# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ZL315F23
_database_code_depnum_ccdc_archive 'CCDC 2032754'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-19 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         ?
_chemical_formula_sum            'C20 H19 Br Cr O6 S2'
_chemical_formula_weight         551.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.5092(2)
_cell_length_b                   10.8694(3)
_cell_length_c                   15.5717(3)
_cell_angle_alpha                100.253(2)
_cell_angle_beta                 102.100(2)
_cell_angle_gamma                108.802(3)
_cell_volume                     1134.26(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11548
_cell_measurement_theta_min      2.9860
_cell_measurement_theta_max      75.7550

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.211
_exptl_absorpt_coefficient_mu    8.230
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51242
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22103
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         72.101
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4462
_reflns_number_gt                4023
_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       'APEX III (Bruker AXS, 2016)'
_computing_cell_refinement       'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1363P)²+0.5412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4462
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1867
_refine_ls_wR_factor_gt          0.1827
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Br1 Br 0.75828(7) 0.38886(4) 0.61651(3) 0.0292(2) Uani 1 1 d . . . . .
Cr2 Cr 0.73955(11) 0.71906(7) 0.19716(5) 0.0252(2) Uani 1 1 d . . . . .
S9 S 0.74272(16) 0.43214(10) 0.38492(7) 0.0254(3) Uani 1 1 d . . . . .
S5 S 0.75880(17) 0.77371(10) 0.56352(7) 0.0277(3) Uani 1 1 d . . . . .
O12 O 0.7198(5) 0.8727(3) 0.3830(2) 0.0284(7) Uani 1 1 d . . . . .
O16 O 0.7392(5) 0.4267(3) 0.1897(2) 0.0298(7) Uani 1 1 d . . . . .
O23 O 0.7344(6) 0.9680(4) 0.1365(3) 0.0441(9) Uani 1 1 d . . . . .
O25 O 1.1809(6) 0.8357(4) 0.2862(3) 0.0471(9) Uani 1 1 d . . . . .
O27 O 0.2903(6) 0.5985(5) 0.1476(3) 0.0511(10) Uani 1 1 d . . . . .
O29 O 0.7808(8) 0.6601(4) 0.0059(3) 0.0581(12) Uani 1 1 d . . . . .
C3 C 0.7406(6) 0.6689(4) 0.3757(3) 0.0252(9) Uani 1 1 d . . . . .
C10 C 0.7369(7) 0.5510(4) 0.3238(3) 0.0264(9) Uani 1 1 d . . . . .
C4 C 0.7488(6) 0.6641(4) 0.4668(3) 0.0247(8) Uani 1 1 d . . . . .
C11 C 0.7307(6) 0.7703(4) 0.3276(3) 0.0260(9) Uani 1 1 d . . . . .
C15 C 0.7384(6) 0.5444(4) 0.2305(3) 0.0262(9) Uani 1 1 d . . . . .
C13 C 0.7042(8) 0.9876(4) 0.3510(3) 0.0336(10) Uani 1 1 d . . . . .
H13A H 0.589690 0.958466 0.298752 0.040 Uiso 1 1 calc R U . . .
H13B H 0.819845 1.031255 0.332988 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7680(7) 0.6570(4) 0.6267(3) 0.0261(9) Uani 1 1 d . . . . .
C8 C 0.7513(7) 0.5433(4) 0.4818(3) 0.0257(9) Uani 1 1 d . . . . .
C26 C 1.0171(8) 0.7922(5) 0.2506(3) 0.0339(10) Uani 1 1 d . . . . .
C24 C 0.7368(7) 0.8770(5) 0.1649(3) 0.0327(10) Uani 1 1 d . . . . .
C7 C 0.7593(6) 0.5400(4) 0.5734(3) 0.0254(9) Uani 1 1 d . . . . .
C28 C 0.4566(8) 0.6420(5) 0.1640(3) 0.0337(10) Uani 1 1 d . . . . .
C20 C 0.7621(8) 0.8240(5) 0.7617(3) 0.0330(10) Uani 1 1 d . . . . .
H20A H 0.862655 0.897570 0.751522 0.040 Uiso 1 1 calc R U . . .
H20B H 0.635301 0.819721 0.727597 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7457(8) 0.4020(5) 0.0956(3) 0.0346(10) Uani 1 1 d . . . . .
H17A H 0.868934 0.462685 0.091562 0.041 Uiso 1 1 calc R U . . .
H17B H 0.639179 0.417526 0.057722 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7629(9) 0.6747(5) 0.0782(3) 0.0385(11) Uani 1 1 d . . . . .
C21 C 0.7761(8) 0.8527(5) 0.8629(3) 0.0356(10) Uani 1 1 d . . . . .
H21A H 0.673498 0.780000 0.872697 0.043 Uiso 1 1 calc R U . . .
H21B H 0.901482 0.854505 0.896684 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7871(8) 0.6921(5) 0.7264(3) 0.0339(10) Uani 1 1 d . . . . .
H19A H 0.915434 0.698051 0.759733 0.041 Uiso 1 1 calc R U . . .
H19B H 0.689464 0.619599 0.739097 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7266(9) 0.2590(6) 0.0639(4) 0.0443(13) Uani 1 1 d . . . . .
H18A H 0.735928 0.241644 0.002637 0.066 Uiso 1 1 calc R U . . .
H18B H 0.601781 0.199638 0.065504 0.066 Uiso 1 1 calc R U . . .
H18C H 0.829928 0.243735 0.103043 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7565(9) 0.9848(5) 0.8995(4) 0.0450(13) Uani 1 1 d . . . . .
H22A H 0.636541 0.986093 0.863767 0.068 Uiso 1 1 calc R U . . .
H22B H 0.865803 1.058081 0.896103 0.068 Uiso 1 1 calc R U . . .
H22C H 0.754837 0.994199 0.961734 0.068 Uiso 1 1 calc R U . . .
C14 C 0.6866(11) 1.0833(6) 0.4279(4) 0.0527(15) Uani 1 1 d . . . . .
H14A H 0.577322 1.037088 0.448001 0.079 Uiso 1 1 calc R U . . .
H14B H 0.666096 1.157261 0.407466 0.079 Uiso 1 1 calc R U . . .
H14C H 0.804942 1.116733 0.477392 0.079 Uiso 1 1 calc R U . . .


_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
Br1 C7 1.881(4) . ?
Cr2 C24 1.878(5) . ?
Cr2 C30 1.889(5) . ?
Cr2 C26 1.907(5) . ?
Cr2 C28 1.929(5) . ?
Cr2 C11 2.029(4) . ?
Cr2 C15 2.053(4) . ?
S9 C8 1.732(4) . ?
S9 C10 1.741(4) . ?
S5 C4 1.718(4) . ?
S5 C6 1.748(4) . ?
O12 C11 1.318(5) . ?
O12 C13 1.454(5) . ?
O16 C15 1.326(5) . ?
O16 C17 1.456(5) . ?
O23 C24 1.157(6) . ?
O25 C26 1.136(6) . ?
O27 C28 1.136(6) . ?
O29 C30 1.151(6) . ?
C3 C10 1.377(6) . ?
C3 C4 1.419(6) . ?
C3 C11 1.450(6) . ?
C10 C15 1.445(6) . ?
C4 C8 1.378(6) . ?
C13 C14 1.498(7) . ?
C6 C7 1.362(6) . ?
C6 C19 1.496(6) . ?
C8 C7 1.423(6) . ?
C20 C21 1.525(6) . ?
C20 C19 1.526(7) . ?
C17 C18 1.495(7) . ?
C21 C22 1.513(7) . ?

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
C24 Cr2 C30 81.4(2) . . ?
C24 Cr2 C26 93.3(2) . . ?
C30 Cr2 C26 92.7(2) . . ?
C24 Cr2 C28 91.7(2) . . ?
C30 Cr2 C28 96.6(2) . . ?
C26 Cr2 C28 170.02(19) . . ?
C24 Cr2 C11 98.93(19) . . ?
C30 Cr2 C11 176.9(2) . . ?
C26 Cr2 C11 84.20(19) . . ?
C28 Cr2 C11 86.49(18) . . ?
C24 Cr2 C15 179.0(2) . . ?
C30 Cr2 C15 98.08(19) . . ?
C26 Cr2 C15 87.57(18) . . ?
C28 Cr2 C15 87.52(19) . . ?
C11 Cr2 C15 81.66(17) . . ?
C8 S9 C10 90.1(2) . . ?
C4 S5 C6 91.4(2) . . ?
C11 O12 C13 120.2(3) . . ?
C15 O16 C17 119.1(3) . . ?
C10 C3 C4 111.6(4) . . ?
C10 C3 C11 115.4(4) . . ?
C4 C3 C11 133.0(4) . . ?
C3 C10 C15 117.5(4) . . ?
C3 C10 S9 113.0(3) . . ?
C15 C10 S9 129.4(3) . . ?
C8 C4 C3 112.6(4) . . ?
C8 C4 S5 112.2(3) . . ?
C3 C4 S5 135.1(3) . . ?
O12 C11 C3 109.0(4) . . ?
O12 C11 Cr2 137.7(3) . . ?
C3 C11 Cr2 113.4(3) . . ?
O16 C15 C10 110.9(4) . . ?
O16 C15 Cr2 137.3(3) . . ?
C10 C15 Cr2 111.8(3) . . ?
O12 C13 C14 107.4(4) . . ?
C7 C6 C19 128.3(4) . . ?
C7 C6 S5 111.0(3) . . ?
C19 C6 S5 120.7(3) . . ?
C4 C8 C7 111.9(4) . . ?
C4 C8 S9 112.7(3) . . ?
C7 C8 S9 135.4(3) . . ?
O25 C26 Cr2 176.8(4) . . ?
O23 C24 Cr2 173.2(4) . . ?
C6 C7 C8 113.4(4) . . ?
C6 C7 Br1 123.4(3) . . ?
C8 C7 Br1 123.1(3) . . ?
O27 C28 Cr2 177.5(4) . . ?
C21 C20 C19 112.2(4) . . ?
O16 C17 C18 108.2(4) . . ?
O29 C30 Cr2 173.6(4) . . ?
C22 C21 C20 112.9(4) . . ?
C6 C19 C20 114.4(4) . . ?

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
C4 C3 C10 C15 -177.0(4) . . . . ?
C11 C3 C10 C15 4.4(6) . . . . ?
C4 C3 C10 S9 0.2(5) . . . . ?
C11 C3 C10 S9 -178.4(3) . . . . ?
C8 S9 C10 C3 -0.3(3) . . . . ?
C8 S9 C10 C15 176.5(5) . . . . ?
C10 C3 C4 C8 0.0(6) . . . . ?
C11 C3 C4 C8 178.3(5) . . . . ?
C10 C3 C4 S5 179.3(4) . . . . ?
C11 C3 C4 S5 -2.5(8) . . . . ?
C6 S5 C4 C8 0.3(4) . . . . ?
C6 S5 C4 C3 -178.9(5) . . . . ?
C13 O12 C11 C3 -178.7(4) . . . . ?
C13 O12 C11 Cr2 1.9(7) . . . . ?
C10 C3 C11 O12 175.1(4) . . . . ?
C4 C3 C11 O12 -3.2(7) . . . . ?
C10 C3 C11 Cr2 -5.4(5) . . . . ?
C4 C3 C11 Cr2 176.4(4) . . . . ?
C17 O16 C15 C10 -178.5(4) . . . . ?
C17 O16 C15 Cr2 1.3(7) . . . . ?
C3 C10 C15 O16 178.5(4) . . . . ?
S9 C10 C15 O16 1.9(6) . . . . ?
C3 C10 C15 Cr2 -1.3(5) . . . . ?
S9 C10 C15 Cr2 -177.9(3) . . . . ?
C11 O12 C13 C14 177.8(5) . . . . ?
C4 S5 C6 C7 -1.2(4) . . . . ?
C4 S5 C6 C19 177.6(4) . . . . ?
C3 C4 C8 C7 -179.9(4) . . . . ?
S5 C4 C8 C7 0.7(5) . . . . ?
C3 C4 C8 S9 -0.2(5) . . . . ?
S5 C4 C8 S9 -179.7(2) . . . . ?
C10 S9 C8 C4 0.3(4) . . . . ?
C10 S9 C8 C7 179.8(5) . . . . ?
C19 C6 C7 C8 -176.9(4) . . . . ?
S5 C6 C7 C8 1.9(5) . . . . ?
C19 C6 C7 Br1 3.0(7) . . . . ?
S5 C6 C7 Br1 -178.2(2) . . . . ?
C4 C8 C7 C6 -1.7(6) . . . . ?
S9 C8 C7 C6 178.8(4) . . . . ?
C4 C8 C7 Br1 178.4(3) . . . . ?
S9 C8 C7 Br1 -1.1(7) . . . . ?
C15 O16 C17 C18 -174.9(4) . . . . ?
C19 C20 C21 C22 178.6(5) . . . . ?
C7 C6 C19 C20 -171.4(5) . . . . ?
S5 C6 C19 C20 9.9(6) . . . . ?
C21 C20 C19 C6 178.1(4) . . . . ?

