# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_D20247
_database_code_depnum_ccdc_archive 'CCDC 2107318'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[CuI(14-S₄)]OTf'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H20 Cu F3 O3 S5'
_chemical_formula_weight         481.11

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.3571(11)
_cell_length_b                   9.1791(5)
_cell_length_c                   20.0178(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.921(2)
_cell_angle_gamma                90
_cell_volume                     3548.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9084
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      31.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.797
_exptl_crystal_size_mid          0.644
_exptl_crystal_size_min          0.534
_exptl_absorpt_coefficient_mu    1.856
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5999
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            109254
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.416
_diffrn_reflns_theta_max         30.508
_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             10827
_reflns_number_gt                9118
_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       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+2.9208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00250(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10827
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_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
Cu1 Cu 0.88690(2) 0.83857(2) 0.78769(2) 0.01090(5) Uani 1 1 d . . . . .
S1 S 0.98847(2) 0.86908(4) 0.84920(2) 0.01245(7) Uani 1 1 d . . . . .
S2 S 0.79943(2) 0.78703(4) 0.85475(2) 0.01113(7) Uani 1 1 d . . . . .
S3 S 0.82868(2) 1.01355(4) 0.72641(2) 0.01169(7) Uani 1 1 d . . . . .
S4 S 0.92622(2) 0.66061(4) 0.72143(2) 0.01132(7) Uani 1 1 d . . . . .
C1 C 0.96337(9) 0.81918(19) 0.93268(8) 0.0160(3) Uani 1 1 d . . . . .
H1A H 0.952125 0.714027 0.933676 0.019 Uiso 1 1 calc R U . . .
H1AB H 1.002541 0.837458 0.966051 0.019 Uiso 1 1 calc R U . . .
C2 C 0.90015(8) 0.90841(18) 0.95091(8) 0.0155(3) Uani 1 1 d . . . . .
H2A H 0.906882 0.937712 0.998501 0.019 Uiso 1 1 calc R U . . .
H2AB H 0.897965 0.998474 0.923634 0.019 Uiso 1 1 calc R U . . .
C3 C 0.83104(8) 0.82909(18) 0.94041(8) 0.0156(3) Uani 1 1 d . . . . .
H3A H 0.795469 0.888900 0.960781 0.019 Uiso 1 1 calc R U . . .
H3AB H 0.834805 0.736383 0.965674 0.019 Uiso 1 1 calc R U . . .
C4 C 0.74874(8) 0.94888(17) 0.83063(8) 0.0140(3) Uani 1 1 d . . . . .
H4A H 0.701713 0.940332 0.846809 0.017 Uiso 1 1 calc R U . . .
H4AB H 0.771089 1.036450 0.851313 0.017 Uiso 1 1 calc R U . . .
C5 C 0.74386(8) 0.96417(18) 0.75453(8) 0.0144(3) Uani 1 1 d . . . . .
H5A H 0.709563 1.040271 0.740715 0.017 Uiso 1 1 calc R U . . .
H5AB H 0.728285 0.870971 0.733652 0.017 Uiso 1 1 calc R U . . .
C6 C 0.82100(8) 0.95161(17) 0.63947(8) 0.0139(3) Uani 1 1 d . . . . .
H6A H 0.773515 0.973721 0.620698 0.017 Uiso 1 1 calc R U . . .
H6AB H 0.853342 1.009640 0.613963 0.017 Uiso 1 1 calc R U . . .
C7 C 0.83525(8) 0.79046(17) 0.62722(8) 0.0134(3) Uani 1 1 d . . . . .
H7A H 0.819285 0.766850 0.580431 0.016 Uiso 1 1 calc R U . . .
H7AB H 0.807156 0.732022 0.656879 0.016 Uiso 1 1 calc R U . . .
C8 C 0.91129(8) 0.74324(17) 0.63888(7) 0.0129(3) Uani 1 1 d . . . . .
H8A H 0.941845 0.829017 0.635436 0.015 Uiso 1 1 calc R U . . .
H8AB H 0.922681 0.672282 0.604047 0.015 Uiso 1 1 calc R U . . .
C9 C 1.01793(8) 0.69229(18) 0.74403(8) 0.0136(3) Uani 1 1 d . . . . .
H9A H 1.045696 0.610910 0.727536 0.016 Uiso 1 1 calc R U . . .
H9AB H 1.032972 0.783410 0.722890 0.016 Uiso 1 1 calc R U . . .
C10 C 1.02970(8) 0.70403(18) 0.82006(8) 0.0145(3) Uani 1 1 d . . . . .
H10A H 1.079988 0.707055 0.832887 0.017 Uiso 1 1 calc R U . . .
H10B H 1.009964 0.617572 0.841380 0.017 Uiso 1 1 calc R U . . .
Cu11 Cu 0.38885(2) 0.63329(2) 0.78157(2) 0.01091(5) Uani 1 1 d . . . . .
C11 C 0.48703(8) 0.61552(18) 0.92354(7) 0.0139(3) Uani 1 1 d . . . . .
H11A H 0.487461 0.516296 0.942955 0.017 Uiso 1 1 calc R U . . .
H11B H 0.528836 0.666380 0.942907 0.017 Uiso 1 1 calc R U . . .
S11 S 0.49485(2) 0.59802(4) 0.83385(2) 0.01113(7) Uani 1 1 d . . . . .
S13 S 0.32339(2) 0.46290(4) 0.72466(2) 0.01224(7) Uani 1 1 d . . . . .
C13 C 0.35437(9) 0.61517(19) 0.93205(8) 0.0163(3) Uani 1 1 d . . . . .
H13A H 0.325229 0.627225 0.970437 0.020 Uiso 1 1 calc R U . . .
H13B H 0.363010 0.509795 0.926182 0.020 Uiso 1 1 calc R U . . .
S12 S 0.30891(2) 0.68823(4) 0.85627(2) 0.01234(7) Uani 1 1 d . . . . .
C12 C 0.42379(8) 0.69510(18) 0.94664(8) 0.0158(3) Uani 1 1 d . . . . .
H12A H 0.420780 0.791647 0.924594 0.019 Uiso 1 1 calc R U . . .
H12B H 0.430661 0.711865 0.995500 0.019 Uiso 1 1 calc R U . . .
S14 S 0.42436(2) 0.81384(4) 0.71337(2) 0.01100(7) Uani 1 1 d . . . . .
C15 C 0.24150(8) 0.52680(19) 0.75486(8) 0.0149(3) Uani 1 1 d . . . . .
H15A H 0.229061 0.622150 0.734280 0.018 Uiso 1 1 calc R U . . .
H15B H 0.204146 0.456666 0.741743 0.018 Uiso 1 1 calc R U . . .
C16 C 0.31509(8) 0.52229(18) 0.63740(8) 0.0145(3) Uani 1 1 d . . . . .
H16A H 0.346500 0.462080 0.611815 0.017 Uiso 1 1 calc R U . . .
H16B H 0.267190 0.501701 0.619343 0.017 Uiso 1 1 calc R U . . .
C17 C 0.33063(8) 0.68199(17) 0.62411(8) 0.0131(3) Uani 1 1 d . . . . .
H17A H 0.304799 0.742390 0.654923 0.016 Uiso 1 1 calc R U . . .
H17B H 0.312815 0.705856 0.577869 0.016 Uiso 1 1 calc R U . . .
C18 C 0.40748(8) 0.72503(17) 0.63232(7) 0.0122(3) Uani 1 1 d . . . . .
H18A H 0.418686 0.792263 0.595932 0.015 Uiso 1 1 calc R U . . .
H18B H 0.436876 0.637205 0.629785 0.015 Uiso 1 1 calc R U . . .
C19 C 0.51722(8) 0.79037(17) 0.73423(8) 0.0126(3) Uani 1 1 d . . . . .
H19A H 0.534038 0.702823 0.711455 0.015 Uiso 1 1 calc R U . . .
H19B H 0.542782 0.876041 0.718764 0.015 Uiso 1 1 calc R U . . .
C20 C 0.53006(8) 0.77368(17) 0.80992(8) 0.0131(3) Uani 1 1 d . . . . .
H20A H 0.507080 0.853608 0.833123 0.016 Uiso 1 1 calc R U . . .
H20B H 0.580338 0.777758 0.822709 0.016 Uiso 1 1 calc R U . . .
C14 C 0.24849(8) 0.54198(19) 0.83110(8) 0.0161(3) Uani 1 1 d . . . . .
H14A H 0.265299 0.449014 0.851337 0.019 Uiso 1 1 calc R U . . .
H14B H 0.202574 0.563324 0.847763 0.019 Uiso 1 1 calc R U . . .
S21 S 0.61543(2) 0.84794(4) 0.58688(2) 0.01123(7) Uani 1 1 d . . . . .
F21 F 0.59098(7) 0.96149(14) 0.46709(6) 0.0371(3) Uani 1 1 d . . . . .
F22 F 0.64739(7) 0.76078(14) 0.46768(6) 0.0397(3) Uani 1 1 d . . . . .
F23 F 0.69877(6) 0.95835(14) 0.50121(6) 0.0335(3) Uani 1 1 d . . . . .
O21 O 0.67246(7) 0.76221(14) 0.61488(7) 0.0253(3) Uani 1 1 d . . . . .
O22 O 0.55108(6) 0.77058(14) 0.57621(6) 0.0211(3) Uani 1 1 d . . . . .
O23 O 0.61076(7) 0.99200(14) 0.61467(6) 0.0245(3) Uani 1 1 d . . . . .
C21 C 0.63917(9) 0.8836(2) 0.50179(8) 0.0200(3) Uani 1 1 d . . . . .
S31 S 0.10917(2) 0.66431(4) 0.58807(2) 0.01217(7) Uani 1 1 d . . . . .
F31 F 0.15591(6) 0.71064(13) 0.46956(6) 0.0332(3) Uani 1 1 d . . . . .
F32 F 0.17739(6) 0.49547(13) 0.50870(6) 0.0295(3) Uani 1 1 d . . . . .
F33 F 0.07433(6) 0.55196(13) 0.46987(5) 0.0312(3) Uani 1 1 d . . . . .
O31 O 0.08606(8) 0.53368(14) 0.61899(7) 0.0313(3) Uani 1 1 d . . . . .
O32 O 0.17377(7) 0.72184(16) 0.61638(7) 0.0284(3) Uani 1 1 d . . . . .
O33 O 0.05643(6) 0.77207(14) 0.57267(6) 0.0209(3) Uani 1 1 d . . . . .
C31 C 0.13021(9) 0.60230(19) 0.50507(8) 0.0182(3) 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
Cu1 S1 2.2646(4) . ?
Cu1 S4 2.2683(4) . ?
Cu1 S3 2.2728(4) . ?
Cu1 S2 2.2812(4) . ?
S1 C10 1.8265(16) . ?
S1 C1 1.8300(16) . ?
S2 C3 1.8222(16) . ?
S2 C4 1.8271(16) . ?
S3 C6 1.8273(16) . ?
S3 C5 1.8288(16) . ?
S4 C8 1.8231(15) . ?
S4 C9 1.8252(16) . ?
C1 C2 1.537(2) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.525(2) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.526(2) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.528(2) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.537(2) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.527(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
Cu11 S11 2.2618(4) . ?
Cu11 S13 2.2698(4) . ?
Cu11 S12 2.2808(4) . ?
Cu11 S14 2.2827(4) . ?
C11 C12 1.524(2) . ?
C11 S11 1.8192(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
S11 C20 1.8271(16) . ?
S13 C16 1.8265(16) . ?
S13 C15 1.8312(16) . ?
C13 C12 1.541(2) . ?
C13 S12 1.8283(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
S12 C14 1.8284(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
S14 C18 1.8252(15) . ?
S14 C19 1.8300(16) . ?
C15 C14 1.529(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.537(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
S21 O22 1.4370(12) . ?
S21 O21 1.4378(13) . ?
S21 O23 1.4399(13) . ?
S21 C21 1.8238(17) . ?
F21 C21 1.332(2) . ?
F22 C21 1.333(2) . ?
F23 C21 1.343(2) . ?
S31 O31 1.4349(13) . ?
S31 O32 1.4377(13) . ?
S31 O33 1.4398(12) . ?
S31 C31 1.8283(17) . ?
F31 C31 1.338(2) . ?
F32 C31 1.3386(19) . ?
F33 C31 1.333(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S4 95.364(15) . . ?
S1 Cu1 S3 125.880(16) . . ?
S4 Cu1 S3 111.537(16) . . ?
S1 Cu1 S2 110.942(16) . . ?
S4 Cu1 S2 119.142(16) . . ?
S3 Cu1 S2 95.944(16) . . ?
C10 S1 C1 103.48(8) . . ?
C10 S1 Cu1 96.08(5) . . ?
C1 S1 Cu1 101.00(6) . . ?
C3 S2 C4 102.48(7) . . ?
C3 S2 Cu1 107.15(5) . . ?
C4 S2 Cu1 94.74(5) . . ?
C6 S3 C5 101.52(7) . . ?
C6 S3 Cu1 107.41(5) . . ?
C5 S3 Cu1 94.66(5) . . ?
C8 S4 C9 104.45(7) . . ?
C8 S4 Cu1 101.06(5) . . ?
C9 S4 Cu1 95.73(5) . . ?
C2 C1 S1 110.41(11) . . ?
C2 C1 H1A 109.6 . . ?
S1 C1 H1A 109.6 . . ?
C2 C1 H1AB 109.6 . . ?
S1 C1 H1AB 109.6 . . ?
H1A C1 H1AB 108.1 . . ?
C3 C2 C1 114.71(14) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2AB 108.6 . . ?
C1 C2 H2AB 108.6 . . ?
H2A C2 H2AB 107.6 . . ?
C2 C3 S2 117.76(11) . . ?
C2 C3 H3A 107.9 . . ?
S2 C3 H3A 107.9 . . ?
C2 C3 H3AB 107.9 . . ?
S2 C3 H3AB 107.9 . . ?
H3A C3 H3AB 107.2 . . ?
C5 C4 S2 109.51(11) . . ?
C5 C4 H4A 109.8 . . ?
S2 C4 H4A 109.8 . . ?
C5 C4 H4AB 109.8 . . ?
S2 C4 H4AB 109.8 . . ?
H4A C4 H4AB 108.2 . . ?
C4 C5 S3 109.53(11) . . ?
C4 C5 H5A 109.8 . . ?
S3 C5 H5A 109.8 . . ?
C4 C5 H5AB 109.8 . . ?
S3 C5 H5AB 109.8 . . ?
H5A C5 H5AB 108.2 . . ?
C7 C6 S3 116.77(11) . . ?
C7 C6 H6A 108.1 . . ?
S3 C6 H6A 108.1 . . ?
C7 C6 H6AB 108.1 . . ?
S3 C6 H6AB 108.1 . . ?
H6A C6 H6AB 107.3 . . ?
C6 C7 C8 115.48(13) . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7AB 108.4 . . ?
C8 C7 H7AB 108.4 . . ?
H7A C7 H7AB 107.5 . . ?
C7 C8 S4 110.23(10) . . ?
C7 C8 H8A 109.6 . . ?
S4 C8 H8A 109.6 . . ?
C7 C8 H8AB 109.6 . . ?
S4 C8 H8AB 109.6 . . ?
H8A C8 H8AB 108.1 . . ?
C10 C9 S4 109.54(10) . . ?
C10 C9 H9A 109.8 . . ?
S4 C9 H9A 109.8 . . ?
C10 C9 H9AB 109.8 . . ?
S4 C9 H9AB 109.8 . . ?
H9A C9 H9AB 108.2 . . ?
C9 C10 S1 109.76(11) . . ?
C9 C10 H10A 109.7 . . ?
S1 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
S1 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
S11 Cu11 S13 126.244(16) . . ?
S11 Cu11 S12 111.280(16) . . ?
S13 Cu11 S12 95.787(16) . . ?
S11 Cu11 S14 94.586(15) . . ?
S13 Cu11 S14 112.379(16) . . ?
S12 Cu11 S14 118.497(16) . . ?
C12 C11 S11 117.67(11) . . ?
C12 C11 H11A 107.9 . . ?
S11 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
S11 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C11 S11 C20 103.80(7) . . ?
C11 S11 Cu11 108.06(5) . . ?
C20 S11 Cu11 95.47(5) . . ?
C16 S13 C15 101.45(7) . . ?
C16 S13 Cu11 106.49(5) . . ?
C15 S13 Cu11 94.58(5) . . ?
C12 C13 S12 110.28(11) . . ?
C12 C13 H13A 109.6 . . ?
S12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
S12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 S12 C14 102.82(8) . . ?
C13 S12 Cu11 98.82(5) . . ?
C14 S12 Cu11 96.14(5) . . ?
C11 C12 C13 114.98(13) . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C18 S14 C19 105.28(7) . . ?
C18 S14 Cu11 99.46(5) . . ?
C19 S14 Cu11 96.27(5) . . ?
C14 C15 S13 109.82(11) . . ?
C14 C15 H15A 109.7 . . ?
S13 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
S13 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 S13 116.66(11) . . ?
C17 C16 H16A 108.1 . . ?
S13 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
S13 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C16 C17 C18 115.46(13) . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 S14 108.84(10) . . ?
C17 C18 H18A 109.9 . . ?
S14 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
S14 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 S14 109.21(10) . . ?
C20 C19 H19A 109.8 . . ?
S14 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
S14 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 S11 108.09(10) . . ?
C19 C20 H20A 110.1 . . ?
S11 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
S11 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C15 C14 S12 110.68(11) . . ?
C15 C14 H14A 109.5 . . ?
S12 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
S12 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O22 S21 O21 114.96(8) . . ?
O22 S21 O23 115.76(8) . . ?
O21 S21 O23 114.76(8) . . ?
O22 S21 C21 102.77(8) . . ?
O21 S21 C21 103.09(8) . . ?
O23 S21 C21 102.86(8) . . ?
F21 C21 F22 106.90(15) . . ?
F21 C21 F23 107.00(15) . . ?
F22 C21 F23 107.16(15) . . ?
F21 C21 S21 111.78(12) . . ?
F22 C21 S21 111.91(12) . . ?
F23 C21 S21 111.79(12) . . ?
O31 S31 O32 115.17(9) . . ?
O31 S31 O33 115.41(9) . . ?
O32 S31 O33 114.65(8) . . ?
O31 S31 C31 103.13(8) . . ?
O32 S31 C31 103.34(8) . . ?
O33 S31 C31 102.60(8) . . ?
F33 C31 F31 107.14(14) . . ?
F33 C31 F32 107.51(14) . . ?
F31 C31 F32 107.23(14) . . ?
F33 C31 S31 111.42(12) . . ?
F31 C31 S31 111.43(12) . . ?
F32 C31 S31 111.86(12) . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_D20547
_database_code_depnum_ccdc_archive 'CCDC 2107323'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            '[CuII(14-S₄)]OTf2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H24 Cl4 Cu F6 O6 S6'
_chemical_formula_weight         800.03

