# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co_L1SO2_phen_SbF6_2
_database_code_depnum_ccdc_archive 'CCDC 2093908'
loop_
_audit_author_name
_audit_author_address
'Maxime A. Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[Co(L1SO2)(phen)](SbF6)2'
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.5627(5)
_cell_length_b                   13.6523(4)
_cell_length_c                   14.0315(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.059(3)
_cell_angle_gamma                90
_cell_volume                     4023.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    16486
_cell_measurement_theta_min      2.6110
_cell_measurement_theta_max      25.1520

_exptl_crystal_description       'irregular plate'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             2157
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.888
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_T_max  1.000
_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.
;
_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
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_reflns_number            50549
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7091
_reflns_number_gt                5615
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+11.8642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7091
_refine_ls_number_parameters     661
_refine_ls_number_restraints     404
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_refine_diff_density_max         0.786
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.096



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Br_revised
_database_code_depnum_ccdc_archive 'CCDC 2093906'
loop_
_audit_author_name
_audit_author_address
'Maxime A. Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Br4 Co2 N6 S2, C H4 O'
_chemical_formula_sum            'C29 H36 Br4 Co2 N6 O S2'
_chemical_formula_weight         986.26

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'
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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7651(7)
_cell_length_b                   11.9665(5)
_cell_length_c                   19.6343(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.345(4)
_cell_angle_gamma                90
_cell_volume                     3604.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5527
_cell_measurement_theta_min      2.7250
_cell_measurement_theta_max      26.8480

_exptl_crystal_description       'small plate'
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.795
_oxdiff_exptl_absorpt_empirical_full_max 1.386
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            28658
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.008
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6355
_reflns_number_gt                4720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6355
_refine_ls_number_parameters     411
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.38088(5) 0.27870(6) 0.10185(4) 0.01804(19) Uani 1 1 d . . . . .
Co2 Co 0.87054(5) 0.23817(6) 0.64691(4) 0.01933(19) Uani 1 1 d . . . . .
Br1 Br 0.37626(3) 0.07752(4) 0.12628(3) 0.01726(15) Uani 1 1 d . . . . .
Br2 Br 0.34592(4) 0.27482(5) -0.02694(3) 0.02867(17) Uani 1 1 d . . . . .
Br3 Br 0.88188(4) 0.04387(5) 0.61216(3) 0.02473(16) Uani 1 1 d . . . . .
Br4 Br 0.88363(4) 0.22047(6) 0.77427(3) 0.03404(18) Uani 1 1 d . . . . .
S1 S 0.58295(10) 0.16606(12) 0.39405(7) 0.0225(3) Uani 1 1 d . . . . .
S2 S 0.68995(10) 0.17794(12) 0.35288(7) 0.0244(3) Uani 1 1 d . . . . .
C1 C 0.5082(4) 0.2676(4) 0.3457(3) 0.0205(13) Uani 1 1 d . . . . .
H1A H 0.454746 0.269411 0.364038 0.025 Uiso 1 1 calc R U . . .
H1B H 0.535298 0.342615 0.352450 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4838(3) 0.2401(4) 0.2677(3) 0.0190(12) Uani 1 1 d . . . . .
H2A H 0.537906 0.239339 0.250288 0.023 Uiso 1 1 calc R U . . .
H2B H 0.459394 0.163508 0.262206 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3385(4) 0.3196(5) 0.2456(3) 0.0282(14) Uani 1 1 d . . . . .
H3A H 0.346399 0.365257 0.288652 0.034 Uiso 1 1 calc R U . . .
H3B H 0.322279 0.242963 0.256793 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4604(4) 0.4280(4) 0.2211(3) 0.0198(13) Uani 1 1 d . . . . .
H4A H 0.490406 0.450703 0.269115 0.024 Uiso 1 1 calc R U . . .
H4B H 0.414524 0.483780 0.202493 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7582(4) 0.2788(5) 0.4099(3) 0.0235(13) Uani 1 1 d . . . . .
H5A H 0.810167 0.296234 0.391584 0.028 Uiso 1 1 calc R U . . .
H5B H 0.725268 0.348888 0.411115 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7867(4) 0.2309(4) 0.4836(3) 0.0221(13) Uani 1 1 d . . . . .
H6A H 0.734237 0.221391 0.502679 0.027 Uiso 1 1 calc R U . . .
H6B H 0.811538 0.155641 0.480266 0.027 Uiso 1 1 calc R U . . .
C7 C 0.9389(4) 0.2954(5) 0.5196(3) 0.0259(14) Uani 1 1 d . . . . .
H7A H 0.939853 0.343920 0.478903 0.031 Uiso 1 1 calc R U . . .
H7B H 0.953368 0.218305 0.507874 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8196(4) 0.4126(4) 0.5399(3) 0.0199(13) Uani 1 1 d . . . . .
H8A H 0.799445 0.445491 0.492664 0.024 Uiso 1 1 calc R U . . .
H8B H 0.867264 0.459665 0.566913 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2658(4) 0.3691(5) 0.1890(3) 0.0235(13) Uani 1 1 d . . . . .
C13 C 0.1940(4) 0.4190(5) 0.2057(3) 0.0333(15) Uani 1 1 d . . . . .
H13 H 0.191671 0.428178 0.253319 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1261(4) 0.4550(5) 0.1533(4) 0.0385(17) Uani 1 1 d . . . . .
H14 H 0.075078 0.485766 0.163855 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1337(4) 0.4455(5) 0.0843(4) 0.0371(17) Uani 1 1 d . . . . .
H15 H 0.088400 0.471443 0.046925 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2076(4) 0.3982(5) 0.0710(3) 0.0292(15) Uani 1 1 d . . . . .
H16 H 0.212904 0.393166 0.023919 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5242(3) 0.4231(4) 0.1755(3) 0.0137(11) Uani 1 1 d . . . . .
C23 C 0.6051(3) 0.4739(4) 0.1912(3) 0.0183(12) Uani 1 1 d . . . . .
H23 H 0.626307 0.507051 0.235800 0.022 Uiso 1 1 calc R U . . .
C24 C 0.6551(4) 0.4765(5) 0.1419(3) 0.0248(14) Uani 1 1 d . . . . .
H24 H 0.710263 0.512638 0.151907 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6236(4) 0.4259(5) 0.0782(3) 0.0254(14) Uani 1 1 d . . . . .
H25 H 0.655782 0.428551 0.042869 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5443(4) 0.3711(5) 0.0664(3) 0.0253(14) Uani 1 1 d . . . . .
H26 H 0.523806 0.333381 0.023117 0.030 Uiso 1 1 calc R U . . .
C32 C 1.0053(4) 0.3360(5) 0.5827(3) 0.0249(14) Uani 1 1 d . . . . .
C33 C 1.0830(4) 0.3839(5) 0.5767(3) 0.0311(15) Uani 1 1 d . . . . .
H33 H 1.096367 0.392393 0.532184 0.037 Uiso 1 1 calc R U . . .
C34 C 1.1402(4) 0.4189(5) 0.6363(4) 0.0416(18) Uani 1 1 d . . . . .
H34 H 1.194721 0.450029 0.633470 0.050 Uiso 1 1 calc R U . . .