_refine_diff_density_max         1.983
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.162

####################################################################### 
# 
# 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_mo_ZL322F3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2032757'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-19 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         ?
_chemical_formula_sum            'C16 H12 O6 S2 W'
_chemical_formula_weight         548.23

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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.4467(4)
_cell_length_b                   10.7958(5)
_cell_length_c                   12.3241(6)
_cell_angle_alpha                75.9140(10)
_cell_angle_beta                 75.794(2)
_cell_angle_gamma                70.5600(10)
_cell_volume                     891.44(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.47
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    6.742
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7766
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.6042.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25438
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         26.371
_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             3650
_reflns_number_gt                3428
_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       'APEX III (Bruker AXS, 2016)'
_computing_cell_refinement       'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0263P)²+0.6015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3650
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
W1 W 0.74695(2) 0.28168(2) 0.20414(2) 0.01926(6) Uani 1 1 d . . . . .
S1 S 0.75539(13) 0.45878(8) 0.51996(7) 0.02416(18) Uani 1 1 d . . . . .
S2 S 0.73020(13) 0.07616(9) 0.67959(7) 0.02677(19) Uani 1 1 d . . . . .
O1 O 0.2871(4) 0.3748(3) 0.2811(2) 0.0354(6) Uani 1 1 d . . . . .
O2 O 0.7265(5) 0.0697(3) 0.0734(2) 0.0515(9) Uani 1 1 d . . . . .
O3 O 1.2088(4) 0.1984(3) 0.1434(3) 0.0449(7) Uani 1 1 d . . . . .
O4 O 0.7256(4) 0.4543(3) -0.0420(2) 0.0338(6) Uani 1 1 d . . . . .
O5 O 0.7535(3) 0.0469(2) 0.42907(18) 0.0213(5) Uani 1 1 d . . . . .
O6 O 0.7760(3) 0.5483(2) 0.26989(19) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.4493(5) 0.3411(3) 0.2522(3) 0.0229(7) Uani 1 1 d . . . . .
C2 C 0.7320(6) 0.1426(4) 0.1251(3) 0.0325(9) Uani 1 1 d . . . . .
C3 C 1.0442(6) 0.2273(4) 0.1653(3) 0.0269(8) Uani 1 1 d . . . . .
C4 C 0.7324(5) 0.3972(3) 0.0489(3) 0.0216(7) Uani 1 1 d . . . . .
C5 C 0.7546(5) 0.1703(3) 0.3746(3) 0.0223(7) Uani 1 1 d . . . . .
C6 C 0.7500(5) -0.0497(3) 0.3661(3) 0.0225(7) Uani 1 1 d . . . . .
H6A H 0.867327 -0.066976 0.306613 0.027 Uiso 1 1 calc R U . . .
H6B H 0.634777 -0.015464 0.329076 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7430(5) -0.1755(3) 0.4499(3) 0.0284(8) Uani 1 1 d . . . . .
H7A H 0.749462 -0.245073 0.409524 0.043 Uiso 1 1 calc R U . . .
H7B H 0.621849 -0.158515 0.505172 0.043 Uiso 1 1 calc R U . . .
H7C H 0.852980 -0.204952 0.489651 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7638(5) 0.4249(3) 0.2951(3) 0.0203(7) Uani 1 1 d . . . . .
C9 C 0.7856(6) 0.6157(3) 0.1522(3) 0.0276(8) Uani 1 1 d . . . . .
H9A H 0.666998 0.624283 0.124732 0.033 Uiso 1 1 calc R U . . .
H9B H 0.898874 0.564687 0.103405 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8036(6) 0.7511(4) 0.1485(3) 0.0341(9) Uani 1 1 d . . . . .
H10A H 0.815762 0.798646 0.069688 0.051 Uiso 1 1 calc R U . . .
H10B H 0.918555 0.741184 0.178769 0.051 Uiso 1 1 calc R U . . .
H10C H 0.688127 0.801805 0.194626 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7586(5) 0.3755(3) 0.4157(3) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.7516(5) 0.2453(3) 0.4571(3) 0.0200(7) Uani 1 1 d . . . . .
C13 C 0.7401(5) 0.2141(3) 0.5773(3) 0.0214(7) Uani 1 1 d . . . . .
C14 C 0.7388(5) 0.3189(3) 0.6231(3) 0.0222(7) Uani 1 1 d . . . . .
C15 C 0.7289(5) 0.2899(4) 0.7425(3) 0.0304(8) Uani 1 1 d . . . . .
H15 H 0.726634 0.350609 0.787465 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7230(5) 0.1611(4) 0.7834(3) 0.0313(9) Uani 1 1 d . . . . .
H16 H 0.715582 0.122159 0.861694 0.038 Uiso 1 1 calc R U . . .


_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
W1 C4 2.019(3) . ?
W1 C2 2.022(4) . ?
W1 C3 2.055(4) . ?
W1 C1 2.067(4) . ?
W1 C5 2.155(3) . ?
W1 C8 2.169(3) . ?
S1 C11 1.730(3) . ?
S1 C14 1.739(3) . ?
S2 C13 1.711(3) . ?
S2 C16 1.728(4) . ?
O1 C1 1.130(4) . ?
O2 C2 1.143(5) . ?
O3 C3 1.139(5) . ?
O4 C4 1.144(4) . ?
O5 C5 1.340(4) . ?
O5 C6 1.453(4) . ?
O6 C8 1.322(4) . ?
O6 C9 1.452(4) . ?
C5 C12 1.438(5) . ?
C6 C7 1.500(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.447(5) . ?
C9 C10 1.500(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.387(5) . ?
C12 C13 1.424(5) . ?
C13 C14 1.379(5) . ?
C14 C15 1.417(5) . ?
C15 C16 1.370(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
C4 W1 C2 83.07(14) . . ?
C4 W1 C3 90.19(14) . . ?
C2 W1 C3 92.55(16) . . ?
C4 W1 C1 91.79(13) . . ?
C2 W1 C1 90.86(16) . . ?
C3 W1 C1 176.24(12) . . ?
C4 W1 C5 176.20(12) . . ?
C2 W1 C5 100.37(14) . . ?
C3 W1 C5 91.26(13) . . ?
C1 W1 C5 86.57(13) . . ?
C4 W1 C8 99.22(13) . . ?
C2 W1 C8 177.71(12) . . ?
C3 W1 C8 87.41(13) . . ?
C1 W1 C8 89.12(13) . . ?
C5 W1 C8 77.34(13) . . ?
C11 S1 C14 90.24(16) . . ?
C13 S2 C16 90.66(17) . . ?
C5 O5 C6 119.6(3) . . ?
C8 O6 C9 118.5(3) . . ?
O1 C1 W1 178.0(3) . . ?
O2 C2 W1 175.2(3) . . ?
O3 C3 W1 179.4(4) . . ?
O4 C4 W1 174.9(3) . . ?
O5 C5 C12 107.9(3) . . ?
O5 C5 W1 137.2(3) . . ?
C12 C5 W1 114.9(2) . . ?
O5 C6 C7 107.2(3) . . ?
O5 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
O5 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C8 C11 109.9(3) . . ?
O6 C8 W1 136.8(2) . . ?
C11 C8 W1 113.3(2) . . ?
O6 C9 C10 106.9(3) . . ?
O6 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O6 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 117.9(3) . . ?
C12 C11 S1 113.5(2) . . ?
C8 C11 S1 128.6(3) . . ?
C11 C12 C5 116.3(3) . . ?
C11 C12 C13 110.8(3) . . ?
C5 C12 C13 132.9(3) . . ?
C14 C13 C12 113.1(3) . . ?
C14 C13 S2 111.5(2) . . ?
C12 C13 S2 135.3(3) . . ?
C13 C14 C15 114.1(3) . . ?
C13 C14 S1 112.3(2) . . ?
C15 C14 S1 133.6(3) . . ?
C16 C15 C14 109.9(3) . . ?
C16 C15 H15 125.1 . . ?
C14 C15 H15 125.1 . . ?
C15 C16 S2 113.8(3) . . ?
C15 C16 H16 123.1 . . ?
S2 C16 H16 123.1 . . ?

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
C6 O5 C5 C12 178.1(3) . . . . ?
C6 O5 C5 W1 1.5(5) . . . . ?
C5 O5 C6 C7 -178.2(3) . . . . ?
C9 O6 C8 C11 179.2(3) . . . . ?
C9 O6 C8 W1 -1.6(5) . . . . ?
C8 O6 C9 C10 -178.6(3) . . . . ?
O6 C8 C11 C12 -178.1(3) . . . . ?
W1 C8 C11 C12 2.5(4) . . . . ?
O6 C8 C11 S1 3.2(4) . . . . ?
W1 C8 C11 S1 -176.23(19) . . . . ?
C14 S1 C11 C12 -1.3(3) . . . . ?
C14 S1 C11 C8 177.5(3) . . . . ?
C8 C11 C12 C5 1.3(4) . . . . ?
S1 C11 C12 C5 -179.8(2) . . . . ?
C8 C11 C12 C13 -177.9(3) . . . . ?
S1 C11 C12 C13 1.0(4) . . . . ?
O5 C5 C12 C11 178.0(3) . . . . ?
W1 C5 C12 C11 -4.5(4) . . . . ?
O5 C5 C12 C13 -3.0(5) . . . . ?
W1 C5 C12 C13 174.5(3) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C5 C12 C13 C14 -179.1(3) . . . . ?
C11 C12 C13 S2 -179.1(3) . . . . ?
C5 C12 C13 S2 1.8(6) . . . . ?
C16 S2 C13 C14 0.3(3) . . . . ?
C16 S2 C13 C12 179.4(4) . . . . ?
C12 C13 C14 C15 -179.6(3) . . . . ?
S2 C13 C14 C15 -0.2(4) . . . . ?
C12 C13 C14 S1 -0.9(4) . . . . ?
S2 C13 C14 S1 178.37(17) . . . . ?
C11 S1 C14 C13 1.2(3) . . . . ?
C11 S1 C14 C15 179.5(4) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
S1 C14 C15 C16 -178.2(3) . . . . ?
C14 C15 C16 S2 0.2(4) . . . . ?
C13 S2 C16 C15 -0.3(3) . . . . ?

_refine_diff_density_max         0.994
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_mo_ZL315F2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2032755'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-19 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         ?
_chemical_formula_sum            'C16 H12 Cr O6 S2'
_chemical_formula_weight         416.38

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.4276(4)
_cell_length_b                   10.7016(6)
_cell_length_c                   12.2391(6)
_cell_angle_alpha                74.238(2)
_cell_angle_beta                 75.469(2)
_cell_angle_gamma                71.410(2)
_cell_volume                     872.91(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.41
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.273
_exptl_absorpt_coefficient_mu    0.923
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0336 after correction.
The Ratio of minimum to maximum transmission is 0.9101.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25511
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.408
_diffrn_reflns_theta_max         26.372
_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             3567
_reflns_number_gt                3149
_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       'APEX III (Bruker AXS, 2016)'
_computing_cell_refinement       'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0272P)²+0.4756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3567
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Cr1 Cr 0.25694(4) 0.70156(2) 0.80029(2) 0.01719(8) Uani 1 1 d . . . . .
C1 C 0.2671(2) 0.59630(16) 0.94999(14) 0.0222(3) Uani 1 1 d . . . . .
O1 O 0.27055(19) 0.54569(12) 1.04579(10) 0.0320(3) Uani 1 1 d . . . . .
S1 S 0.24002(6) 0.52975(4) 0.49596(3) 0.02088(10) Uani 1 1 d . . . . .
S2 S 0.25476(6) 0.92277(4) 0.32967(3) 0.02382(10) Uani 1 1 d . . . . .
C2 C -0.0194(3) 0.75202(16) 0.82493(13) 0.0232(4) Uani 1 1 d . . . . .
O2 O -0.18325(19) 0.78170(14) 0.83728(11) 0.0357(3) Uani 1 1 d . . . . .
O4 O 0.69188(18) 0.62293(13) 0.70970(10) 0.0308(3) Uani 1 1 d . . . . .
C4 C 0.5312(3) 0.65142(16) 0.74730(13) 0.0218(3) Uani 1 1 d . . . . .
O3 O 0.2757(3) 0.89502(14) 0.93404(12) 0.0489(4) Uani 1 1 d . . . . .
C3 C 0.2684(3) 0.82861(18) 0.87647(15) 0.0292(4) Uani 1 1 d . . . . .
O5 O 0.25405(15) 0.94118(10) 0.58511(9) 0.0186(2) Uani 1 1 d . . . . .
C5 C 0.2499(2) 0.81664(15) 0.63875(13) 0.0174(3) Uani 1 1 d . . . . .
O6 O 0.23715(16) 0.43342(11) 0.75006(9) 0.0217(2) Uani 1 1 d . . . . .
C6 C 0.2644(2) 1.03430(16) 0.64875(14) 0.0221(3) Uani 1 1 d . . . . .
H6A H 0.383041 0.998824 0.682888 0.027 Uiso 1 1 calc R U . . .
H6B H 0.151205 1.047182 0.711812 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2467(2) 0.74436(15) 0.55573(13) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.2669(3) 1.16561(16) 0.56453(15) 0.0264(4) Uani 1 1 d . . . . .
H7A H 0.380834 1.151827 0.503420 0.040 Uiso 1 1 calc R U . . .
H7B H 0.271469 1.231839 0.604816 0.040 Uiso 1 1 calc R U . . .
H7C H 0.149858 1.198818 0.530415 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2421(2) 0.61164(16) 0.59963(13) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.2444(2) 0.56052(15) 0.72092(13) 0.0182(3) Uani 1 1 d . . . . .
C11 C 0.2391(3) 0.36074(16) 0.86904(14) 0.0247(4) Uani 1 1 d . . . . .
H11A H 0.129430 0.407827 0.921412 0.030 Uiso 1 1 calc R U . . .
H11B H 0.360858 0.353913 0.892315 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2223(3) 0.22239(17) 0.87418(15) 0.0327(4) Uani 1 1 d . . . . .
H12A H 0.100005 0.230718 0.852405 0.049 Uiso 1 1 calc R U . . .
H12B H 0.225721 0.168655 0.952839 0.049 Uiso 1 1 calc R U . . .
H12C H 0.330080 0.177920 0.820641 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2515(2) 0.77942(16) 0.43474(13) 0.0184(3) Uani 1 1 d . . . . .
C14 C 0.2488(2) 0.67449(16) 0.39006(14) 0.0203(3) Uani 1 1 d . . . . .
C15 C 0.2487(2) 0.70966(18) 0.26925(14) 0.0264(4) Uani 1 1 d . . . . .
H15 H 0.246153 0.650347 0.224644 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2528(3) 0.83984(19) 0.22692(14) 0.0295(4) Uani 1 1 d . . . . .
H16 H 0.254460 0.881873 0.147732 0.035 Uiso 1 1 calc R U . . .


