#------------------------------------------------------------------------------
#$Date: 2022-05-14 01:57:29 +0300 (Sat, 14 May 2022) $
#$Revision: 275422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710261.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_7710261
loop_
_publ_author_name
'Marvelous, Christian'
'de Azevedo Santos, Lucas'
'Siegler, Maxime A.'
'Fonseca Guerra, Célia'
'Bouwman, Elisabeth'
_publ_section_title
;
 Probing the redox-conversion of Co(ii)-disulfide to Co(iii)-thiolate
 complexes: the effect of ligand-field strength
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00356B
_journal_year                    2022
_chemical_formula_moiety
'C26 H24 Co N5 O2 S, 2(F6 Sb), 0.566(C4 H10 O), 1.434(C2 H3 N)'
_chemical_formula_sum            'C31.13 H33.96 Co F12 N6.43 O2.57 S Sb2'
_chemical_formula_weight         1101.82
_chemical_name_systematic        '[Co(L1SO2)(phen)](SbF6)2'
_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
;
2021-07-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.059(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5627(5)
_cell_length_b                   13.6523(4)
_cell_length_c                   14.0315(4)
_cell_measurement_reflns_used    16486
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.1520
_cell_measurement_theta_min      2.6110
_cell_volume                     4023.8(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0492
_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       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50549
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.108
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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_crystal_colour            orange
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             2157
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         7091
_refine_ls_number_restraints     404
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0393
_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)+(0.0417P)²+11.8642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5615
_reflns_number_total             7091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00356b2.cif
_cod_data_source_block           Co_L1SO2_phen_SbF6_2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710261
_shelx_shelxl_version_number     2018/3
_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 0.676
_oxdiff_exptl_absorpt_empirical_full_max 1.421
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- 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 0.77446(3) 0.40256(5) 0.60769(4) 0.02639(15) Uani 1 1 d . . . . .
S1 S 0.81618(6) 0.37584(11) 0.76256(8) 0.0420(3) Uani 1 1 d . . . . .
C1 C 0.8969(2) 0.3492(5) 0.7576(4) 0.0488(15) Uani 1 1 d . . . . .
H1A H 0.920533 0.409993 0.751023 0.059 Uiso 1 1 calc R U . . .
H1B H 0.919203 0.313681 0.816974 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8903(2) 0.2864(4) 0.6689(3) 0.0429(13) Uani 1 1 d . . . . .
H2A H 0.869395 0.223923 0.678970 0.051 Uiso 1 1 calc R U . . .
H2B H 0.932946 0.271313 0.657623 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8899(2) 0.4158(4) 0.5458(3) 0.0347(11) Uani 1 1 d . . . . .
H3A H 0.880638 0.415261 0.473435 0.042 Uiso 1 1 calc R U . . .
H3B H 0.935636 0.401135 0.570455 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8268(2) 0.2608(4) 0.5072(3) 0.0341(11) Uani 1 1 d . . . . .
H4A H 0.860198 0.210702 0.508292 0.041 Uiso 1 1 calc R U . . .
H4B H 0.815094 0.289314 0.440687 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8755(2) 0.5155(4) 0.5807(3) 0.0373(12) Uani 1 1 d . . . . .
C13 C 0.9131(3) 0.5963(4) 0.5769(4) 0.0502(15) Uani 1 1 d . . . . .
H13 H 0.949964 0.591094 0.550892 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8964(3) 0.6849(5) 0.6113(5) 0.071(2) Uani 1 1 d . . . . .
H14 H 0.922001 0.741197 0.609521 0.085 Uiso 1 1 calc R U . . .
C15 C 0.8421(3) 0.6918(5) 0.6487(5) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.829665 0.752509 0.671723 0.091 Uiso 1 1 calc R U . . .
C16 C 0.8070(3) 0.6082(4) 0.6513(4) 0.0571(17) Uani 1 1 d . . . . .
H16 H 0.770291 0.611798 0.678019 0.068 Uiso 1 1 calc R U . . .
C22 C 0.7696(2) 0.2151(3) 0.5333(3) 0.0307(10) Uani 1 1 d . . . . .