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4758(15)
_cell_length_b                   10.1782(17)
_cell_length_c                   15.084(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.132(10)
_cell_angle_gamma                90
_cell_volume                     1436.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5004
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.52

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_F_000             806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.638
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            15105
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.380
_diffrn_reflns_theta_max         25.346
_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             2633
_reflns_number_gt                1990
_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       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+3.0004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2633
_refine_ls_number_parameters     246
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.242
_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
Cu1 Cu 0.500000 0.500000 0.500000 0.01809(17) Uani 1 2 d S . P . .
S1 S 0.60291(9) 0.60319(9) 0.62987(6) 0.0189(2) Uani 1 1 d . . . . .
S2 S 0.60789(10) 0.64754(11) 0.41715(7) 0.0258(2) Uani 1 1 d . . . . .
C1 C 0.6617(4) 0.7545(4) 0.5829(3) 0.0275(9) Uani 1 1 d . . . . .
H1A H 0.578475 0.811264 0.561322 0.033 Uiso 1 1 calc R U . . .
H1AB H 0.727107 0.803170 0.629212 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7385(4) 0.7175(4) 0.5053(3) 0.0287(10) Uani 1 1 d . . . . .
H2A H 0.814785 0.652682 0.525397 0.034 Uiso 1 1 calc R U . . .
H2AB H 0.782772 0.796276 0.482733 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7155(4) 0.5489(5) 0.3535(3) 0.0343(11) Uani 1 1 d . . . . .
H3A H 0.776744 0.606907 0.323048 0.041 Uiso 1 1 calc R U . . .
H3AB H 0.778480 0.490225 0.394611 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6195(4) 0.4665(4) 0.2835(3) 0.0275(10) Uani 1 1 d . . . . .
H4A H 0.543027 0.524100 0.252402 0.033 Uiso 1 1 calc R U . . .
H4AB H 0.677168 0.436399 0.238132 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5499(4) 0.3474(4) 0.3187(3) 0.0238(9) Uani 1 1 d . . . . .
H5A H 0.620297 0.301366 0.363634 0.029 Uiso 1 1 calc R U . . .
H5AB H 0.518289 0.285819 0.268725 0.029 Uiso 1 1 calc R U . . .
S11 S 0.3147(10) 0.1931(9) 0.0811(6) 0.0198(5) Uani 0.492(4) 1 d D U P A 1
F11 F 0.1679(5) 0.4066(5) 0.0409(3) 0.0375(14) Uani 0.492(4) 1 d D U P A 1
F12 F 0.3796(7) 0.4494(5) 0.1087(4) 0.0488(17) Uani 0.492(4) 1 d D U P A 1
F13 F 0.3487(10) 0.3780(12) -0.0287(6) 0.038(2) Uani 0.492(4) 1 d D U P A 1
O11 O 0.3105(7) 0.2132(9) 0.1749(5) 0.0236(7) Uani 0.492(4) 1 d D U P A 1
O12 O 0.4213(6) 0.1029(6) 0.0612(4) 0.0284(14) Uani 0.492(4) 1 d D U P A 1
O13 O 0.1788(6) 0.1826(6) 0.0208(4) 0.0236(7) Uani 0.492(4) 1 d D U P A 1
C11 C 0.3053(9) 0.3668(9) 0.0510(5) 0.0253(18) Uani 0.492(4) 1 d D U P A 1
S11A S 0.3230(10) 0.1991(8) 0.0901(6) 0.0198(5) Uani 0.508(4) 1 d D U P A 2
F11A F 0.2983(7) 0.4511(6) 0.0597(4) 0.0417(16) Uani 0.508(4) 1 d D U P A 2
F12A F 0.5138(5) 0.3772(5) 0.0886(3) 0.0357(14) Uani 0.508(4) 1 d D U P A 2
F13A F 0.3917(10) 0.3514(11) -0.0428(5) 0.036(2) Uani 0.508(4) 1 d D U P A 2
O11A O 0.2655(6) 0.2052(8) 0.1740(5) 0.0236(7) Uani 0.508(4) 1 d D U P A 2
O12A O 0.4725(6) 0.1698(7) 0.1009(4) 0.0345(16) Uani 0.508(4) 1 d D U P A 2
O13A O 0.2324(6) 0.1288(6) 0.0211(4) 0.0236(7) Uani 0.508(4) 1 d D U P A 2
C11A C 0.3812(8) 0.3522(8) 0.0436(5) 0.0246(17) Uani 0.508(4) 1 d D U P A 2
Cl1 Cl -0.0109(15) 0.3210(7) 0.3005(6) 0.0336(15) Uani 0.64(4) 1 d D U P B 1
Cl2 Cl -0.0869(10) 0.4850(10) 0.1402(10) 0.0305(15) Uani 0.64(4) 1 d D U P B 1
C21 C 0.0547(13) 0.4171(13) 0.2202(13) 0.031(3) Uani 0.64(4) 1 d D U P B 1
H21A H 0.117204 0.362592 0.188326 0.037 Uiso 0.64(4) 1 calc R U P B 1
H21B H 0.113318 0.489413 0.250698 0.037 Uiso 0.64(4) 1 calc R U P B 1
Cl1A Cl -0.0500(16) 0.3078(9) 0.3155(8) 0.0202(19) Uani 0.36(4) 1 d D U P B 2
Cl2A Cl -0.0820(17) 0.4928(17) 0.1643(11) 0.0207(18) Uani 0.36(4) 1 d D U P B 2
C21A C 0.0401(19) 0.411(2) 0.2506(18) 0.019(4) Uani 0.36(4) 1 d D U P B 2
H21C H 0.108955 0.358491 0.222393 0.023 Uiso 0.36(4) 1 calc R U P B 2
H21D H 0.094659 0.477454 0.289882 0.023 Uiso 0.36(4) 1 calc R U P B 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
Cu1 S2 2.2951(10) . ?
Cu1 S2 2.2952(10) 3_666 ?
Cu1 S1 2.2989(10) 3_666 ?
Cu1 S1 2.2989(10) . ?
S1 C5 1.818(4) 3_666 ?
S1 C1 1.819(4) . ?
S2 C2 1.812(4) . ?
S2 C3 1.812(4) . ?
C1 C2 1.521(6) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.530(6) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.516(6) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
S11 O12 1.431(9) . ?
S11 O11 1.437(9) . ?
S11 O13 1.458(9) . ?
S11 C11 1.824(11) . ?
F11 C11 1.349(9) . ?
F12 C11 1.329(9) . ?
F13 C11 1.336(9) . ?
S11A O12A 1.431(9) . ?
S11A O13A 1.432(9) . ?
S11A O11A 1.456(9) . ?
S11A C11A 1.830(10) . ?
F11A C11A 1.323(8) . ?
F12A C11A 1.355(8) . ?
F13A C11A 1.322(9) . ?
Cl1 C21 1.745(8) . ?
Cl2 C21 1.795(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Cl1A C21A 1.748(13) . ?
Cl2A C21A 1.803(13) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Cu1 S2 180.0 . 3_666 ?
S2 Cu1 S1 90.02(4) . 3_666 ?
S2 Cu1 S1 89.98(4) 3_666 3_666 ?
S2 Cu1 S1 89.99(4) . . ?
S2 Cu1 S1 90.01(4) 3_666 . ?
S1 Cu1 S1 180.00(3) 3_666 . ?
C5 S1 C1 104.22(19) 3_666 . ?
C5 S1 Cu1 103.35(13) 3_666 . ?
C1 S1 Cu1 99.76(14) . . ?
C2 S2 C3 103.3(2) . . ?
C2 S2 Cu1 99.73(14) . . ?
C3 S2 Cu1 105.25(16) . . ?
C2 C1 S1 107.7(3) . . ?
C2 C1 H1A 110.2 . . ?
S1 C1 H1A 110.2 . . ?
C2 C1 H1AB 110.2 . . ?
S1 C1 H1AB 110.2 . . ?
H1A C1 H1AB 108.5 . . ?
C1 C2 S2 107.9(3) . . ?
C1 C2 H2A 110.1 . . ?
S2 C2 H2A 110.1 . . ?
C1 C2 H2AB 110.1 . . ?
S2 C2 H2AB 110.1 . . ?
H2A C2 H2AB 108.4 . . ?
C4 C3 S2 110.2(3) . . ?
C4 C3 H3A 109.6 . . ?
S2 C3 H3A 109.6 . . ?
C4 C3 H3AB 109.6 . . ?
S2 C3 H3AB 109.6 . . ?
H3A C3 H3AB 108.1 . . ?
C5 C4 C3 116.1(3) . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4AB 108.3 . . ?
C3 C4 H4AB 108.3 . . ?
H4A C4 H4AB 107.4 . . ?
C4 C5 S1 110.4(3) . 3_666 ?
C4 C5 H5A 109.6 . . ?
S1 C5 H5A 109.6 3_666 . ?
C4 C5 H5AB 109.6 . . ?
S1 C5 H5AB 109.6 3_666 . ?
H5A C5 H5AB 108.1 . . ?
O12 S11 O11 115.4(7) . . ?
O12 S11 O13 113.9(7) . . ?
O11 S11 O13 117.7(7) . . ?
O12 S11 C11 125.3(7) . . ?
O11 S11 C11 95.7(6) . . ?
O13 S11 C11 85.0(5) . . ?
F12 C11 F13 109.2(8) . . ?
F12 C11 F11 106.5(8) . . ?
F13 C11 F11 107.6(7) . . ?
F12 C11 S11 116.8(7) . . ?
F13 C11 S11 107.3(8) . . ?
F11 C11 S11 109.1(6) . . ?
O12A S11A O13A 116.5(7) . . ?
O12A S11A O11A 114.2(7) . . ?
O13A S11A O11A 112.9(7) . . ?
O12A S11A C11A 82.4(6) . . ?
O13A S11A C11A 109.2(6) . . ?
O11A S11A C11A 118.3(7) . . ?
F13A C11A F11A 109.0(7) . . ?
F13A C11A F12A 106.6(7) . . ?
F11A C11A F12A 107.2(6) . . ?
F13A C11A S11A 116.6(7) . . ?
F11A C11A S11A 110.7(6) . . ?
F12A C11A S11A 106.2(6) . . ?
Cl1 C21 Cl2 111.8(6) . . ?
Cl1 C21 H21A 109.3 . . ?
Cl2 C21 H21A 109.3 . . ?
Cl1 C21 H21B 109.3 . . ?
Cl2 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
Cl1A C21A Cl2A 111.6(10) . . ?
Cl1A C21A H21C 109.3 . . ?
Cl2A C21A H21C 109.3 . . ?
Cl1A C21A H21D 109.3 . . ?
Cl2A C21A H21D 109.3 . . ?
H21C C21A H21D 108.0 . . ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_D20551
_database_code_depnum_ccdc_archive 'CCDC 2107325'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            {[CoII(14-S₄)(MeCN)(Cl2)]}n
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H23 Cl2 Co N S4'
_chemical_formula_weight         439.38

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   21.553(4)
_cell_length_b                   8.7583(18)
_cell_length_c                   9.884(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.733(12)
_cell_angle_gamma                90
_cell_volume                     1844.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6181
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      30.92

