# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2128539'
loop_
_audit_author_name
_audit_author_address
'Zihan Li '
;Xian Jiaotong University
China
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H98 Cr S2'
_chemical_formula_sum            'C72 H98 Cr S2'
_chemical_formula_weight         1079.62
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.431(3)
_cell_length_b                   11.687(3)
_cell_length_c                   14.658(4)
_cell_angle_alpha                72.627(3)
_cell_angle_beta                 83.920(4)
_cell_angle_gamma                79.138(4)
_cell_volume                     1672.5(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7317
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0751 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8605.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.621
_exptl_crystal_size_mid          0.442
_exptl_crystal_size_min          0.237
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25162
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.700
_diffrn_reflns_theta_min         1.458
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5434
_reflns_number_total             7623
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7623
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.040
_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)+(0.1156P)²+0.3870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1896
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C0AA
 1.52 with sigma of 0.01
 C2AA-C1AA
 2.35 with sigma of 0.02
 C40-C1AA \\sim C40-C0AA \\sim C40-C2AA
 with sigma of 0.01
 C40-C2AA \\sim C40-C19 \\sim C40-C1AA \\sim C40-C0AA
 with sigma of 0.01
 C2AA-C1AA \\sim C19-C0AA
 with sigma of 0.01
 C0AA-C1AA \\sim C19-C2AA
 with sigma of 0.01
 H40-H19A \\sim H49-H39B
 with sigma of 0.01
3. Rigid bond restraints
 C19, C2AA, C40, C1AA, C0AA, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2AA \\sim C19 \\sim C40 \\sim C1AA \\sim C0AA \\sim C28: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H40A)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2AA)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(H40)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C40(H40), C40(H40A), C43(H43), C45(H45), C46(H46), C49(H49)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C22(H22), C31(H31), C32(H32), C33(H33), C38(H38)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C48(H48A,H48B,H48C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C0AA(H0AA,H0AB,H0AC),
 C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cr1 Cr 0.0000 0.0000 1.0000 0.03652(16) Uani 1 2 d S T P . .
S2 S 0.06982(7) 0.09394(5) 0.84184(4) 0.0503(2) Uani 1 1 d . . . . .
C1 C 0.04344(19) 0.25041(18) 0.83013(14) 0.0346(4) Uani 1 1 d . . . . .
C3 C 0.1229(2) 0.29262(19) 0.65386(15) 0.0367(5) Uani 1 1 d . . . . .
C5 C -0.0408(2) 0.21853(19) 1.00656(15) 0.0348(4) Uani 1 1 d . . . . .
C6 C 0.0520(2) 0.18455(19) 1.07922(15) 0.0367(5) Uani 1 1 d . . . . .
C7 C -0.0050(2) 0.29544(19) 0.90833(15) 0.0364(5) Uani 1 1 d . . . . .
C11 C 0.0354(2) 0.2839(2) 0.59054(16) 0.0426(5) Uani 1 1 d . . . . .
C12 C -0.1760(2) 0.2181(2) 1.03435(16) 0.0401(5) Uani 1 1 d . . . . .
C14 C -0.2143(2) 0.1943(2) 1.13144(17) 0.0461(5) Uani 1 1 d . . . . .
H14 H -0.3042 0.1935 1.1501 0.055 Uiso 1 1 calc R . . . .
C15 C 0.0056(2) 0.1629(2) 1.17469(16) 0.0446(5) Uani 1 1 d . . . . .
H15 H 0.0669 0.1414 1.2230 0.054 Uiso 1 1 calc R . . . .
C17 C 0.0715(2) 0.33284(19) 0.74093(15) 0.0363(5) Uani 1 1 d . . . . .
C20 C 0.2580(2) 0.2736(2) 0.63197(16) 0.0431(5) Uani 1 1 d . . . . .
C22 C 0.0049(3) 0.5010(2) 0.80932(19) 0.0564(7) Uani 1 1 d . . . . .
H22 H -0.0077 0.5858 0.8022 0.068 Uiso 1 1 calc R . . . .
C23 C 0.1971(2) 0.1823(2) 1.05315(18) 0.0448(5) Uani 1 1 d . . . . .
H23 H 0.2146 0.1705 0.9879 0.054 Uiso 1 1 calc R . . . .
C26 C 0.2185(3) 0.2480(3) 0.47846(18) 0.0509(6) Uani 1 1 d . . . . .
C28 C -0.1265(2) 0.1716(2) 1.20162(17) 0.0483(6) Uani 1 1 d . U . . .