C23 C 0.7498(2) 0.1203(4) 0.5080(3) 0.0404(12) Uani 1 1 d . . . . .
H23 H 0.773781 0.079353 0.475009 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6948(3) 0.0859(4) 0.5313(4) 0.0454(13) Uani 1 1 d . . . . .
H24 H 0.679947 0.021451 0.513410 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6619(2) 0.1464(4) 0.5808(4) 0.0419(12) Uani 1 1 d . . . . .
H25 H 0.624030 0.124029 0.597519 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6843(2) 0.2399(4) 0.6062(3) 0.0323(10) Uani 1 1 d . . . . .
H26 H 0.661978 0.280828 0.641840 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6752(2) 0.4924(4) 0.4661(4) 0.0364(11) Uani 1 1 d . . . . .
C33 C 0.6365(3) 0.5338(4) 0.3818(4) 0.0518(14) Uani 1 1 d . . . . .
C34 C 0.6586(3) 0.5313(5) 0.2962(4) 0.0629(18) Uani 1 1 d . . . . .
H34 H 0.633645 0.558572 0.237707 0.076 Uiso 1 1 calc R U . . .
C35 C 0.7155(3) 0.4903(5) 0.2962(4) 0.0536(15) Uani 1 1 d . . . . .
H35 H 0.731505 0.490217 0.238457 0.064 Uiso 1 1 calc R U . . .
C36 C 0.7507(2) 0.4478(4) 0.3825(3) 0.0447(13) Uani 1 1 d . . . . .
H36 H 0.790050 0.417456 0.380891 0.054 Uiso 1 1 calc R U . . .
C42 C 0.6564(2) 0.4972(4) 0.5564(4) 0.0358(11) Uani 1 1 d . . . . .
C43 C 0.5977(3) 0.5409(4) 0.5620(5) 0.0505(14) Uani 1 1 d . . . . .
C44 C 0.5824(3) 0.5447(4) 0.6535(5) 0.0561(16) Uani 1 1 d . . . . .
H44 H 0.543584 0.573931 0.659873 0.067 Uiso 1 1 calc R U . . .
C45 C 0.6228(3) 0.5069(4) 0.7330(4) 0.0484(14) Uani 1 1 d . . . . .
H45 H 0.612826 0.509690 0.795509 0.058 Uiso 1 1 calc R U . . .
C46 C 0.6792(2) 0.4639(4) 0.7218(4) 0.0414(12) Uani 1 1 d . . . . .
H46 H 0.706566 0.435711 0.777754 0.050 Uiso 1 1 calc R U . . .
C51 C 0.5766(3) 0.5763(5) 0.3893(5) 0.072(2) Uani 1 1 d . . . . .
H51 H 0.549387 0.603357 0.332593 0.087 Uiso 1 1 calc R U . . .
C52 C 0.5584(3) 0.5785(5) 0.4742(5) 0.0692(19) Uani 1 1 d . . . . .
H52 H 0.518234 0.605862 0.476115 0.083 Uiso 1 1 calc R U . . .
N1 N 0.85098(17) 0.3390(3) 0.5806(2) 0.0297(8) Uani 1 1 d . . . . .
N11 N 0.82253(19) 0.5220(3) 0.6176(3) 0.0362(9) Uani 1 1 d . . . . .
N21 N 0.73707(17) 0.2742(3) 0.5815(2) 0.0273(8) Uani 1 1 d . . . . .
N31 N 0.73199(17) 0.4476(3) 0.4661(3) 0.0322(9) Uani 1 1 d . . . . .
N41 N 0.69700(18) 0.4601(3) 0.6364(3) 0.0340(9) Uani 1 1 d . . . . .
O1 O 0.81879(18) 0.4630(3) 0.8236(2) 0.0566(11) Uani 1 1 d . . . . .
O2 O 0.78851(17) 0.2883(3) 0.7954(2) 0.0491(10) Uani 1 1 d . . . . .
Sb1 Sb 0.55885(2) 0.25711(3) 0.31210(3) 0.04095(12) Uani 1 1 d D . . . .
