.1598(4) 0.4756(7) 0.104(5) Uani 0.969(19) 1 d . . P . .
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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
O1' Co1 N31' 87.9(7) . . ?
O1 Co1 N31 83.7(5) . . ?
O1' Co1 N1 82.7(6) . . ?
O1 Co1 N1 91.1(4) . . ?
N31' Co1 N1 170.3(5) . . ?
N31 Co1 N1 170.6(4) . . ?
O1' Co1 N21 90.6(6) . . ?
O1 Co1 N21 91.0(5) . . ?
N31' Co1 N21 94.5(4) . . ?
N31 Co1 N21 88.8(3) . . ?
N1 Co1 N21 83.4(2) . . ?
O1' Co1 N11 86.7(6) . . ?
O1 Co1 N11 88.1(5) . . ?
N31' Co1 N11 97.2(4) . . ?
N31 Co1 N11 103.1(3) . . ?
N1 Co1 N11 84.5(2) . . ?
N21 Co1 N11 167.9(2) . . ?
O1' Co1 S1 171.9(5) . . ?
O1 Co1 S1 176.4(4) . . ?
N31' Co1 S1 99.4(5) . . ?
N31 Co1 S1 95.4(4) . . ?
N1 Co1 S1 90.23(18) . . ?
N21 Co1 S1 92.49(17) . . ?
N11 Co1 S1 88.73(17) . . ?
C1 S1 Co1 93.8(2) . . ?
C1 S1 Ag1' 109.3(4) . . ?
Co1 S1 Ag1' 113.9(2) . . ?
C1 S1 Ag1 99.4(2) . . ?
Co1 S1 Ag1 111.47(8) . . ?
C2 C1 S1 109.0(5) . . ?
C2 C1 H1A 109.9 . . ?
S1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
S1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 110.4(6) . . ?
N1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 N1 C2 110.0(6) . . ?
C4 N1 C3 108.3(5) . . ?
C2 N1 C3 112.3(5) . . ?
C4 N1 Co1 106.2(4) . . ?
C2 N1 Co1 114.0(4) . . ?
C3 N1 Co1 105.7(4) . . ?
C12 C3 N1 108.5(5) . . ?
C12 C3 H3A 110.0 . . ?
N1 C3 H3A 110.0 . . ?
C12 C3 H3B 110.0 . . ?
N1 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N11 C12 C13 123.0(6) . . ?
N11 C12 C3 117.4(5) . . ?
C13 C12 C3 119.6(6) . . ?
C12 C13 C14 117.6(6) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N11 C16 C15 120.4(6) . . ?
N11 C16 C17 121.1(6) . . ?
C15 C16 C17 118.5(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 N11 C16 119.4(6) . . ?
C12 N11 Co1 109.7(4) . . ?
C16 N11 Co1 130.9(5) . . ?
N1 C4 C22 106.2(5) . . ?
N1 C4 H4A 110.5 . . ?
C22 C4 H4A 110.5 . . ?
N1 C4 H4B 110.5 . . ?
C22 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N21 C22 C23 122.7(5) . . ?
N21 C22 C4 114.2(5) . . ?
C23 C22 C4 123.1(6) . . ?
C22 C23 C24 117.7(6) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C25 C24 C23 118.4(6) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 121.2(6) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
N21 C26 C25 120.7(6) . . ?
N21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C22 N21 C26 119.2(5) . . ?
C22 N21 Co1 113.1(4) . . ?
C26 N21 Co1 127.3(5) . . ?
C36 N31 C32 116.7(9) . . ?
C36 N31 Co1 131.3(9) . . ?
C32 N31 Co1 112.0(8) . . ?
N31 C32 C41 113.9(10) . . ?
N31 C32 C33 123.3(10) . . ?
C41 C32 C33 122.8(10) . . ?
C34 C33 C44 123.7(12) . . ?
C34 C33 C32 118.0(11) . . ?
C44 C33 C32 118.3(12) . . ?
C33 C34 C35 120.7(11) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 119.7(12) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
N31 C36 C35 121.6(12) . . ?
N31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
O1 C41 C42 124.3(12) . . ?
O1 C41 C32 117.1(11) . . ?
C42 C41 C32 118.6(11) . . ?
C41 C42 C43 117.1(13) . . ?
C41 C42 H42 121.4 . . ?
C43 C42 H42 121.4 . . ?
C44 C43 C42 123.6(12) . . ?
C44 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
C43 C44 C33 119.5(12) . . ?
C43 C44 H44 120.2 . . ?
C33 C44 H44 120.2 . . ?
C41 O1 Co1 113.3(8) . . ?
C36' N31' C32' 120.8(12) . . ?
C36' N31' Co1 131.5(12) . . ?
C32' N31' Co1 107.7(9) . . ?
N31' C32' C41' 115.8(12) . . ?
N31' C32' C33' 121.4(13) . . ?
C41' C32' C33' 122.8(13) . . ?
C34' C33' C44' 125.2(15) . . ?
C34' C33' C32' 116.8(14) . . ?
C44' C33' C32' 118.0(15) . . ?
C33' C34' C35' 122.4(16) . . ?
C33' C34' H34' 118.8 . . ?
C35' C34' H34' 118.8 . . ?
C34' C35' C36' 120.6(17) . . ?
C34' C35' H35' 119.7 . . ?
C36' C35' H35' 119.7 . . ?
N31' C36' C35' 118.0(15) . . ?
N31' C36' H36' 121.0 . . ?
C35' C36' H36' 121.0 . . ?
O1' C41' C42' 121.1(14) . . ?
O1' C41' C32' 119.5(13) . . ?
C42' C41' C32' 119.4(14) . . ?