C35 C 1.1194(4) 0.4094(5) 0.7003(4) 0.0353(16) Uani 1 1 d . . . . .
H35 H 1.157627 0.436587 0.741711 0.042 Uiso 1 1 calc R U . . .
C36 C 1.0415(4) 0.3594(5) 0.7026(3) 0.0287(14) Uani 1 1 d . . . . .
H36 H 1.027097 0.350896 0.746720 0.034 Uiso 1 1 calc R U . . .
C42 C 0.7455(3) 0.4084(4) 0.5762(3) 0.0186(12) Uani 1 1 d . . . . .
C43 C 0.6722(4) 0.4741(5) 0.5576(3) 0.0240(14) Uani 1 1 d . . . . .
H43 H 0.666040 0.526223 0.520280 0.029 Uiso 1 1 calc R U . . .
C44 C 0.6078(4) 0.4627(5) 0.5943(3) 0.0255(14) Uani 1 1 d . . . . .
H44 H 0.555802 0.505440 0.581433 0.031 Uiso 1 1 calc R U . . .
C45 C 0.6193(4) 0.3893(5) 0.6495(3) 0.0257(14) Uani 1 1 d . . . . .
H45 H 0.575977 0.381668 0.675682 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6949(4) 0.3269(5) 0.6661(3) 0.0204(13) Uani 1 1 d . . . . .
H46 H 0.703244 0.276551 0.704511 0.025 Uiso 1 1 calc R U . . .
N1 N 0.4207(3) 0.3160(3) 0.2226(2) 0.0158(10) Uani 1 1 d . . . . .
N2 N 0.8513(3) 0.2975(4) 0.5343(2) 0.0189(10) Uani 1 1 d . . . . .
N11 N 0.2726(3) 0.3586(4) 0.1220(2) 0.0238(11) Uani 1 1 d . . . . .
N21 N 0.4952(3) 0.3695(4) 0.1140(2) 0.0190(10) Uani 1 1 d . . . . .
N31 N 0.9851(3) 0.3220(4) 0.6452(2) 0.0220(11) Uani 1 1 d . . . . .
N41 N 0.7574(3) 0.3354(3) 0.6296(2) 0.0173(10) Uani 1 1 d . . . . .
O1S O 0.9494(6) 0.6159(8) 0.6099(6) 0.040(3) Uani 0.68(3) 1 d D U P A 1
H1OM H 0.979(3) 0.619(7) 0.651(2) 0.060 Uiso 0.68(3) 1 d D U P A 1
C1S C 0.8878(5) 0.7015(7) 0.6145(4) 0.068(3) Uani 0.68(3) 1 d D U P A 1
H1S1 H 0.850844 0.676870 0.645483 0.102 Uiso 0.68(3) 1 calc R U P A 1
H1S2 H 0.851391 0.716595 0.567757 0.102 Uiso 0.68(3) 1 calc R U P A 1
H1S3 H 0.918868 0.769761 0.633313 0.102 Uiso 0.68(3) 1 calc R U P A 1
O1S' O 0.9262(17) 0.6001(14) 0.6466(19) 0.070(10) Uani 0.32(3) 1 d D U P A 2
H1O' H 0.979(3) 0.619(7) 0.651(2) 0.104 Uiso 0.32(3) 1 d D U P A 2
C1S' C 0.8878(5) 0.7015(7) 0.6145(4) 0.068(3) Uani 0.32(3) 1 d D U P A 2
H1S4 H 0.861036 0.742333 0.647403 0.102 Uiso 0.32(3) 1 calc R U P A 2
H1S5 H 0.843115 0.683409 0.572264 0.102 Uiso 0.32(3) 1 calc R U P A 2
H1S6 H 0.932982 0.747963 0.601810 0.102 Uiso 0.32(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N21 2.070(4) . ?
Co1 N11 2.074(5) . ?
Co1 N1 2.350(4) . ?
Co1 Br1 2.4592(9) . ?
Co1 Br2 2.4611(9) . ?
Co2 N31 2.073(4) . ?
Co2 N41 2.090(4) . ?
Co2 N2 2.275(4) . ?
Co2 Br3 2.4412(9) . ?
Co2 Br4 2.4703(9) . ?
S1 C1 1.803(5) . ?
S1 S2 2.037(2) . ?
S2 C5 1.820(5) . ?
C1 C2 1.525(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.482(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.468(7) . ?
C3 C12 1.521(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.482(6) . ?
C4 C22 1.494(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.481(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.475(7) . ?
C7 C32 1.507(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.478(7) . ?
C8 C42 1.503(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 N11 1.349(7) . ?
C12 C13 1.385(8) . ?
C13 C14 1.372(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(8) . ?
C15 H15 0.9500 . ?
C16 N11 1.343(7) . ?
C16 H16 0.9500 . ?
C22 N21 1.352(6) . ?
C22 C23 1.381(7) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(8) . ?
C25 H25 0.9500 . ?
C26 N21 1.344(7) . ?
C26 H26 0.9500 . ?
C32 N31 1.347(7) . ?
C32 C33 1.382(8) . ?
C33 C34 1.368(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(8) . ?
C35 H35 0.9500 . ?
C36 N31 1.341(7) . ?
C36 H36 0.9500 . ?
C42 N41 1.344(7) . ?
C42 C43 1.376(8) . ?
C43 C44 1.380(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(8) . ?
C45 H45 0.9500 . ?
C46 N41 1.350(6) . ?
C46 H46 0.9500 . ?
O1S C1S 1.429(10) . ?
O1S H1OM 0.84(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S' C1S' 1.436(16) . ?
O1S' H1O' 0.85(3) . ?
C1S' H1S4 0.9800 . ?
C1S' H1S5 0.9800 . ?
C1S' H1S6 0.9800 . ?

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
N21 Co1 N11 118.00(18) . . ?
N21 Co1 N1 76.22(16) . . ?
N11 Co1 N1 76.09(17) . . ?
N21 Co1 Br1 123.73(12) . . ?
N11 Co1 Br1 110.58(12) . . ?
N1 Co1 Br1 90.13(10) . . ?
N21 Co1 Br2 96.35(12) . . ?
N11 Co1 Br2 101.89(13) . . ?
N1 Co1 Br2 169.76(10) . . ?
Br1 Co1 Br2 99.91(3) . . ?
N31 Co2 N41 116.22(18) . . ?
N31 Co2 N2 75.78(17) . . ?
N41 Co2 N2 75.59(16) . . ?
N31 Co2 Br3 109.64(13) . . ?
N41 Co2 Br3 126.82(12) . . ?
N2 Co2 Br3 91.57(11) . . ?
N31 Co2 Br4 100.86(13) . . ?
N41 Co2 Br4 94.66(12) . . ?
N2 Co2 Br4 166.38(12) . . ?
Br3 Co2 Br4 101.94(3) . . ?
C1 S1 S2 104.16(19) . . ?
C5 S2 S1 103.20(19) . . ?
C2 C1 S1 111.5(4) . . ?
C2 C1 H1A 109.3 . . ?
S1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
S1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 116.6(4) . . ?
N1 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
N1 C2 H2B 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
N1 C3 C12 110.8(5) . . ?
N1 C3 H3A 109.5 . . ?
C12 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C12 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C22 108.8(4) . . ?