F1 F 0.55749(14) 0.1991(2) 0.1901(2) 0.0492(8) Uani 1 1 d D . . . .
F2 F 0.54784(16) 0.3798(2) 0.2512(2) 0.0614(9) Uani 1 1 d D . . . .
F3 F 0.56002(16) 0.3174(3) 0.4325(2) 0.0615(9) Uani 1 1 d D . . . .
F4 F 0.56682(17) 0.1333(2) 0.3714(2) 0.0601(9) Uani 1 1 d D . . . .
F5 F 0.47027(14) 0.2441(3) 0.2900(3) 0.0692(11) Uani 1 1 d D . . . .
F6 F 0.64710(13) 0.2682(2) 0.3352(2) 0.0525(8) Uani 1 1 d D . . . .
Sb2 Sb 0.91036(11) 0.53464(18) 0.25522(17) 0.0401(3) Uani 0.697(7) 1 d D U P A 1
F7 F 0.8613(4) 0.4240(5) 0.2650(7) 0.078(3) Uani 0.697(7) 1 d D U P A 1
F8 F 0.8696(3) 0.5605(5) 0.1290(4) 0.0825(19) Uani 0.697(7) 1 d D U P A 1
F9 F 0.9637(2) 0.6422(4) 0.2578(5) 0.0656(17) Uani 0.697(7) 1 d D U P A 1
F10 F 0.9536(4) 0.5096(6) 0.3871(5) 0.074(2) Uani 0.697(7) 1 d D U P A 1
F11 F 0.8531(2) 0.6127(4) 0.3021(5) 0.0546(15) Uani 0.697(7) 1 d D U P A 1
F12 F 0.9696(4) 0.4565(6) 0.2123(6) 0.071(2) Uani 0.697(7) 1 d D U P A 1
Sb2' Sb 0.9164(2) 0.5074(4) 0.2441(4) 0.0405(8) Uani 0.303(7) 1 d D U P A 2
F7' F 0.8802(8) 0.4065(11) 0.3011(12) 0.062(4) Uani 0.303(7) 1 d D U P A 2
F8' F 0.8751(6) 0.4645(11) 0.1198(7) 0.080(4) Uani 0.303(7) 1 d D U P A 2
F9' F 0.9543(6) 0.6091(9) 0.1900(12) 0.071(3) Uani 0.303(7) 1 d D U P A 2
F10' F 0.9593(8) 0.5461(12) 0.3706(10) 0.064(4) Uani 0.303(7) 1 d D U P A 2
F11' F 0.8475(6) 0.5894(11) 0.2503(12) 0.072(4) Uani 0.303(7) 1 d D U P A 2
F12' F 0.9844(7) 0.4257(12) 0.2362(12) 0.060(4) Uani 0.303(7) 1 d D U P A 2
C1S C 0.2511(6) 0.3225(10) 0.0820(10) 0.069(3) Uani 0.566(3) 1 d D U P B 1
H1S1 H 0.249992 0.317165 0.151279 0.103 Uiso 0.566(3) 1 calc R U P B 1
H1S2 H 0.217225 0.281933 0.042809 0.103 Uiso 0.566(3) 1 calc R U P B 1
H1S3 H 0.244661 0.390915 0.061136 0.103 Uiso 0.566(3) 1 calc R U P B 1
C2S C 0.3113(7) 0.2895(10) 0.0687(11) 0.090(3) Uani 0.566(3) 1 d D U P B 1
H2S1 H 0.334452 0.259191 0.130670 0.108 Uiso 0.566(3) 1 calc R U P B 1
H2S2 H 0.303641 0.237473 0.018269 0.108 Uiso 0.566(3) 1 calc R U P B 1
O1S O 0.3502(3) 0.3588(5) 0.0418(5) 0.0581(18) Uani 0.566(3) 1 d D U P B 1
C3S C 0.4133(7) 0.3334(10) 0.0308(12) 0.077(3) Uani 0.566(3) 1 d D U P B 1
H3S1 H 0.436559 0.302159 0.092220 0.093 Uiso 0.566(3) 1 calc R U P B 1
H3S2 H 0.409128 0.283943 -0.021883 0.093 Uiso 0.566(3) 1 calc R U P B 1
C4S C 0.4501(6) 0.4110(10) 0.0092(10) 0.060(3) Uani 0.566(3) 1 d D U P B 1