C29 C -0.1864(3) 0.4046(3) 0.5412(2) 0.0710(8) Uani 1 1 d . . . . .
H29A H -0.1504 0.4785 0.5347 0.106 Uiso 1 1 calc GR . . . .
H29B H -0.2788 0.4163 0.5629 0.106 Uiso 1 1 calc GR . . . .
H29C H -0.1783 0.3875 0.4791 0.106 Uiso 1 1 calc GR . . . .
C31 C 0.0858(3) 0.2623(2) 0.50363(17) 0.0501(6) Uani 1 1 d . . . . .
H31 H 0.0269 0.2572 0.4603 0.060 Uiso 1 1 calc R . . . .
C32 C -0.0230(2) 0.4203(2) 0.89691(17) 0.0474(6) Uani 1 1 d . . . . .
H32 H -0.0548 0.4505 0.9499 0.057 Uiso 1 1 calc R . . . .
C33 C 0.0512(3) 0.4567(2) 0.73261(18) 0.0493(6) Uani 1 1 d . . . . .
H33 H 0.0696 0.5122 0.6726 0.059 Uiso 1 1 calc R . . . .
C38 C 0.3029(2) 0.2522(3) 0.54445(18) 0.0520(6) Uani 1 1 d . . . . .
H38 H 0.3944 0.2401 0.5294 0.062 Uiso 1 1 calc R . . . .
C39 C 0.3285(4) 0.3416(4) 0.3196(2) 0.0949(12) Uani 1 1 d . . . . .
H39A H 0.2608 0.4142 0.3077 0.142 Uiso 1 1 calc GR . . . .
H39B H 0.3639 0.3277 0.2585 0.142 Uiso 1 1 calc DGR . . . .
H39C H 0.3989 0.3535 0.3534 0.142 Uiso 1 1 calc GR . . . .
C40 C -0.1745(4) 0.1583(3) 1.3057(2) 0.0785(9) Uani 1 1 d D U . . .
H40 H -0.1597 0.2341 1.3186 0.094 Uiso 0.182(5) 1 calc DR . . A 1
H40A H -0.0943 0.1473 1.3413 0.094 Uiso 0.818(5) 1 calc R . . A 2
C43 C -0.1108(2) 0.2976(3) 0.61429(19) 0.0582(7) Uani 1 1 d . . . . .
H43 H -0.1273 0.3137 0.6781 0.070 Uiso 1 1 calc R . . . .
C45 C 0.3558(3) 0.2765(3) 0.7012(2) 0.0591(7) Uani 1 1 d . . . . .
H45 H 0.3047 0.2908 0.7597 0.071 Uiso 1 1 calc R . . . .
C46 C -0.2784(2) 0.2495(3) 0.9604(2) 0.0562(7) Uani 1 1 d . . . . .
H46 H -0.2331 0.2414 0.8985 0.067 Uiso 1 1 calc R . . . .
C48 C 0.4331(4) 0.3803(4) 0.6600(3) 0.0968(12) Uani 1 1 d . . . . .
H48A H 0.4833 0.3698 0.6018 0.145 Uiso 1 1 calc GR . . . .
H48B H 0.4931 0.3802 0.7072 0.145 Uiso 1 1 calc GR . . . .
H48C H 0.3728 0.4578 0.6444 0.145 Uiso 1 1 calc GR . . . .
C49 C 0.2696(3) 0.2324(3) 0.3803(2) 0.0696(9) Uani 1 1 d . . . . .
H49 H 0.1922 0.2290 0.3469 0.084 Uiso 1 1 calc DR . . . .
C53 C 0.4460(4) 0.1525(4) 0.7327(3) 0.0962(13) Uani 1 1 d . . . . .
H53A H 0.3927 0.0881 0.7581 0.144 Uiso 1 1 calc GR . . . .
H53B H 0.5015 0.1529 0.7825 0.144 Uiso 1 1 calc GR . . . .
H53C H 0.5010 0.1377 0.6776 0.144 Uiso 1 1 calc GR . . . .
C54 C 0.3613(5) 0.1142(4) 0.3889(3) 0.1174(17) Uani 1 1 d . . . . .
H54A H 0.4373 0.1125 0.4236 0.176 Uiso 1 1 calc GR . . . .
H54B H 0.3904 0.1067 0.3248 0.176 Uiso 1 1 calc GR . . . .
H54C H 0.3161 0.0464 0.4239 0.176 Uiso 1 1 calc GR . . . .