N1 C4 H4A 109.9 . . ?
C22 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
C22 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C6 C5 S2 109.7(4) . . ?
C6 C5 H5A 109.7 . . ?
S2 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
S2 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C5 116.2(4) . . ?
N2 C6 H6A 108.2 . . ?
C5 C6 H6A 108.2 . . ?
N2 C6 H6B 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
N2 C7 C32 109.7(4) . . ?
N2 C7 H7A 109.7 . . ?
C32 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C32 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 C42 108.5(4) . . ?
N2 C8 H8A 110.0 . . ?
C42 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C42 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N11 C12 C13 121.6(5) . . ?
N11 C12 C3 117.4(5) . . ?
C13 C12 C3 121.0(5) . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.5(6) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N11 C16 C15 122.6(6) . . ?
N11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N21 C22 C23 120.8(5) . . ?
N21 C22 C4 114.7(5) . . ?
C23 C22 C4 124.4(5) . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N21 C26 C25 122.2(5) . . ?
N21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N31 C32 C33 122.0(6) . . ?
N31 C32 C7 116.3(5) . . ?
C33 C32 C7 121.6(5) . . ?
C34 C33 C32 118.4(6) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 117.9(6) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
N31 C36 C35 122.8(6) . . ?
N31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
N41 C42 C43 122.5(5) . . ?
N41 C42 C8 114.1(5) . . ?
C43 C42 C8 123.5(5) . . ?
C42 C43 C44 118.6(5) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 118.8(5) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
N41 C46 C45 122.0(5) . . ?
N41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C3 N1 C2 110.6(4) . . ?
C3 N1 C4 112.7(4) . . ?
C2 N1 C4 109.7(4) . . ?
C3 N1 Co1 105.5(3) . . ?
C2 N1 Co1 118.2(3) . . ?
C4 N1 Co1 99.7(3) . . ?
C7 N2 C8 112.3(4) . . ?
C7 N2 C6 112.9(4) . . ?
C8 N2 C6 111.0(4) . . ?
C7 N2 Co2 105.4(3) . . ?
C8 N2 Co2 100.9(3) . . ?
C6 N2 Co2 113.7(3) . . ?
C16 N11 C12 118.4(5) . . ?
C16 N11 Co1 122.7(4) . . ?
C12 N11 Co1 118.9(4) . . ?
C26 N21 C22 119.0(5) . . ?
C26 N21 Co1 123.6(4) . . ?
C22 N21 Co1 117.3(3) . . ?
C36 N31 C32 118.3(5) . . ?
C36 N31 Co2 124.0(4) . . ?
C32 N31 Co2 117.7(4) . . ?
C42 N41 C46 118.4(5) . . ?
C42 N41 Co2 116.7(4) . . ?
C46 N41 Co2 124.9(4) . . ?
C1S O1S H1OM 99(5) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S' O1S' H1O' 97(5) . . ?
O1S' C1S' H1S4 109.5 . . ?
O1S' C1S' H1S5 109.5 . . ?
H1S4 C1S' H1S5 109.5 . . ?
O1S' C1S' H1S6 109.5 . . ?
H1S4 C1S' H1S6 109.5 . . ?
H1S5 C1S' H1S6 109.5 . . ?

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
S2 S1 C1 C2 61.4(4) . . . . ?
S1 C1 C2 N1 178.4(4) . . . . ?
S1 S2 C5 C6 64.8(4) . . . . ?
S2 C5 C6 N2 172.9(4) . . . . ?
N1 C3 C12 N11 26.8(7) . . . . ?
N1 C3 C12 C13 -155.7(5) . . . . ?
N11 C12 C13 C14 2.5(9) . . . . ?
C3 C12 C13 C14 -174.8(6) . . . . ?
C12 C13 C14 C15 -3.3(9) . . . . ?
C13 C14 C15 C16 1.6(9) . . . . ?
C14 C15 C16 N11 1.2(9) . . . . ?
N1 C4 C22 N21 45.4(6) . . . . ?
N1 C4 C22 C23 -138.4(5) . . . . ?
N21 C22 C23 C24 4.1(8) . . . . ?
C4 C22 C23 C24 -171.9(5) . . . . ?
C22 C23 C24 C25 -1.3(8) . . . . ?
C23 C24 C25 C26 -2.0(8) . . . . ?
C24 C25 C26 N21 2.8(9) . . . . ?
N2 C7 C32 N31 26.5(7) . . . . ?
N2 C7 C32 C33 -154.1(5) . . . . ?
N31 C32 C33 C34 -0.6(9) . . . . ?
C7 C32 C33 C34 180.0(6) . . . . ?
C32 C33 C34 C35 -1.9(10) . . . . ?
C33 C34 C35 C36 2.9(10) . . . . ?
C34 C35 C36 N31 -1.4(9) . . . . ?
N2 C8 C42 N41 39.7(6) . . . . ?
N2 C8 C42 C43 -141.1(5) . . . . ?
N41 C42 C43 C44 -1.4(8) . . . . ?
C8 C42 C43 C44 179.5(5) . . . . ?
C42 C43 C44 C45 2.0(9) . . . . ?
C43 C44 C45 C46 -1.1(9) . . . . ?
C44 C45 C46 N41 -0.5(9) . . . . ?
C12 C3 N1 C2 -163.9(4) . . . . ?
C12 C3 N1 C4 72.9(6) . . . . ?
C12 C3 N1 Co1 -34.9(5) . . . . ?
C1 C2 N1 C3 -58.6(6) . . . . ?
C1 C2 N1 C4 66.4(6) . . . . ?
C1 C2 N1 Co1 179.7(4) . . . . ?
C22 C4 N1 C3 -161.0(4) . . . . ?
C22 C4 N1 C2 75.3(5) . . . . ?
C22 C4 N1 Co1 -49.6(4) . . . . ?
C32 C7 N2 C8 69.4(6) . . . . ?
C32 C7 N2 C6 -164.2(4) . . . . ?
C32 C7 N2 Co2 -39.6(5) . . . . ?
C42 C8 N2 C7 -162.6(4) . . . . ?
C42 C8 N2 C6 70.0(5) . . . . ?
C42 C8 N2 Co2 -50.8(4) . . . . ?
C5 C6 N2 C7 -71.1(6) . . . . ?
C5 C6 N2 C8 56.0(6) . . . . ?
C5 C6 N2 Co2 169.0(4) . . . . ?
C15 C16 N11 C12 -2.0(8) . . . . ?
C15 C16 N11 Co1 176.3(4) . . . . ?
C13 C12 N11 C16 0.2(8) . . . . ?
C3 C12 N11 C16 177.6(5) . . . . ?
C13 C12 N11 Co1 -178.2(4) . . . . ?
C3 C12 N11 Co1 -0.8(6) . . . . ?
C25 C26 N21 C22 0.0(8) . . . . ?
C25 C26 N21 Co1 -175.1(4) . . . . ?
C23 C22 N21 C26 -3.5(7) . . . . ?
C4 C22 N21 C26 173.0(5) . . . . ?
C23 C22 N21 Co1 172.0(4) . . . . ?
C4 C22 N21 Co1 -11.6(6) . . . . ?
C35 C36 N31 C32 -1.1(9) . . . . ?
C35 C36 N31 Co2 176.4(5) . . . . ?