H4S1 H 0.432204 0.434318 -0.057423 0.091 Uiso 0.566(3) 1 calc R U P B 1
H4S2 H 0.493870 0.388579 0.014045 0.091 Uiso 0.566(3) 1 calc R U P B 1
H4S3 H 0.449979 0.464479 0.055702 0.091 Uiso 0.566(3) 1 calc R U P B 1
C1S' C 0.4518(14) 0.359(2) 0.017(2) 0.062(5) Uani 0.274(3) 1 d D U P C 2
H1S4 H 0.452328 0.422391 0.050079 0.093 Uiso 0.274(3) 1 calc R U P C 2
H1S5 H 0.465922 0.307691 0.066610 0.093 Uiso 0.274(3) 1 calc R U P C 2
H1S6 H 0.480417 0.360855 -0.027661 0.093 Uiso 0.274(3) 1 calc R U P C 2
C2S' C 0.3876(12) 0.3373(17) -0.0367(18) 0.056(3) Uani 0.274(3) 1 d D U P C 2
N1S' N 0.3402(11) 0.3100(17) -0.0825(18) 0.084(5) Uani 0.274(3) 1 d D U P C 2
C1SC C 0.255(2) 0.234(4) -0.375(4) 0.091(11) Uani 0.160(3) 1 d D U P D 3
H1SX H 0.252506 0.167364 -0.401554 0.136 Uiso 0.160(3) 1 calc R U P D 3
H1SY H 0.211345 0.259161 -0.380719 0.136 Uiso 0.160(3) 1 calc R U P D 3
H1SZ H 0.277766 0.276365 -0.410958 0.136 Uiso 0.160(3) 1 calc R U P D 3
C2SC C 0.287(2) 0.232(3) -0.272(4) 0.084(10) Uani 0.160(3) 1 d D U P D 3
N1SC N 0.3118(18) 0.248(3) -0.191(3) 0.083(8) Uani 0.160(3) 1 d D U P D 3
C5S C 0.9409(7) 0.9318(15) 0.4404(12) 0.069(4) Uani 0.450(15) 1 d D U P E 1
H5S1 H 0.907213 0.931543 0.477025 0.103 Uiso 0.450(15) 1 calc R U P E 1
H5S2 H 0.921885 0.924883 0.370389 0.103 Uiso 0.450(15) 1 calc R U P E 1
H5S3 H 0.964398 0.993757 0.451989 0.103 Uiso 0.450(15) 1 calc R U P E 1
C6S C 0.9844(9) 0.8504(15) 0.4729(16) 0.052(4) Uani 0.450(15) 1 d D U P E 1
N2S N 1.018(2) 0.788(4) 0.497(4) 0.050(3) Uani 0.450(15) 1 d D U P E 1
C5S' C 0.9207(6) 0.8535(13) 0.3963(10) 0.075(4) Uani 0.550(15) 1 d D U P E 2
H5S4 H 0.931435 0.878443 0.336542 0.112 Uiso 0.550(15) 1 calc R U P E 2
H5S5 H 0.905574 0.907468 0.431060 0.112 Uiso 0.550(15) 1 calc R U P E 2
H5S6 H 0.887237 0.803787 0.379109 0.112 Uiso 0.550(15) 1 calc R U P E 2
C6S' C 0.9772(7) 0.8097(13) 0.4591(13) 0.050(3) Uani 0.550(15) 1 d D U P E 2
N2S' N 1.0196(19) 0.776(4) 0.508(3) 0.050(3) Uani 0.550(15) 1 d D U P E 2
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'
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'
O O 0.0106 0.0060 '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
N11 Co1 N21 168.71(16) . . ?
N11 Co1 N41 96.60(17) . . ?
N21 Co1 N41 93.68(16) . . ?
N11 Co1 N1 85.80(16) . . ?
N21 Co1 N1 84.00(16) . . ?
N41 Co1 N1 177.42(16) . . ?