C55 C -0.1621(4) 0.1795(4) 0.6218(3) 0.1048(15) Uani 1 1 d . . . . .
H55A H -0.1489 0.1627 0.5596 0.157 Uiso 1 1 calc GR . . . .
H55B H -0.2555 0.1890 0.6409 0.157 Uiso 1 1 calc GR . . . .
H55C H -0.1144 0.1119 0.6698 0.157 Uiso 1 1 calc GR . . . .
C56 C -0.3777(3) 0.1620(4) 0.9906(3) 0.0775(9) Uani 1 1 d . . . . .
H56A H -0.3312 0.0781 1.0098 0.116 Uiso 1 1 calc GR . . . .
H56B H -0.4314 0.1731 0.9367 0.116 Uiso 1 1 calc GR . . . .
H56C H -0.4339 0.1789 1.0446 0.116 Uiso 1 1 calc GR . . . .
C57 C -0.3504(4) 0.3809(3) 0.9439(3) 0.0916(12) Uani 1 1 d . . . . .
H57A H -0.3880 0.3931 1.0051 0.137 Uiso 1 1 calc GR . . . .
H57B H -0.4204 0.3961 0.9001 0.137 Uiso 1 1 calc GR . . . .
H57C H -0.2886 0.4373 0.9160 0.137 Uiso 1 1 calc GR . . . .
C64 C 0.2802(3) 0.0759(3) 1.1234(2) 0.0661(8) Uani 1 1 d . . . . .
H64A H 0.2806 0.0945 1.1842 0.099 Uiso 1 1 calc GR . . . .
H64B H 0.3700 0.0639 1.0961 0.099 Uiso 1 1 calc GR . . . .
H64C H 0.2430 0.0016 1.1344 0.099 Uiso 1 1 calc GR . . . .
C65 C 0.2398(3) 0.3023(3) 1.0499(3) 0.0744(9) Uani 1 1 d . . . . .
H65A H 0.1914 0.3693 1.0019 0.112 Uiso 1 1 calc GR . . . .
H65B H 0.3337 0.2974 1.0330 0.112 Uiso 1 1 calc GR . . . .
H65C H 0.2216 0.3168 1.1129 0.112 Uiso 1 1 calc GR . . . .
C0AA C -0.0963(14) 0.0583(12) 1.3748(8) 0.067(4) Uani 0.182(5) 1 d D U . A 1
H0AA H -0.0784 -0.0140 1.3518 0.100 Uiso 0.182(5) 1 calc GR . . A 1
H0AB H -0.1450 0.0399 1.4370 0.100 Uiso 0.182(5) 1 calc GR . . A 1
H0AC H -0.0136 0.0824 1.3817 0.100 Uiso 0.182(5) 1 calc GR . . A 1
C1AA C -0.2324(7) 0.0509(4) 1.3496(4) 0.125(2) Uani 0.818(5) 1 d D U . A 2
H1AA H -0.3051 0.0512 1.3123 0.188 Uiso 0.818(5) 1 calc GR . . A 2
H1AB H -0.2649 0.0500 1.4150 0.188 Uiso 0.818(5) 1 calc GR . . A 2
H1AC H -0.1665 -0.0215 1.3513 0.188 Uiso 0.818(5) 1 calc GR . . A 2
C2AA C -0.2578(4) 0.2707(4) 1.3190(3) 0.0742(12) Uani 0.818(5) 1 d D U . A 2
H2AA H -0.2079 0.3380 1.2981 0.111 Uiso 0.818(5) 1 calc GR . . A 2
H2AB H -0.2857 0.2579 1.3867 0.111 Uiso 0.818(5) 1 calc GR . . A 2
H2AC H -0.3349 0.2905 1.2808 0.111 Uiso 0.818(5) 1 calc GR . . A 2
C19 C -0.3147(8) 0.1598(18) 1.3210(15) 0.137(6) Uani 0.182(5) 1 d D U . A 1
H19A H -0.3373 0.1323 1.3898 0.206 Uiso 0.182(5) 1 calc DGR . . A 1
H19B H -0.3406 0.1054 1.2894 0.206 Uiso 0.182(5) 1 calc GR . . A 1
H19C H -0.3608 0.2427 1.2943 0.206 Uiso 0.182(5) 1 calc GR . . A 1


_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
Cr1 S2 2.3524(8) 2_557 ?
Cr1 S2 2.3524(8) . ?
S2 C1 1.756(2) . ?