_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 C1 1.8777(17) . ?
Cr1 C3 1.8783(18) . ?
Cr1 C2 1.9149(19) . ?
Cr1 C4 1.9202(18) . ?
Cr1 C5 2.0289(15) . ?
Cr1 C10 2.0402(15) . ?
C1 O1 1.153(2) . ?
S1 C9 1.7323(15) . ?
S1 C14 1.7363(17) . ?
S2 C13 1.7157(16) . ?
S2 C16 1.7300(18) . ?
C2 O2 1.137(2) . ?
O4 C4 1.139(2) . ?
O3 C3 1.149(2) . ?
O5 C5 1.3224(18) . ?
O5 C6 1.4515(18) . ?
C5 C8 1.443(2) . ?
O6 C10 1.3242(19) . ?
O6 C11 1.4539(19) . ?
C6 C7 1.502(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.384(2) . ?
C8 C13 1.420(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.438(2) . ?
C11 C12 1.508(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.384(2) . ?
C14 C15 1.423(2) . ?
C15 C16 1.355(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
C1 Cr1 C3 79.65(7) . . ?
C1 Cr1 C2 93.54(7) . . ?
C3 Cr1 C2 94.15(8) . . ?
C1 Cr1 C4 95.07(7) . . ?
C3 Cr1 C4 93.26(8) . . ?
C2 Cr1 C4 169.52(6) . . ?
C1 Cr1 C5 178.94(7) . . ?
C3 Cr1 C5 99.60(7) . . ?
C2 Cr1 C5 87.25(6) . . ?
C4 Cr1 C5 84.22(6) . . ?
C1 Cr1 C10 99.08(7) . . ?
C3 Cr1 C10 178.73(7) . . ?
C2 Cr1 C10 85.86(6) . . ?
C4 Cr1 C10 86.90(6) . . ?
C5 Cr1 C10 81.67(6) . . ?
O1 C1 Cr1 171.89(14) . . ?
C9 S1 C14 90.37(8) . . ?
C13 S2 C16 90.48(8) . . ?
O2 C2 Cr1 178.57(14) . . ?
O4 C4 Cr1 176.11(13) . . ?
O3 C3 Cr1 172.30(15) . . ?
C5 O5 C6 119.99(12) . . ?
O5 C5 C8 108.84(12) . . ?
O5 C5 Cr1 137.73(11) . . ?
C8 C5 Cr1 113.38(10) . . ?
C10 O6 C11 119.63(12) . . ?
O5 C6 C7 107.09(13) . . ?
O5 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
O5 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C9 C8 C13 111.08(14) . . ?
C9 C8 C5 115.43(13) . . ?
C13 C8 C5 133.47(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C9 C10 117.19(13) . . ?
C8 C9 S1 113.37(12) . . ?
C10 C9 S1 129.42(12) . . ?
O6 C10 C9 110.11(13) . . ?
O6 C10 Cr1 137.61(11) . . ?
C9 C10 Cr1 112.28(11) . . ?
O6 C11 C12 106.45(13) . . ?
O6 C11 H11A 110.4 . . ?
C12 C11 H11A 110.4 . . ?
O6 C11 H11B 110.4 . . ?
C12 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C8 113.12(14) . . ?
C14 C13 S2 111.52(12) . . ?
C8 C13 S2 135.34(12) . . ?
C13 C14 C15 113.53(15) . . ?
C13 C14 S1 112.06(12) . . ?
C15 C14 S1 134.38(13) . . ?
C16 C15 C14 110.33(15) . . ?
C16 C15 H15 124.8 . . ?
C14 C15 H15 124.8 . . ?
C15 C16 S2 114.14(13) . . ?
C15 C16 H16 122.9 . . ?
S2 C16 H16 122.9 . . ?

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
C6 O5 C5 C8 -177.93(13) . . . . ?
C6 O5 C5 Cr1 -0.9(2) . . . . ?
C5 O5 C6 C7 180.00(13) . . . . ?
O5 C5 C8 C9 -179.97(13) . . . . ?
Cr1 C5 C8 C9 2.18(17) . . . . ?
O5 C5 C8 C13 1.6(2) . . . . ?
Cr1 C5 C8 C13 -176.20(14) . . . . ?
C13 C8 C9 C10 177.70(13) . . . . ?
C5 C8 C9 C10 -1.0(2) . . . . ?
C13 C8 C9 S1 -0.88(17) . . . . ?
C5 C8 C9 S1 -179.63(11) . . . . ?
C14 S1 C9 C8 0.77(13) . . . . ?
C14 S1 C9 C10 -177.60(15) . . . . ?
C11 O6 C10 C9 179.61(13) . . . . ?
C11 O6 C10 Cr1 -0.6(2) . . . . ?
C8 C9 C10 O6 179.27(13) . . . . ?
S1 C9 C10 O6 -2.4(2) . . . . ?
C8 C9 C10 Cr1 -0.58(18) . . . . ?
S1 C9 C10 Cr1 177.73(9) . . . . ?
C10 O6 C11 C12 178.01(14) . . . . ?
C9 C8 C13 C14 0.54(19) . . . . ?
C5 C8 C13 C14 178.98(16) . . . . ?
C9 C8 C13 S2 178.80(13) . . . . ?
C5 C8 C13 S2 -2.8(3) . . . . ?
C16 S2 C13 C14 -0.11(13) . . . . ?
C16 S2 C13 C8 -178.39(17) . . . . ?
C8 C13 C14 C15 178.53(14) . . . . ?
S2 C13 C14 C15 -0.15(18) . . . . ?
C8 C13 C14 S1 0.03(18) . . . . ?
S2 C13 C14 S1 -178.66(8) . . . . ?
C9 S1 C14 C13 -0.44(13) . . . . ?
C9 S1 C14 C15 -178.52(18) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
S1 C14 C15 C16 178.48(14) . . . . ?
C14 C15 C16 S2 -0.5(2) . . . . ?
C13 S2 C16 C15 0.37(15) . . . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_mo_ZL315F3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2032756'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-19 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         ?
_chemical_formula_sum            'C26 H20 Cr2 O12 S2'
_chemical_formula_weight         692.54

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.1185(6)
_cell_length_b                   9.6691(8)
_cell_length_c                   10.7876(9)
_cell_angle_alpha                92.975(3)
_cell_angle_beta                 96.209(3)
_cell_angle_gamma                103.001(3)
_cell_volume                     717.00(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9627
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.78
_exptl_crystal_description       blade
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.966
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7766
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1408 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23044
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_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             2926
_reflns_number_gt                2243
_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       'APEX III (Bruker AXS, 2016)'
_computing_cell_refinement       'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0287P)²+0.2152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2926
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Cr1 Cr 0.20896(5) 0.28576(3) 0.23832(3) 0.01558(10) Uani 1 1 d . . . . .
S1 S 0.36488(7) 0.00112(5) 0.66330(5) 0.01751(13) Uani 1 1 d . . . . .
O1 O 0.5125(2) 0.54745(17) 0.35870(17) 0.0455(5) Uani 1 1 d . . . . .
O2 O -0.1412(2) 0.41167(15) 0.26027(15) 0.0276(4) Uani 1 1 d . . . . .
O3 O 0.1763(2) 0.41807(17) -0.00946(15) 0.0335(4) Uani 1 1 d . . . . .
O4 O -0.0455(2) -0.00357(15) 0.13440(14) 0.0294(4) Uani 1 1 d . . . . .
O5 O 0.53679(19) 0.16828(14) 0.12484(13) 0.0187(3) Uani 1 1 d . . . . .
O6 O 0.14756(19) 0.20179(13) 0.51180(12) 0.0179(3) Uani 1 1 d . . . . .
C1 C 0.3991(3) 0.4510(2) 0.3138(2) 0.0249(5) Uani 1 1 d . . . . .
C2 C -0.0079(3) 0.3639(2) 0.25832(19) 0.0195(5) Uani 1 1 d . . . . .
C3 C 0.1948(3) 0.3651(2) 0.0823(2) 0.0213(5) Uani 1 1 d . . . . .
C4 C 0.0449(3) 0.1056(2) 0.17225(18) 0.0183(5) Uani 1 1 d . . . . .
C5 C 0.6792(3) 0.2144(2) -0.0624(2) 0.0263(5) Uani 1 1 d . . . . .
H5A H 0.663885 0.111666 -0.079357 0.039 Uiso 1 1 calc R U . . .
H5B H 0.806013 0.255258 -0.013944 0.039 Uiso 1 1 calc R U . . .
H5C H 0.670844 0.259067 -0.141705 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5217(3) 0.2407(2) 0.01048(19) 0.0212(5) Uani 1 1 d . . . . .
H6A H 0.538038 0.344150 0.030631 0.025 Uiso 1 1 calc R U . . .
H6B H 0.392886 0.202927 -0.038707 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4279(3) 0.1869(2) 0.21352(18) 0.0161(4) Uani 1 1 d . . . . .
C8 C 0.4712(3) 0.1073(2) 0.31790(19) 0.0167(4) Uani 1 1 d . . . . .
C9 C 0.3708(3) 0.1162(2) 0.41959(18) 0.0160(4) Uani 1 1 d . . . . .
C10 C 0.2289(3) 0.2028(2) 0.40696(18) 0.0163(4) Uani 1 1 d . . . . .
C11 C 0.0069(3) 0.2867(2) 0.52957(19) 0.0202(5) Uani 1 1 d . . . . .
H11A H -0.105318 0.258747 0.463398 0.024 Uiso 1 1 calc R U . . .
H11B H 0.066940 0.389047 0.526011 0.024 Uiso 1 1 calc R U . . .
C12 C -0.0579(3) 0.2596(2) 0.6558(2) 0.0280(5) Uani 1 1 d . . . . .
H12A H -0.156474 0.312849 0.670256 0.042 Uiso 1 1 calc R U . . .
H12B H 0.053759 0.290624 0.720516 0.042 Uiso 1 1 calc R U . . .
H12C H -0.113148 0.157595 0.658870 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4295(3) 0.0346(2) 0.51565(18) 0.0158(4) Uani 1 1 d . . . . .


_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 C3 1.888(2) . ?
Cr1 C2 1.892(2) . ?
Cr1 C4 1.919(2) . ?
Cr1 C1 1.924(2) . ?
Cr1 C10 2.030(2) . ?
Cr1 C7 2.037(2) . ?
S1 C13 1.732(2) . ?
S1 C8 1.738(2) 2_656 ?
O1 C1 1.134(2) . ?
O2 C2 1.147(2) . ?
O3 C3 1.146(3) . ?
O4 C4 1.135(2) . ?
O5 C7 1.324(2) . ?
O5 C6 1.456(2) . ?
O6 C10 1.325(2) . ?
O6 C11 1.452(2) . ?
C5 C6 1.496(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.441(3) . ?
C8 C9 1.382(3) . ?
C9 C13 1.418(3) . ?
C9 C10 1.451(3) . ?
C11 C12 1.501(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C13 1.386(4) 2_656 ?

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
C3 Cr1 C2 83.02(9) . . ?
C3 Cr1 C4 93.18(8) . . ?
C2 Cr1 C4 91.86(8) . . ?
C3 Cr1 C1 91.82(9) . . ?
C2 Cr1 C1 95.15(9) . . ?
C4 Cr1 C1 171.83(9) . . ?
C3 Cr1 C10 178.98(8) . . ?
C2 Cr1 C10 97.43(8) . . ?
C4 Cr1 C10 87.72(8) . . ?
C1 Cr1 C10 87.23(9) . . ?
C3 Cr1 C7 97.82(9) . . ?
C2 Cr1 C7 175.59(8) . . ?
C4 Cr1 C7 83.78(8) . . ?
C1 Cr1 C7 89.15(8) . . ?
C10 Cr1 C7 81.80(8) . . ?
C13 S1 C8 90.03(10) . 2_656 ?
C7 O5 C6 119.88(16) . . ?
C10 O6 C11 120.60(15) . . ?
O1 C1 Cr1 179.2(2) . . ?
O2 C2 Cr1 174.53(18) . . ?
O3 C3 Cr1 175.0(2) . . ?
O4 C4 Cr1 177.04(19) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C6 C5 107.13(18) . . ?
O5 C6 H6A 110.3 . . ?
C5 C6 H6A 110.3 . . ?
O5 C6 H6B 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
O5 C7 C8 109.70(18) . . ?
O5 C7 Cr1 137.83(15) . . ?
C8 C7 Cr1 112.34(14) . . ?
C9 C8 C7 117.13(19) . . ?
C9 C8 S1 113.47(16) . 2_656 ?
C7 C8 S1 129.40(16) . 2_656 ?
C8 C9 C13 111.13(18) . . ?
C8 C9 C10 115.45(18) . . ?
C13 C9 C10 133.41(18) . . ?
O6 C10 C9 108.04(16) . . ?
O6 C10 Cr1 138.84(15) . . ?
C9 C10 Cr1 113.11(14) . . ?
O6 C11 C12 106.92(17) . . ?
O6 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
O6 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C13 C9 112.8(2) 2_656 . ?
C13 C13 S1 112.5(2) 2_656 . ?
C9 C13 S1 134.64(16) . . ?