C33 C32 N31 C36 2.1(8) . . . . ?
C7 C32 N31 C36 -178.5(5) . . . . ?
C33 C32 N31 Co2 -175.5(4) . . . . ?
C7 C32 N31 Co2 3.9(6) . . . . ?
C43 C42 N41 C46 -0.2(8) . . . . ?
C8 C42 N41 C46 179.0(5) . . . . ?
C43 C42 N41 Co2 177.4(4) . . . . ?
C8 C42 N41 Co2 -3.4(6) . . . . ?
C45 C46 N41 C42 1.2(8) . . . . ?
C45 C46 N41 Co2 -176.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1S H1OM Br4 0.84(3) 2.61(4) 3.302(9) 140(5) 2_756 yes
O1S' H1O' Br4 0.85(3) 2.61(4) 3.36(2) 148(5) 2_756 yes

_refine_diff_density_max         1.936
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.145



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Cl_BPh4_2
_database_code_depnum_ccdc_archive 'CCDC 2093907'
loop_
_audit_author_name
_audit_author_address
'Maxime A. Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_2Cl_BPh4_2          
;
PROBLEM: Short Inter D...A Contact  O1S      ..O1W      .       2.80 Ang.  
RESPONSE: The H atoms for O1W could not be retrieved, the O1W atom is only partially occupied.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H48 Cl2 Co2 N10 S2, 2(C24 H20 B), 2(C3 H6 O), 0.419(O)'
_chemical_formula_sum            'C102 H100 B2 Cl2 Co2 N10 O2.42 S2'
_chemical_formula_weight         1779.17

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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.0139(7)
_cell_length_b                   20.1121(7)
_cell_length_c                   27.0156(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.171(4)
_cell_angle_gamma                90
_cell_volume                     9815.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    10587
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             3726
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.839
_oxdiff_exptl_absorpt_empirical_full_max 1.340
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            38544
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11261
_reflns_number_gt                8613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+9.4874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11261
_refine_ls_number_parameters     652
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.34098(2) 0.38018(2) 0.40270(2) 0.02221(8) Uani 1 1 d . . . . .
Cl1 Cl 0.33247(3) 0.39755(2) 0.48789(2) 0.03026(12) Uani 1 1 d . . . . .
S1 S 0.44852(3) 0.42458(3) 0.22366(2) 0.04066(15) Uani 1 1 d . . . . .
C1 C 0.39886(11) 0.36492(11) 0.25012(8) 0.0325(5) Uani 1 1 d . . . . .
H1A H 0.348457 0.358745 0.225432 0.039 Uiso 1 1 calc R U . . .
H1B H 0.424651 0.321517 0.254496 0.039 Uiso 1 1 calc R U . . .
C2 C 0.39339(11) 0.38813(10) 0.30285(8) 0.0275(4) Uani 1 1 d . . . . .
H2A H 0.443031 0.384862 0.329068 0.033 Uiso 1 1 calc R U . . .
H2B H 0.378796 0.435576 0.299953 0.033 Uiso 1 1 calc R U . . .
C3 C 0.26355(10) 0.35969(10) 0.28577(8) 0.0276(4) Uani 1 1 d . . . . .
H3A H 0.251066 0.321825 0.261151 0.033 Uiso 1 1 calc R U . . .
H3B H 0.262452 0.400608 0.265175 0.033 Uiso 1 1 calc R U . . .
C4 C 0.36012(11) 0.27837(10) 0.32676(8) 0.0296(4) Uani 1 1 d . . . . .
H4A H 0.414383 0.273789 0.342489 0.035 Uiso 1 1 calc R U . . .
H4B H 0.345895 0.257978 0.291670 0.035 Uiso 1 1 calc R U . . .
C12 C 0.20570(11) 0.36505(10) 0.31253(8) 0.0292(4) Uani 1 1 d . . . . .
C13 C 0.13358(13) 0.34601(16) 0.28721(9) 0.0542(7) Uani 1 1 d . . . . .
H13 H 0.120742 0.326505 0.253540 0.065 Uiso 1 1 calc R U . . .
C14 C 0.08033(14) 0.35580(19) 0.31165(10) 0.0717(10) Uani 1 1 d . . . . .
H14 H 0.030573 0.342548 0.295045 0.086 Uiso 1 1 calc R U . . .
C15 C 0.09986(12) 0.38468(15) 0.35989(9) 0.0516(7) Uani 1 1 d . . . . .
H15 H 0.063702 0.393450 0.376634 0.062 Uiso 1 1 calc R U . . .
C16 C 0.17299(11) 0.40077(11) 0.38363(8) 0.0341(5) Uani 1 1 d . . . . .
H16 H 0.186861 0.419421 0.417625 0.041 Uiso 1 1 calc R U . . .
C22 C 0.32194(11) 0.24243(10) 0.35986(8) 0.0306(5) Uani 1 1 d . . . . .
C23 C 0.29845(14) 0.17707(11) 0.35057(9) 0.0433(6) Uani 1 1 d . . . . .
H23 H 0.306894 0.152850 0.322764 0.052 Uiso 1 1 calc R U . . .
C24 C 0.26268(16) 0.14754(12) 0.38211(10) 0.0514(7) Uani 1 1 d . . . . .
H24 H 0.246449 0.102709 0.376301 0.062 Uiso 1 1 calc R U . . .
C25 C 0.25069(14) 0.18354(12) 0.42207(9) 0.0443(6) Uani 1 1 d . . . . .
H25 H 0.225174 0.164446 0.443737 0.053 Uiso 1 1 calc R U . . .
C26 C 0.27665(12) 0.24812(11) 0.42993(8) 0.0348(5) Uani 1 1 d . . . . .
H26 H 0.269008 0.272968 0.457714 0.042 Uiso 1 1 calc R U . . .
C32 C 0.45226(10) 0.48883(9) 0.42337(7) 0.0250(4) Uani 1 1 d . . . . .
C33 C 0.48275(12) 0.55146(10) 0.43627(8) 0.0344(5) Uani 1 1 d . . . . .
H33 H 0.534578 0.556509 0.452247 0.041 Uiso 1 1 calc R U . . .
C34 C 0.43720(14) 0.60633(11) 0.42571(9) 0.0399(5) Uani 1 1 d . . . . .
H34 H 0.457157 0.649571 0.434831 0.048 Uiso 1 1 calc R U . . .
C35 C 0.36218(12) 0.59783(10) 0.40171(8) 0.0336(5) Uani 1 1 d . . . . .
H35 H 0.329792 0.634997 0.393198 0.040 Uiso 1 1 calc R U . . .
C36 C 0.33546(11) 0.53388(10) 0.39042(8) 0.0273(4) Uani 1 1 d . . . . .
H36 H 0.283780 0.527920 0.374343 0.033 Uiso 1 1 calc R U . . .
C42 C 0.49685(10) 0.42725(10) 0.43347(7) 0.0258(4) Uani 1 1 d . . . . .
C43 C 0.57352(11) 0.42709(11) 0.44510(8) 0.0353(5) Uani 1 1 d . . . . .
H43 H 0.600072 0.467603 0.447540 0.042 Uiso 1 1 calc R U . . .