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    1.663
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            23543
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_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         2.514
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2697
_reflns_number_gt                2095
_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       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+2.8771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2697
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.31947(5) 0.250000 0.01019(10) Uani 1 2 d S T P . .
Cl1 Cl 0.55893(2) 0.19669(6) 0.11255(5) 0.01486(11) Uani 1 1 d . . . . .
S1 S 0.58527(2) 0.32134(6) 0.46208(5) 0.01150(11) Uani 1 1 d . . . . .
S2 S 0.73331(2) 0.60735(6) 0.31834(5) 0.01357(12) Uani 1 1 d . . . . .
C1 C 0.64682(10) 0.4607(2) 0.4524(2) 0.0128(4) Uani 1 1 d . . . . .
H1A H 0.629910 0.563541 0.466622 0.015 Uiso 1 1 calc R U . . .
H1B H 0.681429 0.441174 0.528475 0.015 Uiso 1 1 calc R U . . .
C2 C 0.67376(9) 0.4614(2) 0.3190(2) 0.0126(4) Uani 1 1 d . . . . .
H2A H 0.639498 0.479509 0.241928 0.015 Uiso 1 1 calc R U . . .
H2B H 0.692308 0.360193 0.305356 0.015 Uiso 1 1 calc R U . . .
C3 C 0.79349(9) 0.5475(2) 0.4561(2) 0.0128(4) Uani 1 1 d . . . . .
H3A H 0.826908 0.626052 0.468790 0.015 Uiso 1 1 calc R U . . .
H3B H 0.774947 0.542610 0.541650 0.015 Uiso 1 1 calc R U . . .
C4 C 0.82318(10) 0.3940(2) 0.4338(2) 0.0133(4) Uani 1 1 d . . . . .
H4A H 0.840496 0.395590 0.346574 0.016 Uiso 1 1 calc R U . . .
H4B H 0.790909 0.312857 0.427753 0.016 Uiso 1 1 calc R U . . .
C5 C 0.87550(10) 0.3599(2) 0.5519(2) 0.0124(4) Uani 1 1 d . . . . .
H5A H 0.857620 0.360812 0.638423 0.015 Uiso 1 1 calc R U . . .
H5B H 0.907080 0.442627 0.557264 0.015 Uiso 1 1 calc R U . . .
N11 N 0.500000 0.5495(3) 0.250000 0.0142(5) Uani 1 2 d S T P . .
C11 C 0.500000 0.6788(4) 0.250000 0.0167(6) Uani 1 2 d S T P . .
C12 C 0.500000 0.8439(4) 0.250000 0.0397(11) Uani 1 2 d S T P . .
H12A H 0.508352 0.881220 0.161033 0.060 Uiso 0.5 1 calc R U P . .
H12B H 0.532681 0.881220 0.322278 0.060 Uiso 0.5 1 calc R U P . .
H12C H 0.458967 0.881220 0.266690 0.060 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N11 2.015(3) . ?
Co1 Cl1 2.2669(6) . ?
Co1 Cl1 2.2669(6) 2_655 ?
Co1 S1 2.5695(7) . ?
Co1 S1 2.5695(7) 2_655 ?
S1 C5 1.813(2) 7_656 ?
S1 C1 1.816(2) . ?
S2 C3 1.809(2) . ?
S2 C2 1.812(2) . ?
C1 C2 1.519(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.519(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.525(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N11 C11 1.132(4) . ?
C11 C12 1.446(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12A 0.9800 2_655 ?
C12 H12B 0.9800 2_655 ?
C12 H12C 0.9800 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Co1 Cl1 118.319(17) . . ?
N11 Co1 Cl1 118.319(17) . 2_655 ?
Cl1 Co1 Cl1 123.36(3) . 2_655 ?
N11 Co1 S1 89.635(15) . . ?
Cl1 Co1 S1 95.48(2) . . ?
Cl1 Co1 S1 84.87(2) 2_655 . ?
N11 Co1 S1 89.636(15) . 2_655 ?
Cl1 Co1 S1 84.87(2) . 2_655 ?
Cl1 Co1 S1 95.48(2) 2_655 2_655 ?
S1 Co1 S1 179.27(3) . 2_655 ?
C5 S1 C1 103.38(10) 7_656 . ?
C5 S1 Co1 102.49(7) 7_656 . ?
C1 S1 Co1 113.53(7) . . ?
C3 S2 C2 102.72(10) . . ?
C2 C1 S1 115.28(15) . . ?
C2 C1 H1A 108.5 . . ?
S1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
S1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 S2 111.74(14) . . ?
C1 C2 H2A 109.3 . . ?
S2 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
S2 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 S2 114.64(14) . . ?
C4 C3 H3A 108.6 . . ?
S2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
S2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 109.96(17) . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 S1 114.36(14) . 7_656 ?
C4 C5 H5A 108.7 . . ?
S1 C5 H5A 108.7 7_656 . ?
C4 C5 H5B 108.7 . . ?
S1 C5 H5B 108.7 7_656 . ?
H5A C5 H5B 107.6 . . ?
C11 N11 Co1 180.0 . . ?
N11 C11 C12 180.0 . . ?
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 . . ?
C11 C12 H12A 109.469(7) . 2_655 ?
H12A C12 H12A 141.1 . 2_655 ?
H12B C12 H12A 56.2 . 2_655 ?
H12C C12 H12A 56.3 . 2_655 ?
C11 C12 H12B 109.469(10) . 2_655 ?
H12A C12 H12B 56.3 . 2_655 ?
H12B C12 H12B 141.1 . 2_655 ?
H12C C12 H12B 56.2 . 2_655 ?
H12A C12 H12B 109.5 2_655 2_655 ?
C11 C12 H12C 109.47(2) . 2_655 ?
H12A C12 H12C 56.3 . 2_655 ?
H12B C12 H12C 56.2 . 2_655 ?
H12C C12 H12C 141.1 . 2_655 ?
H12A C12 H12C 109.5 2_655 2_655 ?
H12B C12 H12C 109.5 2_655 2_655 ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_D20370
_database_code_depnum_ccdc_archive 'CCDC 2107320'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            {[CuI(14-S₄)(MeCN)PF6]}n
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H23 Cu F6 N P S4'
_chemical_formula_weight         518.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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                   8.9013(13)
_cell_length_b                   10.1583(15)
_cell_length_c                   12.8933(18)
_cell_angle_alpha                71.697(5)
_cell_angle_beta                 70.925(5)
_cell_angle_gamma                67.975(5)
_cell_volume                     996.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.645
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            30842
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         27.877
_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             4751
_reflns_number_gt                4191
_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       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+0.6207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4751
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
Cu1 Cu 0.86263(3) 0.27409(2) 0.13539(2) 0.01212(7) Uani 1 1 d . . . . .
S1 S 1.11481(5) 0.15715(4) 0.02602(3) 0.01099(9) Uani 1 1 d . . . . .
S2 S 0.75150(5) 0.39878(5) -0.01908(4) 0.01177(9) Uani 1 1 d . . . . .
C1 C 1.0872(2) 0.26184(19) -0.11313(14) 0.0126(3) Uani 1 1 d . . . . .
H1A H 1.113629 0.353750 -0.129405 0.015 Uiso 1 1 calc R U . . .
H1AB H 1.165000 0.205804 -0.170254 0.015 Uiso 1 1 calc R U . . .
C2 C 0.9082(2) 0.29601(19) -0.12005(15) 0.0144(3) Uani 1 1 d . . . . .
H2A H 0.885663 0.203335 -0.108004 0.017 Uiso 1 1 calc R U . . .
H2AB H 0.897189 0.351916 -0.196802 0.017 Uiso 1 1 calc R U . . .
C3 C 0.7972(2) 0.57162(18) -0.06671(14) 0.0113(3) Uani 1 1 d . . . . .
H3A H 0.911268 0.556497 -0.061556 0.014 Uiso 1 1 calc R U . . .
H3AB H 0.790462 0.614218 -0.146068 0.014 Uiso 1 1 calc R U . . .
C4 C 0.6697(2) 0.67375(18) 0.00793(14) 0.0115(3) Uani 1 1 d . . . . .
H4A H 0.680499 0.630428 0.086461 0.014 Uiso 1 1 calc R U . . .
H4AB H 0.556338 0.681945 0.005731 0.014 Uiso 1 1 calc R U . . .
C5 C 0.6880(2) 0.82626(18) -0.02598(15) 0.0130(3) Uani 1 1 d . . . . .
H5A H 0.597726 0.884970 0.025348 0.016 Uiso 1 1 calc R U . . .
H5AB H 0.668837 0.870848 -0.102547 0.016 Uiso 1 1 calc R U . . .
S11 S 0.75224(5) 0.08200(4) 0.22688(3) 0.01146(9) Uani 1 1 d . . . . .
S12 S 0.76500(5) -0.33977(5) 0.62773(4) 0.01392(10) Uani 1 1 d . . . . .
C11 C 0.8144(2) 0.01259(19) 0.35978(15) 0.0129(3) Uani 1 1 d . . . . .
H11A H 0.937065 -0.011834 0.344601 0.015 Uiso 1 1 calc R U . . .
H11B H 0.763245 0.089607 0.403549 0.015 Uiso 1 1 calc R U . . .
C12 C 0.7625(2) -0.1220(2) 0.42960(15) 0.0172(4) Uani 1 1 d . . . . .
H12A H 0.639509 -0.097389 0.447332 0.021 Uiso 1 1 calc R U . . .
H12B H 0.811255 -0.198729 0.385653 0.021 Uiso 1 1 calc R U . . .
C13 C 0.8211(2) -0.1788(2) 0.53837(15) 0.0148(3) Uani 1 1 d . . . . .
H13A H 0.772716 -0.100745 0.581097 0.018 Uiso 1 1 calc R U . . .
H13B H 0.944007 -0.201793 0.519580 0.018 Uiso 1 1 calc R U . . .
C14 C 0.5387(2) -0.27347(19) 0.66621(15) 0.0133(3) Uani 1 1 d . . . . .
H14A H 0.496163 -0.236676 0.597171 0.016 Uiso 1 1 calc R U . . .
H14B H 0.495108 -0.355235 0.713373 0.016 Uiso 1 1 calc R U . . .
C15 C 0.4740(2) -0.15265(19) 0.73020(15) 0.0134(3) Uani 1 1 d . . . . .
H15A H 0.517894 -0.071336 0.682326 0.016 Uiso 1 1 calc R U . . .
H15B H 0.519067 -0.189770 0.798174 0.016 Uiso 1 1 calc R U . . .
N21 N 0.83976(19) 0.37255(16) 0.25021(13) 0.0149(3) Uani 1 1 d . . . . .
C21 C 0.8117(2) 0.42923(19) 0.32072(15) 0.0136(3) Uani 1 1 d . . . . .
C22 C 0.7756(3) 0.5062(2) 0.40861(16) 0.0201(4) Uani 1 1 d . . . . .
H22A H 0.865301 0.547682 0.394884 0.030 Uiso 0.52(5) 1 calc R U P A 1
H22B H 0.767539 0.438053 0.481970 0.030 Uiso 0.52(5) 1 calc R U P A 1
H22C H 0.669620 0.584462 0.408017 0.030 Uiso 0.52(5) 1 calc R U P A 1
H22D H 0.878169 0.485444 0.431651 0.030 Uiso 0.48(5) 1 calc R U P A 2
H22E H 0.692525 0.473669 0.473469 0.030 Uiso 0.48(5) 1 calc R U P A 2
H22F H 0.731766 0.611084 0.379751 0.030 Uiso 0.48(5) 1 calc R U P A 2
P1 P 0.35166(6) 0.79017(5) 0.30141(4) 0.01304(10) Uani 1 1 d . . . . .
F1 F 0.34708(14) 0.80724(13) 0.17497(9) 0.0225(2) Uani 1 1 d . . . . .
F2 F 0.52320(14) 0.83079(13) 0.25663(10) 0.0254(3) Uani 1 1 d . . . . .
F3 F 0.35632(16) 0.77503(14) 0.42836(10) 0.0289(3) Uani 1 1 d . . . . .
F4 F 0.18068(13) 0.74935(12) 0.34678(10) 0.0215(2) Uani 1 1 d . . . . .
F5 F 0.45508(15) 0.62157(12) 0.30919(11) 0.0267(3) Uani 1 1 d . . . . .
F6 F 0.24802(15) 0.95946(12) 0.29365(10) 0.0232(3) 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
Cu1 N21 1.9529(15) . ?
Cu1 S2 2.3050(5) . ?
Cu1 S11 2.3237(5) . ?
Cu1 S1 2.3284(5) . ?
S1 C1 1.8176(18) . ?
S1 C5 1.8251(18) 2_765 ?
S2 C2 1.8179(18) . ?
S2 C3 1.8222(17) . ?
C1 C2 1.525(2) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.523(2) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.528(2) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
S11 C11 1.8187(18) . ?
S11 C15 1.8204(18) 2_656 ?
S12 C14 1.8160(18) . ?
S12 C13 1.8180(19) . ?
C11 C12 1.524(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.522(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N21 C21 1.137(2) . ?
C21 C22 1.459(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
P1 F1 1.5969(12) . ?
P1 F5 1.6002(12) . ?
P1 F4 1.6030(12) . ?
P1 F6 1.6065(12) . ?
P1 F2 1.6068(12) . ?
P1 F3 1.6080(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Cu1 S2 121.18(5) . . ?
N21 Cu1 S11 106.85(5) . . ?
S2 Cu1 S11 107.876(19) . . ?
N21 Cu1 S1 125.11(5) . . ?
S2 Cu1 S1 92.49(2) . . ?
S11 Cu1 S1 100.800(19) . . ?
C1 S1 C5 102.01(8) . 2_765 ?
C1 S1 Cu1 99.73(6) . . ?
C5 S1 Cu1 121.45(6) 2_765 . ?
C2 S2 C3 101.78(8) . . ?
C2 S2 Cu1 98.07(6) . . ?
C3 S2 Cu1 106.29(6) . . ?
C2 C1 S1 110.45(12) . . ?
C2 C1 H1A 109.6 . . ?
S1 C1 H1A 109.6 . . ?
C2 C1 H1AB 109.6 . . ?
S1 C1 H1AB 109.6 . . ?
H1A C1 H1AB 108.1 . . ?
C1 C2 S2 114.25(12) . . ?
C1 C2 H2A 108.7 . . ?
S2 C2 H2A 108.7 . . ?
C1 C2 H2AB 108.7 . . ?
S2 C2 H2AB 108.7 . . ?
H2A C2 H2AB 107.6 . . ?
C4 C3 S2 108.19(12) . . ?
C4 C3 H3A 110.1 . . ?
S2 C3 H3A 110.1 . . ?
C4 C3 H3AB 110.1 . . ?
S2 C3 H3AB 110.1 . . ?
H3A C3 H3AB 108.4 . . ?
C3 C4 C5 113.95(14) . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4AB 108.8 . . ?
C5 C4 H4AB 108.8 . . ?
H4A C4 H4AB 107.7 . . ?
C4 C5 S1 117.86(12) . 2_765 ?
C4 C5 H5A 107.8 . . ?
S1 C5 H5A 107.8 2_765 . ?
C4 C5 H5AB 107.8 . . ?
S1 C5 H5AB 107.8 2_765 . ?
H5A C5 H5AB 107.2 . . ?
C11 S11 C15 103.17(8) . 2_656 ?
C11 S11 Cu1 104.54(6) . . ?
C15 S11 Cu1 109.52(6) 2_656 . ?
C14 S12 C13 102.88(8) . . ?
C12 C11 S11 112.46(12) . . ?
C12 C11 H11A 109.1 . . ?
S11 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
S11 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 110.67(15) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 S12 113.98(13) . . ?
C12 C13 H13A 108.8 . . ?
S12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
S12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 S12 112.38(12) . . ?
C15 C14 H14A 109.1 . . ?
S12 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
S12 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 S11 114.92(12) . 2_656 ?
C14 C15 H15A 108.5 . . ?
S11 C15 H15A 108.5 2_656 . ?
C14 C15 H15B 108.5 . . ?
S11 C15 H15B 108.5 2_656 . ?
H15A C15 H15B 107.5 . . ?
C21 N21 Cu1 173.64(15) . . ?
N21 C21 C22 178.23(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
F1 P1 F5 90.48(7) . . ?
F1 P1 F4 90.20(6) . . ?
F5 P1 F4 89.99(7) . . ?
F1 P1 F6 89.56(6) . . ?
F5 P1 F6 179.93(8) . . ?
F4 P1 F6 90.07(6) . . ?
F1 P1 F2 90.11(6) . . ?
F5 P1 F2 89.94(7) . . ?
F4 P1 F2 179.69(7) . . ?
F6 P1 F2 90.00(7) . . ?
F1 P1 F3 179.29(7) . . ?
F5 P1 F3 90.12(7) . . ?
F4 P1 F3 90.18(7) . . ?
F6 P1 F3 89.84(7) . . ?
F2 P1 F3 89.51(7) . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_D20550
_database_code_depnum_ccdc_archive 'CCDC 2107324'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[CoII(14-S₄)(OTf)2]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H26 Co F6 N2 O6 S6'
_chemical_formula_weight         707.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.7818(8)
_cell_length_b                   17.6403(13)
_cell_length_c                   8.0039(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.436(3)
_cell_angle_gamma                90
_cell_volume                     1380.67(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.98

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    1.151
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            40117
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         29.130
_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             3717
_reflns_number_gt                2906
_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       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+1.1404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3717
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Co1 Co 0.000000 0.500000 0.500000 0.01034(10) Uani 1 2 d S . P . .
S1 S 0.12752(5) 0.39579(3) 0.52228(6) 0.01270(11) Uani 1 1 d . . . . .
S2 S 0.06555(5) 0.51562(3) 0.23862(6) 0.01256(11) Uani 1 1 d . . . . .
C1 C 0.1684(2) 0.37635(12) 0.3050(3) 0.0168(4) Uani 1 1 d . . . . .
H1A H 0.243768 0.339051 0.299540 0.020 Uiso 1 1 calc R U . . .
H1B H 0.087490 0.355551 0.243993 0.020 Uiso 1 1 calc R U . . .
C2 C 0.2111(2) 0.45146(12) 0.2285(3) 0.0174(4) Uani 1 1 d . . . . .
H2A H 0.237202 0.443937 0.110892 0.021 Uiso 1 1 calc R U . . .
H2B H 0.290604 0.472785 0.291443 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1474(2) 0.60816(11) 0.2307(2) 0.0147(4) Uani 1 1 d . . . . .
H3A H 0.217915 0.611856 0.321295 0.018 Uiso 1 1 calc R U . . .
H3B H 0.193469 0.613916 0.122670 0.018 Uiso 1 1 calc R U . . .
C4 C 0.0435(2) 0.67153(11) 0.2499(2) 0.0161(4) Uani 1 1 d . . . . .
H4A H -0.034034 0.661955 0.170771 0.019 Uiso 1 1 calc R U . . .
H4B H 0.086653 0.719766 0.216440 0.019 Uiso 1 1 calc R U . . .
C5 C -0.0139(2) 0.68188(11) 0.4249(2) 0.0152(4) Uani 1 1 d . . . . .
H5A H -0.064598 0.730364 0.429489 0.018 Uiso 1 1 calc R U . . .
H5B H 0.062644 0.684292 0.508081 0.018 Uiso 1 1 calc R U . . .
S11 S 0.25059(5) 0.59467(3) 0.75414(6) 0.01337(11) Uani 1 1 d . . . . .
F11 F 0.34898(15) 0.70275(8) 0.56655(17) 0.0320(3) Uani 1 1 d . . . . .
F12 F 0.45159(16) 0.69110(9) 0.80660(18) 0.0380(4) Uani 1 1 d . . . . .
F13 F 0.48792(14) 0.60987(9) 0.61121(19) 0.0361(4) Uani 1 1 d . . . . .
O11 O 0.20154(15) 0.55983(8) 0.59942(17) 0.0170(3) Uani 1 1 d . . . . .
O12 O 0.15811(16) 0.64950(9) 0.82271(18) 0.0206(3) Uani 1 1 d . . . . .
O13 O 0.31429(16) 0.54382(8) 0.87290(18) 0.0212(3) Uani 1 1 d . . . . .
C11 C 0.3916(2) 0.65261(13) 0.6815(3) 0.0217(5) Uani 1 1 d . . . . .
N21 N 0.7170(2) 0.70447(13) 1.0528(3) 0.0313(5) Uani 1 1 d . . . . .
C21 C 0.6378(2) 0.66795(13) 1.1158(3) 0.0220(5) Uani 1 1 d . . . . .
C22 C 0.5348(2) 0.62072(14) 1.1949(3) 0.0271(5) Uani 1 1 d . . . . .
H22A H 0.487471 0.650577 1.278986 0.041 Uiso 1 1 calc R U . . .
H22B H 0.579421 0.577051 1.248673 0.041 Uiso 1 1 calc R U . . .
H22C H 0.468432 0.602926 1.109858 0.041 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
Co1 S2 2.2206(5) 3_566 ?
Co1 S2 2.2206(5) . ?
Co1 S1 2.2262(5) 3_566 ?
Co1 S1 2.2262(5) . ?
Co1 O11 2.3569(14) . ?
Co1 O11 2.3569(14) 3_566 ?
S1 C5 1.821(2) 3_566 ?
S1 C1 1.826(2) . ?
S2 C3 1.820(2) . ?
S2 C2 1.823(2) . ?
C1 C2 1.523(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.533(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
S11 O13 1.4375(15) . ?
S11 O12 1.4422(16) . ?
S11 O11 1.4532(14) . ?
S11 C11 1.824(2) . ?
F11 C11 1.336(3) . ?
F12 C11 1.333(2) . ?
F13 C11 1.341(3) . ?
N21 C21 1.135(3) . ?
C21 C22 1.464(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Co1 S2 180.0 3_566 . ?
S2 Co1 S1 90.201(18) 3_566 3_566 ?
S2 Co1 S1 89.798(18) . 3_566 ?
S2 Co1 S1 89.798(18) 3_566 . ?
S2 Co1 S1 90.202(18) . . ?
S1 Co1 S1 180.0 3_566 . ?
S2 Co1 O11 89.79(4) 3_566 . ?
S2 Co1 O11 90.21(4) . . ?
S1 Co1 O11 96.86(4) 3_566 . ?
S1 Co1 O11 83.14(4) . . ?
S2 Co1 O11 90.21(4) 3_566 3_566 ?
S2 Co1 O11 89.79(4) . 3_566 ?
S1 Co1 O11 83.13(4) 3_566 3_566 ?
S1 Co1 O11 96.87(4) . 3_566 ?
O11 Co1 O11 180.0 . 3_566 ?
C5 S1 C1 103.25(9) 3_566 . ?
C5 S1 Co1 107.20(7) 3_566 . ?
C1 S1 Co1 102.38(7) . . ?
C3 S2 C2 102.14(10) . . ?
C3 S2 Co1 106.37(7) . . ?
C2 S2 Co1 102.08(7) . . ?
C2 C1 S1 106.78(14) . . ?
C2 C1 H1A 110.4 . . ?
S1 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
S1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 S2 107.43(14) . . ?
C1 C2 H2A 110.2 . . ?
S2 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
S2 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 S2 111.06(14) . . ?
C4 C3 H3A 109.4 . . ?
S2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
S2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 116.14(16) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C4 C5 S1 111.22(14) . 3_566 ?
C4 C5 H5A 109.4 . . ?
S1 C5 H5A 109.4 3_566 . ?
C4 C5 H5B 109.4 . . ?
S1 C5 H5B 109.4 3_566 . ?
H5A C5 H5B 108.0 . . ?
O13 S11 O12 115.62(9) . . ?
O13 S11 O11 115.34(9) . . ?
O12 S11 O11 114.27(9) . . ?
O13 S11 C11 103.99(10) . . ?
O12 S11 C11 103.42(10) . . ?
O11 S11 C11 101.63(9) . . ?
S11 O11 Co1 137.11(9) . . ?
F12 C11 F11 107.70(18) . . ?
F12 C11 F13 107.50(18) . . ?
F11 C11 F13 107.07(18) . . ?
F12 C11 S11 111.61(15) . . ?
F11 C11 S11 111.42(15) . . ?
F13 C11 S11 111.31(16) . . ?
N21 C21 C22 179.2(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_D21122
_database_code_depnum_ccdc_archive 'CCDC 2107328'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[FeII(14-S₄)(MeCN)2](BArF4)2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H50 B2 F48 Fe N2 S4'
_chemical_formula_weight         2132.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   12.2236(6)
_cell_length_b                   12.9921(6)
_cell_length_c                   14.7460(7)
_cell_angle_alpha                74.5207(16)
_cell_angle_beta                 87.2647(16)
_cell_angle_gamma                66.8668(15)
_cell_volume                     2071.09(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9185
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.62