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
C7 O5 C6 C5 172.62(16) . . . . ?
C6 O5 C7 C8 -178.76(15) . . . . ?
C6 O5 C7 Cr1 5.7(3) . . . . ?
O5 C7 C8 C9 179.41(15) . . . . ?
Cr1 C7 C8 C9 -3.9(2) . . . . ?
O5 C7 C8 S1 -0.5(2) . . . 2_656 ?
Cr1 C7 C8 S1 176.25(11) . . . 2_656 ?
C7 C8 C9 C13 -179.23(16) . . . . ?
S1 C8 C9 C13 0.7(2) 2_656 . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
S1 C8 C9 C10 -178.56(13) 2_656 . . . ?
C11 O6 C10 C9 176.33(15) . . . . ?
C11 O6 C10 Cr1 -4.9(3) . . . . ?
C8 C9 C10 O6 -179.32(15) . . . . ?
C13 C9 C10 O6 1.7(3) . . . . ?
C8 C9 C10 Cr1 1.6(2) . . . . ?
C13 C9 C10 Cr1 -177.46(17) . . . . ?
C10 O6 C11 C12 179.15(16) . . . . ?
C8 C9 C13 C13 -0.5(3) . . . 2_656 ?
C10 C9 C13 C13 178.5(2) . . . 2_656 ?
C8 C9 C13 S1 179.66(16) . . . . ?
C10 C9 C13 S1 -1.3(4) . . . . ?
C8 S1 C13 C13 -0.2(2) 2_656 . . 2_656 ?
C8 S1 C13 C9 179.6(2) 2_656 . . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_mo_ZL335F7_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2032758'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-19 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         ?
_chemical_formula_sum            'C37 H29 O12 S3 W2'
_chemical_formula_weight         1129.46

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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

# start Validation Reply Form
_vrf_PLAT972_mo_ZL335F7_0m_a     
;
PROBLEM: Check Calcd Resid. Dens. 0.75A From W2 -2.58 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. Its presence is likely due to the presence of a strong absorber (W) in its proximity and/or imperfections in the absorption corrections.
;
# end Validation Reply Form

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0377(11)
_cell_length_b                   12.0180(11)
_cell_length_c                   16.5239(16)
_cell_angle_alpha                69.060(3)
_cell_angle_beta                 74.437(3)
_cell_angle_gamma                77.654(3)
_cell_volume                     1955.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9163
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.53

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_F_000             1086
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.318
_exptl_absorpt_coefficient_mu    6.100
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3323
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1589 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.2410.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46500
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         26.020
_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             7708
_reflns_number_gt                6912
_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       'APEX III (Bruker AXS, 2016)'
_computing_cell_refinement       'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0389P)²+4.1068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7708
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_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
W1 W 0.18690(2) 0.36643(2) 0.72137(2) 0.01445(6) Uani 1 1 d . . . . .
W2 W 0.48761(2) 0.19659(2) 0.05675(2) 0.01554(6) Uani 1 1 d . . . . .
S1 S 0.54898(10) 0.32936(11) 0.49400(7) 0.0182(2) Uani 1 1 d . . . . .
S2 S 0.25885(10) 0.31075(10) 0.37931(7) 0.0170(2) Uani 1 1 d . . . . .
S3 S 0.64958(10) 0.27575(11) 0.26600(7) 0.0182(2) Uani 1 1 d . . . . .
O1 O 0.1760(4) 0.6506(3) 0.6367(2) 0.0326(8) Uani 1 1 d . . . . .
O2 O 0.2052(3) 0.4089(3) 0.8967(2) 0.0298(8) Uani 1 1 d . . . . .
O3 O -0.1068(3) 0.3810(4) 0.8081(2) 0.0394(10) Uani 1 1 d . . . . .
O4 O 0.2135(4) 0.0815(4) 0.8124(3) 0.0415(10) Uani 1 1 d . . . . .
O5 O 0.4954(3) 0.3578(3) 0.67067(19) 0.0186(7) Uani 1 1 d . . . . .
O6 O 0.0906(3) 0.3426(3) 0.55892(19) 0.0185(7) Uani 1 1 d . . . . .
O7 O 0.4524(4) 0.4696(3) -0.0678(3) 0.0396(10) Uani 1 1 d . . . . .
O8 O 0.6794(4) 0.1169(3) -0.0993(2) 0.0323(8) Uani 1 1 d . . . . .
O9 O 0.2853(3) 0.1393(3) -0.0226(3) 0.0332(8) Uani 1 1 d . . . . .
O10 O 0.5023(4) -0.0662(3) 0.1991(2) 0.0348(9) Uani 1 1 d . . . . .
O11 O 0.7505(3) 0.2224(3) 0.0985(2) 0.0238(7) Uani 1 1 d . . . . .
O12 O 0.2471(3) 0.2877(3) 0.1926(2) 0.0219(7) Uani 1 1 d . . . . .
C1 C 0.1776(4) 0.5484(5) 0.6662(3) 0.0218(10) Uani 1 1 d . . . . .
C2 C 0.2042(4) 0.3902(4) 0.8328(3) 0.0192(9) Uani 1 1 d . . . . .
C3 C -0.0010(4) 0.3763(5) 0.7740(3) 0.0236(10) Uani 1 1 d . . . . .
C4 C 0.2052(4) 0.1819(5) 0.7795(3) 0.0237(11) Uani 1 1 d . . . . .
C5 C 0.3858(4) 0.3540(4) 0.6550(3) 0.0149(9) Uani 1 1 d . . . . .
C6 C 0.4988(4) 0.3718(4) 0.7542(3) 0.0168(9) Uani 1 1 d . . . . .
H6A H 0.468088 0.302401 0.804818 0.020 Uiso 1 1 calc R U . . .
H6B H 0.444218 0.446042 0.761479 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6336(4) 0.3788(5) 0.7505(3) 0.0234(10) Uani 1 1 d . . . . .
H7A H 0.685478 0.302735 0.747385 0.035 Uiso 1 1 calc R U . . .
H7B H 0.639376 0.393770 0.803795 0.035 Uiso 1 1 calc R U . . .
H7C H 0.664420 0.444458 0.697874 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1792(4) 0.3475(4) 0.5977(3) 0.0170(9) Uani 1 1 d . . . . .
C9 C -0.0422(4) 0.3501(5) 0.6054(3) 0.0236(10) Uani 1 1 d . . . . .
H9A H -0.070766 0.429176 0.615037 0.028 Uiso 1 1 calc R U . . .
H9B H -0.053315 0.286319 0.663723 0.028 Uiso 1 1 calc R U . . .
C10 C -0.1171(5) 0.3341(5) 0.5474(3) 0.0325(12) Uani 1 1 d . . . . .
H10A H -0.108438 0.400070 0.491083 0.049 Uiso 1 1 calc R U . . .
H10B H -0.206685 0.334517 0.577327 0.049 Uiso 1 1 calc R U . . .
H10C H -0.084821 0.257416 0.535978 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4061(4) 0.3426(4) 0.5678(3) 0.0172(9) Uani 1 1 d . . . . .
C12 C 0.3019(4) 0.3390(4) 0.5370(3) 0.0152(9) Uani 1 1 d . . . . .
C13 C 0.3391(4) 0.3249(4) 0.4522(3) 0.0167(9) Uani 1 1 d . . . . .
C14 C 0.4707(4) 0.3181(4) 0.4202(3) 0.0174(9) Uani 1 1 d . . . . .
C15 C 0.5065(4) 0.2985(4) 0.3372(3) 0.0182(9) Uani 1 1 d . . . . .
C16 C 0.4030(4) 0.2935(4) 0.3064(3) 0.0168(9) Uani 1 1 d . . . . .
C17 C 0.4393(4) 0.2677(4) 0.2251(3) 0.0163(9) Uani 1 1 d . . . . .
C18 C 0.5705(4) 0.2562(4) 0.1957(3) 0.0174(9) Uani 1 1 d . . . . .
C19 C 0.6264(4) 0.2275(4) 0.1144(3) 0.0170(9) Uani 1 1 d . . . . .
C20 C 0.8265(5) 0.1904(6) 0.0212(3) 0.0321(13) Uani 1 1 d . . . . .
H20A H 0.799368 0.246849 -0.033206 0.038 Uiso 1 1 calc R U . . .
H20B H 0.815726 0.108123 0.026752 0.038 Uiso 1 1 calc R U . . .
C21 C 0.9625(5) 0.1968(7) 0.0161(4) 0.0520(18) Uani 1 1 d . . . . .
H21A H 1.015799 0.174584 -0.035071 0.078 Uiso 1 1 calc R U . . .
H21B H 0.988174 0.141099 0.070456 0.078 Uiso 1 1 calc R U . . .
H21C H 0.972368 0.278825 0.009678 0.078 Uiso 1 1 calc R U . . .
C22 C 0.3695(4) 0.2557(4) 0.1655(3) 0.0165(9) Uani 1 1 d . . . . .
C23 C 0.1593(5) 0.2861(5) 0.1403(4) 0.0322(12) Uani 1 1 d . . . . .
H23A H 0.192612 0.325608 0.076504 0.039 Uiso 1 1 calc R U . . .
H23B H 0.150836 0.202014 0.148792 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0369(6) 0.3487(7) 0.1685(5) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.045039 0.432877 0.156959 0.095 Uiso 1 1 calc R U . . .
H24B H 0.005760 0.310856 0.232071 0.095 Uiso 1 1 calc R U . . .
H24C H -0.023022 0.344742 0.135584 0.095 Uiso 1 1 calc R U . . .
C25 C 0.4675(5) 0.3720(5) -0.0239(3) 0.0243(11) Uani 1 1 d . . . . .
C26 C 0.6108(5) 0.1452(4) -0.0417(3) 0.0231(10) Uani 1 1 d . . . . .
C27 C 0.3542(4) 0.1605(4) 0.0090(3) 0.0197(9) Uani 1 1 d . . . . .
C28 C 0.4979(4) 0.0254(4) 0.1469(3) 0.0207(10) Uani 1 1 d . . . . .
C29 C 0.5177(8) 0.0162(6) 0.5748(5) 0.062(2) Uani 1 1 d . . . . .
H29 H 0.530700 0.026811 0.625997 0.074 Uiso 1 1 calc R U . . .
C30 C 0.4017(7) 0.0227(6) 0.5636(5) 0.0526(17) Uani 1 1 d . . . . .
H30 H 0.331744 0.039003 0.607825 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3777(7) 0.0073(6) 0.4917(5) 0.0552(18) Uani 1 1 d . . . . .
H31 H 0.293058 0.012069 0.486257 0.066 Uiso 1 1 calc R U . . .
C32 C 1.0535(6) -0.0224(6) -0.2908(5) 0.0549(18) Uani 1 1 d . . . . .
H32 H 1.130707 -0.028385 -0.273568 0.066 Uiso 1 1 calc R U . . .
C33 C 1.0523(6) -0.0673(6) -0.3552(5) 0.0537(18) Uani 1 1 d . . . . .
H33 H 1.129231 -0.103334 -0.383560 0.064 Uiso 1 1 calc R U . . .
C34 C 0.9417(7) -0.0611(6) -0.3796(4) 0.0530(17) Uani 1 1 d . . . . .
H34 H 0.941469 -0.092784 -0.424595 0.064 Uiso 1 1 calc R U . . .
C35 C 0.8294(7) -0.0080(7) -0.3380(5) 0.0570(19) Uani 1 1 d . . . . .
H35 H 0.751494 -0.004540 -0.353525 0.068 Uiso 1 1 calc R U . . .
C36 C 0.8325(6) 0.0398(6) -0.2736(4) 0.0477(16) Uani 1 1 d . . . . .
H36 H 0.756895 0.078302 -0.245783 0.057 Uiso 1 1 calc R U . . .
C37 C 0.9436(7) 0.0312(6) -0.2508(4) 0.0481(16) Uani 1 1 d . . . . .
H37 H 0.945384 0.063059 -0.206153 0.058 Uiso 1 1 calc R U . . .