C41' C42' C43' 115.5(16) . . ?
C41' C42' H42' 122.2 . . ?
C43' C42' H42' 122.2 . . ?
C44' C43' C42' 125.8(16) . . ?
C44' C43' H43' 117.1 . . ?
C42' C43' H43' 117.1 . . ?
C43' C44' C33' 118.5(16) . . ?
C43' C44' H44' 120.8 . . ?
C33' C44' H44' 120.8 . . ?
C41' O1' Co1 109.1(11) . . ?
N2 Co2 N51 87.5(7) . . ?
N2 Co2 O2 91.3(8) . . ?
N51 Co2 O2 88.5(9) . . ?
O2' Co2 N71' 86.9(8) . . ?
N2 Co2 N71 173.3(6) . . ?
N51 Co2 N71 97.3(6) . . ?
O2 Co2 N71 84.1(9) . . ?
N2 Co2 N61 85.3(6) . . ?
N51 Co2 N61 172.9(6) . . ?
O2 Co2 N61 92.0(6) . . ?
N71 Co2 N61 89.8(4) . . ?
O2' Co2 N51' 86.9(5) . . ?
N71' Co2 N51' 98.5(3) . . ?
O2' Co2 N2' 85.2(7) . . ?
N71' Co2 N2' 171.7(7) . . ?
N51' Co2 N2' 83.5(7) . . ?
O2' Co2 N61' 88.1(10) . . ?
N71' Co2 N61' 96.7(7) . . ?
N51' Co2 N61' 163.7(6) . . ?
N2' Co2 N61' 80.6(8) . . ?
N2 Co2 S2 89.2(3) . . ?
N51 Co2 S2 92.1(8) . . ?
O2 Co2 S2 179.2(7) . . ?
O2' Co2 S2 173.3(6) . . ?
N71' Co2 S2 97.4(6) . . ?
N71 Co2 S2 95.3(6) . . ?
N61 Co2 S2 87.41(17) . . ?
N51' Co2 S2 87.41(17) . . ?
N2' Co2 S2 90.7(3) . . ?
N61' Co2 S2 96.4(9) . . ?
C5 S2 Co2 94.0(2) . . ?
C5 S2 Ag1 106.0(2) . . ?
Co2 S2 Ag1 109.58(9) . . ?
C5 S2 Ag1' 96.8(4) . . ?
Co2 S2 Ag1' 105.2(2) . . ?
C6 C5 S2 108.6(6) . . ?
C6 C5 H5A 110.0 . . ?
S2 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
S2 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 N2 110.1(9) . . ?
C5 C6 N2' 113.2(10) . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
N2 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 N2 C7 116.4(12) . . ?
C8 N2 C6 105.1(13) . . ?
C7 N2 C6 106.2(12) . . ?
C8 N2 Co2 107.6(11) . . ?
C7 N2 Co2 105.6(11) . . ?
C6 N2 Co2 116.4(10) . . ?
C52 C7 N2 108.9(12) . . ?
C52 C7 H7A 109.9 . . ?
N2 C7 H7A 109.9 . . ?
C52 C7 H7B 109.9 . . ?
N2 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N51 C52 C53 121.6(12) . . ?
N51 C52 C7 115.3(12) . . ?
C53 C52 C7 123.0(13) . . ?
C54 C53 C52 119.8(13) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 117.9(12) . . ?
C55 C54 H54 121.1 . . ?
C53 C54 H54 121.1 . . ?
C54 C55 C56 121.6(13) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
N51 C56 C57 128.3(12) . . ?
N51 C56 C55 120.8(12) . . ?
C57 C56 C55 110.9(13) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 N51 C52 118.1(12) . . ?
C56 N51 Co2 131.2(10) . . ?
C52 N51 Co2 110.6(10) . . ?
N2 C8 C62 110.4(14) . . ?
N2 C8 H8A 109.6 . . ?
C62 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C62 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N61 C62 C63 117.7(13) . . ?
N61 C62 C8 112.1(13) . . ?
C63 C62 C8 130.0(14) . . ?
C62 C63 C64 118.3(13) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
C65 C64 C63 121.8(13) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C64 C65 C66 117.8(14) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 H65 121.1 . . ?
C65 C66 N61 122.0(14) . . ?
C65 C66 H66 119.0 . . ?
N61 C66 H66 119.0 . . ?
C62 N61 C66 121.8(11) . . ?
C62 N61 Co2 113.5(7) . . ?
C66 N61 Co2 124.1(8) . . ?
C8' N2' C7' 102.4(13) . . ?
C8' N2' C6 114.6(16) . . ?
C7' N2' C6 118.7(18) . . ?
C8' N2' Co2 107.0(13) . . ?
C7' N2' Co2 103.6(14) . . ?
C6 N2' Co2 109.4(12) . . ?
C52' C7' N2' 106.8(17) . . ?
C52' C7' H7'1 110.4 . . ?
N2' C7' H7'1 110.4 . . ?
C52' C7' H7'2 110.4 . . ?
N2' C7' H7'2 110.4 . . ?
H7'1 C7' H7'2 108.6 . . ?
N51' C52' C53' 128.2(17) . . ?
N51' C52' C7' 117.5(16) . . ?
C53' C52' C7' 114.1(16) . . ?
C54' C53' C52' 114.5(16) . . ?
C54' C53' H53' 122.7 . . ?
C52' C53' H53' 122.7 . . ?
C55' C54' C53' 119.7(15) . . ?
C55' C54' H54' 120.1 . . ?
C53' C54' H54' 120.1 . . ?
C54' C55' C56' 121.2(15) . . ?
C54' C55' H55' 119.4 . . ?