C1 C7 1.408(3) . ?
C1 C17 1.413(3) . ?
C3 C11 1.406(3) . ?
C3 C17 1.502(3) . ?
C3 C20 1.402(3) . ?
C5 C6 1.432(3) . ?
C5 C7 1.503(3) . ?
C5 C12 1.426(3) . ?
C6 C15 1.396(3) . ?
C6 C23 1.518(3) . ?
C7 C32 1.397(3) . ?
C11 C31 1.401(3) . ?
C11 C43 1.517(3) . ?
C12 C14 1.395(3) . ?
C12 C46 1.520(3) . ?
C14 H14 0.9500 . ?
C14 C28 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C28 1.386(3) . ?
C17 C33 1.393(3) . ?
C20 C38 1.396(3) . ?
C20 C45 1.525(3) . ?
C22 H22 0.9500 . ?
C22 C32 1.387(4) . ?
C22 C33 1.379(4) . ?
C23 H23 1.0000 . ?
C23 C64 1.542(4) . ?
C23 C65 1.536(4) . ?
C26 C31 1.386(4) . ?
C26 C38 1.392(4) . ?
C26 C49 1.531(3) . ?
C28 C40 1.526(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C43 1.530(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C49 1.517(5) . ?
C40 H40 1.0000 . ?
C40 H40A 1.0000 . ?
C40 C0AA 1.472(6) . ?
C40 C1AA 1.441(5) . ?
C40 C2AA 1.485(4) . ?
C40 C19 1.454(8) . ?
C43 H43 1.0000 . ?
C43 C55 1.541(5) . ?
C45 H45 1.0000 . ?
C45 C48 1.522(5) . ?
C45 C53 1.542(5) . ?
C46 H46 1.0000 . ?
C46 C56 1.531(4) . ?
C46 C57 1.537(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C54 1.504(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
S2 Cr1 S2 179.999(17) 2_557 . ?
C1 S2 Cr1 105.90(7) . . ?
C7 C1 S2 121.12(15) . . ?
C7 C1 C17 119.26(19) . . ?
C17 C1 S2 119.62(16) . . ?
C11 C3 C17 119.92(19) . . ?
C20 C3 C11 120.2(2) . . ?
C20 C3 C17 119.70(19) . . ?
C6 C5 C7 118.93(18) . . ?
C12 C5 C6 119.07(19) . . ?
C12 C5 C7 118.23(19) . . ?
C5 C6 C23 120.99(19) . . ?
C15 C6 C5 118.5(2) . . ?
C15 C6 C23 120.3(2) . . ?
C1 C7 C5 124.89(18) . . ?
C32 C7 C1 119.63(19) . . ?
C32 C7 C5 115.48(19) . . ?
C3 C11 C43 121.5(2) . . ?
C31 C11 C3 118.5(2) . . ?
C31 C11 C43 119.9(2) . . ?
C5 C12 C46 121.4(2) . . ?
C14 C12 C5 118.6(2) . . ?
C14 C12 C46 120.0(2) . . ?
C12 C14 H14 118.7 . . ?
C28 C14 C12 122.7(2) . . ?
C28 C14 H14 118.7 . . ?
C6 C15 H15 118.8 . . ?
C28 C15 C6 122.5(2) . . ?
C28 C15 H15 118.8 . . ?
C1 C17 C3 122.72(19) . . ?
C33 C17 C1 119.1(2) . . ?
C33 C17 C3 118.14(18) . . ?
C3 C20 C45 121.5(2) . . ?
C38 C20 C3 118.8(2) . . ?
C38 C20 C45 119.7(2) . . ?
C32 C22 H22 120.4 . . ?
C33 C22 H22 120.4 . . ?
C33 C22 C32 119.3(2) . . ?
C6 C23 H23 108.0 . . ?
C6 C23 C64 111.5(2) . . ?
C6 C23 C65 111.9(2) . . ?
C64 C23 H23 108.0 . . ?
C65 C23 H23 108.0 . . ?
C65 C23 C64 109.4(2) . . ?
C31 C26 C38 117.5(2) . . ?
C31 C26 C49 121.0(2) . . ?
C38 C26 C49 121.4(2) . . ?
C14 C28 C15 118.3(2) . . ?
C14 C28 C40 120.7(2) . . ?
C15 C28 C40 121.1(2) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C43 C29 H29A 109.5 . . ?
C43 C29 H29B 109.5 . . ?
C43 C29 H29C 109.5 . . ?