_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
W1 C3 2.018(5) . ?
W1 C2 2.024(5) . ?
W1 C1 2.038(5) . ?
W1 C4 2.067(5) . ?
W1 C8 2.161(4) . ?
W1 C5 2.175(4) . ?
W2 C26 2.012(5) . ?
W2 C27 2.030(5) . ?
W2 C25 2.054(5) . ?
W2 C28 2.065(5) . ?
W2 C19 2.162(4) . ?
W2 C22 2.166(4) . ?
S1 C14 1.728(4) . ?
S1 C11 1.731(4) . ?
S2 C16 1.742(4) . ?
S2 C13 1.746(4) . ?
S3 C18 1.729(4) . ?
S3 C15 1.732(4) . ?
O1 C1 1.146(6) . ?
O2 C2 1.158(6) . ?
O3 C3 1.151(6) . ?
O4 C4 1.127(6) . ?
O5 C5 1.317(5) . ?
O5 C6 1.460(5) . ?
O6 C8 1.326(5) . ?
O6 C9 1.462(5) . ?
O7 C25 1.142(6) . ?
O8 C26 1.153(6) . ?
O9 C27 1.144(5) . ?
O10 C28 1.130(6) . ?
O11 C19 1.316(5) . ?
O11 C20 1.456(6) . ?
O12 C22 1.323(5) . ?
O12 C23 1.469(5) . ?
C5 C11 1.449(6) . ?
C6 C7 1.492(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C12 1.461(6) . ?
C9 C10 1.505(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.390(6) . ?
C12 C13 1.411(6) . ?
C13 C14 1.402(6) . ?
C14 C15 1.412(6) . ?
C15 C16 1.389(6) . ?
C16 C17 1.421(6) . ?
C17 C18 1.392(6) . ?
C17 C22 1.463(6) . ?
C18 C19 1.449(6) . ?
C20 C21 1.497(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.444(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 C30 1.324(10) . ?
C29 C31 1.422(11) 2_656 ?
C29 H29 0.9500 . ?
C30 C31 1.366(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.358(10) . ?
C32 C37 1.365(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.351(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

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
C3 W1 C2 85.72(17) . . ?
C3 W1 C1 92.4(2) . . ?
C2 W1 C1 86.43(18) . . ?
C3 W1 C4 89.9(2) . . ?
C2 W1 C4 91.61(18) . . ?
C1 W1 C4 176.87(17) . . ?
C3 W1 C8 97.52(17) . . ?
C2 W1 C8 176.16(17) . . ?
C1 W1 C8 91.37(17) . . ?
C4 W1 C8 90.46(17) . . ?
C3 W1 C5 175.15(16) . . ?
C2 W1 C5 99.13(16) . . ?
C1 W1 C5 87.88(17) . . ?
C4 W1 C5 90.03(17) . . ?
C8 W1 C5 77.63(16) . . ?
C26 W2 C27 84.40(19) . . ?
C26 W2 C25 91.59(19) . . ?
C27 W2 C25 89.94(18) . . ?
C26 W2 C28 93.47(19) . . ?
C27 W2 C28 91.05(17) . . ?
C25 W2 C28 174.92(18) . . ?
C26 W2 C19 97.10(18) . . ?
C27 W2 C19 176.86(17) . . ?
C25 W2 C19 92.77(17) . . ?
C28 W2 C19 86.11(17) . . ?
C26 W2 C22 174.83(17) . . ?
C27 W2 C22 100.75(17) . . ?
C25 W2 C22 88.11(18) . . ?
C28 W2 C22 86.81(17) . . ?
C19 W2 C22 77.76(16) . . ?
C14 S1 C11 90.5(2) . . ?
C16 S2 C13 89.9(2) . . ?
C18 S3 C15 90.4(2) . . ?
C5 O5 C6 119.4(3) . . ?
C8 O6 C9 119.3(3) . . ?
C19 O11 C20 118.7(4) . . ?
C22 O12 C23 118.1(4) . . ?
O1 C1 W1 177.4(4) . . ?
O2 C2 W1 174.9(4) . . ?
O3 C3 W1 176.6(4) . . ?
O4 C4 W1 178.7(5) . . ?
O5 C5 C11 109.3(4) . . ?
O5 C5 W1 137.5(3) . . ?
C11 C5 W1 113.2(3) . . ?
O5 C6 C7 106.7(3) . . ?
O5 C6 H6A 110.4 . . ?
C7 C6 H6A 110.4 . . ?
O5 C6 H6B 110.4 . . ?
C7 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C8 C12 107.9(4) . . ?
O6 C8 W1 137.1(3) . . ?
C12 C8 W1 114.9(3) . . ?
O6 C9 C10 106.5(4) . . ?
O6 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
O6 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C5 118.9(4) . . ?
C12 C11 S1 113.3(3) . . ?
C5 C11 S1 127.8(3) . . ?
C11 C12 C13 111.3(4) . . ?
C11 C12 C8 115.4(4) . . ?
C13 C12 C8 133.2(4) . . ?
C14 C13 C12 112.6(4) . . ?
C14 C13 S2 112.8(3) . . ?
C12 C13 S2 134.6(3) . . ?
C13 C14 C15 111.8(4) . . ?
C13 C14 S1 112.2(3) . . ?
C15 C14 S1 136.0(3) . . ?
C16 C15 C14 112.5(4) . . ?
C16 C15 S3 112.6(3) . . ?
C14 C15 S3 134.9(3) . . ?
C15 C16 C17 112.6(4) . . ?
C15 C16 S2 113.1(3) . . ?
C17 C16 S2 134.2(3) . . ?
C18 C17 C16 111.1(4) . . ?
C18 C17 C22 114.7(4) . . ?
C16 C17 C22 134.2(4) . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 S3 113.4(3) . . ?
C19 C18 S3 127.2(3) . . ?
O11 C19 C18 109.5(4) . . ?
O11 C19 W2 137.6(3) . . ?
C18 C19 W2 112.9(3) . . ?
O11 C20 C21 107.9(4) . . ?
O11 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
O11 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O12 C22 C17 109.0(4) . . ?
O12 C22 W2 136.6(3) . . ?
C17 C22 W2 114.5(3) . . ?
C24 C23 O12 109.2(4) . . ?
C24 C23 H23A 109.8 . . ?
O12 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
O12 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 W2 177.9(5) . . ?
O8 C26 W2 178.4(4) . . ?
O9 C27 W2 175.4(4) . . ?
O10 C28 W2 177.1(4) . . ?
C30 C29 C31 118.3(7) . 2_656 ?
C30 C29 H29 120.8 . . ?
C31 C29 H29 120.8 2_656 . ?
C29 C30 C31 123.2(7) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C30 C31 C29 118.5(7) . 2_656 ?
C30 C31 H31 120.8 . . ?
C29 C31 H31 120.8 2_656 . ?
C33 C32 C37 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C37 C32 H32 120.0 . . ?
C32 C33 C34 120.6(6) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 119.5(6) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 119.6(6) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C32 121.0(6) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?

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
C6 O5 C5 C11 178.7(4) . . . . ?
C6 O5 C5 W1 1.4(6) . . . . ?
C5 O5 C6 C7 -177.4(4) . . . . ?
C9 O6 C8 C12 -179.6(4) . . . . ?
C9 O6 C8 W1 -0.6(6) . . . . ?
C8 O6 C9 C10 -176.5(4) . . . . ?
O5 C5 C11 C12 -178.9(4) . . . . ?
W1 C5 C11 C12 -0.9(5) . . . . ?
O5 C5 C11 S1 2.5(6) . . . . ?
W1 C5 C11 S1 -179.5(3) . . . . ?
C14 S1 C11 C12 -0.2(4) . . . . ?
C14 S1 C11 C5 178.5(4) . . . . ?
C5 C11 C12 C13 -178.6(4) . . . . ?
S1 C11 C12 C13 0.2(5) . . . . ?
C5 C11 C12 C8 0.1(6) . . . . ?
S1 C11 C12 C8 178.8(3) . . . . ?
O6 C8 C12 C11 -179.9(4) . . . . ?
W1 C8 C12 C11 0.8(5) . . . . ?
O6 C8 C12 C13 -1.6(7) . . . . ?
W1 C8 C12 C13 179.2(4) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C8 C12 C13 C14 -178.4(5) . . . . ?
C11 C12 C13 S2 178.3(4) . . . . ?
C8 C12 C13 S2 -0.1(8) . . . . ?
C16 S2 C13 C14 0.8(4) . . . . ?
C16 S2 C13 C12 -177.5(5) . . . . ?
C12 C13 C14 C15 177.3(4) . . . . ?
S2 C13 C14 C15 -1.4(5) . . . . ?
C12 C13 C14 S1 -0.1(5) . . . . ?
S2 C13 C14 S1 -178.8(2) . . . . ?
C11 S1 C14 C13 0.2(4) . . . . ?
C11 S1 C14 C15 -176.4(5) . . . . ?
C13 C14 C15 C16 1.4(6) . . . . ?
S1 C14 C15 C16 178.0(4) . . . . ?
C13 C14 C15 S3 -176.8(4) . . . . ?
S1 C14 C15 S3 -0.2(8) . . . . ?
C18 S3 C15 C16 -1.2(4) . . . . ?
C18 S3 C15 C14 176.9(5) . . . . ?
C14 C15 C16 C17 -177.0(4) . . . . ?
S3 C15 C16 C17 1.6(5) . . . . ?
C14 C15 C16 S2 -0.8(5) . . . . ?
S3 C15 C16 S2 177.8(2) . . . . ?
C13 S2 C16 C15 0.0(4) . . . . ?
C13 S2 C16 C17 175.1(5) . . . . ?
C15 C16 C17 C18 -1.1(6) . . . . ?
S2 C16 C17 C18 -176.3(4) . . . . ?
C15 C16 C17 C22 -178.4(5) . . . . ?
S2 C16 C17 C22 6.5(8) . . . . ?
C16 C17 C18 C19 178.8(4) . . . . ?
C22 C17 C18 C19 -3.3(6) . . . . ?
C16 C17 C18 S3 0.2(5) . . . . ?
C22 C17 C18 S3 178.0(3) . . . . ?
C15 S3 C18 C17 0.6(4) . . . . ?
C15 S3 C18 C19 -177.9(4) . . . . ?
C20 O11 C19 C18 177.8(4) . . . . ?
C20 O11 C19 W2 1.6(7) . . . . ?
C17 C18 C19 O11 179.2(4) . . . . ?
S3 C18 C19 O11 -2.4(6) . . . . ?
C17 C18 C19 W2 -3.7(5) . . . . ?
S3 C18 C19 W2 174.8(3) . . . . ?
C19 O11 C20 C21 177.4(5) . . . . ?
C23 O12 C22 C17 178.1(4) . . . . ?
C23 O12 C22 W2 0.0(6) . . . . ?
C18 C17 C22 O12 -169.8(4) . . . . ?
C16 C17 C22 O12 7.4(7) . . . . ?
C18 C17 C22 W2 8.7(5) . . . . ?
C16 C17 C22 W2 -174.1(4) . . . . ?
C22 O12 C23 C24 -167.2(5) . . . . ?
C31 C29 C30 C31 0.5(11) 2_656 . . . ?
C29 C30 C31 C29 -0.5(11) . . . 2_656 ?
C37 C32 C33 C34 -1.1(11) . . . . ?
C32 C33 C34 C35 0.1(11) . . . . ?
C33 C34 C35 C36 1.3(11) . . . . ?
C34 C35 C36 C37 -1.7(11) . . . . ?
C35 C36 C37 C32 0.8(10) . . . . ?
C33 C32 C37 C36 0.6(11) . . . . ?

_refine_diff_density_max         1.695
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.164

####################################################################### 
# 
# 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_mo_ZL334F4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2032759'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-19 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         ?
_chemical_formula_sum            'C30.85 H22.85 Cr2 O12 S3'
_chemical_formula_weight         785.75

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

# start Validation Reply Form
_vrf_PLAT220_mo_ZL334F4_0m_a     
;
PROBLEM: NonSolvent Resd 1 C Ueq(max) / Ueq(min) Range 7.5 Ratio
RESPONSE: There is a large amount of disorder (ethyl chain groups, benzene solvent) in the structure. These have been modeled accordingly using free variables. Dynamically disordered ethyl groups (that are tethered to a relatively rigid backbone) as well as benzene solvent molecules on special positions may exhibit such unusual ratios. 
;
_vrf_PLAT250_mo_ZL334F4_0m_a     
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor 6.5 Note
RESPONSE: Highly disordered benzene solvent, as well as ethyl side chains. Although alternative positions of the ethyl chains have been modeled using free variables, there is likely other components in the disordered benzene molecule that could not be modeled.
;
# end Validation Reply Form