C56' C55' H55' 119.4 . . ?
N51' C56' C55' 121.4(14) . . ?
N51' C56' C57' 118.4(14) . . ?
C55' C56' C57' 119.9(14) . . ?
C56' C57' H57D 109.5 . . ?
C56' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56' C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C52' N51' C56' 113.7(12) . . ?
C52' N51' Co2 110.9(9) . . ?
C56' N51' Co2 135.4(8) . . ?
N2' C8' C62' 105.4(15) . . ?
N2' C8' H8'1 110.7 . . ?
C62' C8' H8'1 110.7 . . ?
N2' C8' H8'2 110.7 . . ?
C62' C8' H8'2 110.7 . . ?
H8'1 C8' H8'2 108.8 . . ?
N61' C62' C63' 124.5(15) . . ?
N61' C62' C8' 116.0(14) . . ?
C63' C62' C8' 119.4(15) . . ?
C62' C63' C64' 114.6(15) . . ?
C62' C63' H63' 122.7 . . ?
C64' C63' H63' 122.7 . . ?
C65' C64' C63' 120.5(15) . . ?
C65' C64' H64' 119.7 . . ?
C63' C64' H64' 119.7 . . ?
C64' C65' C66' 122.0(16) . . ?
C64' C65' H65' 119.0 . . ?
C66' C65' H65' 119.0 . . ?
C65' C66' N61' 120.1(16) . . ?
C65' C66' H66' 119.9 . . ?
N61' C66' H66' 119.9 . . ?
C62' N61' C66' 117.8(15) . . ?
C62' N61' Co2 112.1(11) . . ?
C66' N61' Co2 130.0(13) . . ?
C76 N71 C72 116.4(13) . . ?
C76 N71 Co2 132.6(13) . . ?
C72 N71 Co2 110.9(11) . . ?
N71 C72 C81 114.6(15) . . ?
N71 C72 C73 122.7(15) . . ?
C81 C72 C73 122.7(16) . . ?
C74 C73 C84 122.9(16) . . ?
C74 C73 C72 119.0(16) . . ?
C84 C73 C72 118.1(16) . . ?
C73 C74 C75 120.2(16) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 C76 118.6(16) . . ?
C74 C75 H75 120.7 . . ?
C76 C75 H75 120.7 . . ?
N71 C76 C75 123.0(16) . . ?
N71 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
O2 C81 C82 123.4(18) . . ?
O2 C81 C72 117.0(18) . . ?
C82 C81 C72 119.6(18) . . ?
C81 C82 C83 115(2) . . ?
C81 C82 H82 122.5 . . ?
C83 C82 H82 122.5 . . ?
C84 C83 C82 126(2) . . ?
C84 C83 H83 117.1 . . ?
C82 C83 H83 117.1 . . ?
C83 C84 C73 118.8(19) . . ?
C83 C84 H84 120.6 . . ?
C73 C84 H84 120.6 . . ?
C81 O2 Co2 113.3(14) . . ?
C76' N71' C72' 122.7(14) . . ?
C76' N71' Co2 126.8(13) . . ?
C72' N71' Co2 110.4(12) . . ?
C73' C72' N71' 123.0(18) . . ?
C73' C72' C81' 123.0(17) . . ?
N71' C72' C81' 114.1(16) . . ?
C72' C73' C74' 114.8(17) . . ?
C72' C73' C84' 115.7(17) . . ?
C74' C73' C84' 129.5(16) . . ?
C75' C74' C73' 120.5(16) . . ?
C75' C74' H74' 119.7 . . ?
C73' C74' H74' 119.7 . . ?
C76' C75' C74' 119.5(16) . . ?
C76' C75' H75' 120.3 . . ?
C74' C75' H75' 120.3 . . ?
N71' C76' C75' 119.6(17) . . ?
N71' C76' H76' 120.2 . . ?
C75' C76' H76' 120.2 . . ?
O2' C81' C82' 124.7(19) . . ?
O2' C81' C72' 119.2(19) . . ?
C82' C81' C72' 116.1(19) . . ?
C81' C82' C83' 123(2) . . ?
C81' C82' H82' 118.3 . . ?
C83' C82' H82' 118.3 . . ?
C84' C83' C82' 120(2) . . ?
C84' C83' H83' 120.2 . . ?
C82' C83' H83' 120.2 . . ?
C83' C84' C73' 122(2) . . ?
C83' C84' H84' 118.8 . . ?
C73' C84' H84' 118.8 . . ?
C81' O2' Co2 109.0(14) . . ?
S2 Ag1 S1 157.5(2) . . ?
S2 Ag1 N91 89.3(2) . . ?
S1 Ag1 N91 112.7(2) . . ?
S1 Ag1' S2 176.1(4) . . ?
C92 N91 Ag1 171.2(9) . . ?
N91 C92 C93 177.7(12) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
F4 Sb1 F3 92.6(7) . . ?
F4 Sb1 F1 87.9(8) . . ?
F3 Sb1 F1 177.6(9) . . ?
F4 Sb1 F6 93.2(8) . . ?
F3 Sb1 F6 90.1(8) . . ?
F1 Sb1 F6 87.4(8) . . ?
F4 Sb1 F5 89.9(7) . . ?
F3 Sb1 F5 94.5(7) . . ?
F1 Sb1 F5 87.9(7) . . ?
F6 Sb1 F5 174.3(8) . . ?
F4 Sb1 F2 176.1(8) . . ?
F3 Sb1 F2 88.1(8) . . ?
F1 Sb1 F2 91.5(8) . . ?
F6 Sb1 F2 90.6(8) . . ?
F5 Sb1 F2 86.3(7) . . ?