N11 Co1 N31 86.12(16) . . ?
N21 Co1 N31 90.66(15) . . ?
N41 Co1 N31 82.36(16) . . ?
N1 Co1 N31 98.77(15) . . ?
N11 Co1 S1 88.59(13) . . ?
N21 Co1 S1 95.64(11) . . ?
N41 Co1 S1 92.32(12) . . ?
N1 Co1 S1 86.78(11) . . ?
N31 Co1 S1 172.01(12) . . ?
O2 S1 O1 116.6(2) . . ?
O2 S1 C1 108.4(3) . . ?
O1 S1 C1 106.2(3) . . ?
O2 S1 Co1 110.20(15) . . ?
O1 S1 Co1 113.56(19) . . ?
C1 S1 Co1 100.36(16) . . ?
C2 C1 S1 103.8(3) . . ?
C2 C1 H1A 111.0 . . ?
S1 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
S1 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C1 C2 N1 109.9(4) . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
N1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C12 111.0(4) . . ?
N1 C3 H3A 109.4 . . ?
C12 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C12 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 C22 107.8(3) . . ?
N1 C4 H4A 110.1 . . ?
C22 C4 H4A 110.1 . . ?
N1 C4 H4B 110.1 . . ?
C22 C4 H4B 110.1 . . ?
H4A C4 H4B 108.5 . . ?
N11 C12 C13 121.0(5) . . ?
N11 C12 C3 115.9(4) . . ?
C13 C12 C3 123.1(4) . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 118.1(6) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
N11 C16 C15 122.4(5) . . ?
N11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N21 C22 C23 121.7(4) . . ?
N21 C22 C4 115.1(4) . . ?
C23 C22 C4 123.3(4) . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 118.9(5) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N21 C26 C25 121.4(5) . . ?
N21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
N31 C32 C33 122.8(5) . . ?
N31 C32 C42 117.2(4) . . ?
C33 C32 C42 120.0(5) . . ?
C34 C33 C32 117.7(5) . . ?
C34 C33 C51 124.1(6) . . ?
C32 C33 C51 118.2(6) . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.1(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N31 C36 C35 123.6(5) . . ?
N31 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
N41 C42 C32 117.5(4) . . ?
N41 C42 C43 121.9(5) . . ?
C32 C42 C43 120.6(5) . . ?
C44 C43 C42 117.8(5) . . ?
C44 C43 C52 124.3(6) . . ?
C42 C43 C52 117.9(5) . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.0(5) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
N41 C46 C45 123.5(5) . . ?
N41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C52 C51 C33 121.5(6) . . ?
C52 C51 H51 119.3 . . ?
C33 C51 H51 119.3 . . ?
C51 C52 C43 121.8(6) . . ?
C51 C52 H52 119.1 . . ?
C43 C52 H52 119.1 . . ?
C3 N1 C4 114.3(3) . . ?
C3 N1 C2 110.4(4) . . ?
C4 N1 C2 105.6(4) . . ?
C3 N1 Co1 108.0(3) . . ?
C4 N1 Co1 105.7(3) . . ?
C2 N1 Co1 112.8(3) . . ?
C16 N11 C12 119.4(4) . . ?
C16 N11 Co1 126.7(3) . . ?
C12 N11 Co1 113.7(3) . . ?
C26 N21 C22 119.1(4) . . ?
C26 N21 Co1 127.5(3) . . ?
C22 N21 Co1 113.4(3) . . ?
C36 N31 C32 116.8(4) . . ?
C36 N31 Co1 133.6(3) . . ?
C32 N31 Co1 109.4(3) . . ?
C46 N41 C42 117.7(4) . . ?
C46 N41 Co1 128.8(4) . . ?
C42 N41 Co1 113.5(3) . . ?
F6 Sb1 F2 91.48(15) . . ?
F6 Sb1 F5 179.10(17) . . ?
F2 Sb1 F5 89.41(16) . . ?
F6 Sb1 F3 90.14(14) . . ?
F2 Sb1 F3 89.63(15) . . ?
F5 Sb1 F3 89.78(15) . . ?
F6 Sb1 F4 90.49(15) . . ?