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7421(13)
_cell_length_b                   16.0557(18)
_cell_length_c                   21.988(3)
_cell_angle_alpha                101.964(4)
_cell_angle_beta                 99.888(4)
_cell_angle_gamma                103.629(4)
_cell_volume                     3507.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.51
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.244
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4945
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.8793.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108937
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         26.372
_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             14354
_reflns_number_gt                10935
_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       'APEX III (Bruker AXS, 2016)'
_computing_cell_refinement       'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT-2016/2 (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0422P)²+22.9566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14354
_refine_ls_number_parameters     908
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_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
Cr1 Cr 0.63433(8) 0.26235(5) 0.45072(4) 0.01660(18) Uani 1 1 d . . . . .
Cr2 Cr 0.82489(7) 0.92297(5) 0.34908(4) 0.01435(17) Uani 1 1 d . . . . .
Cr3 Cr 0.16812(8) 0.05666(5) 0.16277(4) 0.01975(19) Uani 1 1 d . . . . .
Cr4 Cr 0.36804(8) 0.71972(6) 0.06587(4) 0.0246(2) Uani 1 1 d . . . . .
S1 S 0.42377(13) 0.47122(9) 0.41067(8) 0.0301(3) Uani 1 1 d . . . . .
S2 S 0.80419(12) 0.58748(8) 0.39081(7) 0.0213(3) Uani 1 1 d . . . . .
S3 S 0.48871(12) 0.70123(8) 0.37100(7) 0.0249(3) Uani 1 1 d . . . . .
S4 S -0.04467(13) 0.26151(9) 0.11572(7) 0.0234(3) Uani 1 1 d . . . . .
S5 S 0.33741(14) 0.37755(10) 0.09803(9) 0.0371(4) Uani 1 1 d . . . . .
S6 S 0.02959(13) 0.49866(9) 0.08872(7) 0.0270(3) Uani 1 1 d . . . . .
O1 O 0.7438(4) 0.3954(2) 0.58045(19) 0.0289(9) Uani 1 1 d . . . . .
O2 O 0.5121(4) 0.1066(3) 0.4999(2) 0.0355(10) Uani 1 1 d . . . . .
O3 O 0.8514(4) 0.1748(3) 0.4768(2) 0.0353(10) Uani 1 1 d . . . . .
O4 O 0.5488(5) 0.1759(3) 0.3073(2) 0.0429(11) Uani 1 1 d . . . . .
O5 O 0.8447(4) 0.4070(3) 0.4193(2) 0.0357(10) Uani 1 1 d . . . . .
O6 O 0.3560(3) 0.2980(2) 0.44210(18) 0.0214(8) Uani 1 1 d . . . . .
O7 O 0.8457(4) 0.9815(3) 0.4926(2) 0.0339(9) Uani 1 1 d . . . . .
O8 O 0.8020(4) 1.0983(2) 0.3249(2) 0.0323(9) Uani 1 1 d . . . . .
O9 O 1.1014(4) 1.0245(2) 0.3484(2) 0.0309(9) Uani 1 1 d . . . . .
O10 O 0.7485(4) 0.8184(3) 0.2098(2) 0.0359(10) Uani 1 1 d . . . . .
O11 O 0.5259(3) 0.8827(2) 0.35162(16) 0.0169(7) Uani 1 1 d . . . . .
O12 O 0.9495(3) 0.7672(2) 0.36173(19) 0.0243(8) Uani 1 1 d . . . . .
O13 O 0.2441(5) 0.1849(3) 0.2952(2) 0.0465(12) Uani 1 1 d . . . . .
O14 O 0.0510(4) -0.1014(3) 0.21056(19) 0.0306(9) Uani 1 1 d . . . . .
O15 O 0.3888(4) -0.0266(3) 0.1939(2) 0.0345(10) Uani 1 1 d . . . . .
O16 O 0.1025(5) -0.0402(3) 0.0210(2) 0.0420(11) Uani 1 1 d . . . . .
O17 O -0.1136(3) 0.0869(2) 0.14627(18) 0.0248(8) Uani 1 1 d . . . . .
O18 O 0.3757(4) 0.1952(2) 0.1241(2) 0.0287(9) Uani 1 1 d . . . . .
O19 O 0.4337(6) 0.7797(4) 0.2116(3) 0.0600(14) Uani 1 1 d . . . . .
O20 O 0.3490(4) 0.8979(3) 0.0453(2) 0.0373(10) Uani 1 1 d . . . . .
O21 O 0.2532(5) 0.6295(3) -0.0748(2) 0.0499(12) Uani 1 1 d . . . . .
O22 O 0.6349(4) 0.8103(3) 0.0469(2) 0.0434(11) Uani 1 1 d . . . . .
O23 O 0.0709(4) 0.6825(2) 0.07297(19) 0.0273(8) Uani 1 1 d . . . . .
O24 O 0.4917(4) 0.5646(3) 0.0825(3) 0.0497(13) Uani 1 1 d . . . . .
C1 C 0.7001(5) 0.3434(3) 0.5331(3) 0.0223(11) Uani 1 1 d . . . . .
C2 C 0.5493(5) 0.1653(3) 0.4802(3) 0.0222(11) Uani 1 1 d . . . . .
C3 C 0.7742(5) 0.2110(3) 0.4646(3) 0.0212(11) Uani 1 1 d . . . . .
C4 C 0.5782(5) 0.2046(3) 0.3604(3) 0.0250(12) Uani 1 1 d . . . . .
C5 C 0.7268(5) 0.3705(3) 0.4256(2) 0.0173(10) Uani 1 1 d . . . . .
C6 C 0.9474(7) 0.3627(5) 0.4307(5) 0.069(3) Uani 1 1 d . . . . .
H6A H 0.932240 0.309536 0.395147 0.083 Uiso 0.693(11) 1 calc R U P A 1
H6B H 0.948995 0.344253 0.471026 0.083 Uiso 0.693(11) 1 calc R U P A 1
H6C H 0.909629 0.297870 0.422895 0.083 Uiso 0.307(11) 1 calc R U P A 2
H6D H 1.002747 0.387146 0.474738 0.083 Uiso 0.307(11) 1 calc R U P A 2
C8 C 0.4796(5) 0.3153(3) 0.4384(2) 0.0183(10) Uani 1 1 d . . . . .
C9 C 0.2933(5) 0.2152(3) 0.4556(3) 0.0223(11) Uani 1 1 d . . . . .
H9A H 0.336149 0.213351 0.498773 0.027 Uiso 1 1 calc R U . . .
H9B H 0.300644 0.163989 0.423922 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1511(5) 0.2115(4) 0.4520(3) 0.0270(12) Uani 1 1 d . . . . .
H10A H 0.110222 0.214387 0.409360 0.040 Uiso 1 1 calc R U . . .
H10B H 0.145114 0.261847 0.484173 0.040 Uiso 1 1 calc R U . . .
H10C H 0.105191 0.155930 0.460127 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5184(5) 0.3994(3) 0.4225(3) 0.0198(11) Uani 1 1 d . . . . .
C12 C 0.6460(5) 0.4298(3) 0.4160(2) 0.0186(10) Uani 1 1 d . . . . .
C13 C 0.6680(5) 0.5142(3) 0.4028(3) 0.0216(11) Uani 1 1 d . . . . .
C14 C 0.5564(5) 0.5443(3) 0.3981(3) 0.0258(12) Uani 1 1 d . . . . .
C15 C 0.5814(5) 0.6286(3) 0.3840(3) 0.0225(11) Uani 1 1 d . . . . .
C16 C 0.7113(5) 0.6601(3) 0.3798(3) 0.0197(11) Uani 1 1 d . . . . .
C17 C 0.7377(5) 0.7452(3) 0.3680(2) 0.0177(10) Uani 1 1 d . . . . .
C18 C 0.6253(5) 0.7750(3) 0.3620(2) 0.0186(10) Uani 1 1 d . . . . .
C19 C 0.8547(5) 0.8071(3) 0.3615(2) 0.0175(10) Uani 1 1 d . . . . .
C20 C 1.0773(5) 0.8132(4) 0.3529(3) 0.0325(14) Uani 1 1 d . . . . .
H20A H 1.125563 0.862000 0.391369 0.039 Uiso 1 1 calc R U . . .
H20B H 1.065218 0.838716 0.315726 0.039 Uiso 1 1 calc R U . . .
C21 C 1.1515(8) 0.7468(6) 0.3421(6) 0.091(4) Uani 1 1 d . . . . .
H21A H 1.110820 0.704485 0.300296 0.136 Uiso 1 1 calc R U . . .
H21B H 1.150001 0.715024 0.375641 0.136 Uiso 1 1 calc R U . . .
H21C H 1.242873 0.776846 0.343190 0.136 Uiso 1 1 calc R U . . .
C22 C 0.6385(4) 0.8625(3) 0.3522(2) 0.0122(9) Uani 1 1 d . . . . .
C23 C 0.5181(5) 0.9694(3) 0.3444(3) 0.0211(11) Uani 1 1 d . . . . .
H23A H 0.538843 0.978111 0.303639 0.025 Uiso 1 1 calc R U . . .
H23B H 0.580903 1.016925 0.380064 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3777(5) 0.9707(4) 0.3451(3) 0.0302(13) Uani 1 1 d . . . . .
H24A H 0.316982 0.924258 0.308913 0.045 Uiso 1 1 calc R U . . .
H24B H 0.367383 1.028711 0.341608 0.045 Uiso 1 1 calc R U . . .
H24C H 0.357845 0.960020 0.385139 0.045 Uiso 1 1 calc R U . . .
C25 C 0.8436(5) 0.9625(3) 0.4398(3) 0.0209(11) Uani 1 1 d . . . . .
C26 C 0.8019(5) 1.0301(3) 0.3345(3) 0.0218(11) Uani 1 1 d . . . . .
C27 C 1.0000(5) 0.9819(3) 0.3491(3) 0.0201(11) Uani 1 1 d . . . . .
C28 C 0.7785(5) 0.8600(3) 0.2613(3) 0.0214(11) Uani 1 1 d . . . . .
C29 C 0.2158(5) 0.1357(4) 0.2464(3) 0.0283(12) Uani 1 1 d . . . . .
C30 C 0.0861(5) -0.0403(4) 0.1914(3) 0.0234(11) Uani 1 1 d . . . . .
C31 C 0.3111(5) 0.0108(4) 0.1817(3) 0.0246(11) Uani 1 1 d . . . . .
C32 C 0.1255(5) -0.0057(4) 0.0740(3) 0.0276(12) Uani 1 1 d . . . . .
C33 C 0.0121(5) 0.1072(3) 0.1443(3) 0.0222(11) Uani 1 1 d . . . . .
C34 C -0.1724(5) 0.0068(4) 0.1632(3) 0.0267(12) Uani 1 1 d . . . . .
H34A H -0.127469 0.008447 0.206871 0.032 Uiso 1 1 calc R U . . .
H34B H -0.164432 -0.045756 0.132995 0.032 Uiso 1 1 calc R U . . .
C35 C -0.3155(5) 0.0018(4) 0.1599(3) 0.0375(15) Uani 1 1 d . . . . .
H35A H -0.357800 0.002853 0.117014 0.056 Uiso 1 1 calc R U . . .
H35B H -0.321989 0.052625 0.191435 0.056 Uiso 1 1 calc R U . . .
H35C H -0.359549 -0.053357 0.169214 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2588(5) 0.1625(3) 0.1340(3) 0.0217(11) Uani 1 1 d . . . . .
C37 C 0.4761(6) 0.1486(4) 0.1329(3) 0.0374(15) Uani 1 1 d . . . . .
H37A H 0.442468 0.086683 0.106255 0.045 Uiso 1 1 calc R U . . .
H37B H 0.500404 0.147636 0.178240 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5913(7) 0.1966(5) 0.1138(4) 0.054(2) Uani 1 1 d . . . . .
H38A H 0.565428 0.198659 0.069248 0.081 Uiso 1 1 calc R U . . .
H38B H 0.659925 0.165936 0.117874 0.081 Uiso 1 1 calc R U . . .
H38C H 0.625395 0.257221 0.141400 0.081 Uiso 1 1 calc R U . . .
C39 C 0.0498(5) 0.1902(3) 0.1278(2) 0.0215(11) Uani 1 1 d . . . . .
C40 C 0.1776(5) 0.2197(3) 0.1220(3) 0.0234(11) Uani 1 1 d . . . . .
C41 C 0.2005(5) 0.3034(4) 0.1083(3) 0.0253(12) Uani 1 1 d . . . . .
C42 C 0.0904(5) 0.3355(3) 0.1040(3) 0.0238(11) Uani 1 1 d . . . . .
C43 C 0.1167(5) 0.4210(4) 0.0938(3) 0.0262(12) Uani 1 1 d . . . . .
C44 C 0.2476(5) 0.4527(4) 0.0892(3) 0.0321(14) Uani 1 1 d . . . . .
C45 C 0.2766(5) 0.5406(4) 0.0821(3) 0.0309(13) Uani 1 1 d . . . . .
C46 C 0.1674(5) 0.5730(3) 0.0806(3) 0.0261(12) Uani 1 1 d . . . . .
C47 C 0.1850(6) 0.6627(4) 0.0740(3) 0.0271(12) Uani 1 1 d . . . . .
C48 C 0.3955(5) 0.6027(4) 0.0779(3) 0.0309(13) Uani 1 1 d . . . . .
C49 C 0.6249(6) 0.6161(5) 0.0828(5) 0.060(2) Uani 1 1 d . . . . .
H49A H 0.623848 0.636373 0.043175 0.072 Uiso 0.693(11) 1 calc R U P A 1
H49B H 0.656975 0.668838 0.119835 0.072 Uiso 0.693(11) 1 calc R U P A 1
H49C H 0.633252 0.680433 0.091735 0.072 Uiso 0.307(11) 1 calc R U P A 2
H49D H 0.648675 0.596488 0.041671 0.072 Uiso 0.307(11) 1 calc R U P A 2
C51 C 0.0630(5) 0.7688(3) 0.0656(3) 0.0271(12) Uani 1 1 d . . . . .
H51A H 0.085302 0.777611 0.025109 0.032 Uiso 1 1 calc R U . . .
H51B H 0.125307 0.816309 0.101479 0.032 Uiso 1 1 calc R U . . .