F4' Sb1' F3' 90.8(8) . . ?
F4' Sb1' F1' 89.8(7) . . ?
F3' Sb1' F1' 178.5(8) . . ?
F4' Sb1' F2' 179.3(8) . . ?
F3' Sb1' F2' 89.8(8) . . ?
F1' Sb1' F2' 89.5(8) . . ?
F4' Sb1' F5' 91.1(8) . . ?
F3' Sb1' F5' 91.9(7) . . ?
F1' Sb1' F5' 89.3(8) . . ?
F2' Sb1' F5' 89.0(8) . . ?
F4' Sb1' F6' 88.5(7) . . ?
F3' Sb1' F6' 89.4(7) . . ?
F1' Sb1' F6' 89.4(7) . . ?
F2' Sb1' F6' 91.3(7) . . ?
F5' Sb1' F6' 178.7(8) . . ?
F9 Sb2 F8 94.5(6) . . ?
F9 Sb2 F7 175.6(6) . . ?
F8 Sb2 F7 89.8(5) . . ?
F9 Sb2 F10 88.5(6) . . ?
F8 Sb2 F10 176.6(5) . . ?
F7 Sb2 F10 87.1(5) . . ?
F9 Sb2 F11 89.6(6) . . ?
F8 Sb2 F11 88.0(5) . . ?
F7 Sb2 F11 89.8(6) . . ?
F10 Sb2 F11 90.5(5) . . ?
F9 Sb2 F12 89.4(6) . . ?
F8 Sb2 F12 94.3(5) . . ?
F7 Sb2 F12 91.0(6) . . ?
F10 Sb2 F12 87.3(5) . . ?
F11 Sb2 F12 177.6(6) . . ?
F9' Sb2' F10' 90.3(14) . . ?
F9' Sb2' F7' 177.9(17) . . ?
F10' Sb2' F7' 88.6(14) . . ?
F9' Sb2' F8' 91.2(14) . . ?
F10' Sb2' F8' 178.4(16) . . ?
F7' Sb2' F8' 89.8(14) . . ?
F9' Sb2' F11' 91.3(14) . . ?
F10' Sb2' F11' 91.6(14) . . ?
F7' Sb2' F11' 90.6(14) . . ?
F8' Sb2' F11' 88.4(14) . . ?
F9' Sb2' F12' 89.9(14) . . ?
F10' Sb2' F12' 89.4(14) . . ?
F7' Sb2' F12' 88.3(14) . . ?
F8' Sb2' F12' 90.5(14) . . ?
F11' Sb2' F12' 178.4(17) . . ?
F9C Sb2C F10C 94.7(10) . . ?
F9C Sb2C F12C 91.8(10) . . ?
F10C Sb2C F12C 90.4(10) . . ?
F9C Sb2C F11C 92.4(10) . . ?
F10C Sb2C F11C 88.0(10) . . ?
F12C Sb2C F11C 175.5(12) . . ?
F9C Sb2C F7C 177.3(10) . . ?
F10C Sb2C F7C 87.5(10) . . ?
F12C Sb2C F7C 86.4(10) . . ?
F11C Sb2C F7C 89.3(10) . . ?
F9C Sb2C F8C 91.7(9) . . ?
F10C Sb2C F8C 171.6(10) . . ?
F12C Sb2C F8C 94.9(9) . . ?
F11C Sb2C F8C 86.3(9) . . ?
F7C Sb2C F8C 86.3(9) . . ?
F13 Sb3 F16 91.0(7) . . ?
F13 Sb3 F14 89.9(6) . . ?
F16 Sb3 F14 177.1(8) . . ?
F13 Sb3 F15 175.1(7) . . ?
F16 Sb3 F15 92.4(8) . . ?
F14 Sb3 F15 86.5(7) . . ?
F13 Sb3 F17 94.2(8) . . ?
F16 Sb3 F17 95.5(8) . . ?
F14 Sb3 F17 87.2(7) . . ?
F15 Sb3 F17 88.9(8) . . ?
F13 Sb3 F18 88.2(7) . . ?
F16 Sb3 F18 90.9(7) . . ?
F14 Sb3 F18 86.3(6) . . ?
F15 Sb3 F18 88.3(7) . . ?
F17 Sb3 F18 173.1(8) . . ?
F13' Sb3' F16' 90.6(10) . . ?
F13' Sb3' F15' 176.1(10) . . ?
F16' Sb3' F15' 93.0(10) . . ?
F13' Sb3' F17' 92.9(11) . . ?
F16' Sb3' F17' 88.3(10) . . ?
F15' Sb3' F17' 88.7(10) . . ?
F13' Sb3' F18' 89.2(10) . . ?
F16' Sb3' F18' 91.1(10) . . ?
F15' Sb3' F18' 89.2(10) . . ?
F17' Sb3' F18' 177.8(12) . . ?
F13' Sb3' F14' 93.8(10) . . ?
F16' Sb3' F14' 175.6(11) . . ?
F15' Sb3' F14' 82.6(9) . . ?
F17' Sb3' F14' 91.8(11) . . ?
F18' Sb3' F14' 88.7(10) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 178.6(16) . . ?
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
Co1 O1' 1.914(8) . ?
Co1 O1 1.919(7) . ?
Co1 N31' 1.929(9) . ?
Co1 N31 1.934(7) . ?
Co1 N1 1.943(6) . ?
Co1 N21 1.953(5) . ?
Co1 N11 2.020(5) . ?
Co1 S1 2.2500(19) . ?
S1 C1 1.816(7) . ?
S1 Ag1' 2.287(8) . ?
S1 Ag1 2.452(3) . ?