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.653
_exptl_crystal_size_mid          0.505
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.438
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            67289
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         27.874
_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             9867
_reflns_number_gt                8630
_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       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+1.7585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0100(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9867
_refine_ls_number_parameters     653
_refine_ls_number_restraints     840
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

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
Fe1 Fe 1.000000 0.000000 1.000000 0.01322(8) Uani 1 2 d S . P . .
S1 S 0.82642(3) 0.14749(3) 0.93963(3) 0.01651(9) Uani 1 1 d . . . . .
S2 S 1.09026(3) 0.06091(3) 0.87267(3) 0.01711(9) Uani 1 1 d . . . . .
C1 C 0.79456(15) 0.13555(14) 0.82473(11) 0.0205(3) Uani 1 1 d . . . . .
H1A H 0.799880 0.056052 0.830301 0.025 Uiso 1 1 calc R U . . .
H1B H 0.712584 0.191108 0.800639 0.025 Uiso 1 1 calc R U . . .
C2 C 0.88405(15) 0.16180(15) 0.75595(11) 0.0227(3) Uani 1 1 d . . . . .
H2A H 0.888803 0.234281 0.761373 0.027 Uiso 1 1 calc R U . . .
H2B H 0.851923 0.177252 0.691113 0.027 Uiso 1 1 calc R U . . .
C3 C 1.01102(15) 0.06800(15) 0.76824(11) 0.0214(3) Uani 1 1 d . . . . .
H3A H 1.054637 0.085711 0.711867 0.026 Uiso 1 1 calc R U . . .
H3B H 1.007681 -0.008387 0.774068 0.026 Uiso 1 1 calc R U . . .
C4 C 1.22972(14) -0.06628(15) 0.88323(12) 0.0217(3) Uani 1 1 d . . . . .
H4A H 1.214936 -0.129307 0.867397 0.026 Uiso 1 1 calc R U . . .
H4B H 1.286796 -0.046109 0.839595 0.026 Uiso 1 1 calc R U . . .
C5 C 1.28001(14) -0.10542(14) 0.98499(12) 0.0208(3) Uani 1 1 d . . . . .
H5A H 1.291647 -0.041234 1.001527 0.025 Uiso 1 1 calc R U . . .
H5B H 1.357980 -0.172158 0.993380 0.025 Uiso 1 1 calc R U . . .
N1 N 1.02845(11) 0.10952(11) 1.05303(9) 0.0160(3) Uani 1 1 d . . . . .
C6 C 1.03693(13) 0.18331(13) 1.07632(10) 0.0167(3) Uani 1 1 d . . . . .
C7 C 1.04588(15) 0.27850(14) 1.10595(12) 0.0216(3) Uani 1 1 d . . . . .
H7A H 1.130019 0.262723 1.117330 0.032 Uiso 1 1 calc R U . . .
H7B H 1.004724 0.285382 1.164091 0.032 Uiso 1 1 calc R U . . .
H7C H 1.008900 0.351294 1.056334 0.032 Uiso 1 1 calc R U . . .
F11 F 0.61925(10) 0.37455(9) 1.02250(7) 0.0285(2) Uani 1 1 d . . . . .
F12 F 0.78477(10) 0.36031(10) 1.07559(9) 0.0428(3) Uani 1 1 d . . . . .
F13 F 0.62080(14) 0.45754(11) 1.12898(8) 0.0493(4) Uani 1 1 d . . . . .
F14 F 0.55888(11) 0.85917(10) 1.03612(8) 0.0330(3) Uani 1 1 d . . . . .
F15 F 0.68325(10) 0.89154(10) 0.93555(10) 0.0385(3) Uani 1 1 d . . . . .
F16 F 0.50011(9) 0.94569(8) 0.89042(8) 0.0288(2) Uani 1 1 d . . . . .
C11 C 0.66729(12) 0.63581(13) 0.80900(10) 0.0130(3) Uani 1 1 d . . . . .
C12 C 0.67938(13) 0.53749(13) 0.88336(10) 0.0146(3) Uani 1 1 d . . . . .
H12 H 0.700720 0.464792 0.869790 0.018 Uiso 1 1 calc R U . . .
C13 C 0.66121(13) 0.54288(13) 0.97612(10) 0.0156(3) Uani 1 1 d . . . . .
C14 C 0.63287(13) 0.64662(14) 1.00014(10) 0.0168(3) Uani 1 1 d . . . . .
H14 H 0.623316 0.649985 1.063738 0.020 Uiso 1 1 calc R U . . .
C15 C 0.61917(13) 0.74464(13) 0.92764(11) 0.0153(3) Uani 1 1 d . . . . .
C16 C 0.63407(12) 0.73989(13) 0.83439(10) 0.0146(3) Uani 1 1 d . . . . .
H16 H 0.621248 0.809634 0.786437 0.017 Uiso 1 1 calc R U . . .
C17 C 0.67090(15) 0.43556(14) 1.05082(11) 0.0210(3) Uani 1 1 d . . . . .
C18 C 0.59002(14) 0.85929(14) 0.94792(12) 0.0203(3) Uani 1 1 d . . . . .
F21 F 0.76261(10) 1.06791(9) 0.61202(9) 0.0333(3) Uani 1 1 d . . . . .
F22 F 0.87337(14) 0.90895(12) 0.71054(8) 0.0491(4) Uani 1 1 d . . . . .
F23 F 0.92441(9) 0.95572(10) 0.56966(9) 0.0350(3) Uani 1 1 d . . . . .
F24 F 0.56710(11) 1.03782(8) 0.33306(7) 0.0310(2) Uani 1 1 d . . . . .
F25 F 0.67115(10) 0.86858(10) 0.31616(7) 0.0312(2) Uani 1 1 d . . . . .
F26 F 0.49458(9) 0.90746(10) 0.36308(7) 0.0285(2) Uani 1 1 d . . . . .
C21 C 0.68712(12) 0.74166(12) 0.62623(10) 0.0133(3) Uani 1 1 d . . . . .
C22 C 0.75616(13) 0.79650(13) 0.65005(10) 0.0144(3) Uani 1 1 d . . . . .
H22 H 0.798940 0.765090 0.709881 0.017 Uiso 1 1 calc R U . . .
C23 C 0.76392(13) 0.89487(13) 0.58917(11) 0.0163(3) Uani 1 1 d . . . . .
C24 C 0.70856(14) 0.93967(13) 0.49887(10) 0.0168(3) Uani 1 1 d . . . . .
H24 H 0.714667 1.006405 0.456707 0.020 Uiso 1 1 calc R U . . .
C25 C 0.64435(13) 0.88431(13) 0.47216(10) 0.0148(3) Uani 1 1 d . . . . .
C26 C 0.63170(13) 0.78833(12) 0.53518(10) 0.0139(3) Uani 1 1 d . . . . .
H26 H 0.584360 0.754080 0.515655 0.017 Uiso 1 1 calc R U . . .
C27 C 0.83058(15) 0.95608(14) 0.61980(11) 0.0208(3) Uani 1 1 d . . . . .
C28 C 0.59356(14) 0.92441(13) 0.37238(11) 0.0170(3) Uani 1 1 d . . . . .
F31 F 0.89553(17) 0.41184(14) 0.44879(9) 0.0345(4) Uani 0.915(4) 1 d D U P A 1
F32 F 1.08116(10) 0.32672(13) 0.49142(9) 0.0337(4) Uani 0.915(4) 1 d D U P A 1
F33 F 0.96652(18) 0.24033(12) 0.54557(9) 0.0449(5) Uani 0.915(4) 1 d D U P A 1
F31A F 0.9340(15) 0.4103(14) 0.4396(9) 0.030(5) Uiso 0.085(4) 1 d D U P A 2
F32A F 1.0691(10) 0.2591(12) 0.5219(11) 0.042(4) Uiso 0.085(4) 1 d D U P A 2
F33A F 0.8870(13) 0.2893(13) 0.5282(9) 0.033(4) Uiso 0.085(4) 1 d D U P A 2
F34 F 1.0988(4) 0.3472(5) 0.9027(3) 0.0522(12) Uani 0.698(15) 1 d D U P B 1
F35 F 1.2239(3) 0.2960(4) 0.8037(4) 0.0494(11) Uani 0.698(15) 1 d D U P B 1
F36 F 1.1508(5) 0.4717(4) 0.8083(4) 0.0575(12) Uani 0.698(15) 1 d D U P B 1
F34A F 1.1291(14) 0.3066(13) 0.8944(8) 0.066(4) Uani 0.302(15) 1 d D U P B 2
F35A F 1.2311(7) 0.3481(18) 0.7834(7) 0.064(3) Uani 0.302(15) 1 d D U P B 2
F36A F 1.1160(12) 0.4739(9) 0.8452(14) 0.077(4) Uani 0.302(15) 1 d D U P B 2
C31 C 0.81336(13) 0.52139(12) 0.69367(10) 0.0132(3) Uani 1 1 d . . . . .
C32 C 0.83802(13) 0.47431(13) 0.61587(10) 0.0146(3) Uani 1 1 d . . . . .
H32 H 0.775611 0.496781 0.569521 0.018 Uiso 1 1 calc R U . . .
C33 C 0.95090(14) 0.39591(13) 0.60469(10) 0.0161(3) Uani 1 1 d D . . . .
C34 C 1.04605(13) 0.36278(13) 0.66916(11) 0.0171(3) Uani 1 1 d . . . . .
H34 H 1.123307 0.309697 0.661145 0.021 Uiso 1 1 calc R U . . .
C35 C 1.02437(13) 0.40982(13) 0.74553(11) 0.0170(3) Uani 1 1 d D . . . .
C36 C 0.91027(13) 0.48617(13) 0.75795(10) 0.0153(3) Uani 1 1 d . . . . .
H36 H 0.897927 0.515253 0.811897 0.018 Uiso 1 1 calc R U . . .
C37 C 0.97174(15) 0.34382(14) 0.52296(11) 0.0213(3) Uani 1 1 d D . . . .
C38 C 1.12452(14) 0.38220(15) 0.81468(12) 0.0219(3) Uani 1 1 d D . . . .
F41 F 0.23271(10) 0.84310(12) 0.69691(12) 0.0539(4) Uani 1 1 d . . . . .
F42 F 0.18553(11) 0.82065(11) 0.57017(8) 0.0461(3) Uani 1 1 d . . . . .
F43 F 0.15137(10) 0.72325(10) 0.69963(10) 0.0464(3) Uani 1 1 d . . . . .
F44 F 0.38391(10) 0.35842(10) 0.61467(9) 0.0360(3) Uani 1 1 d . . . . .
F45 F 0.49420(12) 0.28349(10) 0.74327(10) 0.0452(3) Uani 1 1 d . . . . .
F46 F 0.57471(12) 0.30217(12) 0.61159(13) 0.0582(4) Uani 1 1 d . . . . .
C41 C 0.56890(13) 0.59833(13) 0.67654(10) 0.0133(3) Uani 1 1 d . . . . .
C42 C 0.45414(13) 0.68631(13) 0.67073(10) 0.0146(3) Uani 1 1 d . . . . .
H42 H 0.446605 0.760818 0.674015 0.018 Uiso 1 1 calc R U . . .
C43 C 0.35177(13) 0.66781(13) 0.66037(10) 0.0153(3) Uani 1 1 d . . . . .
C44 C 0.35848(14) 0.56089(14) 0.65329(11) 0.0178(3) Uani 1 1 d . . . . .
H44 H 0.288412 0.548434 0.645270 0.021 Uiso 1 1 calc R U . . .
C45 C 0.47012(14) 0.47345(13) 0.65826(11) 0.0180(3) Uani 1 1 d . . . . .
C46 C 0.57354(13) 0.49137(13) 0.67051(10) 0.0160(3) Uani 1 1 d . . . . .
H46 H 0.648972 0.428939 0.674843 0.019 Uiso 1 1 calc R U . . .
C47 C 0.23104(14) 0.76276(14) 0.65713(11) 0.0193(3) Uani 1 1 d . . . . .
C48 C 0.48068(15) 0.35547(15) 0.65572(14) 0.0277(4) Uani 1 1 d . . . . .
B1 B 0.68374(14) 0.62386(14) 0.70048(11) 0.0130(3) 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
Fe1 N1 1.9405(13) . ?
Fe1 N1 1.9406(13) 2_757 ?
Fe1 S1 2.2453(4) 2_757 ?
Fe1 S1 2.2453(4) . ?
Fe1 S2 2.2503(4) . ?
Fe1 S2 2.2504(4) 2_757 ?
S1 C1 1.8159(16) . ?
S1 C5 1.8230(16) 2_757 ?
S2 C3 1.8206(16) . ?
S2 C4 1.8263(17) . ?
C1 C2 1.531(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.533(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.524(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N1 C6 1.142(2) . ?
C6 C7 1.460(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
F11 C17 1.340(2) . ?
F12 C17 1.347(2) . ?
F13 C17 1.3250(19) . ?
F14 C18 1.3374(19) . ?
F15 C18 1.3499(19) . ?
F16 C18 1.341(2) . ?
C11 C16 1.399(2) . ?
C11 C12 1.405(2) . ?
C11 B1 1.644(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C13 C17 1.495(2) . ?
C14 C15 1.384(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 C18 1.499(2) . ?
C16 H16 0.9500 . ?
F21 C27 1.3364(19) . ?
F22 C27 1.3478(19) . ?
F23 C27 1.334(2) . ?
F24 C28 1.3414(18) . ?
F25 C28 1.3484(18) . ?
F26 C28 1.3313(18) . ?
C21 C26 1.399(2) . ?
C21 C22 1.406(2) . ?
C21 B1 1.641(2) . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(2) . ?
C23 C27 1.496(2) . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(2) . ?
C25 C28 1.499(2) . ?
C26 H26 0.9500 . ?
F31 C37 1.334(2) . ?
F32 C37 1.348(2) . ?
F33 C37 1.322(2) . ?
F31A C37 1.282(11) . ?
F32A C37 1.267(10) . ?
F33A C37 1.456(10) . ?
F34 C38 1.322(4) . ?
F35 C38 1.328(3) . ?
F36 C38 1.302(4) . ?
F34A C38 1.303(8) . ?
F35A C38 1.306(7) . ?
F36A C38 1.348(7) . ?
C31 C36 1.400(2) . ?
C31 C32 1.406(2) . ?
C31 B1 1.641(2) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(2) . ?
C33 C37 1.499(2) . ?
C34 C35 1.387(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(2) . ?
C35 C38 1.499(2) . ?
C36 H36 0.9500 . ?
F41 C47 1.334(2) . ?
F42 C47 1.3206(19) . ?
F43 C47 1.3294(19) . ?
F44 C48 1.337(2) . ?
F45 C48 1.350(2) . ?
F46 C48 1.330(2) . ?
C41 C46 1.395(2) . ?
C41 C42 1.407(2) . ?
C41 B1 1.637(2) . ?
C42 C43 1.386(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(2) . ?
C43 C47 1.499(2) . ?
C44 C45 1.380(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(2) . ?
C45 C48 1.498(2) . ?
C46 H46 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
N1 Fe1 N1 180.0 . 2_757 ?
N1 Fe1 S1 94.43(4) . 2_757 ?
N1 Fe1 S1 85.57(4) 2_757 2_757 ?
N1 Fe1 S1 85.57(4) . . ?
N1 Fe1 S1 94.43(4) 2_757 . ?
S1 Fe1 S1 180.0 2_757 . ?
N1 Fe1 S2 87.00(4) . . ?
N1 Fe1 S2 93.00(4) 2_757 . ?
S1 Fe1 S2 90.146(14) 2_757 . ?
S1 Fe1 S2 89.854(14) . . ?
N1 Fe1 S2 93.00(4) . 2_757 ?
N1 Fe1 S2 87.00(4) 2_757 2_757 ?
S1 Fe1 S2 89.854(14) 2_757 2_757 ?
S1 Fe1 S2 90.146(14) . 2_757 ?
S2 Fe1 S2 180.0 . 2_757 ?
C1 S1 C5 104.75(8) . 2_757 ?
C1 S1 Fe1 107.59(6) . . ?
C5 S1 Fe1 101.85(5) 2_757 . ?
C3 S2 C4 103.96(8) . . ?
C3 S2 Fe1 108.04(5) . . ?
C4 S2 Fe1 101.38(5) . . ?
C2 C1 S1 109.73(11) . . ?
C2 C1 H1A 109.7 . . ?
S1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
S1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 C3 116.94(13) . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
C3 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C2 C3 S2 110.82(11) . . ?
C2 C3 H3A 109.5 . . ?
S2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 S2 107.26(11) . . ?
C5 C4 H4A 110.3 . . ?
S2 C4 H4A 110.3 . . ?
C5 C4 H4B 110.3 . . ?
S2 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
C4 C5 S1 107.68(11) . 2_757 ?
C4 C5 H5A 110.2 . . ?
S1 C5 H5A 110.2 2_757 . ?
C4 C5 H5B 110.2 . . ?
S1 C5 H5B 110.2 2_757 . ?
H5A C5 H5B 108.5 . . ?
C6 N1 Fe1 172.47(13) . . ?
N1 C6 C7 179.16(16) . . ?
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 . . ?
C16 C11 C12 115.45(13) . . ?
C16 C11 B1 124.94(13) . . ?
C12 C11 B1 119.48(13) . . ?
C13 C12 C11 122.32(14) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 121.12(14) . . ?
C12 C13 C17 119.23(14) . . ?
C14 C13 C17 119.64(14) . . ?
C15 C14 C13 117.32(13) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C14 C15 C16 121.53(14) . . ?
C14 C15 C18 120.52(14) . . ?
C16 C15 C18 117.95(14) . . ?
C15 C16 C11 122.18(14) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
F13 C17 F11 106.33(14) . . ?
F13 C17 F12 107.15(14) . . ?
F11 C17 F12 104.57(14) . . ?
F13 C17 C13 113.10(14) . . ?
F11 C17 C13 112.48(13) . . ?
F12 C17 C13 112.61(13) . . ?
F14 C18 F16 106.72(13) . . ?
F14 C18 F15 106.59(13) . . ?
F16 C18 F15 105.76(14) . . ?
F14 C18 C15 113.19(14) . . ?
F16 C18 C15 112.26(13) . . ?
F15 C18 C15 111.83(13) . . ?
C26 C21 C22 116.04(13) . . ?
C26 C21 B1 123.86(13) . . ?
C22 C21 B1 119.93(12) . . ?
C23 C22 C21 122.23(13) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 120.78(14) . . ?
C22 C23 C27 120.66(14) . . ?
C24 C23 C27 118.56(14) . . ?
C25 C24 C23 118.10(14) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C26 121.12(13) . . ?
C24 C25 C28 118.89(13) . . ?
C26 C25 C28 119.90(13) . . ?
C21 C26 C25 121.60(14) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
F23 C27 F21 105.70(13) . . ?
F23 C27 F22 105.80(14) . . ?
F21 C27 F22 106.04(14) . . ?
F23 C27 C23 113.40(14) . . ?
F21 C27 C23 112.36(13) . . ?
F22 C27 C23 112.90(13) . . ?
F26 C28 F24 106.60(12) . . ?
F26 C28 F25 105.99(13) . . ?
F24 C28 F25 105.42(13) . . ?
F26 C28 C25 113.66(13) . . ?
F24 C28 C25 112.73(12) . . ?
F25 C28 C25 111.83(12) . . ?
C36 C31 C32 115.74(13) . . ?
C36 C31 B1 122.31(13) . . ?
C32 C31 B1 121.47(13) . . ?
C33 C32 C31 122.03(14) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 121.20(14) . . ?
C32 C33 C37 120.16(14) . . ?
C34 C33 C37 118.63(14) . . ?
C35 C34 C33 117.79(14) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 120.92(14) . . ?
C34 C35 C38 120.25(14) . . ?
C36 C35 C38 118.79(14) . . ?
C35 C36 C31 122.29(14) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
F32A C37 F31A 111.2(10) . . ?
F33 C37 F31 108.64(16) . . ?
F33 C37 F32 105.38(14) . . ?
F31 C37 F32 105.54(15) . . ?
F32A C37 F33A 101.0(9) . . ?
F31A C37 F33A 94.3(9) . . ?
F32A C37 C33 119.3(7) . . ?
F31A C37 C33 119.4(9) . . ?
F33 C37 C33 112.37(13) . . ?
F31 C37 C33 112.73(14) . . ?
F32 C37 C33 111.69(14) . . ?
F33A C37 C33 106.0(5) . . ?
F34A C38 F35A 106.8(6) . . ?
F36 C38 F34 107.5(3) . . ?
F36 C38 F35 107.3(3) . . ?
F34 C38 F35 104.9(3) . . ?
F34A C38 F36A 100.8(7) . . ?
F35A C38 F36A 103.6(6) . . ?
F36 C38 C35 112.0(2) . . ?
F34A C38 C35 115.2(5) . . ?
F35A C38 C35 115.6(4) . . ?
F34 C38 C35 111.9(2) . . ?
F35 C38 C35 112.9(2) . . ?
F36A C38 C35 113.2(4) . . ?
C46 C41 C42 115.94(13) . . ?
C46 C41 B1 125.17(13) . . ?
C42 C41 B1 118.57(13) . . ?
C43 C42 C41 122.17(14) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C44 120.94(14) . . ?
C42 C43 C47 120.58(14) . . ?
C44 C43 C47 118.47(14) . . ?
C45 C44 C43 117.92(14) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C44 C45 C46 121.18(14) . . ?
C44 C45 C48 119.40(14) . . ?
C46 C45 C48 119.34(14) . . ?
C41 C46 C45 121.83(14) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
F42 C47 F43 105.83(14) . . ?
F42 C47 F41 105.03(15) . . ?
F43 C47 F41 107.19(15) . . ?
F42 C47 C43 112.71(13) . . ?
F43 C47 C43 112.75(13) . . ?
F41 C47 C43 112.74(13) . . ?
F46 C48 F44 107.84(15) . . ?
F46 C48 F45 105.52(16) . . ?
F44 C48 F45 105.72(14) . . ?
F46 C48 C45 112.87(15) . . ?
F44 C48 C45 112.65(14) . . ?
F45 C48 C45 111.72(15) . . ?
C41 B1 C31 114.29(12) . . ?
C41 B1 C21 111.92(12) . . ?
C31 B1 C21 104.32(11) . . ?
C41 B1 C11 104.06(11) . . ?
C31 B1 C11 110.28(12) . . ?
C21 B1 C11 112.20(12) . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_D21022
_database_code_depnum_ccdc_archive 'CCDC 2107326'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[CuI(14-N₂S₂)]OTf'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H22 Cu F3 N2 O3 S3'
_chemical_formula_weight         447.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7939(6)
_cell_length_b                   14.9481(11)
_cell_length_c                   13.6317(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.586(4)
_cell_angle_gamma                90
_cell_volume                     1748.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      32.85