C52 C -0.0770(6) 0.7714(4) 0.0652(3) 0.0338(14) Uani 1 1 d . . . . .
H52A H -0.137280 0.725767 0.028415 0.051 Uiso 1 1 calc R U . . .
H52B H -0.085405 0.829930 0.062063 0.051 Uiso 1 1 calc R U . . .
H52C H -0.098983 0.760172 0.104722 0.051 Uiso 1 1 calc R U . . .
C53 C 0.4122(6) 0.7603(4) 0.1576(3) 0.0359(14) Uani 1 1 d . . . . .
C54 C 0.3468(5) 0.8293(4) 0.0540(3) 0.0279(12) Uani 1 1 d . . . . .
C55 C 0.3004(6) 0.6639(4) -0.0225(3) 0.0310(13) Uani 1 1 d . . . . .
C56 C 0.5373(6) 0.7719(4) 0.0558(3) 0.0306(13) Uani 1 1 d . . . . .
C57 C 1.1080(16) 0.3491(8) 0.2755(6) 0.056(4) Uani 0.579(9) 1 d . . P B 1
H57 H 1.190222 0.335895 0.279841 0.067 Uiso 0.579(9) 1 calc R U P B 1
C58 C 0.9996(14) 0.2886(9) 0.2800(6) 0.050(3) Uani 0.579(9) 1 d . . P B 1
H58 H 1.007373 0.234654 0.289329 0.060 Uiso 0.579(9) 1 calc R U P B 1
C59 C 0.877(2) 0.3058(14) 0.2707(7) 0.097(4) Uani 0.579(9) 1 d . . P B 1
H59 H 0.799532 0.262682 0.271363 0.117 Uiso 0.579(9) 1 calc R U P B 1
C60 C 0.8703(19) 0.3859(13) 0.2608(7) 0.076(6) Uani 0.579(9) 1 d . . P B 1
H60 H 0.787840 0.398781 0.256006 0.091 Uiso 0.579(9) 1 calc R U P B 1
C61 C 0.976(3) 0.4469(12) 0.2575(7) 0.092(7) Uani 0.579(9) 1 d . . P B 1
H61 H 0.968245 0.501974 0.250200 0.110 Uiso 0.579(9) 1 calc R U P B 1
C62 C 1.099(2) 0.4285(10) 0.2650(7) 0.071(5) Uani 0.579(9) 1 d . . P B 1
H62 H 1.175577 0.471057 0.262750 0.085 Uiso 0.579(9) 1 calc R U P B 1
C50A C 0.7093(10) 0.5591(8) 0.0867(8) 0.064(4) Uani 0.693(11) 1 d . . P A 1
H50A H 0.709922 0.539704 0.126159 0.096 Uiso 0.693(11) 1 calc R U P A 1
H50B H 0.798955 0.591588 0.086879 0.096 Uiso 0.693(11) 1 calc R U P A 1
H50C H 0.676674 0.507206 0.049810 0.096 Uiso 0.693(11) 1 calc R U P A 1
C7A C 1.0766(9) 0.4313(7) 0.4350(6) 0.043(2) Uani 0.693(11) 1 d . . P A 1
H7AA H 1.071199 0.451355 0.395728 0.065 Uiso 0.693(11) 1 calc R U P A 1
H7AB H 1.149378 0.404317 0.440341 0.065 Uiso 0.693(11) 1 calc R U P A 1
H7AC H 1.092115 0.482025 0.471696 0.065 Uiso 0.693(11) 1 calc R U P A 1
C63 C 0.387(3) 0.397(2) 0.2571(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
H63 H 0.345635 0.343914 0.266834 0.117 Uiso 0.418(10) 1 calc R U P C 1
C64 C 0.514(3) 0.4066(19) 0.2511(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
H64 H 0.556863 0.361795 0.254186 0.117 Uiso 0.418(10) 1 calc R U P C 1
C65 C 0.578(3) 0.4917(18) 0.2394(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
H65 H 0.667108 0.506214 0.235382 0.117 Uiso 0.418(10) 1 calc R U P C 1
C66 C 0.503(3) 0.5475(19) 0.2349(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
H66 H 0.544121 0.602462 0.227406 0.117 Uiso 0.418(10) 1 calc R U P C 1
C67 C 0.376(3) 0.5351(18) 0.2397(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
H67 H 0.335148 0.580656 0.235461 0.117 Uiso 0.418(10) 1 calc R U P C 1
C68 C 0.306(3) 0.4593(18) 0.2504(9) 0.097(4) Uani 0.418(10) 1 d D . P C 1
C50B C 0.722(2) 0.5904(15) 0.1458(13) 0.043(2) Uani 0.307(11) 1 d . . P A 2
H50D H 0.706992 0.619322 0.186695 0.065 Uiso 0.307(11) 1 calc R U P A 2
H50E H 0.815285 0.611714 0.145723 0.065 Uiso 0.307(11) 1 calc R U P A 2
H50F H 0.697642 0.526034 0.140088 0.065 Uiso 0.307(11) 1 calc R U P A 2
C7B C 1.037(3) 0.388(2) 0.3733(18) 0.066(10) Uani 0.307(11) 1 d . . P A 2
H7BA H 0.980147 0.362505 0.330357 0.099 Uiso 0.307(11) 1 calc R U P A 2
H7BB H 1.112719 0.363716 0.377109 0.099 Uiso 0.307(11) 1 calc R U P A 2
H7BC H 1.068743 0.452848 0.380844 0.099 Uiso 0.307(11) 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
Cr1 C3 1.887(5) . ?
Cr1 C1 1.903(6) . ?
Cr1 C2 1.906(5) . ?
Cr1 C4 1.930(6) . ?
Cr1 C5 2.021(5) . ?
Cr1 C8 2.040(5) . ?
Cr2 C26 1.877(5) . ?
Cr2 C27 1.896(5) . ?
Cr2 C28 1.902(6) . ?
Cr2 C25 1.924(6) . ?
Cr2 C19 2.024(5) . ?
Cr2 C22 2.028(5) . ?
Cr3 C31 1.875(5) . ?
Cr3 C30 1.884(6) . ?
Cr3 C29 1.912(6) . ?
Cr3 C32 1.921(6) . ?
Cr3 C36 2.029(5) . ?
Cr3 C33 2.043(5) . ?
Cr4 C56 1.885(6) . ?
Cr4 C54 1.890(6) . ?
Cr4 C55 1.896(7) . ?
Cr4 C53 1.923(7) . ?
Cr4 C47 2.019(6) . ?
Cr4 C48 2.031(6) . ?
S1 C14 1.722(5) . ?
S1 C11 1.736(5) . ?
S2 C16 1.731(5) . ?
S2 C13 1.745(5) . ?
S3 C18 1.725(5) . ?
S3 C15 1.737(5) . ?
S4 C39 1.729(5) . ?
S4 C42 1.739(5) . ?
S5 C44 1.734(6) . ?
S5 C41 1.741(5) . ?
S6 C46 1.731(5) . ?
S6 C43 1.737(5) . ?
O1 C1 1.136(6) . ?
O2 C2 1.134(6) . ?
O3 C3 1.145(6) . ?
O4 C4 1.123(7) . ?
O5 C5 1.307(6) . ?
O5 C6 1.461(7) . ?
O6 C8 1.311(6) . ?
O6 C9 1.457(5) . ?
O7 C25 1.131(6) . ?
O8 C26 1.157(6) . ?
O9 C27 1.147(6) . ?
O10 C28 1.136(6) . ?
O11 C22 1.322(5) . ?
O11 C23 1.453(5) . ?
O12 C19 1.324(6) . ?
O12 C20 1.463(6) . ?
O13 C29 1.137(7) . ?
O14 C30 1.154(6) . ?
O15 C31 1.164(6) . ?
O16 C32 1.138(7) . ?
O17 C33 1.322(6) . ?
O17 C34 1.446(6) . ?
O18 C36 1.315(6) . ?
O18 C37 1.458(6) . ?
O19 C53 1.131(8) . ?
O20 C54 1.153(7) . ?
O21 C55 1.134(7) . ?
O22 C56 1.155(7) . ?
O23 C47 1.335(7) . ?
O23 C51 1.448(6) . ?
O24 C48 1.319(7) . ?
O24 C49 1.473(7) . ?
C5 C12 1.454(7) . ?
C6 C7A 1.530(11) . ?
C6 C7B 1.77(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C8 C11 1.450(6) . ?
C9 C10 1.502(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.384(7) . ?
C12 C13 1.418(7) . ?
C13 C14 1.390(7) . ?
C14 C15 1.426(6) . ?
C15 C16 1.394(7) . ?
C16 C17 1.415(6) . ?
C17 C18 1.395(7) . ?
C17 C19 1.456(6) . ?
C18 C22 1.443(6) . ?
C20 C21 1.481(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.516(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 C39 1.439(7) . ?
C34 C35 1.509(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C40 1.440(7) . ?
C37 C38 1.473(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.380(7) . ?
C40 C41 1.412(7) . ?
C41 C42 1.394(7) . ?
C42 C43 1.408(7) . ?
C43 C44 1.406(7) . ?
C44 C45 1.419(8) . ?
C45 C46 1.389(8) . ?
C45 C48 1.454(7) . ?
C46 C47 1.449(7) . ?
C49 C50A 1.436(12) . ?
C49 C50B 1.77(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C51 C52 1.512(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C57 C58 1.361(19) . ?
C57 C62 1.36(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.40(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.36(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.34(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.42(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C63 C64 1.365(18) . ?
C63 C68 1.49(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.47(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.349(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.36(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.362(18) . ?
C67 H67 0.9500 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 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
C3 Cr1 C1 90.9(2) . . ?
C3 Cr1 C2 80.8(2) . . ?
C1 Cr1 C2 95.5(2) . . ?
C3 Cr1 C4 94.3(2) . . ?
C1 Cr1 C4 166.8(2) . . ?
C2 Cr1 C4 97.4(2) . . ?
C3 Cr1 C5 99.7(2) . . ?
C1 Cr1 C5 80.7(2) . . ?
C2 Cr1 C5 176.1(2) . . ?
C4 Cr1 C5 86.4(2) . . ?
C3 Cr1 C8 177.5(2) . . ?
C1 Cr1 C8 88.3(2) . . ?
C2 Cr1 C8 96.9(2) . . ?
C4 Cr1 C8 86.9(2) . . ?
C5 Cr1 C8 82.50(19) . . ?
C26 Cr2 C27 79.9(2) . . ?
C26 Cr2 C28 95.5(2) . . ?
C27 Cr2 C28 95.3(2) . . ?
C26 Cr2 C25 93.5(2) . . ?
C27 Cr2 C25 96.0(2) . . ?
C28 Cr2 C25 166.6(2) . . ?
C26 Cr2 C19 177.2(2) . . ?
C27 Cr2 C19 98.2(2) . . ?
C28 Cr2 C19 82.7(2) . . ?
C25 Cr2 C19 88.8(2) . . ?
C26 Cr2 C22 99.7(2) . . ?
C27 Cr2 C22 178.0(2) . . ?
C28 Cr2 C22 86.7(2) . . ?
C25 Cr2 C22 82.1(2) . . ?
C19 Cr2 C22 82.30(19) . . ?
C31 Cr3 C30 80.3(2) . . ?
C31 Cr3 C29 91.6(2) . . ?
C30 Cr3 C29 92.7(2) . . ?
C31 Cr3 C32 92.6(2) . . ?
C30 Cr3 C32 96.2(2) . . ?
C29 Cr3 C32 170.7(2) . . ?
C31 Cr3 C36 99.2(2) . . ?
C30 Cr3 C36 178.7(2) . . ?
C29 Cr3 C36 86.1(2) . . ?
C32 Cr3 C36 85.1(2) . . ?
C31 Cr3 C33 178.6(2) . . ?
C30 Cr3 C33 99.1(2) . . ?
C29 Cr3 C33 87.2(2) . . ?
C32 Cr3 C33 88.7(2) . . ?
C36 Cr3 C33 81.4(2) . . ?
C56 Cr4 C54 80.2(2) . . ?
C56 Cr4 C55 93.8(3) . . ?
C54 Cr4 C55 91.5(2) . . ?
C56 Cr4 C53 95.4(3) . . ?
C54 Cr4 C53 94.0(3) . . ?
C55 Cr4 C53 169.9(2) . . ?
C56 Cr4 C47 178.4(3) . . ?
C54 Cr4 C47 99.6(2) . . ?
C55 Cr4 C47 84.6(2) . . ?
C53 Cr4 C47 86.2(2) . . ?
C56 Cr4 C48 98.3(2) . . ?
C54 Cr4 C48 178.4(2) . . ?
C55 Cr4 C48 88.2(3) . . ?
C53 Cr4 C48 86.5(3) . . ?
C47 Cr4 C48 81.9(2) . . ?
C14 S1 C11 90.3(2) . . ?
C16 S2 C13 89.8(2) . . ?
C18 S3 C15 90.1(2) . . ?
C39 S4 C42 89.9(2) . . ?
C44 S5 C41 90.6(3) . . ?
C46 S6 C43 90.5(2) . . ?
C5 O5 C6 119.0(4) . . ?
C8 O6 C9 119.6(4) . . ?
C22 O11 C23 119.3(4) . . ?
C19 O12 C20 119.7(4) . . ?
C33 O17 C34 120.0(4) . . ?
C36 O18 C37 119.7(4) . . ?
C47 O23 C51 119.0(4) . . ?
C48 O24 C49 118.8(5) . . ?
O1 C1 Cr1 175.6(5) . . ?
O2 C2 Cr1 172.5(5) . . ?
O3 C3 Cr1 172.6(5) . . ?
O4 C4 Cr1 175.8(5) . . ?
O5 C5 C12 108.4(4) . . ?
O5 C5 Cr1 137.8(4) . . ?
C12 C5 Cr1 113.6(3) . . ?
O5 C6 C7A 105.5(6) . . ?
O5 C6 C7B 101.2(9) . . ?
O5 C6 H6A 110.6 . . ?
C7A C6 H6A 110.6 . . ?
O5 C6 H6B 110.6 . . ?
C7A C6 H6B 110.6 . . ?
H6A C6 H6B 108.8 . . ?
O5 C6 H6C 111.5 . . ?
C7B C6 H6C 111.5 . . ?
O5 C6 H6D 111.5 . . ?
C7B C6 H6D 111.5 . . ?
H6C C6 H6D 109.4 . . ?
O6 C8 C11 109.5(4) . . ?
O6 C8 Cr1 139.6(3) . . ?
C11 C8 Cr1 110.9(3) . . ?
O6 C9 C10 107.2(4) . . ?
O6 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O6 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 118.7(4) . . ?
C12 C11 S1 113.3(4) . . ?
C8 C11 S1 128.0(4) . . ?
C11 C12 C13 111.1(4) . . ?
C11 C12 C5 114.2(4) . . ?
C13 C12 C5 134.7(4) . . ?