C11 C31 H31 118.8 . . ?
C26 C31 C11 122.4(2) . . ?
C26 C31 H31 118.8 . . ?
C7 C32 H32 119.5 . . ?
C22 C32 C7 121.0(2) . . ?
C22 C32 H32 119.5 . . ?
C17 C33 H33 119.1 . . ?
C22 C33 C17 121.7(2) . . ?
C22 C33 H33 119.1 . . ?
C20 C38 H38 118.8 . . ?
C26 C38 C20 122.4(2) . . ?
C26 C38 H38 118.8 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C49 C39 H39A 109.5 . . ?
C49 C39 H39B 109.5 . . ?
C49 C39 H39C 109.5 . . ?
C28 C40 H40 105.0 . . ?
C28 C40 H40A 105.6 . . ?
C0AA C40 C28 113.7(5) . . ?
C0AA C40 H40 105.0 . . ?
C1AA C40 C28 113.6(3) . . ?
C1AA C40 H40A 105.6 . . ?
C1AA C40 C2AA 113.0(4) . . ?
C2AA C40 C28 112.5(3) . . ?
C2AA C40 H40A 105.6 . . ?
C19 C40 C28 112.9(9) . . ?
C19 C40 H40 105.0 . . ?
C19 C40 C0AA 114.0(7) . . ?
C11 C43 C29 112.0(2) . . ?
C11 C43 H43 107.9 . . ?
C11 C43 C55 111.0(3) . . ?
C29 C43 H43 107.9 . . ?
C29 C43 C55 110.1(3) . . ?
C55 C43 H43 107.9 . . ?
C20 C45 H45 107.4 . . ?
C20 C45 C53 110.5(3) . . ?
C48 C45 C20 112.1(3) . . ?
C48 C45 H45 107.4 . . ?
C48 C45 C53 111.9(3) . . ?
C53 C45 H45 107.4 . . ?
C12 C46 H46 108.2 . . ?
C12 C46 C56 111.0(2) . . ?
C12 C46 C57 111.5(2) . . ?
C56 C46 H46 108.2 . . ?
C56 C46 C57 109.5(3) . . ?
C57 C46 H46 108.2 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C26 C49 H49 106.9 . . ?
C39 C49 C26 111.1(3) . . ?
C39 C49 H49 106.9 . . ?
C54 C49 C26 111.9(3) . . ?
C54 C49 C39 112.8(3) . . ?
C54 C49 H49 106.9 . . ?
C45 C53 H53A 109.5 . . ?
C45 C53 H53B 109.5 . . ?
C45 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C43 C55 H55A 109.5 . . ?
C43 C55 H55B 109.5 . . ?
C43 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C46 C56 H56A 109.5 . . ?
C46 C56 H56B 109.5 . . ?
C46 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C46 C57 H57A 109.5 . . ?
C46 C57 H57B 109.5 . . ?
C46 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C23 C64 H64A 109.5 . . ?
C23 C64 H64B 109.5 . . ?
C23 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C23 C65 H65A 109.5 . . ?
C23 C65 H65B 109.5 . . ?
C23 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C40 C0AA H0AA 109.5 . . ?
C40 C0AA H0AB 109.5 . . ?
C40 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C40 C1AA H1AA 109.5 . . ?
C40 C1AA H1AB 109.5 . . ?
C40 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C40 C2AA H2AA 109.5 . . ?
C40 C2AA H2AB 109.5 . . ?
C40 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C40 C19 H19A 109.5 . . ?
C40 C19 H19B 109.5 . . ?
C40 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Cr1 S2 C1 C7 2.54(19) . . . . ?
Cr1 S2 C1 C17 -177.63(15) . . . . ?
S2 C1 C7 C5 -1.1(3) . . . . ?
S2 C1 C7 C32 179.03(18) . . . . ?
S2 C1 C17 C3 0.4(3) . . . . ?
S2 C1 C17 C33 -179.51(18) . . . . ?
C1 C7 C32 C22 0.7(4) . . . . ?
C1 C17 C33 C22 0.3(4) . . . . ?
C3 C11 C31 C26 0.7(4) . . . . ?
C3 C11 C43 C29 119.3(3) . . . . ?
C3 C11 C43 C55 -117.2(3) . . . . ?
C3 C17 C33 C22 -179.6(2) . . . . ?
C3 C20 C38 C26 -0.6(4) . . . . ?
C3 C20 C45 C48 -115.9(3) . . . . ?