C1 C2 1.509(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.499(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N1 C4 1.495(9) . ?
N1 C3 1.507(8) . ?
C3 C12 1.486(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C12 N11 1.337(8) . ?
C12 C13 1.395(8) . ?
C13 C14 1.402(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(9) . ?
C15 H15 0.9500 . ?
C16 N11 1.354(9) . ?
C16 C17 1.484(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 C22 1.501(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C22 N21 1.340(8) . ?
C22 C23 1.385(8) . ?
C23 C24 1.420(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(8) . ?
C25 H25 0.9500 . ?
C26 N21 1.361(8) . ?
C26 H26 0.9500 . ?
N31 C36 1.330(13) . ?
N31 C32 1.393(12) . ?
C32 C41 1.402(15) . ?
C32 C33 1.420(14) . ?
C33 C34 1.321(17) . ?
C33 C44 1.383(16) . ?
C34 C35 1.390(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.419(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 O1 1.329(13) . ?
C41 C42 1.390(14) . ?
C42 C43 1.452(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.352(18) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
N31' C36' 1.331(16) . ?
N31' C32' 1.394(14) . ?
C32' C41' 1.408(17) . ?
C32' C33' 1.436(16) . ?
C33' C34' 1.322(19) . ?
C33' C44' 1.388(19) . ?
C34' C35' 1.39(2) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.427(17) . ?
C35' H35' 0.9500 . ?
C36' H36' 0.9500 . ?
C41' O1' 1.318(15) . ?
C41' C42' 1.399(16) . ?
C42' C43' 1.45(2) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.36(2) . ?
C43' H43' 0.9500 . ?
C44' H44' 0.9500 . ?
Co2 N2 1.892(18) . ?
Co2 N51 1.923(14) . ?
Co2 O2 1.931(8) . ?
Co2 O2' 1.933(7) . ?
Co2 N71' 1.944(9) . ?
Co2 N71 1.948(9) . ?
Co2 N61 1.970(5) . ?
Co2 N51' 1.970(5) . ?
Co2 N2' 2.02(2) . ?
Co2 N61' 2.037(17) . ?
Co2 S2 2.2612(19) . ?
S2 C5 1.832(8) . ?
S2 Ag1 2.4300(18) . ?
S2 Ag1' 2.504(8) . ?
C5 C6 1.472(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.515(11) . ?
C6 N2' 1.516(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C8 1.485(16) . ?
N2 C7 1.499(16) . ?
C7 C52 1.493(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C52 N51 1.354(16) . ?
C52 C53 1.405(15) . ?
C53 C54 1.372(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.358(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(14) . ?
C55 H55 0.9500 . ?
C56 N51 1.349(15) . ?
C56 C57 1.397(18) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C8 C62 1.520(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C62 N61 1.346(15) . ?
C62 C63 1.396(16) . ?
C63 C64 1.434(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.333(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.362(15) . ?
C65 H65 0.9500 . ?
C66 N61 1.369(14) . ?
C66 H66 0.9500 . ?
N2' C8' 1.485(18) . ?
N2' C7' 1.503(18) . ?
C7' C52' 1.480(18) . ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?
C52' N51' 1.351(17) . ?
C52' C53' 1.400(18) . ?
C53' C54' 1.381(18) . ?
C53' H53' 0.9500 . ?
C54' C55' 1.370(17) . ?
C54' H54' 0.9500 . ?
C55' C56' 1.396(17) . ?
C55' H55' 0.9500 . ?
C56' N51' 1.380(17) . ?
C56' C57' 1.451(18) . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
C8' C62' 1.504(17) . ?
C8' H8'1 0.9900 . ?
C8' H8'2 0.9900 . ?
C62' N61' 1.350(17) . ?
C62' C63' 1.385(17) . ?
C63' C64' 1.420(18) . ?
C63' H63' 0.9500 . ?
C64' C65' 1.329(18) . ?
C64' H64' 0.9500 . ?
C65' C66' 1.362(17) . ?
C65' H65' 0.9500 . ?
C66' N61' 1.364(17) . ?
C66' H66' 0.9500 . ?
N71 C76 1.324(17) . ?
N71 C72 1.399(17) . ?
C72 C81 1.41(2) . ?
C72 C73 1.425(18) . ?
C73 C74 1.33(2) . ?
C73 C84 1.38(2) . ?
C74 C75 1.403(19) . ?
C74 H74 0.9500 . ?
C75 C76 1.429(18) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 O2 1.319(19) . ?
C81 C82 1.39(2) . ?
C82 C83 1.45(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.36(2) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
N71' C76' 1.31(2) . ?
N71' C72' 1.37(2) . ?
C72' C73' 1.35(2) . ?
C72' C81' 1.45(3) . ?
C73' C74' 1.45(3) . ?
C73' C84' 1.49(3) . ?
C74' C75' 1.40(2) . ?
C74' H74' 0.9500 . ?
C75' C76' 1.37(2) . ?
C75' H75' 0.9500 . ?
C76' H76' 0.9500 . ?
C81' O2' 1.34(2) . ?
C81' C82' 1.38(2) . ?
C82' C83' 1.38(3) . ?
C82' H82' 0.9500 . ?
C83' C84' 1.31(3) . ?
C83' H83' 0.9500 . ?
C84' H84' 0.9500 . ?
Ag1 N91 2.527(10) . ?
N91 C92 1.128(11) . ?
C92 C93 1.454(13) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
Sb1 F4 1.834(11) . ?
Sb1 F3 1.836(11) . ?
Sb1 F1 1.872(11) . ?
Sb1 F6 1.876(12) . ?
Sb1 F5 1.879(11) . ?