F2 Sb1 F4 177.97(15) . . ?
F5 Sb1 F4 88.62(17) . . ?
F3 Sb1 F4 90.83(15) . . ?
F6 Sb1 F1 89.87(13) . . ?
F2 Sb1 F1 89.23(14) . . ?
F5 Sb1 F1 90.23(14) . . ?
F3 Sb1 F1 178.85(16) . . ?
F4 Sb1 F1 90.31(14) . . ?
F8 Sb2 F11 91.2(3) . . ?
F8 Sb2 F9 91.5(3) . . ?
F11 Sb2 F9 89.9(3) . . ?
F8 Sb2 F12 90.7(3) . . ?
F11 Sb2 F12 178.1(3) . . ?
F9 Sb2 F12 89.6(3) . . ?
F8 Sb2 F7 94.1(4) . . ?
F11 Sb2 F7 90.3(3) . . ?
F9 Sb2 F7 174.4(3) . . ?
F12 Sb2 F7 90.1(4) . . ?
F8 Sb2 F10 179.1(4) . . ?
F11 Sb2 F10 88.7(3) . . ?
F9 Sb2 F10 87.6(3) . . ?
F12 Sb2 F10 89.4(3) . . ?
F7 Sb2 F10 86.8(4) . . ?
F7' Sb2' F9' 178.5(8) . . ?
F7' Sb2' F8' 90.7(7) . . ?
F9' Sb2' F8' 90.8(6) . . ?
F7' Sb2' F12' 89.7(7) . . ?
F9' Sb2' F12' 89.9(7) . . ?
F8' Sb2' F12' 88.4(7) . . ?
F7' Sb2' F11' 90.5(7) . . ?
F9' Sb2' F11' 90.0(6) . . ?
F8' Sb2' F11' 90.9(7) . . ?
F12' Sb2' F11' 179.3(8) . . ?
F7' Sb2' F10' 88.1(7) . . ?
F9' Sb2' F10' 90.4(7) . . ?
F8' Sb2' F10' 177.9(8) . . ?
F12' Sb2' F10' 89.9(7) . . ?
F11' Sb2' F10' 90.8(7) . . ?
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 . . ?
O1S C2S C1S 116.7(12) . . ?
O1S C2S H2S1 108.1 . . ?
C1S C2S H2S1 108.1 . . ?
O1S C2S H2S2 108.1 . . ?
C1S C2S H2S2 108.1 . . ?
H2S1 C2S H2S2 107.3 . . ?
C2S O1S C3S 120.8(9) . . ?
C4S C3S O1S 115.8(10) . . ?
C4S C3S H3S1 108.3 . . ?
O1S C3S H3S1 108.3 . . ?
C4S C3S H3S2 108.3 . . ?
O1S C3S H3S2 108.3 . . ?
H3S1 C3S H3S2 107.4 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C2S' C1S' H1S4 109.5 . . ?
C2S' C1S' H1S5 109.5 . . ?
H1S4 C1S' H1S5 109.5 . . ?
C2S' C1S' H1S6 109.5 . . ?
H1S4 C1S' H1S6 109.5 . . ?
H1S5 C1S' H1S6 109.5 . . ?
N1S' C2S' C1S' 172(3) . . ?
C2SC C1SC H1SX 109.5 . . ?
C2SC C1SC H1SY 109.5 . . ?
H1SX C1SC H1SY 109.5 . . ?
C2SC C1SC H1SZ 109.5 . . ?
H1SX C1SC H1SZ 109.5 . . ?
H1SY C1SC H1SZ 109.5 . . ?
N1SC C2SC C1SC 168(5) . . ?
C6S C5S H5S1 109.5 . . ?
C6S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C6S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
N2S C6S C5S 180(4) . . ?
C6S' C5S' H5S4 109.5 . . ?
C6S' C5S' H5S5 109.5 . . ?
H5S4 C5S' H5S5 109.5 . . ?
C6S' C5S' H5S6 109.5 . . ?
H5S4 C5S' H5S6 109.5 . . ?
H5S5 C5S' H5S6 109.5 . . ?
N2S' C6S' C5S' 179(3) . . ?