C3 C20 C45 C53 118.6(3) . . . . ?
C5 C6 C15 C28 0.8(3) . . . . ?
C5 C6 C23 C64 -143.1(2) . . . . ?
C5 C6 C23 C65 94.0(3) . . . . ?
C5 C7 C32 C22 -179.2(2) . . . . ?
C5 C12 C14 C28 0.3(4) . . . . ?
C5 C12 C46 C56 137.1(2) . . . . ?
C5 C12 C46 C57 -100.5(3) . . . . ?
C6 C5 C7 C1 97.5(3) . . . . ?
C6 C5 C7 C32 -82.6(3) . . . . ?
C6 C5 C12 C14 5.2(3) . . . . ?
C6 C5 C12 C46 -178.1(2) . . . . ?
C6 C15 C28 C14 4.6(4) . . . . ?
C6 C15 C28 C40 -174.6(2) . . . . ?
C7 C1 C17 C3 -179.76(19) . . . . ?
C7 C1 C17 C33 0.3(3) . . . . ?
C7 C5 C6 C15 152.0(2) . . . . ?
C7 C5 C6 C23 -22.9(3) . . . . ?
C7 C5 C12 C14 -152.7(2) . . . . ?
C7 C5 C12 C46 24.0(3) . . . . ?
C11 C3 C17 C1 90.4(3) . . . . ?
C11 C3 C17 C33 -89.6(3) . . . . ?
C11 C3 C20 C38 3.3(3) . . . . ?
C11 C3 C20 C45 -177.1(2) . . . . ?
C12 C5 C6 C15 -5.8(3) . . . . ?
C12 C5 C6 C23 179.32(19) . . . . ?
C12 C5 C7 C1 -104.5(2) . . . . ?
C12 C5 C7 C32 75.3(3) . . . . ?
C12 C14 C28 C15 -5.2(4) . . . . ?
C12 C14 C28 C40 174.0(3) . . . . ?
C14 C12 C46 C56 -46.3(3) . . . . ?
C14 C12 C46 C57 76.1(3) . . . . ?
C14 C28 C40 C0AA 137.7(8) . . . . ?
C14 C28 C40 C1AA 67.8(5) . . . . ?
C14 C28 C40 C2AA -62.2(4) . . . . ?
C14 C28 C40 C19 5.8(9) . . . . ?
C15 C6 C23 C64 42.1(3) . . . . ?
C15 C6 C23 C65 -80.8(3) . . . . ?
C15 C28 C40 C0AA -43.1(9) . . . . ?
C15 C28 C40 C1AA -113.0(4) . . . . ?
C15 C28 C40 C2AA 117.0(3) . . . . ?
C15 C28 C40 C19 -175.0(9) . . . . ?
C17 C1 C7 C5 179.03(19) . . . . ?
C17 C1 C7 C32 -0.8(3) . . . . ?
C17 C3 C11 C31 171.4(2) . . . . ?
C17 C3 C11 C43 -8.4(3) . . . . ?
C17 C3 C20 C38 -171.5(2) . . . . ?
C17 C3 C20 C45 8.2(3) . . . . ?
C20 C3 C11 C31 -3.3(3) . . . . ?
C20 C3 C11 C43 176.9(2) . . . . ?
C20 C3 C17 C1 -94.8(3) . . . . ?
C20 C3 C17 C33 85.2(3) . . . . ?
C23 C6 C15 C28 175.8(2) . . . . ?
C31 C11 C43 C29 -60.5(3) . . . . ?
C31 C11 C43 C55 63.0(3) . . . . ?
C31 C26 C38 C20 -2.0(4) . . . . ?
C31 C26 C49 C39 112.3(3) . . . . ?
C31 C26 C49 C54 -120.6(4) . . . . ?
C32 C22 C33 C17 -0.5(4) . . . . ?
C33 C22 C32 C7 0.0(4) . . . . ?
C38 C20 C45 C48 63.7(3) . . . . ?
C38 C20 C45 C53 -61.8(4) . . . . ?
C38 C26 C31 C11 1.9(4) . . . . ?
C38 C26 C49 C39 -65.7(4) . . . . ?
C38 C26 C49 C54 61.4(4) . . . . ?
C43 C11 C31 C26 -179.5(3) . . . . ?
C45 C20 C38 C26 179.7(3) . . . . ?
C46 C12 C14 C28 -176.4(2) . . . . ?
C49 C26 C31 C11 -176.2(3) . . . . ?
C49 C26 C38 C20 176.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