Sb1 F2 1.904(11) . ?
Sb1' F4' 1.848(12) . ?
Sb1' F3' 1.853(11) . ?
Sb1' F1' 1.858(11) . ?
Sb1' F2' 1.877(13) . ?
Sb1' F5' 1.881(11) . ?
Sb1' F6' 1.883(10) . ?
Sb2 F9 1.819(11) . ?
Sb2 F8 1.831(7) . ?
Sb2 F7 1.840(10) . ?
Sb2 F10 1.873(9) . ?
Sb2 F11 1.874(10) . ?
Sb2 F12 1.877(10) . ?
Sb2' F9' 1.835(16) . ?
Sb2' F10' 1.839(17) . ?
Sb2' F7' 1.854(16) . ?
Sb2' F8' 1.864(16) . ?
Sb2' F11' 1.886(17) . ?
Sb2' F12' 1.891(16) . ?
Sb2C F9C 1.794(14) . ?
Sb2C F10C 1.821(14) . ?
Sb2C F12C 1.875(15) . ?
Sb2C F11C 1.881(15) . ?
Sb2C F7C 1.883(14) . ?
Sb2C F8C 1.951(13) . ?
Sb3 F13 1.812(11) . ?
Sb3 F16 1.825(12) . ?
Sb3 F14 1.867(10) . ?
Sb3 F15 1.869(12) . ?
Sb3 F17 1.893(13) . ?
Sb3 F18 1.926(12) . ?
Sb3' F13' 1.814(14) . ?
Sb3' F16' 1.815(14) . ?
Sb3' F15' 1.884(13) . ?
Sb3' F17' 1.889(15) . ?
Sb3' F18' 1.890(14) . ?
Sb3' F14' 1.898(14) . ?
C1S C2S 1.402(16) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.112(13) . ?
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
Co1 S1 C1 C2 -42.6(4) . . . . ?
Ag1' S1 C1 C2 74.3(5) . . . . ?
Ag1 S1 C1 C2 69.9(5) . . . . ?
S1 C1 C2 N1 52.6(6) . . . . ?
C1 C2 N1 C4 -152.7(5) . . . . ?
C1 C2 N1 C3 86.7(7) . . . . ?
C1 C2 N1 Co1 -33.6(6) . . . . ?
C4 N1 C3 C12 152.8(6) . . . . ?
C2 N1 C3 C12 -85.6(7) . . . . ?
Co1 N1 C3 C12 39.4(7) . . . . ?
N1 C3 C12 N11 -28.1(9) . . . . ?
N1 C3 C12 C13 154.0(6) . . . . ?
N11 C12 C13 C14 -0.3(11) . . . . ?
C3 C12 C13 C14 177.5(7) . . . . ?
C12 C13 C14 C15 0.9(11) . . . . ?
C13 C14 C15 C16 0.3(11) . . . . ?
C14 C15 C16 N11 -2.3(10) . . . . ?
C14 C15 C16 C17 178.2(8) . . . . ?
C13 C12 N11 C16 -1.6(10) . . . . ?
C3 C12 N11 C16 -179.5(6) . . . . ?
C13 C12 N11 Co1 -179.8(6) . . . . ?
C3 C12 N11 Co1 2.3(8) . . . . ?
C15 C16 N11 C12 2.9(10) . . . . ?
C17 C16 N11 C12 -177.6(7) . . . . ?
C15 C16 N11 Co1 -179.3(5) . . . . ?
C17 C16 N11 Co1 0.2(11) . . . . ?
C2 N1 C4 C22 80.6(7) . . . . ?
C3 N1 C4 C22 -156.3(6) . . . . ?
Co1 N1 C4 C22 -43.2(6) . . . . ?
N1 C4 C22 N21 33.7(8) . . . . ?
N1 C4 C22 C23 -145.7(7) . . . . ?
N21 C22 C23 C24 2.5(11) . . . . ?
C4 C22 C23 C24 -178.2(7) . . . . ?
C22 C23 C24 C25 -1.8(11) . . . . ?
C23 C24 C25 C26 0.0(11) . . . . ?
C24 C25 C26 N21 1.1(10) . . . . ?
C23 C22 N21 C26 -1.4(10) . . . . ?
C4 C22 N21 C26 179.3(6) . . . . ?
C23 C22 N21 Co1 172.0(5) . . . . ?
C4 C22 N21 Co1 -7.4(8) . . . . ?
C25 C26 N21 C22 -0.5(10) . . . . ?
C25 C26 N21 Co1 -172.8(5) . . . . ?
C36 N31 C32 C41 180.0(2) . . . . ?
Co1 N31 C32 C41 1.3(6) . . . . ?
C36 N31 C32 C33 0.05(17) . . . . ?
Co1 N31 C32 C33 -178.6(5) . . . . ?
N31 C32 C33 C34 -0.07(17) . . . . ?
C41 C32 C33 C34 -180.0(2) . . . . ?
N31 C32 C33 C44 179.93(16) . . . . ?
C41 C32 C33 C44 0.0(2) . . . . ?
C44 C33 C34 C35 179.9(3) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C32 N31 C36 C35 0.1(4) . . . . ?
Co1 N31 C36 C35 178.5(7) . . . . ?
C34 C35 C36 N31 -0.2(5) . . . . ?
N31 C32 C41 O1 0.5(3) . . . . ?
C33 C32 C41 O1 -179.6(2) . . . . ?
N31 C32 C41 C42 179.9(2) . . . . ?
C33 C32 C41 C42 -0.2(4) . . . . ?
O1 C41 C42 C43 179.6(3) . . . . ?
C32 C41 C42 C43 0.2(5) . . . . ?