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.236
_exptl_absorpt_coefficient_mu    1.648
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            60945
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         30.507
_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             5347
_reflns_number_gt                4468
_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       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+1.9729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5347
_refine_ls_number_parameters     214
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Cu1 Cu 0.43148(3) 0.62447(2) 0.10532(2) 0.01715(7) Uani 1 1 d . . . . .
S1 S 0.62731(5) 0.52284(3) 0.12838(4) 0.02124(10) Uani 1 1 d . . . . .
S2 S 0.27022(6) 0.71294(3) -0.00512(4) 0.02342(11) Uani 1 1 d . . . . .
N1 N 0.2410(2) 0.55968(11) 0.14264(13) 0.0216(3) Uani 1 1 d D . . . .
H1 H 0.235(3) 0.5761(17) 0.2043(13) 0.026 Uiso 1 1 d D U . . .
N2 N 0.56406(19) 0.70989(11) 0.21283(12) 0.0207(3) Uani 1 1 d D . . . .
H2 H 0.526(3) 0.7045(17) 0.2674(15) 0.025 Uiso 1 1 d D U . . .
C1 C 0.5448(2) 0.42092(14) 0.17042(16) 0.0246(4) Uani 1 1 d . . . . .
H1A H 0.516910 0.380120 0.112061 0.029 Uiso 1 1 calc R U . . .
H1B H 0.627828 0.391211 0.220596 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4027(2) 0.43058(14) 0.21631(16) 0.0250(4) Uani 1 1 d . . . . .
H2A H 0.427918 0.473745 0.272595 0.030 Uiso 1 1 calc R U . . .
H2B H 0.382150 0.372084 0.244931 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2538(2) 0.46146(13) 0.14481(16) 0.0238(4) Uani 1 1 d . . . . .
H3A H 0.252945 0.439227 0.076275 0.029 Uiso 1 1 calc R U . . .
H3B H 0.162637 0.435657 0.166319 0.029 Uiso 1 1 calc R U . . .
C4 C 0.0987(2) 0.59055(14) 0.07100(17) 0.0266(4) Uani 1 1 d . . . . .
H4A H 0.005803 0.576564 0.098212 0.032 Uiso 1 1 calc R U . . .
H4B H 0.088617 0.558485 0.006358 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1059(2) 0.69043(14) 0.05332(18) 0.0280(4) Uani 1 1 d . . . . .
H5A H 0.119733 0.722884 0.117978 0.034 Uiso 1 1 calc R U . . .
H5B H 0.007702 0.711013 0.008792 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3192(3) 0.82744(13) 0.03717(16) 0.0265(4) Uani 1 1 d . . . . .
H6A H 0.390760 0.852121 -0.002872 0.032 Uiso 1 1 calc R U . . .
H6B H 0.222483 0.863505 0.021411 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3938(3) 0.84059(14) 0.14780(16) 0.0262(4) Uani 1 1 d . . . . .
H7A H 0.326702 0.811395 0.187989 0.031 Uiso 1 1 calc R U . . .
H7B H 0.394655 0.905448 0.162604 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5596(3) 0.80503(14) 0.18375(16) 0.0258(4) Uani 1 1 d . . . . .
H8A H 0.616955 0.812760 0.129396 0.031 Uiso 1 1 calc R U . . .
H8B H 0.613438 0.840857 0.242112 0.031 Uiso 1 1 calc R U . . .
C9 C 0.7249(2) 0.67465(14) 0.23710(16) 0.0252(4) Uani 1 1 d . . . . .
H9A H 0.782914 0.701952 0.300417 0.030 Uiso 1 1 calc R U . . .
H9B H 0.778585 0.690844 0.182885 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7236(2) 0.57332(15) 0.24852(17) 0.0275(4) Uani 1 1 d . . . . .
H10A H 0.667261 0.556746 0.301301 0.033 Uiso 1 1 calc R U . . .
H10B H 0.831775 0.550793 0.268903 0.033 Uiso 1 1 calc R U . . .
S11 S 0.21046(6) 0.67958(3) 0.38997(4) 0.02060(10) Uani 1 1 d . . . . .
F11 F 0.1657(2) 0.55136(9) 0.51235(12) 0.0416(4) Uani 1 1 d . . . . .
F12 F 0.38230(19) 0.62104(11) 0.55957(11) 0.0442(4) Uani 1 1 d . . . . .
F13 F 0.3524(2) 0.52721(10) 0.43657(12) 0.0457(4) Uani 1 1 d . . . . .
O11 O 0.1435(2) 0.74221(11) 0.44810(14) 0.0415(5) Uani 1 1 d . . . . .
O12 O 0.3489(2) 0.70913(13) 0.36012(13) 0.0368(4) Uani 1 1 d . . . . .
O13 O 0.1024(2) 0.63365(14) 0.31199(14) 0.0423(4) Uani 1 1 d . . . . .
C11 C 0.2812(3) 0.59052(14) 0.47923(16) 0.0257(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
Cu1 N1 2.0914(17) . ?
Cu1 N2 2.0959(17) . ?
Cu1 S2 2.2574(6) . ?
Cu1 S1 2.2664(5) . ?
S1 C1 1.832(2) . ?
S1 C10 1.834(2) . ?
S2 C5 1.827(2) . ?
S2 C6 1.827(2) . ?
N1 C3 1.472(3) . ?
N1 C4 1.484(3) . ?
N1 H1 0.889(16) . ?
N2 C8 1.475(3) . ?
N2 C9 1.477(3) . ?
N2 H2 0.883(16) . ?
C1 C2 1.522(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.523(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.516(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.521(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.528(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.523(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S11 O11 1.4335(16) . ?
S11 O12 1.4348(16) . ?
S11 O13 1.4366(18) . ?
S11 C11 1.819(2) . ?
F11 C11 1.333(3) . ?
F12 C11 1.332(3) . ?
F13 C11 1.336(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 117.71(7) . . ?
N1 Cu1 S2 90.77(5) . . ?
N2 Cu1 S2 106.40(5) . . ?
N1 Cu1 S1 106.29(5) . . ?
N2 Cu1 S1 91.22(5) . . ?
S2 Cu1 S1 146.42(2) . . ?
C1 S1 C10 101.54(10) . . ?
C1 S1 Cu1 105.08(7) . . ?
C10 S1 Cu1 92.13(7) . . ?
C5 S2 C6 100.91(10) . . ?
C5 S2 Cu1 92.46(7) . . ?
C6 S2 Cu1 105.53(7) . . ?
C3 N1 C4 111.92(16) . . ?
C3 N1 Cu1 113.88(12) . . ?
C4 N1 Cu1 107.54(12) . . ?
C3 N1 H1 106.0(17) . . ?
C4 N1 H1 108.8(17) . . ?
Cu1 N1 H1 108.5(17) . . ?
C8 N2 C9 111.87(16) . . ?
C8 N2 Cu1 114.92(13) . . ?
C9 N2 Cu1 107.39(12) . . ?
C8 N2 H2 108.7(17) . . ?
C9 N2 H2 107.4(17) . . ?
Cu1 N2 H2 106.2(17) . . ?
C2 C1 S1 117.80(14) . . ?
C2 C1 H1A 107.9 . . ?
S1 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
S1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 C3 115.73(17) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
N1 C3 C2 111.49(17) . . ?
N1 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 C5 110.64(17) . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 S2 108.37(15) . . ?
C4 C5 H5A 110.0 . . ?
S2 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
S2 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C7 C6 S2 117.07(15) . . ?
C7 C6 H6A 108.0 . . ?
S2 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
S2 C6 H6B 108.0 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 C8 116.65(18) . . ?
C6 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
C6 C7 H7B 108.1 . . ?
C8 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
N2 C8 C7 112.93(17) . . ?
N2 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C10 110.47(17) . . ?
N2 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 S1 109.28(15) . . ?
C9 C10 H10A 109.8 . . ?
S1 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
S1 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
O11 S11 O12 115.59(12) . . ?
O11 S11 O13 115.86(12) . . ?
O12 S11 O13 113.73(11) . . ?
O11 S11 C11 103.29(10) . . ?
O12 S11 C11 103.15(11) . . ?
O13 S11 C11 102.69(11) . . ?
F12 C11 F11 107.06(18) . . ?
F12 C11 F13 107.94(18) . . ?
F11 C11 F13 107.49(18) . . ?
F12 C11 S11 111.65(15) . . ?
F11 C11 S11 111.91(15) . . ?
F13 C11 S11 110.58(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O13 0.889(16) 2.236(19) 3.043(3) 151(2) . yes
N2 H2 O12 0.883(16) 2.210(18) 3.044(2) 157(2) . yes

_refine_diff_density_max         1.306
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_D20408
_database_code_depnum_ccdc_archive 'CCDC 2107321'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[CuI(14-S₄)]PF6'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H22 Cl2 Cu F6 P S4'
_chemical_formula_weight         561.93

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   24.959(3)
_cell_length_b                   9.5840(12)
_cell_length_c                   20.849(4)
_cell_angle_alpha                90
_cell_angle_beta                 126.366(3)
_cell_angle_gamma                90
_cell_volume                     4016.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.51