C44 C 0.61022(12) 0.36680(13) 0.45302(9) 0.0433(6) Uani 1 1 d . . . . .
H44 H 0.662307 0.365247 0.459749 0.052 Uiso 1 1 calc R U . . .
C45 C 0.57087(12) 0.30934(12) 0.45107(9) 0.0413(6) Uani 1 1 d . . . . .
H45 H 0.595346 0.267548 0.457267 0.050 Uiso 1 1 calc R U . . .
C46 C 0.49498(12) 0.31312(11) 0.43996(8) 0.0339(5) Uani 1 1 d . . . . .
H46 H 0.467948 0.273178 0.439090 0.041 Uiso 1 1 calc R U . . .
N1 N 0.34004(8) 0.35009(8) 0.32198(6) 0.0233(3) Uani 1 1 d . . . . .
N11 N 0.22565(8) 0.39120(8) 0.36075(6) 0.0255(3) Uani 1 1 d . . . . .
N21 N 0.31223(9) 0.27709(8) 0.39984(6) 0.0293(4) Uani 1 1 d . . . . .
N31 N 0.37892(8) 0.47974(8) 0.40102(6) 0.0228(3) Uani 1 1 d . . . . .
N41 N 0.45813(9) 0.37048(8) 0.43039(6) 0.0250(3) Uani 1 1 d . . . . .
B1 B 0.15764(13) 0.36908(11) 0.10437(9) 0.0272(5) Uani 1 1 d D . . . .
C51 C 0.19713(17) 0.30197(12) 0.13610(10) 0.0279(7) Uani 0.874(6) 1 d D U P A 1
C52 C 0.26866(16) 0.28184(13) 0.13773(10) 0.0311(7) Uani 0.874(6) 1 d D U P A 1
H52 H 0.292675 0.305372 0.117084 0.037 Uiso 0.874(6) 1 calc R U P A 1
C53 C 0.30600(19) 0.22912(12) 0.16810(10) 0.0384(8) Uani 0.874(6) 1 d D U P A 1
H53 H 0.354295 0.217317 0.167921 0.046 Uiso 0.874(6) 1 calc R U P A 1
C54 C 0.2722(2) 0.19395(13) 0.19864(10) 0.0430(9) Uani 0.874(6) 1 d D U P A 1
H54 H 0.297331 0.157958 0.219511 0.052 Uiso 0.874(6) 1 calc R U P A 1
C55 C 0.2022(2) 0.21124(15) 0.19865(11) 0.0428(10) Uani 0.874(6) 1 d D U P A 1
H55 H 0.178809 0.187259 0.219447 0.051 Uiso 0.874(6) 1 calc R U P A 1
C56 C 0.1656(2) 0.26459(13) 0.16772(10) 0.0343(7) Uani 0.874(6) 1 d D U P A 1
H56 H 0.117350 0.275933 0.168195 0.041 Uiso 0.874(6) 1 calc R U P A 1
C51' C 0.1783(12) 0.3012(6) 0.1395(6) 0.030(3) Uani 0.126(6) 1 d D U P A 2
C52' C 0.2481(12) 0.2772(8) 0.1464(7) 0.034(3) Uani 0.126(6) 1 d D U P A 2
H52' H 0.278017 0.297631 0.128392 0.041 Uiso 0.126(6) 1 calc R U P A 2
C53' C 0.2767(13) 0.2226(9) 0.1798(7) 0.039(3) Uani 0.126(6) 1 d D U P A 2
H53' H 0.324932 0.205034 0.185244 0.047 Uiso 0.126(6) 1 calc R U P A 2
C54' C 0.2284(15) 0.1978(9) 0.2033(7) 0.042(3) Uani 0.126(6) 1 d D U P A 2
H54' H 0.245192 0.161118 0.226120 0.050 Uiso 0.126(6) 1 calc R U P A 2
C55' C 0.1584(14) 0.2202(8) 0.1975(6) 0.042(3) Uani 0.126(6) 1 d D U P A 2
H55' H 0.128965 0.199326 0.215699 0.050 Uiso 0.126(6) 1 calc R U P A 2
C56' C 0.1304(12) 0.2744(8) 0.1644(6) 0.033(3) Uani 0.126(6) 1 d D U P A 2
H56' H 0.082110 0.291601 0.159179 0.040 Uiso 0.126(6) 1 calc R U P A 2
C61 C 0.06741(12) 0.36582(11) 0.07706(8) 0.0314(5) Uani 1 1 d . . . . .
C62 C 0.02657(13) 0.30724(13) 0.06421(9) 0.0449(6) Uani 1 1 d . . . . .
H62 H 0.050649 0.266016 0.075453 0.054 Uiso 1 1 calc R U . . .
C63 C -0.04846(15) 0.30702(16) 0.03540(11) 0.0566(7) Uani 1 1 d . . . . .
H63 H -0.074616 0.266154 0.027402 0.068 Uiso 1 1 calc R U . . .
C64 C -0.08464(14) 0.36639(17) 0.01854(10) 0.0579(8) Uani 1 1 d . . . . .
H64 H -0.135756 0.366440 -0.000932 0.069 Uiso 1 1 calc R U . . .
C65 C -0.04633(13) 0.42548(15) 0.03004(9) 0.0496(6) Uani 1 1 d . . . . .
H65 H -0.070735 0.466473 0.018443 0.059 Uiso 1 1 calc R U . . .
C66 C 0.02813(12) 0.42454(12) 0.05869(8) 0.0378(5) Uani 1 1 d . . . . .
H66 H 0.053821 0.465672 0.066264 0.045 Uiso 1 1 calc R U . . .
C71 C 0.18641(10) 0.38077(10) 0.05366(8) 0.0269(4) Uani 1 1 d . . . . .
C72 C 0.18765(11) 0.32726(10) 0.02064(8) 0.0304(4) Uani 1 1 d . . . . .
H72 H 0.179405 0.283765 0.031390 0.037 Uiso 1 1 calc R U . . .
C73 C 0.20033(12) 0.33465(13) -0.02693(9) 0.0402(5) Uani 1 1 d . . . . .
H73 H 0.199907 0.296921 -0.048185 0.048 Uiso 1 1 calc R U . . .
C74 C 0.21355(12) 0.39711(14) -0.04318(10) 0.0470(6) Uani 1 1 d . . . . .
H74 H 0.221641 0.402831 -0.075885 0.056 Uiso 1 1 calc R U . . .
C75 C 0.21490(12) 0.45095(13) -0.01163(10) 0.0465(6) Uani 1 1 d . . . . .
H75 H 0.225348 0.493893 -0.022205 0.056 Uiso 1 1 calc R U . . .
C76 C 0.20106(11) 0.44316(11) 0.03587(9) 0.0370(5) Uani 1 1 d . . . . .
H76 H 0.201592 0.481272 0.056760 0.044 Uiso 1 1 calc R U . . .
C81 C 0.18115(12) 0.42916(10) 0.14790(8) 0.0323(5) Uani 1 1 d . . . . .
C82 C 0.25151(13) 0.45844(10) 0.16225(9) 0.0397(5) Uani 1 1 d . . . . .
H82 H 0.285021 0.445731 0.144217 0.048 Uiso 1 1 calc R U . . .
C83 C 0.27423(15) 0.50540(11) 0.20190(10) 0.0513(7) Uani 1 1 d . . . . .