C41 C42 C43 C44 -0.1(5) . . . . ?
C42 C43 C44 C33 -0.1(5) . . . . ?
C34 C33 C44 C43 -179.9(3) . . . . ?
C32 C33 C44 C43 0.1(4) . . . . ?
C42 C41 O1 Co1 178.6(6) . . . . ?
C32 C41 O1 Co1 -2.0(6) . . . . ?
C36' N31' C32' C41' 180.0(2) . . . . ?
Co1 N31' C32' C41' -1.8(7) . . . . ?
C36' N31' C32' C33' 0.04(17) . . . . ?
Co1 N31' C32' C33' 178.3(7) . . . . ?
N31' C32' C33' C34' -0.08(16) . . . . ?
C41' C32' C33' C34' 180.0(2) . . . . ?
N31' C32' C33' C44' 179.99(16) . . . . ?
C41' C32' C33' C44' 0.1(2) . . . . ?
C44' C33' C34' C35' 180.0(3) . . . . ?
C32' C33' C34' C35' 0.1(4) . . . . ?
C33' C34' C35' C36' 0.0(5) . . . . ?
C32' N31' C36' C35' 0.0(4) . . . . ?
Co1 N31' C36' C35' -177.7(9) . . . . ?
C34' C35' C36' N31' 0.0(5) . . . . ?
N31' C32' C41' O1' 0.4(4) . . . . ?
C33' C32' C41' O1' -179.7(2) . . . . ?
N31' C32' C41' C42' 179.9(2) . . . . ?
C33' C32' C41' C42' -0.2(4) . . . . ?
O1' C41' C42' C43' 179.7(3) . . . . ?
C32' C41' C42' C43' 0.2(4) . . . . ?
C41' C42' C43' C44' -0.1(5) . . . . ?
C42' C43' C44' C33' 0.1(5) . . . . ?
C34' C33' C44' C43' -179.9(3) . . . . ?
C32' C33' C44' C43' 0.0(4) . . . . ?
C42' C41' O1' Co1 -178.2(8) . . . . ?
C32' C41' O1' Co1 1.3(8) . . . . ?
Co2 S2 C5 C6 42.3(5) . . . . ?
Ag1 S2 C5 C6 -69.4(5) . . . . ?
Ag1' S2 C5 C6 -63.5(5) . . . . ?
S2 C5 C6 N2 -50.9(10) . . . . ?
S2 C5 C6 N2' -56.3(12) . . . . ?
C5 C6 N2 C8 -86.1(12) . . . . ?
C5 C6 N2 C7 150.1(10) . . . . ?
C5 C6 N2 Co2 32.8(14) . . . . ?
N51 Co2 N2 C8 -153.3(12) . . . . ?
O2 Co2 N2 C8 -64.8(11) . . . . ?
N61 Co2 N2 C8 27.1(10) . . . . ?
S2 Co2 N2 C8 114.5(10) . . . . ?
N51 Co2 N2 C7 -28.4(10) . . . . ?
O2 Co2 N2 C7 60.1(10) . . . . ?
N61 Co2 N2 C7 152.0(8) . . . . ?
S2 Co2 N2 C7 -120.6(8) . . . . ?
N51 Co2 N2 C6 89.2(14) . . . . ?
O2 Co2 N2 C6 177.6(12) . . . . ?
N61 Co2 N2 C6 -90.5(11) . . . . ?
S2 Co2 N2 C6 -3.0(11) . . . . ?
C8 N2 C7 C52 155.5(15) . . . . ?
C6 N2 C7 C52 -88.0(16) . . . . ?
Co2 N2 C7 C52 36.2(14) . . . . ?
N2 C7 C52 N51 -27(2) . . . . ?
N2 C7 C52 C53 151.5(16) . . . . ?
N51 C52 C53 C54 -4(3) . . . . ?
C7 C52 C53 C54 177.2(16) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C54 C55 C56 N51 2(3) . . . . ?
C54 C55 C56 C57 179.5(17) . . . . ?
C57 C56 N51 C52 178(2) . . . . ?
C55 C56 N51 C52 -5(3) . . . . ?
C57 C56 N51 Co2 -1(3) . . . . ?
C55 C56 N51 Co2 175.8(17) . . . . ?
C53 C52 N51 C56 6(3) . . . . ?
C7 C52 N51 C56 -175.5(18) . . . . ?
C53 C52 N51 Co2 -174.5(15) . . . . ?
C7 C52 N51 Co2 4(2) . . . . ?
C7 N2 C8 C62 -154.1(17) . . . . ?
C6 N2 C8 C62 89(2) . . . . ?
Co2 N2 C8 C62 -35.9(19) . . . . ?
N2 C8 C62 N61 26(3) . . . . ?
N2 C8 C62 C63 -159(3) . . . . ?
N61 C62 C63 C64 -9(4) . . . . ?
C8 C62 C63 C64 177(2) . . . . ?
C62 C63 C64 C65 5(3) . . . . ?
C63 C64 C65 C66 -1(3) . . . . ?
C64 C65 C66 N61 1(3) . . . . ?
C63 C62 N61 C66 10(4) . . . . ?
C8 C62 N61 C66 -175.1(19) . . . . ?
C63 C62 N61 Co2 -179(2) . . . . ?
C8 C62 N61 Co2 -4(3) . . . . ?
C65 C66 N61 C62 -6(3) . . . . ?
C65 C66 N61 Co2 -175.9(15) . . . . ?
C5 C6 N2' C8' 157.9(13) . . . . ?
C5 C6 N2' C7' -80.8(18) . . . . ?
C5 C6 N2' Co2 37.8(15) . . . . ?