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    1.897
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            41006
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         27.093
_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             4443
_reflns_number_gt                3848
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+135.6227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4443
_refine_ls_number_parameters     403
_refine_ls_number_restraints     1804
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.2029
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.077
_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
Cu1 Cu 0.500000 0.25865(16) 0.750000 0.0184(4) Uani 1 2 d DS T P . .
S1 S 0.5637(7) 0.1500(14) 0.7211(7) 0.0226(6) Uani 0.5 1 d D U P A -1
S2 S 0.4351(5) 0.3712(11) 0.6314(7) 0.0226(6) Uani 0.5 1 d D U P A -1
S3 S 0.4318(7) 0.1551(13) 0.7741(7) 0.0226(6) Uani 0.5 1 d D U P A -1
S4 S 0.5589(6) 0.3779(12) 0.8678(7) 0.0226(6) Uani 0.5 1 d D U P A -1
C1 C 0.5413(10) 0.264(3) 0.6358(11) 0.024(4) Uani 0.5 1 d D U P A -1
H1A H 0.561983 0.357322 0.655577 0.029 Uiso 0.5 1 calc R U P A -1
H1AB H 0.557536 0.222576 0.606814 0.029 Uiso 0.5 1 calc R U P A -1
C2 C 0.4650(9) 0.278(3) 0.5800(10) 0.024(4) Uani 0.5 1 d D U P A -1
H2A H 0.444602 0.184173 0.563496 0.029 Uiso 0.5 1 calc R U P A -1
H2AB H 0.451517 0.330217 0.531496 0.029 Uiso 0.5 1 calc R U P A -1
C3 C 0.3538(9) 0.318(3) 0.5834(12) 0.022(4) Uani 0.5 1 d D U P A -1
H3A H 0.327135 0.403519 0.571825 0.026 Uiso 0.5 1 calc R U P A -1
H3AB H 0.339239 0.279500 0.531309 0.026 Uiso 0.5 1 calc R U P A -1
C4 C 0.3330(11) 0.214(2) 0.6196(11) 0.017(4) Uani 0.5 1 d D U P A -1
H4A H 0.350960 0.121098 0.620371 0.020 Uiso 0.5 1 calc R U P A -1
H4AB H 0.283867 0.206520 0.584309 0.020 Uiso 0.5 1 calc R U P A -1
C5 C 0.3554(8) 0.247(3) 0.7046(10) 0.018(4) Uani 0.5 1 d D U P A -1
H5A H 0.320847 0.217074 0.710951 0.021 Uiso 0.5 1 calc R U P A -1
H5AB H 0.362404 0.348610 0.714538 0.021 Uiso 0.5 1 calc R U P A -1
C6 C 0.4643(9) 0.239(2) 0.8707(10) 0.017(4) Uani 0.5 1 d D U P A -1
H6A H 0.444818 0.333619 0.861413 0.021 Uiso 0.5 1 calc R U P A -1
H6AB H 0.451440 0.183676 0.899632 0.021 Uiso 0.5 1 calc R U P A -1
C7 C 0.5408(9) 0.250(2) 0.9215(10) 0.027(5) Uani 0.5 1 d D U P A -1
H7A H 0.560704 0.158251 0.926006 0.033 Uiso 0.5 1 calc R U P A -1
H7AB H 0.559069 0.284663 0.975616 0.033 Uiso 0.5 1 calc R U P A -1
C8 C 0.6454(9) 0.338(3) 0.9128(14) 0.031(5) Uani 0.5 1 d D U P A -1
H8A H 0.665267 0.418489 0.903851 0.037 Uiso 0.5 1 calc R U P A -1
H8AB H 0.669105 0.328736 0.970986 0.037 Uiso 0.5 1 calc R U P A -1
C9 C 0.6574(12) 0.206(3) 0.8818(12) 0.029(6) Uani 0.5 1 d D U P A -1
H9A H 0.627442 0.131809 0.876157 0.035 Uiso 0.5 1 calc R U P A -1
H9AB H 0.703768 0.174863 0.921518 0.035 Uiso 0.5 1 calc R U P A -1
C10 C 0.6457(9) 0.227(3) 0.8013(12) 0.030(5) Uani 0.5 1 d D U P A -1
H10A H 0.681680 0.181449 0.802083 0.036 Uiso 0.5 1 calc R U P A -1
H10B H 0.646090 0.328100 0.791122 0.036 Uiso 0.5 1 calc R U P A -1
Cu2 Cu 0.500000 0.74107(16) 0.750000 0.0171(3) Uani 1 2 d DS T P . .
S11 S 0.4139(4) 0.8552(9) 0.6427(6) 0.0165(5) Uani 0.465(3) 1 d D U P B -1
S12 S 0.4358(6) 0.6278(14) 0.7781(7) 0.0165(5) Uani 0.465(3) 1 d D U P B -1
S13 S 0.5789(4) 0.8610(10) 0.8586(6) 0.0165(5) Uani 0.465(3) 1 d D U P B -1
S14 S 0.5684(6) 0.6335(13) 0.7281(7) 0.0165(5) Uani 0.465(3) 1 d D U P B -1
C11 C 0.3463(8) 0.758(2) 0.6352(11) 0.019(3) Uani 0.465(3) 1 d D U P B -1
H11A H 0.303893 0.809891 0.600236 0.023 Uiso 0.465(3) 1 calc R U P B -1
H11B H 0.340923 0.665644 0.611061 0.023 Uiso 0.465(3) 1 calc R U P B -1
C12 C 0.3619(9) 0.740(2) 0.7178(12) 0.019(3) Uani 0.465(3) 1 d D U P B -1
H12A H 0.323592 0.696237 0.712642 0.023 Uiso 0.465(3) 1 calc R U P B -1
H12B H 0.370503 0.831726 0.743820 0.023 Uiso 0.465(3) 1 calc R U P B -1
C13 C 0.4656(11) 0.662(3) 0.8753(11) 0.021(4) Uani 0.465(3) 1 d D U P B -1
H13A H 0.426814 0.666815 0.876861 0.026 Uiso 0.465(3) 1 calc R U P B -1
H13B H 0.492546 0.580897 0.907816 0.026 Uiso 0.465(3) 1 calc R U P B -1
C14 C 0.5075(11) 0.793(3) 0.9170(16) 0.019(3) Uani 0.465(3) 1 d D U P B -1
H14A H 0.513008 0.806508 0.967659 0.023 Uiso 0.465(3) 1 calc R U P B -1
H14B H 0.484170 0.875251 0.882878 0.023 Uiso 0.465(3) 1 calc R U P B -1
C15 C 0.5764(9) 0.779(3) 0.9341(11) 0.019(2) Uani 0.465(3) 1 d D U P B -1
H15A H 0.587620 0.679009 0.937416 0.022 Uiso 0.465(3) 1 calc R U P B -1
H15B H 0.610300 0.822384 0.986286 0.022 Uiso 0.465(3) 1 calc R U P B -1
C16 C 0.6512(8) 0.786(2) 0.8678(11) 0.019(2) Uani 0.465(3) 1 d D U P B -1
H16A H 0.689782 0.848898 0.900049 0.022 Uiso 0.465(3) 1 calc R U P B -1
H16B H 0.662870 0.695230 0.896136 0.022 Uiso 0.465(3) 1 calc R U P B -1
C17 C 0.6375(9) 0.763(2) 0.7864(12) 0.019(2) Uani 0.465(3) 1 d D U P B -1
H17A H 0.678142 0.727212 0.793839 0.022 Uiso 0.465(3) 1 calc R U P B -1
H17B H 0.624956 0.852064 0.757048 0.022 Uiso 0.465(3) 1 calc R U P B -1
C18 C 0.5370(11) 0.680(3) 0.6268(11) 0.019(4) Uani 0.465(3) 1 d D U P B -1
H18A H 0.575464 0.710022 0.627887 0.023 Uiso 0.465(3) 1 calc R U P B -1
H18B H 0.519482 0.593453 0.594451 0.023 Uiso 0.465(3) 1 calc R U P B -1
C19 C 0.4838(11) 0.790(3) 0.5827(17) 0.022(4) Uani 0.465(3) 1 d D U P B -1
H19A H 0.476379 0.807818 0.531180 0.027 Uiso 0.465(3) 1 calc R U P B -1
H19B H 0.501303 0.877982 0.613901 0.027 Uiso 0.465(3) 1 calc R U P B -1
C20 C 0.4162(9) 0.760(2) 0.5657(11) 0.019(3) Uani 0.465(3) 1 d D U P B -1
H20A H 0.410801 0.658603 0.568890 0.023 Uiso 0.465(3) 1 calc R U P B -1
H20B H 0.379745 0.792852 0.511676 0.023 Uiso 0.465(3) 1 calc R U P B -1
S11A S 0.442(2) 0.853(8) 0.631(3) 0.0165(5) Uani 0.035(3) 1 d D U P B -2
S12A S 0.4099(19) 0.638(6) 0.729(3) 0.0165(5) Uani 0.035(3) 1 d D U P B -2
S13A S 0.553(2) 0.861(8) 0.867(3) 0.0165(5) Uani 0.035(3) 1 d D U P B -2
S14A S 0.5909(19) 0.625(6) 0.780(3) 0.0165(5) Uani 0.035(3) 1 d D U P B -2
C11A C 0.377(3) 0.716(13) 0.5760(17) 0.018(4) Uani 0.035(3) 1 d D U P B -2
H11C H 0.339707 0.752800 0.523510 0.022 Uiso 0.035(3) 1 calc R U P B -2
H11D H 0.396107 0.635161 0.566625 0.022 Uiso 0.035(3) 1 calc R U P B -2
C12A C 0.349(2) 0.666(12) 0.621(3) 0.018(4) Uani 0.035(3) 1 d D U P B -2
H12C H 0.325406 0.577365 0.596374 0.021 Uiso 0.035(3) 1 calc R U P B -2
H12D H 0.316365 0.735367 0.612211 0.021 Uiso 0.035(3) 1 calc R U P B -2
C13A C 0.386(3) 0.742(13) 0.774(5) 0.018(5) Uani 0.035(3) 1 d D U P B -2
H13C H 0.345485 0.792186 0.730483 0.022 Uiso 0.035(3) 1 calc R U P B -2
H13D H 0.370428 0.677841 0.797596 0.022 Uiso 0.035(3) 1 calc R U P B -2
C14A C 0.430(3) 0.849(13) 0.837(6) 0.020(6) Uani 0.035(3) 1 d D U P B -2
H14C H 0.410591 0.870337 0.866399 0.023 Uiso 0.035(3) 1 calc R U P B -2
H14D H 0.427409 0.936147 0.810003 0.023 Uiso 0.035(3) 1 calc R U P B -2
C15A C 0.503(3) 0.811(16) 0.898(3) 0.019(5) Uani 0.035(3) 1 d D U P B -2
H15C H 0.506665 0.709276 0.907548 0.022 Uiso 0.035(3) 1 calc R U P B -2
H15D H 0.519952 0.858114 0.949301 0.022 Uiso 0.035(3) 1 calc R U P B -2
C16A C 0.627(2) 0.745(13) 0.9248(17) 0.018(4) Uani 0.035(3) 1 d D U P B -2
H16C H 0.661938 0.792152 0.975326 0.021 Uiso 0.035(3) 1 calc R U P B -2
H16D H 0.614468 0.658078 0.938185 0.021 Uiso 0.035(3) 1 calc R U P B -2
C17A C 0.6547(13) 0.710(12) 0.878(3) 0.018(4) Uani 0.035(3) 1 d D U P B -2
H17C H 0.693357 0.647193 0.910276 0.022 Uiso 0.035(3) 1 calc R U P B -2
H17D H 0.670462 0.797184 0.868456 0.022 Uiso 0.035(3) 1 calc R U P B -2
C18A C 0.608(3) 0.703(12) 0.715(4) 0.019(4) Uani 0.035(3) 1 d D U P B -2
H18C H 0.655709 0.724145 0.747018 0.022 Uiso 0.035(3) 1 calc R U P B -2
H18D H 0.597541 0.633545 0.674506 0.022 Uiso 0.035(3) 1 calc R U P B -2
C19A C 0.569(3) 0.836(12) 0.673(5) 0.020(6) Uani 0.035(3) 1 d D U P B -2
H19C H 0.592877 0.885863 0.654324 0.024 Uiso 0.035(3) 1 calc R U P B -2
H19D H 0.569993 0.897576 0.711269 0.024 Uiso 0.035(3) 1 calc R U P B -2
C20A C 0.497(3) 0.813(16) 0.601(3) 0.019(5) Uani 0.035(3) 1 d D U P B -2
H20C H 0.490568 0.714603 0.582961 0.023 Uiso 0.035(3) 1 calc R U P B -2
H20D H 0.485816 0.873949 0.556333 0.023 Uiso 0.035(3) 1 calc R U P B -2
P1 P 0.31474(14) 0.5315(2) 0.37467(15) 0.0213(5) Uani 1 1 d . U . . .
F1 F 0.3928(3) 0.5396(7) 0.4408(4) 0.0320(14) Uani 1 1 d . U . . .
F2 F 0.3167(4) 0.3661(6) 0.3879(4) 0.0397(16) Uani 1 1 d . U . . .
F3 F 0.3278(3) 0.5065(8) 0.3083(4) 0.0360(15) Uani 1 1 d . U . . .
F4 F 0.3016(3) 0.5535(8) 0.4411(4) 0.0335(14) Uani 1 1 d . U . . .
F5 F 0.3122(4) 0.6962(6) 0.3615(4) 0.0386(16) Uani 1 1 d . U . . .
F6 F 0.2369(3) 0.5224(7) 0.3082(4) 0.0320(14) Uani 1 1 d . U . . .
Cl1 Cl 0.28544(15) 1.0162(3) 0.4349(2) 0.0384(7) Uani 1 1 d . U . . .
Cl2 Cl 0.38699(15) 1.0366(3) 0.40773(19) 0.0341(6) Uani 1 1 d . U . . .
C31 C 0.3019(5) 1.0285(10) 0.3625(5) 0.0198(18) Uani 1 1 d . U . . .
H31A H 0.282859 0.946207 0.326886 0.024 Uiso 1 1 calc R U . . .
H31B H 0.280128 1.112944 0.329564 0.024 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
Cu1 S1 2.263(13) . ?
Cu1 S3 2.269(14) . ?
Cu1 S2 2.270(12) . ?
Cu1 S4 2.284(11) . ?
S1 C10 1.86(2) . ?
S1 C1 1.87(2) . ?
S2 C3 1.723(17) . ?
S2 C2 1.859(18) . ?
S3 C5 1.80(2) . ?
S3 C6 1.852(17) . ?
S4 C8 1.812(18) . ?
S4 C7 1.88(2) . ?
C1 C2 1.538(14) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.519(14) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.543(13) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.542(14) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.528(14) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.537(15) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
Cu2 S13 2.244(10) . ?
Cu2 S12A 2.25(2) . ?
Cu2 S14A 2.26(2) . ?
Cu2 S14 2.262(13) . ?
Cu2 S11 2.263(9) . ?
Cu2 S11A 2.27(2) . ?
Cu2 S13A 2.27(2) . ?
Cu2 S12 2.280(13) . ?
S11 C11 1.851(18) . ?
S11 C20 1.875(19) . ?
S12 C13 1.727(18) . ?
S12 C12 1.839(18) . ?
S13 C15 1.794(19) . ?
S13 C16 1.845(17) . ?
S14 C18 1.819(18) . ?
S14 C17 1.87(2) . ?
C11 C12 1.533(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.541(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.536(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.512(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.532(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
S11A C11A 1.86(2) . ?
S11A C20A 1.87(2) . ?
S12A C13A 1.71(2) . ?
S12A C12A 1.85(2) . ?
S13A C15A 1.80(3) . ?
S13A C16A 1.85(2) . ?
S14A C18A 1.80(2) . ?
S14A C17A 1.87(2) . ?
C11A C12A 1.521(16) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.515(16) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C15A 1.529(17) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.529(17) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.522(16) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.533(17) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
P1 F6 1.585(7) . ?
P1 F1 1.587(7) . ?
P1 F5 1.597(6) . ?
P1 F2 1.605(6) . ?
P1 F4 1.616(7) . ?
P1 F3 1.617(7) . ?
Cl1 C31 1.788(10) . ?
Cl2 C31 1.740(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