H83 H 0.322284 0.524350 0.210246 0.062 Uiso 1 1 calc R U . . .
C84 C 0.22740(17) 0.52431(12) 0.22887(10) 0.0587(8) Uani 1 1 d . . . . .
H84 H 0.243010 0.556141 0.256094 0.070 Uiso 1 1 calc R U . . .
C85 C 0.15805(17) 0.49726(13) 0.21654(10) 0.0580(8) Uani 1 1 d . . . . .
H85 H 0.125373 0.510383 0.235127 0.070 Uiso 1 1 calc R U . . .
C86 C 0.13516(14) 0.44999(12) 0.17629(9) 0.0422(6) Uani 1 1 d . . . . .
H86 H 0.086829 0.431678 0.168185 0.051 Uiso 1 1 calc R U . . .
C1S C 0.5052(4) 0.1101(4) 0.4160(3) 0.0644(18) Uani 0.778(10) 1 d D U P B 1
H1S1 H 0.552035 0.097451 0.442020 0.097 Uiso 0.778(10) 1 calc R U P B 1
H1S2 H 0.470794 0.072484 0.409622 0.097 Uiso 0.778(10) 1 calc R U P B 1
H1S3 H 0.483684 0.147995 0.429025 0.097 Uiso 0.778(10) 1 calc R U P B 1
C2S C 0.5188(2) 0.1286(3) 0.3675(2) 0.0578(12) Uani 0.778(10) 1 d D U P B 1
C3S C 0.5456(5) 0.0762(5) 0.3378(4) 0.095(3) Uani 0.778(10) 1 d D U P B 1
H3S1 H 0.541021 0.092736 0.302829 0.142 Uiso 0.778(10) 1 calc R U P B 1
H3S2 H 0.515672 0.035904 0.335102 0.142 Uiso 0.778(10) 1 calc R U P B 1
H3S3 H 0.597596 0.065882 0.356212 0.142 Uiso 0.778(10) 1 calc R U P B 1
O1S O 0.5089(3) 0.1853(2) 0.3510(2) 0.0784(14) Uani 0.778(10) 1 d D U P B 1
C1S' C 0.4896(18) 0.1186(17) 0.4086(9) 0.069(6) Uani 0.222(10) 1 d D U P B 2
H1S4 H 0.507767 0.160509 0.426508 0.104 Uiso 0.222(10) 1 calc R U P B 2
H1S5 H 0.516369 0.081330 0.429541 0.104 Uiso 0.222(10) 1 calc R U P B 2
H1S6 H 0.436596 0.114104 0.403783 0.104 Uiso 0.222(10) 1 calc R U P B 2
C2S' C 0.5019(9) 0.1182(8) 0.3576(8) 0.067(3) Uani 0.222(10) 1 d D U P B 2
C3S' C 0.5519(17) 0.0661(14) 0.3466(13) 0.062(5) Uani 0.222(10) 1 d D U P B 2
H3S4 H 0.521946 0.032338 0.323192 0.092 Uiso 0.222(10) 1 calc R U P B 2
H3S5 H 0.580840 0.045063 0.379343 0.092 Uiso 0.222(10) 1 calc R U P B 2
H3S6 H 0.585536 0.086919 0.330092 0.092 Uiso 0.222(10) 1 calc R U P B 2
O1S' O 0.4710(10) 0.1604(8) 0.3255(7) 0.083(4) Uani 0.222(10) 1 d D U P B 2
O1W O 0.500000 0.2248(5) 0.250000 0.112(5) Uani 0.419(11) 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N41 2.1260(16) . ?
Co1 N31 2.1337(15) . ?
Co1 N21 2.1394(16) . ?
Co1 N11 2.1430(16) . ?
Co1 N1 2.2579(15) . ?
Co1 Cl1 2.3827(6) . ?
S1 C1 1.807(2) . ?
S1 S1 2.0298(12) 2_655 ?
C1 C2 1.533(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.486(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.491(2) . ?
C3 C12 1.497(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.487(2) . ?
C4 C22 1.501(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C12 N11 1.345(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 N11 1.345(2) . ?
C16 H16 0.9500 . ?
C22 N21 1.346(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 N21 1.342(3) . ?
C26 H26 0.9500 . ?
C32 N31 1.348(2) . ?
C32 C33 1.385(3) . ?
C32 C42 1.477(3) . ?
C33 C34 1.377(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 N31 1.343(2) . ?
C36 H36 0.9500 . ?
C42 N41 1.347(2) . ?
C42 C43 1.392(3) . ?
C43 C44 1.382(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(3) . ?
C45 H45 0.9500 . ?
C46 N41 1.333(2) . ?
C46 H46 0.9500 . ?
B1 C51' 1.639(9) . ?
B1 C71 1.643(3) . ?
B1 C61 1.644(3) . ?
B1 C81 1.648(3) . ?
B1 C51 1.649(3) . ?
C51 C56 1.404(4) . ?
C51 C52 1.406(4) . ?
C52 C53 1.392(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.404(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C51' C52' 1.368(16) . ?
C51' C56' 1.398(16) . ?
C52' C53' 1.417(16) . ?
C52' H52' 0.9500 . ?
C53' C54' 1.364(18) . ?
C53' H53' 0.9500 . ?
C54' C55' 1.368(18) . ?
C54' H54' 0.9500 . ?
C55' C56' 1.405(16) . ?
C55' H55' 0.9500 . ?
C56' H56' 0.9500 . ?
C61 C62 1.394(3) . ?
C61 C66 1.403(3) . ?
C62 C63 1.396(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.402(3) . ?
C71 C72 1.403(3) . ?
C72 C73 1.387(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.373(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.395(3) . ?
C81 C82 1.401(3) . ?
C82 C83 1.392(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.369(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.368(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.407(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C1S C2S 1.460(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.217(5) . ?
C2S C3S 1.507(7) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C1S' C2S' 1.467(16) . ?
C1S' H1S4 0.9800 . ?
C1S' H1S5 0.9800 . ?
C1S' H1S6 0.9800 . ?
C2S' O1S' 1.224(15) . ?
C2S' C3S' 1.507(15) . ?
C3S' H3S4 0.9800 . ?
C3S' H3S5 0.9800 . ?
C3S' H3S6 0.9800 . ?

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
N41 Co1 N31 76.67(6) . . ?
N41 Co1 N21 98.72(6) . . ?
N31 Co1 N21 173.22(6) . . ?
N41 Co1 N11 169.31(6) . . ?
N31 Co1 N11 100.87(6) . . ?
N21 Co1 N11 82.73(6) . . ?
N41 Co1 N1 90.41(6) . . ?
N31 Co1 N1 97.58(6) . . ?
N21 Co1 N1 77.32(6) . . ?
N11 Co1 N1 79.53(6) . . ?
N41 Co1 Cl1 93.03(5) . . ?
N31 Co1 Cl1 90.46(4) . . ?
N21 Co1 Cl1 94.79(5) . . ?
N11 Co1 Cl1 97.42(5) . . ?
N1 Co1 Cl1 171.79(4) . . ?
C1 S1 S1 103.37(8) . 2_655 ?
C2 C1 S1 111.14(14) . . ?
C2 C1 H1A 109.4 . . ?