C14 C13 C12 112.7(4) . . ?
C14 C13 S2 113.5(4) . . ?
C12 C13 S2 133.8(4) . . ?
C13 C14 C15 111.2(4) . . ?
C13 C14 S1 112.7(4) . . ?
C15 C14 S1 136.1(4) . . ?
C16 C15 C14 112.1(4) . . ?
C16 C15 S3 112.7(3) . . ?
C14 C15 S3 135.2(4) . . ?
C15 C16 C17 112.2(4) . . ?
C15 C16 S2 113.3(3) . . ?
C17 C16 S2 134.5(4) . . ?
C18 C17 C16 111.4(4) . . ?
C18 C17 C19 114.5(4) . . ?
C16 C17 C19 134.2(4) . . ?
C17 C18 C22 117.6(4) . . ?
C17 C18 S3 113.6(3) . . ?
C22 C18 S3 128.8(4) . . ?
O12 C19 C17 108.1(4) . . ?
O12 C19 Cr2 138.4(4) . . ?
C17 C19 Cr2 113.4(3) . . ?
O12 C20 C21 107.1(5) . . ?
O12 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
O12 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O11 C22 C18 109.9(4) . . ?
O11 C22 Cr2 137.7(3) . . ?
C18 C22 Cr2 112.2(3) . . ?
O11 C23 C24 106.0(4) . . ?
O11 C23 H23A 110.5 . . ?
C24 C23 H23A 110.5 . . ?
O11 C23 H23B 110.5 . . ?
C24 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 Cr2 174.9(5) . . ?
O8 C26 Cr2 172.4(4) . . ?
O9 C27 Cr2 173.3(4) . . ?
O10 C28 Cr2 176.4(5) . . ?
O13 C29 Cr3 177.9(5) . . ?
O14 C30 Cr3 171.6(5) . . ?
O15 C31 Cr3 171.8(5) . . ?
O16 C32 Cr3 177.8(5) . . ?
O17 C33 C39 110.4(4) . . ?
O17 C33 Cr3 137.6(4) . . ?
C39 C33 Cr3 111.9(4) . . ?
O17 C34 C35 107.2(4) . . ?
O17 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
O17 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O18 C36 C40 109.3(4) . . ?
O18 C36 Cr3 136.9(4) . . ?
C40 C36 Cr3 113.8(4) . . ?
O18 C37 C38 107.3(5) . . ?
O18 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O18 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C33 117.6(5) . . ?
C40 C39 S4 114.2(4) . . ?
C33 C39 S4 128.1(4) . . ?
C39 C40 C41 110.8(5) . . ?
C39 C40 C36 114.9(5) . . ?
C41 C40 C36 134.2(5) . . ?
C42 C41 C40 113.2(5) . . ?
C42 C41 S5 112.4(4) . . ?
C40 C41 S5 134.3(4) . . ?
C41 C42 C43 112.5(5) . . ?
C41 C42 S4 111.9(4) . . ?
C43 C42 S4 135.6(4) . . ?
C44 C43 C42 112.1(5) . . ?
C44 C43 S6 112.1(4) . . ?
C42 C43 S6 135.7(4) . . ?
C43 C44 C45 112.3(5) . . ?
C43 C44 S5 112.4(4) . . ?
C45 C44 S5 135.2(4) . . ?
C46 C45 C44 111.5(5) . . ?
C46 C45 C48 115.0(5) . . ?
C44 C45 C48 133.5(5) . . ?
C45 C46 C47 116.7(5) . . ?
C45 C46 S6 113.6(4) . . ?
C47 C46 S6 129.7(4) . . ?
O23 C47 C46 108.6(5) . . ?
O23 C47 Cr4 138.3(4) . . ?
C46 C47 Cr4 113.0(4) . . ?
O24 C48 C45 108.3(5) . . ?
O24 C48 Cr4 138.4(4) . . ?
C45 C48 Cr4 113.3(4) . . ?
C50A C49 O24 107.6(6) . . ?
O24 C49 C50B 101.4(8) . . ?
C50A C49 H49A 110.2 . . ?
O24 C49 H49A 110.2 . . ?
C50A C49 H49B 110.2 . . ?
O24 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
O24 C49 H49C 111.5 . . ?
C50B C49 H49C 111.5 . . ?
O24 C49 H49D 111.5 . . ?
C50B C49 H49D 111.5 . . ?
H49C C49 H49D 109.3 . . ?
O23 C51 C52 107.0(4) . . ?
O23 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
O23 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O19 C53 Cr4 176.1(6) . . ?
O20 C54 Cr4 171.7(5) . . ?
O21 C55 Cr4 176.2(5) . . ?
O22 C56 Cr4 172.5(5) . . ?
C58 C57 C62 120.5(15) . . ?
C58 C57 H57 119.7 . . ?
C62 C57 H57 119.7 . . ?
C57 C58 C59 120.2(15) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C60 C59 C58 118.3(19) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C61 C60 C59 122.4(19) . . ?
C61 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C60 C61 C62 119.2(17) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C57 C62 C61 119.3(16) . . ?
C57 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C49 C50A H50A 109.5 . . ?
C49 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C64 C63 C68 128(3) . . ?
C64 C63 H63 115.8 . . ?
C68 C63 H63 115.8 . . ?
C63 C64 C65 115(3) . . ?
C63 C64 H64 122.6 . . ?
C65 C64 H64 122.6 . . ?
C66 C65 C64 115(3) . . ?
C66 C65 H65 122.3 . . ?
C64 C65 H65 122.3 . . ?
C65 C66 C67 128(3) . . ?
C65 C66 H66 115.9 . . ?
C67 C66 H66 115.9 . . ?
C66 C67 C68 122(3) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C63 111(3) . . ?
C49 C50B H50D 109.5 . . ?
C49 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C6 C7B H7BA 109.5 . . ?
C6 C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C6 C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 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
C6 O5 C5 C12 176.2(6) . . . . ?
C6 O5 C5 Cr1 2.0(10) . . . . ?
C5 O5 C6 C7A -167.0(7) . . . . ?
C5 O5 C6 C7B 144.9(13) . . . . ?
C9 O6 C8 C11 178.1(4) . . . . ?
C9 O6 C8 Cr1 -4.4(8) . . . . ?
C8 O6 C9 C10 -175.9(5) . . . . ?
O6 C8 C11 C12 -179.7(5) . . . . ?
Cr1 C8 C11 C12 2.0(6) . . . . ?
O6 C8 C11 S1 1.1(7) . . . . ?
Cr1 C8 C11 S1 -177.3(3) . . . . ?
C14 S1 C11 C12 -0.9(5) . . . . ?
C14 S1 C11 C8 178.3(5) . . . . ?
C8 C11 C12 C13 -177.8(5) . . . . ?
S1 C11 C12 C13 1.6(6) . . . . ?
C8 C11 C12 C5 0.8(7) . . . . ?
S1 C11 C12 C5 -179.9(4) . . . . ?
O5 C5 C12 C11 -179.0(5) . . . . ?
Cr1 C5 C12 C11 -3.2(6) . . . . ?
O5 C5 C12 C13 -0.9(8) . . . . ?
Cr1 C5 C12 C13 174.9(5) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C5 C12 C13 C14 -179.7(6) . . . . ?
C11 C12 C13 S2 178.9(5) . . . . ?
C5 C12 C13 S2 0.8(10) . . . . ?
C16 S2 C13 C14 0.4(5) . . . . ?
C16 S2 C13 C12 179.9(6) . . . . ?
C12 C13 C14 C15 -179.2(5) . . . . ?
S2 C13 C14 C15 0.4(7) . . . . ?
C12 C13 C14 S1 0.8(7) . . . . ?
S2 C13 C14 S1 -179.5(3) . . . . ?
C11 S1 C14 C13 0.1(5) . . . . ?
C11 S1 C14 C15 -179.9(7) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
S1 C14 C15 C16 178.7(5) . . . . ?
C13 C14 C15 S3 179.0(5) . . . . ?
S1 C14 C15 S3 -1.1(11) . . . . ?
C18 S3 C15 C16 -1.4(5) . . . . ?
C18 S3 C15 C14 178.4(7) . . . . ?
C14 C15 C16 C17 -177.9(5) . . . . ?
S3 C15 C16 C17 1.9(6) . . . . ?
C14 C15 C16 S2 1.5(7) . . . . ?
S3 C15 C16 S2 -178.6(3) . . . . ?
C13 S2 C16 C15 -1.1(5) . . . . ?
C13 S2 C16 C17 178.2(6) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
S2 C16 C17 C18 179.2(5) . . . . ?
C15 C16 C17 C19 177.9(6) . . . . ?
S2 C16 C17 C19 -1.4(10) . . . . ?
C16 C17 C18 C22 177.7(5) . . . . ?
C19 C17 C18 C22 -1.8(7) . . . . ?
C16 C17 C18 S3 0.4(6) . . . . ?
C19 C17 C18 S3 -179.1(4) . . . . ?
C15 S3 C18 C17 0.5(4) . . . . ?
C15 S3 C18 C22 -176.4(5) . . . . ?
C20 O12 C19 C17 177.3(5) . . . . ?
C20 O12 C19 Cr2 2.5(8) . . . . ?
C18 C17 C19 O12 -173.7(4) . . . . ?
C16 C17 C19 O12 6.8(8) . . . . ?
C18 C17 C19 Cr2 2.5(6) . . . . ?
C16 C17 C19 Cr2 -177.0(5) . . . . ?
C19 O12 C20 C21 -168.6(7) . . . . ?
C23 O11 C22 C18 178.0(4) . . . . ?
C23 O11 C22 Cr2 3.2(7) . . . . ?
C17 C18 C22 O11 -176.0(4) . . . . ?
S3 C18 C22 O11 0.9(6) . . . . ?
C17 C18 C22 Cr2 0.3(6) . . . . ?
S3 C18 C22 Cr2 177.1(3) . . . . ?
C22 O11 C23 C24 179.5(4) . . . . ?
C34 O17 C33 C39 -178.8(5) . . . . ?
C34 O17 C33 Cr3 -2.9(8) . . . . ?
C33 O17 C34 C35 -179.0(5) . . . . ?
C37 O18 C36 C40 -179.8(5) . . . . ?
C37 O18 C36 Cr3 1.8(9) . . . . ?
C36 O18 C37 C38 175.7(6) . . . . ?
O17 C33 C39 C40 -178.3(5) . . . . ?
Cr3 C33 C39 C40 4.7(6) . . . . ?
O17 C33 C39 S4 3.5(7) . . . . ?
Cr3 C33 C39 S4 -173.5(3) . . . . ?
C42 S4 C39 C40 -1.2(5) . . . . ?
C42 S4 C39 C33 177.0(5) . . . . ?
C33 C39 C40 C41 -177.6(5) . . . . ?
S4 C39 C40 C41 0.9(6) . . . . ?
C33 C39 C40 C36 -0.4(7) . . . . ?
S4 C39 C40 C36 178.0(4) . . . . ?
O18 C36 C40 C39 177.0(5) . . . . ?
Cr3 C36 C40 C39 -4.2(6) . . . . ?
O18 C36 C40 C41 -6.7(9) . . . . ?
Cr3 C36 C40 C41 172.1(5) . . . . ?
C39 C40 C41 C42 0.1(7) . . . . ?
C36 C40 C41 C42 -176.3(6) . . . . ?
C39 C40 C41 S5 177.5(5) . . . . ?
C36 C40 C41 S5 1.1(11) . . . . ?
C44 S5 C41 C42 0.9(5) . . . . ?
C44 S5 C41 C40 -176.6(6) . . . . ?
C40 C41 C42 C43 176.8(5) . . . . ?
S5 C41 C42 C43 -1.3(7) . . . . ?
C40 C41 C42 S4 -1.0(7) . . . . ?
S5 C41 C42 S4 -179.0(3) . . . . ?
C39 S4 C42 C41 1.2(5) . . . . ?
C39 S4 C42 C43 -175.8(6) . . . . ?
C41 C42 C43 C44 1.1(8) . . . . ?
S4 C42 C43 C44 178.0(5) . . . . ?
C41 C42 C43 S6 -175.7(5) . . . . ?
S4 C42 C43 S6 1.3(11) . . . . ?
C46 S6 C43 C44 0.0(5) . . . . ?
C46 S6 C43 C42 176.7(7) . . . . ?
C42 C43 C44 C45 -177.0(5) . . . . ?
S6 C43 C44 C45 0.5(7) . . . . ?
C42 C43 C44 S5 -0.4(7) . . . . ?
S6 C43 C44 S5 177.1(3) . . . . ?
C41 S5 C44 C43 -0.2(5) . . . . ?
C41 S5 C44 C45 175.2(7) . . . . ?
C43 C44 C45 C46 -0.9(8) . . . . ?
S5 C44 C45 C46 -176.4(6) . . . . ?
C43 C44 C45 C48 177.4(7) . . . . ?
S5 C44 C45 C48 1.9(13) . . . . ?
C44 C45 C46 C47 179.5(5) . . . . ?
C48 C45 C46 C47 0.9(8) . . . . ?
C44 C45 C46 S6 0.9(7) . . . . ?
C48 C45 C46 S6 -177.7(5) . . . . ?
C43 S6 C46 C45 -0.5(5) . . . . ?
C43 S6 C46 C47 -178.9(6) . . . . ?
C51 O23 C47 C46 -179.0(5) . . . . ?
C51 O23 C47 Cr4 -1.9(9) . . . . ?
C45 C46 C47 O23 179.6(5) . . . . ?
S6 C46 C47 O23 -2.0(8) . . . . ?
C45 C46 C47 Cr4 1.8(7) . . . . ?
S6 C46 C47 Cr4 -179.9(4) . . . . ?
C49 O24 C48 C45 -177.0(6) . . . . ?
C49 O24 C48 Cr4 3.9(11) . . . . ?
C46 C45 C48 O24 177.5(6) . . . . ?
C44 C45 C48 O24 -0.7(10) . . . . ?
C46 C45 C48 Cr4 -3.1(7) . . . . ?
C44 C45 C48 Cr4 178.6(6) . . . . ?
C48 O24 C49 C50A -178.7(9) . . . . ?
C48 O24 C49 C50B 135.1(11) . . . . ?
C47 O23 C51 C52 179.2(5) . . . . ?
C62 C57 C58 C59 3(2) . . . . ?
C57 C58 C59 C60 -3(2) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C58 C57 C62 C61 -1(2) . . . . ?
C60 C61 C62 C57 0(2) . . . . ?
C68 C63 C64 C65 3(3) . . . . ?
C63 C64 C65 C66 -1(3) . . . . ?
C64 C65 C66 C67 0(3) . . . . ?
C65 C66 C67 C68 0(4) . . . . ?
C66 C67 C68 C63 1(3) . . . . ?
C64 C63 C68 C67 -3(3) . . . . ?

_refine_diff_density_max         1.557
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.107