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
S1 Cu1 S3 126.61(16) . . ?
S1 Cu1 S2 95.1(4) . . ?
S3 Cu1 S2 107.7(4) . . ?
S1 Cu1 S4 114.3(5) . . ?
S3 Cu1 S4 94.0(4) . . ?
S2 Cu1 S4 121.48(15) . . ?
C10 S1 C1 99.8(12) . . ?
C10 S1 Cu1 98.6(8) . . ?
C1 S1 Cu1 97.0(8) . . ?
C3 S2 C2 105.1(11) . . ?
C3 S2 Cu1 109.0(8) . . ?
C2 S2 Cu1 97.4(7) . . ?
C5 S3 C6 103.6(11) . . ?
C5 S3 Cu1 100.6(8) . . ?
C6 S3 Cu1 98.5(7) . . ?
C8 S4 C7 100.9(12) . . ?
C8 S4 Cu1 105.2(7) . . ?
C7 S4 Cu1 95.0(7) . . ?
C2 C1 S1 108.0(13) . . ?
C2 C1 H1A 110.1 . . ?
S1 C1 H1A 110.1 . . ?
C2 C1 H1AB 110.1 . . ?
S1 C1 H1AB 110.1 . . ?
H1A C1 H1AB 108.4 . . ?
C1 C2 S2 110.2(12) . . ?
C1 C2 H2A 109.6 . . ?
S2 C2 H2A 109.6 . . ?
C1 C2 H2AB 109.6 . . ?
S2 C2 H2AB 109.6 . . ?
H2A C2 H2AB 108.1 . . ?
C4 C3 S2 122.5(14) . . ?
C4 C3 H3A 106.7 . . ?
S2 C3 H3A 106.7 . . ?
C4 C3 H3AB 106.7 . . ?
S2 C3 H3AB 106.7 . . ?
H3A C3 H3AB 106.6 . . ?
C3 C4 C5 115.9(15) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4AB 108.3 . . ?
C5 C4 H4AB 108.3 . . ?
H4A C4 H4AB 107.4 . . ?
C4 C5 S3 108.3(13) . . ?
C4 C5 H5A 110.0 . . ?
S3 C5 H5A 110.0 . . ?
C4 C5 H5AB 110.0 . . ?
S3 C5 H5AB 110.0 . . ?
H5A C5 H5AB 108.4 . . ?
C7 C6 S3 110.0(11) . . ?
C7 C6 H6A 109.7 . . ?
S3 C6 H6A 109.7 . . ?
C7 C6 H6AB 109.7 . . ?
S3 C6 H6AB 109.7 . . ?
H6A C6 H6AB 108.2 . . ?
C6 C7 S4 105.8(11) . . ?
C6 C7 H7A 110.6 . . ?
S4 C7 H7A 110.6 . . ?
C6 C7 H7AB 110.6 . . ?
S4 C7 H7AB 110.6 . . ?
H7A C7 H7AB 108.7 . . ?
C9 C8 S4 115.2(14) . . ?
C9 C8 H8A 108.5 . . ?
S4 C8 H8A 108.5 . . ?
C9 C8 H8AB 108.5 . . ?
S4 C8 H8AB 108.5 . . ?
H8A C8 H8AB 107.5 . . ?
C8 C9 C10 113.3(18) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9AB 108.9 . . ?
C10 C9 H9AB 108.9 . . ?
H9A C9 H9AB 107.7 . . ?
C9 C10 S1 108.9(15) . . ?
C9 C10 H10A 109.9 . . ?
S1 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
S1 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
S12A Cu2 S14A 124.2(12) . . ?
S13 Cu2 S14 97.0(3) . . ?
S13 Cu2 S11 120.06(16) . . ?
S14 Cu2 S11 114.1(4) . . ?
S12A Cu2 S11A 94.3(9) . . ?
S14A Cu2 S11A 115.3(12) . . ?
S12A Cu2 S13A 108.4(13) . . ?
S14A Cu2 S13A 95.5(9) . . ?
S11A Cu2 S13A 121.3(12) . . ?
S13 Cu2 S12 108.3(5) . . ?
S14 Cu2 S12 124.39(14) . . ?
S11 Cu2 S12 94.8(3) . . ?
C11 S11 C20 100.0(10) . . ?
C11 S11 Cu2 97.2(6) . . ?
C20 S11 Cu2 96.8(7) . . ?
C13 S12 C12 104.5(12) . . ?
C13 S12 Cu2 109.3(8) . . ?
C12 S12 Cu2 96.8(7) . . ?
C15 S13 C16 106.2(10) . . ?
C15 S13 Cu2 101.2(8) . . ?
C16 S13 Cu2 97.1(6) . . ?
C18 S14 C17 101.0(11) . . ?
C18 S14 Cu2 105.4(8) . . ?
C17 S14 Cu2 94.8(7) . . ?
C12 C11 S11 110.6(12) . . ?
C12 C11 H11A 109.5 . . ?
S11 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
S11 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 S12 108.7(12) . . ?
C11 C12 H12A 110.0 . . ?
S12 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
S12 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 S12 119.9(14) . . ?
C14 C13 H13A 107.3 . . ?
S12 C13 H13A 107.3 . . ?
C14 C13 H13B 107.3 . . ?
S12 C13 H13B 107.3 . . ?
H13A C13 H13B 106.9 . . ?
C13 C14 C15 110.8(16) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 S13 112.0(14) . . ?
C14 C15 H15A 109.2 . . ?
S13 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
S13 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 S13 112.2(12) . . ?
C17 C16 H16A 109.2 . . ?
S13 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
S13 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 S14 109.2(13) . . ?
C16 C17 H17A 109.8 . . ?
S14 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
S14 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 S14 119.7(15) . . ?
C19 C18 H18A 107.4 . . ?
S14 C18 H18A 107.4 . . ?
C19 C18 H18B 107.4 . . ?
S14 C18 H18B 107.4 . . ?
H18A C18 H18B 106.9 . . ?
C18 C19 C20 117.2(17) . . ?
C18 C19 H19A 108.0 . . ?
C20 C19 H19A 108.0 . . ?
C18 C19 H19B 108.0 . . ?
C20 C19 H19B 108.0 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 S11 107.3(15) . . ?
C19 C20 H20A 110.2 . . ?
S11 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
S11 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C11A S11A C20A 101.0(19) . . ?
C11A S11A Cu2 95.6(14) . . ?
C20A S11A Cu2 98.3(14) . . ?
C13A S12A C12A 107(2) . . ?
C13A S12A Cu2 106.1(15) . . ?
C12A S12A Cu2 99.9(11) . . ?
C15A S13A C16A 104(2) . . ?
C15A S13A Cu2 99.5(16) . . ?
C16A S13A Cu2 97.2(13) . . ?
C18A S14A C17A 102(2) . . ?
C18A S14A Cu2 103.2(13) . . ?
C17A S14A Cu2 98.8(12) . . ?
C12A C11A S11A 113(2) . . ?
C12A C11A H11C 109.1 . . ?
S11A C11A H11C 109.1 . . ?
C12A C11A H11D 109.1 . . ?
S11A C11A H11D 109.1 . . ?
H11C C11A H11D 107.8 . . ?
C11A C12A S12A 117.2(19) . . ?
C11A C12A H12C 108.0 . . ?
S12A C12A H12C 108.0 . . ?
C11A C12A H12D 108.0 . . ?
S12A C12A H12D 108.0 . . ?
H12C C12A H12D 107.2 . . ?
C14A C13A S12A 124(2) . . ?
C14A C13A H13C 106.3 . . ?
S12A C13A H13C 106.2 . . ?
C14A C13A H13D 106.2 . . ?
S12A C13A H13D 106.2 . . ?
H13C C13A H13D 106.4 . . ?
C13A C14A C15A 117(3) . . ?
C13A C14A H14C 108.0 . . ?
C15A C14A H14C 108.0 . . ?
C13A C14A H14D 108.0 . . ?
C15A C14A H14D 108.0 . . ?
H14C C14A H14D 107.3 . . ?
C14A C15A S13A 113(2) . . ?
C14A C15A H15C 109.1 . . ?
S13A C15A H15C 109.1 . . ?
C14A C15A H15D 109.1 . . ?
S13A C15A H15D 109.1 . . ?
H15C C15A H15D 107.8 . . ?
C17A C16A S13A 111(2) . . ?
C17A C16A H16C 109.4 . . ?
S13A C16A H16C 109.4 . . ?
C17A C16A H16D 109.4 . . ?
S13A C16A H16D 109.4 . . ?
H16C C16A H16D 108.0 . . ?
C16A C17A S14A 112(2) . . ?
C16A C17A H17C 109.2 . . ?
S14A C17A H17C 109.2 . . ?
C16A C17A H17D 109.2 . . ?
S14A C17A H17D 109.2 . . ?
H17C C17A H17D 107.9 . . ?
C19A C18A S14A 116(2) . . ?
C19A C18A H18C 108.2 . . ?
S14A C18A H18C 108.2 . . ?
C19A C18A H18D 108.2 . . ?
S14A C18A H18D 108.2 . . ?
H18C C18A H18D 107.3 . . ?
C18A C19A C20A 114(3) . . ?
C18A C19A H19C 108.6 . . ?
C20A C19A H19C 108.6 . . ?
C18A C19A H19D 108.6 . . ?
C20A C19A H19D 108.6 . . ?
H19C C19A H19D 107.6 . . ?
C19A C20A S11A 109(2) . . ?
C19A C20A H20C 109.9 . . ?
S11A C20A H20C 109.9 . . ?
C19A C20A H20D 109.9 . . ?
S11A C20A H20D 109.9 . . ?
H20C C20A H20D 108.3 . . ?
F6 P1 F1 179.4(4) . . ?
F6 P1 F5 90.1(4) . . ?
F1 P1 F5 90.2(4) . . ?
F6 P1 F2 89.6(4) . . ?
F1 P1 F2 90.1(4) . . ?
F5 P1 F2 179.5(5) . . ?
F6 P1 F4 89.5(4) . . ?
F1 P1 F4 91.0(3) . . ?
F5 P1 F4 90.7(4) . . ?
F2 P1 F4 89.0(4) . . ?
F6 P1 F3 90.5(3) . . ?
F1 P1 F3 89.0(4) . . ?
F5 P1 F3 90.4(4) . . ?
F2 P1 F3 89.9(4) . . ?
F4 P1 F3 178.9(4) . . ?
Cl2 C31 Cl1 111.3(5) . . ?
Cl2 C31 H31A 109.4 . . ?
Cl1 C31 H31A 109.4 . . ?
Cl2 C31 H31B 109.4 . . ?
Cl1 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?

_refine_diff_density_max         2.088
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.193

####################################################################### 
# 
# 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_D20409
_database_code_depnum_ccdc_archive 'CCDC 2107322'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[FeII(14-S₄)(MeCN)2]FeI4'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H29 Fe2 I4 N3 S4'
_chemical_formula_weight         1010.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.5519(8)
_cell_length_b                   19.3693(10)
_cell_length_c                   22.7518(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5972.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9234
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.60

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_F_000             3792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.155
_exptl_absorpt_coefficient_mu    5.397
_shelx_estimated_absorpt_T_min   0.250
_shelx_estimated_absorpt_T_max   0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            122024
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_max         27.876
_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             7113
_reflns_number_gt                5959
_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       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+12.5081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7113
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_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
Fe1 Fe 0.62211(3) 0.49308(2) 0.36199(2) 0.01078(10) Uani 1 1 d . . . . .
S1 S 0.49885(6) 0.46138(4) 0.42266(3) 0.01229(16) Uani 1 1 d . . . . .
S2 S 0.58108(6) 0.40494(4) 0.30363(4) 0.01319(16) Uani 1 1 d . . . . .
S3 S 0.75303(6) 0.52497(4) 0.30762(4) 0.01601(17) Uani 1 1 d . . . . .
S4 S 0.52685(6) 0.55575(4) 0.30175(4) 0.01391(17) Uani 1 1 d . . . . .
C1 C 0.4363(2) 0.39219(17) 0.38363(15) 0.0155(7) Uani 1 1 d . . . . .
H1A H 0.398506 0.363429 0.411711 0.019 Uiso 1 1 calc R U . . .
H1AB H 0.389467 0.411811 0.354687 0.019 Uiso 1 1 calc R U . . .
C2 C 0.5126(3) 0.34845(17) 0.35244(15) 0.0171(7) Uani 1 1 d . . . . .
H2A H 0.479995 0.311360 0.329671 0.021 Uiso 1 1 calc R U . . .
H2AB H 0.557685 0.326904 0.381367 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6880(2) 0.35407(17) 0.28505(15) 0.0164(7) Uani 1 1 d . . . . .
H3A H 0.724186 0.341188 0.321230 0.020 Uiso 1 1 calc R U . . .
H3AB H 0.667396 0.311173 0.264835 0.020 Uiso 1 1 calc R U . . .
C4 C 0.7546(3) 0.39649(18) 0.24490(16) 0.0195(7) Uani 1 1 d . . . . .
H4A H 0.800101 0.364603 0.224370 0.023 Uiso 1 1 calc R U . . .
H4AB H 0.712954 0.418846 0.214632 0.023 Uiso 1 1 calc R U . . .
C5 C 0.8155(3) 0.45187(18) 0.27501(16) 0.0190(7) Uani 1 1 d . . . . .
H5A H 0.863058 0.470015 0.245806 0.023 Uiso 1 1 calc R U . . .
H5AB H 0.854541 0.429196 0.306325 0.023 Uiso 1 1 calc R U . . .
C6 C 0.6996(3) 0.57260(18) 0.24645(16) 0.0201(8) Uani 1 1 d . . . . .
H6A H 0.750062 0.602712 0.228219 0.024 Uiso 1 1 calc R U . . .
H6AB H 0.674874 0.540163 0.216220 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6154(3) 0.61583(18) 0.27026(16) 0.0186(7) Uani 1 1 d . . . . .
H7A H 0.584472 0.642915 0.238286 0.022 Uiso 1 1 calc R U . . .
H7AB H 0.639724 0.648176 0.300683 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4432(2) 0.60919(17) 0.34356(15) 0.0166(7) Uani 1 1 d . . . . .
H8A H 0.480504 0.636328 0.372989 0.020 Uiso 1 1 calc R U . . .
H8AB H 0.408809 0.641788 0.317041 0.020 Uiso 1 1 calc R U . . .
C9 C 0.3682(2) 0.56311(17) 0.37441(15) 0.0152(7) Uani 1 1 d . . . . .
H9A H 0.309880 0.591512 0.384580 0.018 Uiso 1 1 calc R U . . .
H9AB H 0.346107 0.527275 0.346313 0.018 Uiso 1 1 calc R U . . .
C10 C 0.4042(3) 0.52742(17) 0.42994(15) 0.0159(7) Uani 1 1 d . . . . .
H10A H 0.346313 0.506076 0.449311 0.019 Uiso 1 1 calc R U . . .
H10B H 0.429641 0.563408 0.456855 0.019 Uiso 1 1 calc R U . . .
N11 N 0.7117(2) 0.43895(14) 0.41110(12) 0.0131(6) Uani 1 1 d . . . . .
C11 C 0.7640(3) 0.41259(17) 0.44283(14) 0.0162(7) Uani 1 1 d . . . . .
C12 C 0.8324(3) 0.38036(19) 0.48393(16) 0.0231(8) Uani 1 1 d . . . . .
H12A H 0.796243 0.348588 0.509605 0.035 Uiso 1 1 calc R U . . .
H12B H 0.864266 0.416093 0.507809 0.035 Uiso 1 1 calc R U . . .
H12C H 0.882761 0.354726 0.462018 0.035 Uiso 1 1 calc R U . . .
N21 N 0.6496(2) 0.57418(14) 0.40970(13) 0.0154(6) Uani 1 1 d . . . . .
C21 C 0.6734(2) 0.62416(17) 0.43150(15) 0.0151(7) Uani 1 1 d . . . . .
C22 C 0.7057(3) 0.68982(18) 0.45589(18) 0.0238(8) Uani 1 1 d . . . . .
H22A H 0.680970 0.694443 0.496164 0.036 Uiso 1 1 calc R U . . .
H22B H 0.679986 0.727672 0.431767 0.036 Uiso 1 1 calc R U . . .
H22C H 0.777996 0.691559 0.456145 0.036 Uiso 1 1 calc R U . . .
I11 I 0.44115(2) 0.72319(2) 0.49415(2) 0.01875(6) Uani 1 1 d . . . . .
I12 I 0.22616(2) 0.73817(2) 0.36225(2) 0.01726(6) Uani 1 1 d . . . . .
I13 I 0.53964(2) 0.79668(2) 0.32905(2) 0.02000(6) Uani 1 1 d . . . . .
I14 I 0.35692(2) 0.93043(2) 0.43089(2) 0.02433(6) Uani 1 1 d . . . . .
Fe11 Fe 0.38852(4) 0.79921(2) 0.40176(2) 0.01502(10) Uani 1 1 d . . . . .
N31 N 0.6192(4) 0.1842(2) 0.3168(2) 0.0573(13) Uani 1 1 d . . . . .
C31 C 0.5780(3) 0.1525(2) 0.3505(2) 0.0340(10) Uani 1 1 d . . . . .
C32 C 0.5259(4) 0.1112(3) 0.3930(2) 0.0432(12) Uani 1 1 d . . . . .
H32A H 0.565345 0.107557 0.428969 0.065 Uiso 1 1 calc R U . . .
H32B H 0.514501 0.064966 0.376857 0.065 Uiso 1 1 calc R U . . .
H32C H 0.462415 0.132932 0.402098 0.065 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
Fe1 N21 1.945(3) . ?
Fe1 N11 1.955(3) . ?
Fe1 S2 2.2330(9) . ?
Fe1 S4 2.2401(9) . ?
Fe1 S3 2.2493(10) . ?
Fe1 S1 2.2523(9) . ?
S1 C1 1.818(3) . ?
S1 C10 1.819(3) . ?
S2 C3 1.803(3) . ?
S2 C2 1.814(3) . ?
S3 C5 1.809(3) . ?
S3 C6 1.820(4) . ?
S4 C8 1.806(3) . ?
S4 C7 1.819(3) . ?
C1 C2 1.514(5) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.524(5) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.517(5) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.515(5) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.524(5) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.521(5) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N11 C11 1.133(4) . ?
C11 C12 1.457(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N21 C21 1.135(4) . ?
C21 C22 1.455(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
I11 Fe11 2.6635(5) . ?
I12 Fe11 2.6546(5) . ?
I13 Fe11 2.6331(6) . ?
I14 Fe11 2.6613(5) . ?
N31 C31 1.130(6) . ?
C31 C32 1.440(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Fe1 N11 89.72(11) . . ?
N21 Fe1 S2 175.39(9) . . ?
N11 Fe1 S2 94.84(8) . . ?
N21 Fe1 S4 90.82(9) . . ?
N11 Fe1 S4 176.54(9) . . ?
S2 Fe1 S4 84.67(3) . . ?
N21 Fe1 S3 86.22(9) . . ?
N11 Fe1 S3 88.38(8) . . ?
S2 Fe1 S3 94.55(4) . . ?
S4 Fe1 S3 88.24(3) . . ?
N21 Fe1 S1 91.16(9) . . ?
N11 Fe1 S1 87.94(8) . . ?
S2 Fe1 S1 88.36(3) . . ?
S4 Fe1 S1 95.47(3) . . ?
S3 Fe1 S1 175.49(4) . . ?
C1 S1 C10 103.52(16) . . ?
C1 S1 Fe1 104.34(11) . . ?
C10 S1 Fe1 112.78(12) . . ?
C3 S2 C2 103.00(16) . . ?
C3 S2 Fe1 110.92(12) . . ?
C2 S2 Fe1 102.98(11) . . ?
C5 S3 C6 105.63(17) . . ?
C5 S3 Fe1 112.33(12) . . ?
C6 S3 Fe1 104.23(12) . . ?
C8 S4 C7 104.77(16) . . ?
C8 S4 Fe1 110.49(12) . . ?
C7 S4 Fe1 101.98(12) . . ?
C2 C1 S1 108.8(2) . . ?
C2 C1 H1A 109.9 . . ?
S1 C1 H1A 109.9 . . ?
C2 C1 H1AB 109.9 . . ?
S1 C1 H1AB 109.9 . . ?
H1A C1 H1AB 108.3 . . ?
C1 C2 S2 107.4(2) . . ?
C1 C2 H2A 110.2 . . ?
S2 C2 H2A 110.2 . . ?
C1 C2 H2AB 110.2 . . ?
S2 C2 H2AB 110.2 . . ?
H2A C2 H2AB 108.5 . . ?
C4 C3 S2 108.8(2) . . ?
C4 C3 H3A 109.9 . . ?
S2 C3 H3A 109.9 . . ?
C4 C3 H3AB 109.9 . . ?
S2 C3 H3AB 109.9 . . ?
H3A C3 H3AB 108.3 . . ?
C5 C4 C3 115.6(3) . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4AB 108.4 . . ?
C3 C4 H4AB 108.4 . . ?
H4A C4 H4AB 107.4 . . ?
C4 C5 S3 118.9(3) . . ?
C4 C5 H5A 107.6 . . ?
S3 C5 H5A 107.6 . . ?
C4 C5 H5AB 107.6 . . ?
S3 C5 H5AB 107.6 . . ?
H5A C5 H5AB 107.0 . . ?
C7 C6 S3 107.8(2) . . ?
C7 C6 H6A 110.1 . . ?
S3 C6 H6A 110.1 . . ?
C7 C6 H6AB 110.1 . . ?
S3 C6 H6AB 110.1 . . ?
H6A C6 H6AB 108.5 . . ?
C6 C7 S4 106.5(2) . . ?
C6 C7 H7A 110.4 . . ?
S4 C7 H7A 110.4 . . ?
C6 C7 H7AB 110.4 . . ?
S4 C7 H7AB 110.4 . . ?
H7A C7 H7AB 108.6 . . ?
C9 C8 S4 109.0(2) . . ?
C9 C8 H8A 109.9 . . ?
S4 C8 H8A 109.9 . . ?
C9 C8 H8AB 109.9 . . ?
S4 C8 H8AB 109.9 . . ?
H8A C8 H8AB 108.3 . . ?
C10 C9 C8 115.8(3) . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9AB 108.3 . . ?
C8 C9 H9AB 108.3 . . ?
H9A C9 H9AB 107.4 . . ?
C9 C10 S1 118.1(2) . . ?
C9 C10 H10A 107.8 . . ?
S1 C10 H10A 107.8 . . ?
C9 C10 H10B 107.8 . . ?
S1 C10 H10B 107.8 . . ?
H10A C10 H10B 107.1 . . ?
C11 N11 Fe1 173.8(3) . . ?
N11 C11 C12 178.6(4) . . ?
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 . . ?
C21 N21 Fe1 170.9(3) . . ?
N21 C21 C22 176.4(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
I13 Fe11 I12 115.06(2) . . ?
I13 Fe11 I14 107.415(18) . . ?
I12 Fe11 I14 112.103(19) . . ?
I13 Fe11 I11 106.097(18) . . ?
I12 Fe11 I11 104.065(18) . . ?
I14 Fe11 I11 111.996(19) . . ?
N31 C31 C32 179.2(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_D20321
_database_code_depnum_ccdc_archive 'CCDC 2107319'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_D20321              
;
PROBLEM: Check Calcd Resid. Dens.  0.26A   From C3A             2.77 eA-3  
RESPONSE: Disorder of the ligand. There might be a third and/or fourth 
          ligand position, but stable refinement was not possible.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[FeII(14-S₄)(MeCN)2][(FeI3)2(14-S₄)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H52 Fe3 I6 N4 S8'
_chemical_formula_weight         1630.16