S1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
S1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 114.69(16) . . ?
N1 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 C12 113.95(16) . . ?
N1 C3 H3A 108.8 . . ?
C12 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C12 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C22 111.10(16) . . ?
N1 C4 H4A 109.4 . . ?
C22 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C22 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N11 C12 C13 121.63(19) . . ?
N11 C12 C3 117.91(17) . . ?
C13 C12 C3 120.40(19) . . ?
C12 C13 C14 119.0(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N11 C16 C15 122.8(2) . . ?
N11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N21 C22 C23 121.3(2) . . ?
N21 C22 C4 116.20(17) . . ?
C23 C22 C4 122.49(19) . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.4(2) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N21 C26 C25 122.6(2) . . ?
N21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N31 C32 C33 121.95(18) . . ?
N31 C32 C42 115.02(16) . . ?
C33 C32 C42 123.02(18) . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.3(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 118.28(19) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
N31 C36 C35 123.26(19) . . ?
N31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
N41 C42 C43 121.72(18) . . ?
N41 C42 C32 115.34(16) . . ?
C43 C42 C32 122.94(18) . . ?
C44 C43 C42 118.7(2) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C45 C44 C43 119.4(2) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 118.9(2) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
N41 C46 C45 122.7(2) . . ?
N41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C2 N1 C4 110.18(14) . . ?
C2 N1 C3 109.71(15) . . ?
C4 N1 C3 110.74(15) . . ?
C2 N1 Co1 113.41(11) . . ?
C4 N1 Co1 104.56(11) . . ?
C3 N1 Co1 108.14(11) . . ?
C16 N11 C12 118.40(17) . . ?
C16 N11 Co1 123.88(13) . . ?
C12 N11 Co1 113.88(12) . . ?
C26 N21 C22 118.84(18) . . ?
C26 N21 Co1 124.78(14) . . ?
C22 N21 Co1 115.69(13) . . ?
C36 N31 C32 117.87(17) . . ?
C36 N31 Co1 125.17(13) . . ?
C32 N31 Co1 115.28(12) . . ?
C46 N41 C42 118.53(17) . . ?
C46 N41 Co1 125.27(14) . . ?
C42 N41 Co1 115.88(12) . . ?
C51' B1 C71 121.3(7) . . ?
C51' B1 C61 104.8(8) . . ?
C71 B1 C61 101.76(16) . . ?
C51' B1 C81 103.6(7) . . ?
C71 B1 C81 113.80(16) . . ?
C61 B1 C81 111.24(17) . . ?
C71 B1 C51 109.56(19) . . ?
C61 B1 C51 116.29(18) . . ?
C81 B1 C51 104.54(17) . . ?
C56 C51 C52 114.7(2) . . ?
C56 C51 B1 122.9(2) . . ?
C52 C51 B1 122.1(2) . . ?
C53 C52 C51 123.2(3) . . ?
C53 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C54 C53 C52 119.5(3) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 119.9(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 119.5(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C51 123.0(3) . . ?
C55 C56 H56 118.5 . . ?
C51 C56 H56 118.5 . . ?
C52' C51' C56' 123.2(12) . . ?
C52' C51' B1 114.8(13) . . ?
C56' C51' B1 121.6(13) . . ?
C51' C52' C53' 121.6(15) . . ?
C51' C52' H52' 119.2 . . ?
C53' C52' H52' 119.2 . . ?
C54' C53' C52' 113.5(16) . . ?
C54' C53' H53' 123.2 . . ?
C52' C53' H53' 123.2 . . ?
C53' C54' C55' 126.8(19) . . ?
C53' C54' H54' 116.6 . . ?
C55' C54' H54' 116.6 . . ?
C54' C55' C56' 119.4(17) . . ?
C54' C55' H55' 120.3 . . ?
C56' C55' H55' 120.3 . . ?
C51' C56' C55' 115.5(15) . . ?
C51' C56' H56' 122.2 . . ?
C55' C56' H56' 122.2 . . ?
C62 C61 C66 115.4(2) . . ?
C62 C61 B1 124.6(2) . . ?
C66 C61 B1 119.42(18) . . ?
C61 C62 C63 122.3(3) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 119.8(2) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 119.4(3) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C61 123.2(2) . . ?
C65 C66 H66 118.4 . . ?
C61 C66 H66 118.4 . . ?
C76 C71 C72 115.1(2) . . ?
C76 C71 B1 124.56(19) . . ?
C72 C71 B1 119.77(17) . . ?
C73 C72 C71 123.3(2) . . ?
C73 C72 H72 118.3 . . ?
C71 C72 H72 118.3 . . ?
C74 C73 C72 119.6(2) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C75 C74 C73 119.4(2) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 120.6(2) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 122.0(2) . . ?
C75 C76 H76 119.0 . . ?
C71 C76 H76 119.0 . . ?
C86 C81 C82 115.5(2) . . ?
C86 C81 B1 122.4(2) . . ?
C82 C81 B1 121.92(19) . . ?
C83 C82 C81 122.6(2) . . ?
C83 C82 H82 118.7 . . ?
C81 C82 H82 118.7 . . ?
C84 C83 C82 120.1(3) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C85 C84 C83 119.8(2) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.0(3) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 122.1(2) . . ?
C81 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
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 121.1(5) . . ?
O1S C2S C3S 120.0(6) . . ?
C1S C2S C3S 118.9(6) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 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 . . ?
O1S' C2S' C1S' 118.7(18) . . ?
O1S' C2S' C3S' 122(2) . . ?
C1S' C2S' C3S' 118.9(18) . . ?
C2S' C3S' H3S4 109.5 . . ?
C2S' C3S' H3S5 109.5 . . ?
H3S4 C3S' H3S5 109.5 . . ?
C2S' C3S' H3S6 109.5 . . ?
H3S4 C3S' H3S6 109.5 . . ?
H3S5 C3S' H3S6 109.5 . . ?

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
S1 S1 C1 C2 63.50(15) 2_655 . . . ?
S1 C1 C2 N1 167.29(14) . . . . ?
N1 C3 C12 N11 30.2(3) . . . . ?
N1 C3 C12 C13 -152.3(2) . . . . ?
N11 C12 C13 C14 1.7(4) . . . . ?
C3 C12 C13 C14 -175.6(3) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C13 C14 C15 C16 -2.6(5) . . . . ?
C14 C15 C16 N11 2.1(4) . . . . ?
N1 C4 C22 N21 -34.8(2) . . . . ?
N1 C4 C22 C23 145.9(2) . . . . ?
N21 C22 C23 C24 1.7(3) . . . . ?
C4 C22 C23 C24 -179.0(2) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C24 C25 C26 N21 0.7(4) . . . . ?
N31 C32 C33 C34 -0.5(3) . . . . ?
C42 C32 C33 C34 -179.72(19) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C33 C34 C35 C36 1.7(3) . . . . ?
C34 C35 C36 N31 -0.8(3) . . . . ?
N31 C32 C42 N41 -14.5(2) . . . . ?
C33 C32 C42 N41 164.72(18) . . . . ?
N31 C32 C42 C43 165.10(18) . . . . ?
C33 C32 C42 C43 -15.6(3) . . . . ?
N41 C42 C43 C44 0.8(3) . . . . ?