C8' N2' C7' C52' -154(2) . . . . ?
C6 N2' C7' C52' 78(3) . . . . ?
Co2 N2' C7' C52' -43(2) . . . . ?
N2' C7' C52' N51' 34(4) . . . . ?
N2' C7' C52' C53' -142(3) . . . . ?
N51' C52' C53' C54' 12(6) . . . . ?
C7' C52' C53' C54' -173(3) . . . . ?
C52' C53' C54' C55' -11(4) . . . . ?
C53' C54' C55' C56' 9(4) . . . . ?
C54' C55' C56' N51' -5(4) . . . . ?
C54' C55' C56' C57' -179(2) . . . . ?
C53' C52' N51' C56' -9(5) . . . . ?
C7' C52' N51' C56' 177(3) . . . . ?
C53' C52' N51' Co2 169(4) . . . . ?
C7' C52' N51' Co2 -5(4) . . . . ?
C55' C56' N51' C52' 5(4) . . . . ?
C57' C56' N51' C52' 179(3) . . . . ?
C55' C56' N51' Co2 -173.0(15) . . . . ?
C57' C56' N51' Co2 1(4) . . . . ?
C7' N2' C8' C62' 154.3(19) . . . . ?
C6 N2' C8' C62' -76(2) . . . . ?
Co2 N2' C8' C62' 45.7(17) . . . . ?
N2' C8' C62' N61' -36(3) . . . . ?
N2' C8' C62' C63' 143(2) . . . . ?
N61' C62' C63' C64' -8(3) . . . . ?
C8' C62' C63' C64' 174(2) . . . . ?
C62' C63' C64' C65' 6(3) . . . . ?
C63' C64' C65' C66' -3(3) . . . . ?
C64' C65' C66' N61' 2(4) . . . . ?
C63' C62' N61' C66' 6(4) . . . . ?
C8' C62' N61' C66' -175(2) . . . . ?
C63' C62' N61' Co2 -171(2) . . . . ?
C8' C62' N61' Co2 8(3) . . . . ?
C65' C66' N61' C62' -3(4) . . . . ?
C65' C66' N61' Co2 174(2) . . . . ?
C76 N71 C72 C81 179.8(2) . . . . ?
Co2 N71 C72 C81 -2.5(6) . . . . ?
C76 N71 C72 C73 -0.04(17) . . . . ?
Co2 N71 C72 C73 177.6(6) . . . . ?
N71 C72 C73 C74 0.03(17) . . . . ?
C81 C72 C73 C74 -179.8(2) . . . . ?
N71 C72 C73 C84 -179.97(16) . . . . ?
C81 C72 C73 C84 0.2(2) . . . . ?
C84 C73 C74 C75 179.9(3) . . . . ?
C72 C73 C74 C75 -0.1(4) . . . . ?
C73 C74 C75 C76 0.1(5) . . . . ?
C72 N71 C76 C75 0.1(4) . . . . ?
Co2 N71 C76 C75 -177.0(8) . . . . ?
C74 C75 C76 N71 -0.1(5) . . . . ?
N71 C72 C81 O2 0.3(3) . . . . ?
C73 C72 C81 O2 -179.8(2) . . . . ?
N71 C72 C81 C82 180.0(2) . . . . ?
C73 C72 C81 C82 -0.1(4) . . . . ?
O2 C81 C82 C83 179.6(3) . . . . ?
C72 C81 C82 C83 0.0(4) . . . . ?
C81 C82 C83 C84 0.2(5) . . . . ?
C82 C83 C84 C73 -0.2(5) . . . . ?
C74 C73 C84 C83 -180.0(3) . . . . ?
C72 C73 C84 C83 0.0(4) . . . . ?
C82 C81 O2 Co2 -177.6(7) . . . . ?
C72 C81 O2 Co2 2.0(7) . . . . ?
C76' N71' C72' C73' -0.09(19) . . . . ?
Co2 N71' C72' C73' 175.4(5) . . . . ?
C76' N71' C72' C81' 179.8(2) . . . . ?
Co2 N71' C72' C81' -4.7(6) . . . . ?
N71' C72' C73' C74' -0.02(16) . . . . ?
C81' C72' C73' C74' -179.9(2) . . . . ?
N71' C72' C73' C84' -179.95(16) . . . . ?
C81' C72' C73' C84' 0.2(2) . . . . ?
C72' C73' C74' C75' 0.1(4) . . . . ?
C84' C73' C74' C75' 180.0(3) . . . . ?
C73' C74' C75' C76' 0.0(5) . . . . ?
C72' N71' C76' C75' 0.1(4) . . . . ?
Co2 N71' C76' C75' -174.6(6) . . . . ?
C74' C75' C76' N71' -0.1(5) . . . . ?
C73' C72' C81' O2' -179.7(2) . . . . ?
N71' C72' C81' O2' 0.5(4) . . . . ?
C73' C72' C81' C82' -0.2(4) . . . . ?
N71' C72' C81' C82' 180.0(2) . . . . ?
O2' C81' C82' C83' 179.4(4) . . . . ?
C72' C81' C82' C83' -0.1(5) . . . . ?
C81' C82' C83' C84' 0.3(6) . . . . ?
C82' C83' C84' C73' -0.2(5) . . . . ?
C72' C73' C84' C83' 0.0(4) . . . . ?
C74' C73' C84' C83' -179.9(3) . . . . ?
C82' C81' O2' Co2 -175.5(6) . . . . ?
C72' C81' O2' Co2 4.0(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8691 11021 57200 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1309 0 57200 nmt -0.9977 -0.0012 0.0021 -0.0025 -0.9993 -0.0090 0.9372
-0.0001 0.9984