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 N11 1.921(4) . ?
Co1 N21 1.929(4) . ?
Co1 N41 1.969(4) . ?
Co1 N1 1.976(4) . ?
Co1 N31 2.084(4) . ?
Co1 S1 2.1866(13) . ?
S1 O2 1.456(4) . ?
S1 O1 1.460(4) . ?
S1 C1 1.794(5) . ?
C1 C2 1.490(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.514(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.492(6) . ?
C3 C12 1.502(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.493(6) . ?
C4 C22 1.501(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C12 N11 1.359(6) . ?
C12 C13 1.377(7) . ?
C13 C14 1.381(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(8) . ?
C15 H15 0.9500 . ?
C16 N11 1.339(7) . ?
C16 H16 0.9500 . ?
C22 N21 1.346(6) . ?
C22 C23 1.384(7) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9500 . ?
C26 N21 1.346(6) . ?
C26 H26 0.9500 . ?
C32 N31 1.369(6) . ?
C32 C33 1.403(7) . ?
C32 C42 1.416(7) . ?
C33 C34 1.388(8) . ?
C33 C51 1.442(8) . ?
C34 C35 1.349(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(7) . ?
C35 H35 0.9500 . ?
C36 N31 1.323(6) . ?
C36 H36 0.9500 . ?
C42 N41 1.357(6) . ?
C42 C43 1.417(7) . ?
C43 C44 1.397(8) . ?
C43 C52 1.423(9) . ?
C44 C45 1.354(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(7) . ?
C45 H45 0.9500 . ?
C46 N41 1.339(6) . ?
C46 H46 0.9500 . ?
C51 C52 1.336(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
Sb1 F6 1.863(3) . ?
Sb1 F2 1.870(3) . ?
Sb1 F5 1.873(3) . ?
Sb1 F3 1.874(3) . ?
Sb1 F4 1.875(3) . ?
Sb1 F1 1.880(3) . ?
Sb2 F8 1.825(5) . ?
Sb2 F11 1.860(5) . ?
Sb2 F9 1.860(5) . ?
Sb2 F12 1.866(6) . ?
Sb2 F7 1.868(6) . ?
Sb2 F10 1.906(6) . ?
Sb2' F7' 1.851(11) . ?
Sb2' F9' 1.859(9) . ?
Sb2' F8' 1.865(10) . ?
Sb2' F12' 1.866(11) . ?
Sb2' F11' 1.877(11) . ?
Sb2' F10' 1.882(11) . ?
C1S C2S 1.425(15) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.373(14) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
O1S C3S 1.445(13) . ?
C3S C4S 1.398(17) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C1S' C2S' 1.45(4) . ?
C1S' H1S4 0.9800 . ?
C1S' H1S5 0.9800 . ?
C1S' H1S6 0.9800 . ?
C2S' N1S' 1.14(3) . ?
C1SC C2SC 1.45(4) . ?
C1SC H1SX 0.9800 . ?
C1SC H1SY 0.9800 . ?
C1SC H1SZ 0.9800 . ?
C2SC N1SC 1.17(3) . ?
C5S C6S 1.461(15) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S N2S 1.11(2) . ?
C5S' C6S' 1.460(14) . ?
C5S' H5S4 0.9800 . ?
C5S' H5S5 0.9800 . ?
C5S' H5S6 0.9800 . ?
C6S' N2S' 1.11(2) . ?
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
O2 S1 C1 C2 74.2(4) . . . . ?
O1 S1 C1 C2 -159.8(4) . . . . ?
Co1 S1 C1 C2 -41.4(4) . . . . ?
S1 C1 C2 N1 55.7(5) . . . . ?
N1 C3 C12 N11 -13.4(6) . . . . ?
N1 C3 C12 C13 166.2(5) . . . . ?
N11 C12 C13 C14 0.1(8) . . . . ?
C3 C12 C13 C14 -179.5(6) . . . . ?
C12 C13 C14 C15 -0.4(10) . . . . ?
C13 C14 C15 C16 1.0(11) . . . . ?
C14 C15 C16 N11 -1.4(11) . . . . ?