C32 C42 C43 C44 -178.84(19) . . . . ?
C42 C43 C44 C45 -2.3(3) . . . . ?
C43 C44 C45 C46 1.5(3) . . . . ?
C44 C45 C46 N41 0.8(3) . . . . ?
C1 C2 N1 C4 58.3(2) . . . . ?
C1 C2 N1 C3 -63.9(2) . . . . ?
C1 C2 N1 Co1 175.06(13) . . . . ?
C22 C4 N1 C2 163.62(16) . . . . ?
C22 C4 N1 C3 -74.82(19) . . . . ?
C22 C4 N1 Co1 41.43(17) . . . . ?
C12 C3 N1 C2 -142.01(17) . . . . ?
C12 C3 N1 C4 96.15(19) . . . . ?
C12 C3 N1 Co1 -17.86(19) . . . . ?
C15 C16 N11 C12 0.3(3) . . . . ?
C15 C16 N11 Co1 -156.3(2) . . . . ?
C13 C12 N11 C16 -2.2(3) . . . . ?
C3 C12 N11 C16 175.20(18) . . . . ?
C13 C12 N11 Co1 156.6(2) . . . . ?
C3 C12 N11 Co1 -26.0(2) . . . . ?
C25 C26 N21 C22 1.2(3) . . . . ?
C25 C26 N21 Co1 171.26(17) . . . . ?
C23 C22 N21 C26 -2.4(3) . . . . ?
C4 C22 N21 C26 178.23(18) . . . . ?
C23 C22 N21 Co1 -173.38(17) . . . . ?
C4 C22 N21 Co1 7.3(2) . . . . ?
C35 C36 N31 C32 -0.6(3) . . . . ?
C35 C36 N31 Co1 163.85(15) . . . . ?
C33 C32 N31 C36 1.3(3) . . . . ?
C42 C32 N31 C36 -179.40(16) . . . . ?
C33 C32 N31 Co1 -164.68(15) . . . . ?
C42 C32 N31 Co1 14.6(2) . . . . ?
C45 C46 N41 C42 -2.3(3) . . . . ?
C45 C46 N41 Co1 170.93(16) . . . . ?
C43 C42 N41 C46 1.5(3) . . . . ?
C32 C42 N41 C46 -178.84(17) . . . . ?
C43 C42 N41 Co1 -172.38(15) . . . . ?
C32 C42 N41 Co1 7.3(2) . . . . ?
C71 B1 C51 C56 -155.17(18) . . . . ?
C61 B1 C51 C56 -40.5(3) . . . . ?
C81 B1 C51 C56 82.5(2) . . . . ?
C71 B1 C51 C52 31.5(2) . . . . ?
C61 B1 C51 C52 146.16(16) . . . . ?
C81 B1 C51 C52 -90.8(2) . . . . ?
C56 C51 C52 C53 -0.01(11) . . . . ?
B1 C51 C52 C53 173.8(2) . . . . ?
C51 C52 C53 C54 -0.04(12) . . . . ?
C52 C53 C54 C55 0.1(2) . . . . ?
C53 C54 C55 C56 -0.1(3) . . . . ?
C54 C55 C56 C51 0.1(3) . . . . ?
C52 C51 C56 C55 0.0(2) . . . . ?
B1 C51 C56 C55 -173.8(2) . . . . ?
C71 B1 C51' C52' 37.5(11) . . . . ?
C61 B1 C51' C52' 151.6(7) . . . . ?
C81 B1 C51' C52' -91.8(8) . . . . ?
C71 B1 C51' C56' -148.4(7) . . . . ?
C61 B1 C51' C56' -34.4(10) . . . . ?
C81 B1 C51' C56' 82.3(10) . . . . ?
C56' C51' C52' C53' 0.02(15) . . . . ?
B1 C51' C52' C53' 174.0(13) . . . . ?
C51' C52' C53' C54' -0.01(14) . . . . ?
C52' C53' C54' C55' 0.0(4) . . . . ?
C53' C54' C55' C56' -0.1(5) . . . . ?
C52' C51' C56' C55' -0.1(3) . . . . ?
B1 C51' C56' C55' -173.6(14) . . . . ?
C54' C55' C56' C51' 0.1(4) . . . . ?
C51' B1 C61 C62 -29.9(7) . . . . ?
C71 B1 C61 C62 97.3(2) . . . . ?
C81 B1 C61 C62 -141.2(2) . . . . ?
C51 B1 C61 C62 -21.7(3) . . . . ?
C51' B1 C61 C66 158.9(7) . . . . ?
C71 B1 C61 C66 -73.9(2) . . . . ?
C81 B1 C61 C66 47.6(2) . . . . ?
C51 B1 C61 C66 167.2(2) . . . . ?
C66 C61 C62 C63 -0.5(3) . . . . ?
B1 C61 C62 C63 -172.0(2) . . . . ?
C61 C62 C63 C64 0.1(4) . . . . ?
C62 C63 C64 C65 0.3(4) . . . . ?
C63 C64 C65 C66 -0.3(4) . . . . ?
C64 C65 C66 C61 -0.1(3) . . . . ?
C62 C61 C66 C65 0.5(3) . . . . ?
B1 C61 C66 C65 172.5(2) . . . . ?
C51' B1 C71 C76 -150.3(8) . . . . ?
C61 B1 C71 C76 94.1(2) . . . . ?
C81 B1 C71 C76 -25.7(3) . . . . ?
C51 B1 C71 C76 -142.3(2) . . . . ?
C51' B1 C71 C72 38.8(9) . . . . ?
C61 B1 C71 C72 -76.7(2) . . . . ?
C81 B1 C71 C72 163.50(17) . . . . ?
C51 B1 C71 C72 46.9(2) . . . . ?
C76 C71 C72 C73 -1.7(3) . . . . ?
B1 C71 C72 C73 169.96(19) . . . . ?
C71 C72 C73 C74 0.9(3) . . . . ?
C72 C73 C74 C75 0.8(3) . . . . ?
C73 C74 C75 C76 -1.7(3) . . . . ?
C74 C75 C76 C71 0.9(3) . . . . ?
C72 C71 C76 C75 0.8(3) . . . . ?
B1 C71 C76 C75 -170.45(19) . . . . ?
C51' B1 C81 C86 -81.9(8) . . . . ?
C71 B1 C81 C86 144.4(2) . . . . ?
C61 B1 C81 C86 30.1(3) . . . . ?
C51 B1 C81 C86 -96.1(2) . . . . ?
C51' B1 C81 C82 92.0(8) . . . . ?
C71 B1 C81 C82 -41.7(3) . . . . ?
C61 B1 C81 C82 -155.89(19) . . . . ?
C51 B1 C81 C82 77.8(2) . . . . ?
C86 C81 C82 C83 -0.3(3) . . . . ?
B1 C81 C82 C83 -174.7(2) . . . . ?
C81 C82 C83 C84 0.5(3) . . . . ?
C82 C83 C84 C85 -0.4(4) . . . . ?
C83 C84 C85 C86 0.2(4) . . . . ?
C82 C81 C86 C85 0.1(3) . . . . ?
B1 C81 C86 C85 174.4(2) . . . . ?
C84 C85 C86 C81 0.0(4) . . . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.053