N1 C4 C22 N21 27.5(5) . . . . ?
N1 C4 C22 C23 -154.3(4) . . . . ?
N21 C22 C23 C24 1.0(7) . . . . ?
C4 C22 C23 C24 -177.1(5) . . . . ?
C22 C23 C24 C25 -1.3(8) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C24 C25 C26 N21 1.6(7) . . . . ?
N31 C32 C33 C34 -2.2(8) . . . . ?
C42 C32 C33 C34 176.9(5) . . . . ?
N31 C32 C33 C51 177.9(5) . . . . ?
C42 C32 C33 C51 -2.9(8) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C51 C33 C34 C35 179.7(7) . . . . ?
C33 C34 C35 C36 2.0(10) . . . . ?
C34 C35 C36 N31 -1.8(9) . . . . ?
N31 C32 C42 N41 2.2(7) . . . . ?
C33 C32 C42 N41 -177.0(5) . . . . ?
N31 C32 C42 C43 -178.9(5) . . . . ?
C33 C32 C42 C43 1.9(8) . . . . ?
N41 C42 C43 C44 -0.1(8) . . . . ?
C32 C42 C43 C44 -179.0(5) . . . . ?
N41 C42 C43 C52 179.5(5) . . . . ?
C32 C42 C43 C52 0.7(8) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
C52 C43 C44 C45 179.9(6) . . . . ?
C43 C44 C45 C46 -0.4(9) . . . . ?
C44 C45 C46 N41 2.0(8) . . . . ?
C34 C33 C51 C52 -178.5(7) . . . . ?
C32 C33 C51 C52 1.4(10) . . . . ?
C33 C51 C52 C43 1.3(12) . . . . ?
C44 C43 C52 C51 177.3(7) . . . . ?
C42 C43 C52 C51 -2.3(10) . . . . ?
C12 C3 N1 C4 140.8(4) . . . . ?
C12 C3 N1 C2 -100.3(5) . . . . ?
C12 C3 N1 Co1 23.5(4) . . . . ?
C22 C4 N1 C3 -157.2(4) . . . . ?
C22 C4 N1 C2 81.2(4) . . . . ?
C22 C4 N1 Co1 -38.6(4) . . . . ?
C1 C2 N1 C3 76.6(5) . . . . ?
C1 C2 N1 C4 -159.4(4) . . . . ?
C1 C2 N1 Co1 -44.4(5) . . . . ?
C15 C16 N11 C12 1.1(9) . . . . ?
C15 C16 N11 Co1 -174.9(5) . . . . ?
C13 C12 N11 C16 -0.4(8) . . . . ?
C3 C12 N11 C16 179.2(5) . . . . ?
C13 C12 N11 Co1 176.1(4) . . . . ?
C3 C12 N11 Co1 -4.3(5) . . . . ?
C25 C26 N21 C22 -1.8(7) . . . . ?
C25 C26 N21 Co1 178.6(3) . . . . ?
C23 C22 N21 C26 0.5(7) . . . . ?
C4 C22 N21 C26 178.8(4) . . . . ?
C23 C22 N21 Co1 -179.9(4) . . . . ?
C4 C22 N21 Co1 -1.6(5) . . . . ?
C35 C36 N31 C32 -0.4(8) . . . . ?
C35 C36 N31 Co1 -174.2(4) . . . . ?
C33 C32 N31 C36 2.4(7) . . . . ?
C42 C32 N31 C36 -176.7(5) . . . . ?
C33 C32 N31 Co1 177.7(4) . . . . ?
C42 C32 N31 Co1 -1.5(5) . . . . ?
C45 C46 N41 C42 -2.5(7) . . . . ?
C45 C46 N41 Co1 -180.0(4) . . . . ?
C32 C42 N41 C46 -179.5(4) . . . . ?
C43 C42 N41 C46 1.5(7) . . . . ?
C32 C42 N41 Co1 -1.7(5) . . . . ?
C43 C42 N41 Co1 179.4(4) . . . . ?
C1S C2S O1S C3S 177.2(12) . . . . ?
C2S O1S C3S C4S -176.2(12) . . . . ?