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   17.8349(13)
_cell_length_b                   19.1835(12)
_cell_length_c                   15.1569(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.373(2)
_cell_angle_gamma                90
_cell_volume                     5083.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9068
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      29.60

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_F_000             3088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.203
_exptl_absorpt_coefficient_mu    4.842
_shelx_estimated_absorpt_T_min   0.225
_shelx_estimated_absorpt_T_max   0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4755
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            124242
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.576
_diffrn_reflns_theta_max         28.699
_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             13139
_reflns_number_gt                10253
_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       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+27.7739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13139
_refine_ls_number_parameters     495
_refine_ls_number_restraints     830
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.145
_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
I1 I 0.49522(2) 0.29924(2) 0.25016(2) 0.01635(7) Uani 1 1 d . . . . .
I2 I 1.07098(2) 0.15414(2) 0.65801(3) 0.03901(10) Uani 1 1 d . . . . .
I3 I 0.55417(2) 0.09785(2) 0.13670(2) 0.02885(8) Uani 1 1 d . . . . .
I4 I 0.41214(2) 0.09333(2) 0.34357(2) 0.02941(8) Uani 1 1 d . . . . .
I5 I 0.93910(2) 0.15013(2) 0.87105(2) 0.02730(8) Uani 1 1 d . . . . .
I6 I 1.00321(2) -0.05036(2) 0.74762(2) 0.01826(7) Uani 1 1 d . . . . .
Fe1 Fe 0.50921(4) 0.16374(3) 0.26857(5) 0.02083(14) Uani 1 1 d . . . . .
Fe2 Fe 0.97564(4) 0.08377(3) 0.73433(5) 0.02353(15) Uani 1 1 d . . . . .
S1 S 0.6153(2) 0.1598(2) 0.3996(2) 0.0181(5) Uani 0.716(4) 1 d D U P A 1
S2 S 0.72369(9) 0.14101(9) 0.72033(11) 0.0223(4) Uani 0.716(4) 1 d D U P A 1
S3 S 0.85234(16) 0.08076(19) 0.6234(2) 0.0183(5) Uani 0.716(4) 1 d D U P A 1
S4 S 0.78365(11) 0.10656(11) 0.34872(15) 0.0375(6) Uani 0.716(4) 1 d D U P A 1
C1 C 0.5809(4) 0.2063(5) 0.4913(4) 0.0218(15) Uani 0.716(4) 1 d D U P A 1
H1A H 0.568962 0.255099 0.472404 0.026 Uiso 0.716(4) 1 calc R U P A 1
H1AB H 0.532802 0.184169 0.500385 0.026 Uiso 0.716(4) 1 calc R U P A 1
C2 C 0.6373(4) 0.2065(4) 0.5796(4) 0.0171(13) Uani 0.716(4) 1 d D U P A 1
H2A H 0.615650 0.233210 0.624544 0.021 Uiso 0.716(4) 1 calc R U P A 1
H2AB H 0.684838 0.230072 0.571527 0.021 Uiso 0.716(4) 1 calc R U P A 1
C3 C 0.6563(4) 0.1335(4) 0.6146(5) 0.0235(14) Uani 0.716(4) 1 d D U P A 1
H3A H 0.679032 0.106350 0.570943 0.028 Uiso 0.716(4) 1 calc R U P A 1
H3AB H 0.609343 0.109362 0.623779 0.028 Uiso 0.716(4) 1 calc R U P A 1
C4 C 0.7560(5) 0.0516(4) 0.7396(5) 0.0261(10) Uani 0.716(4) 1 d D U P A 1
H4A H 0.795490 0.049805 0.795604 0.031 Uiso 0.716(4) 1 calc R U P A 1
H4AB H 0.712388 0.022600 0.749203 0.031 Uiso 0.716(4) 1 calc R U P A 1
C5 C 0.7880(5) 0.0209(4) 0.6662(5) 0.0261(10) Uani 0.716(4) 1 d D U P A 1
H5A H 0.745534 0.007802 0.616367 0.031 Uiso 0.716(4) 1 calc R U P A 1
H5AB H 0.816264 -0.022113 0.688071 0.031 Uiso 0.716(4) 1 calc R U P A 1
C6 C 0.8705(5) 0.0268(4) 0.5305(4) 0.0287(9) Uani 0.716(4) 1 d D U P A 1
H6A H 0.900594 -0.014659 0.555196 0.034 Uiso 0.716(4) 1 calc R U P A 1
H6AB H 0.821172 0.010276 0.494767 0.034 Uiso 0.716(4) 1 calc R U P A 1
C7 C 0.9143(4) 0.0668(4) 0.4685(4) 0.0287(9) Uani 0.716(4) 1 d D U P A 1
H7A H 0.917039 0.036585 0.416205 0.034 Uiso 0.716(4) 1 calc R U P A 1
H7AB H 0.967394 0.073924 0.501698 0.034 Uiso 0.716(4) 1 calc R U P A 1
C8 C 0.8822(5) 0.1385(5) 0.4321(5) 0.0287(9) Uani 0.716(4) 1 d D U P A 1
H8A H 0.916966 0.162614 0.398590 0.034 Uiso 0.716(4) 1 calc R U P A 1
H8AB H 0.871681 0.169111 0.480787 0.034 Uiso 0.716(4) 1 calc R U P A 1
C9 C 0.7363(4) 0.1872(4) 0.3197(5) 0.0328(11) Uani 0.716(4) 1 d D U P A 1
H9A H 0.774914 0.222161 0.310454 0.039 Uiso 0.716(4) 1 calc R U P A 1
H9AB H 0.700161 0.181367 0.261653 0.039 Uiso 0.716(4) 1 calc R U P A 1
C10 C 0.6935(4) 0.2154(4) 0.3866(5) 0.0328(11) Uani 0.716(4) 1 d D U P A 1
H10A H 0.673513 0.262244 0.367092 0.039 Uiso 0.716(4) 1 calc R U P A 1
H10B H 0.728839 0.220527 0.445479 0.039 Uiso 0.716(4) 1 calc R U P A 1
S1A S 0.6241(7) 0.1577(7) 0.3770(8) 0.053(3) Uani 0.284(4) 1 d D U P A 2
S2A S 0.8579(6) 0.1456(6) 0.4128(7) 0.095(3) Uani 0.284(4) 1 d D U P A 2
S3A S 0.8704(5) 0.0842(6) 0.6160(7) 0.0183(5) Uani 0.284(4) 1 d D U P A 2
S4A S 0.6290(5) 0.1035(4) 0.5869(5) 0.069(2) Uani 0.284(4) 1 d D U P A 2
C1A C 0.6899(11) 0.2291(9) 0.3646(13) 0.0328(11) Uani 0.284(4) 1 d D U P A 2
H1AA H 0.660593 0.272109 0.345058 0.039 Uiso 0.284(4) 1 calc R U P A 2
H1AC H 0.724497 0.238464 0.422932 0.039 Uiso 0.284(4) 1 calc R U P A 2
C2A C 0.7347(10) 0.2085(10) 0.2969(12) 0.0328(11) Uani 0.284(4) 1 d D U P A 2
H2AA H 0.775589 0.243622 0.298581 0.039 Uiso 0.284(4) 1 calc R U P A 2
H2AC H 0.700534 0.212261 0.237114 0.039 Uiso 0.284(4) 1 calc R U P A 2
C3A C 0.7725(9) 0.1365(9) 0.3020(10) 0.0328(11) Uani 0.284(4) 1 d D U P A 2
H3AA H 0.793311 0.126652 0.247361 0.039 Uiso 0.284(4) 1 calc R U P A 2
H3AC H 0.736039 0.099219 0.310013 0.039 Uiso 0.284(4) 1 calc R U P A 2
C4A C 0.8467(10) 0.0526(7) 0.4352(9) 0.0287(9) Uani 0.284(4) 1 d D U P A 2
H4AA H 0.792926 0.042238 0.438624 0.034 Uiso 0.284(4) 1 calc R U P A 2
H4AC H 0.860773 0.024038 0.386581 0.034 Uiso 0.284(4) 1 calc R U P A 2
C5A C 0.8977(10) 0.0371(9) 0.5217(9) 0.0287(9) Uani 0.284(4) 1 d D U P A 2
H5AA H 0.950760 0.049890 0.517878 0.034 Uiso 0.284(4) 1 calc R U P A 2
H5AC H 0.896649 -0.013626 0.533424 0.034 Uiso 0.284(4) 1 calc R U P A 2
C6A C 0.7952(11) 0.0270(10) 0.6450(14) 0.0261(10) Uani 0.284(4) 1 d D U P A 2
H6AA H 0.756492 0.017112 0.589987 0.031 Uiso 0.284(4) 1 calc R U P A 2
H6AC H 0.818297 -0.017821 0.668574 0.031 Uiso 0.284(4) 1 calc R U P A 2
C7A C 0.7554(10) 0.0613(11) 0.7165(12) 0.0261(10) Uani 0.284(4) 1 d D U P A 2
H7AA H 0.795412 0.074669 0.768867 0.031 Uiso 0.284(4) 1 calc R U P A 2
H7AC H 0.722606 0.025864 0.737507 0.031 Uiso 0.284(4) 1 calc R U P A 2
C8A C 0.7053(9) 0.1271(8) 0.6853(11) 0.0261(10) Uani 0.284(4) 1 d D U P A 2
H8AA H 0.737647 0.164727 0.668236 0.031 Uiso 0.284(4) 1 calc R U P A 2
H8AC H 0.681813 0.144234 0.735193 0.031 Uiso 0.284(4) 1 calc R U P A 2
C9A C 0.6210(17) 0.1984(8) 0.5542(12) 0.046(4) Uani 0.284(4) 1 d D U P A 2
H9AA H 0.593569 0.224224 0.594789 0.055 Uiso 0.284(4) 1 calc R U P A 2
H9AC H 0.672614 0.218926 0.559697 0.055 Uiso 0.284(4) 1 calc R U P A 2
C10A C 0.5802(14) 0.2039(13) 0.4637(11) 0.037(4) Uani 0.284(4) 1 d D U P A 2
H10C H 0.575192 0.253951 0.447587 0.044 Uiso 0.284(4) 1 calc R U P A 2
H10D H 0.528028 0.185308 0.460705 0.044 Uiso 0.284(4) 1 calc R U P A 2
Fe11 Fe 0.75242(3) 0.62440(3) 0.49739(4) 0.01131(11) Uani 1 1 d . . . . .
S11 S 0.81089(6) 0.58895(5) 0.38692(7) 0.01409(19) Uani 1 1 d . . . . .
S12 S 0.67141(6) 0.69031(5) 0.39860(7) 0.01453(19) Uani 1 1 d . . . . .
S13 S 0.69502(6) 0.65983(5) 0.60880(7) 0.01410(19) Uani 1 1 d . . . . .
S14 S 0.83303(6) 0.55906(5) 0.59688(7) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.8443(2) 0.6658(2) 0.3365(3) 0.0171(8) Uani 1 1 d . . . . .
H11A H 0.874679 0.695476 0.383976 0.021 Uiso 1 1 calc R U . . .
H11B H 0.877453 0.651871 0.294336 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7749(2) 0.7070(2) 0.2857(3) 0.0171(8) Uani 1 1 d . . . . .
H12A H 0.793342 0.740163 0.244668 0.020 Uiso 1 1 calc R U . . .
H12B H 0.740065 0.673837 0.247921 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7284(2) 0.7481(2) 0.3430(3) 0.0174(8) Uani 1 1 d . . . . .
H13A H 0.694227 0.781179 0.304151 0.021 Uiso 1 1 calc R U . . .
H13B H 0.763575 0.775400 0.388905 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6339(3) 0.7476(2) 0.4756(3) 0.0198(9) Uani 1 1 d . . . . .
H14A H 0.673916 0.780664 0.504556 0.024 Uiso 1 1 calc R U . . .
H14B H 0.589956 0.774687 0.442598 0.024 Uiso 1 1 calc R U . . .
C15 C 0.6088(2) 0.7018(2) 0.5463(3) 0.0205(9) Uani 1 1 d . . . . .
H15A H 0.571667 0.666273 0.517200 0.025 Uiso 1 1 calc R U . . .
H15B H 0.584272 0.730253 0.587120 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6609(2) 0.5831(2) 0.6580(3) 0.0191(9) Uani 1 1 d . . . . .
H16A H 0.627694 0.597105 0.700218 0.023 Uiso 1 1 calc R U . . .
H16B H 0.630171 0.554043 0.610131 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7294(3) 0.5406(2) 0.7087(3) 0.0198(9) Uani 1 1 d . . . . .
H17A H 0.764408 0.572899 0.747887 0.024 Uiso 1 1 calc R U . . .
H17B H 0.710125 0.506871 0.748444 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7758(3) 0.5003(2) 0.6503(3) 0.0199(9) Uani 1 1 d . . . . .
H18A H 0.740524 0.473837 0.603548 0.024 Uiso 1 1 calc R U . . .
H18B H 0.809737 0.466495 0.688253 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8731(3) 0.5023(2) 0.5209(3) 0.0182(8) Uani 1 1 d . . . . .
H19A H 0.917609 0.476377 0.554626 0.022 Uiso 1 1 calc R U . . .
H19B H 0.834210 0.468238 0.491869 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8974(2) 0.5487(2) 0.4504(3) 0.0180(8) Uani 1 1 d . . . . .
H20A H 0.922899 0.520767 0.409987 0.022 Uiso 1 1 calc R U . . .
H20B H 0.933476 0.584911 0.479605 0.022 Uiso 1 1 calc R U . . .
N11 N 0.6839(2) 0.54735(18) 0.4617(2) 0.0159(7) Uani 1 1 d . . . . .
C21 C 0.6464(3) 0.5020(2) 0.4312(3) 0.0202(9) Uani 1 1 d . . . . .
C22 C 0.6009(3) 0.4431(3) 0.3913(4) 0.0305(11) Uani 1 1 d . . . . .
H22A H 0.562989 0.458943 0.339323 0.046 Uiso 1 1 calc R U . . .
H22B H 0.574692 0.422203 0.435866 0.046 Uiso 1 1 calc R U . . .
H22C H 0.634395 0.408264 0.371659 0.046 Uiso 1 1 calc R U . . .
N12 N 0.82167(19) 0.70101(18) 0.5314(2) 0.0156(7) Uani 1 1 d . . . . .
C23 C 0.9096(3) 0.8037(3) 0.5966(4) 0.0308(11) Uani 1 1 d . . . . .
H23A H 0.945079 0.814618 0.556676 0.046 Uiso 1 1 calc R U . . .
H23B H 0.938725 0.791015 0.656207 0.046 Uiso 1 1 calc R U . . .
H23C H 0.877814 0.844551 0.601828 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8610(3) 0.7457(2) 0.5595(3) 0.0206(9) Uani 1 1 d . . . . .
N31 N 0.7269(4) 0.9044(3) 0.4589(4) 0.0564(15) Uani 1 1 d . U . . .
C31 C 0.5969(4) 0.9645(3) 0.4001(4) 0.0531(16) Uani 1 1 d . U . . .
H31A H 0.599196 0.990525 0.345061 0.080 Uiso 1 1 calc R U . . .
H31B H 0.585361 0.996661 0.445933 0.080 Uiso 1 1 calc R U . . .
H31C H 0.556675 0.929045 0.387033 0.080 Uiso 1 1 calc R U . . .
C32 C 0.6697(4) 0.9311(3) 0.4331(4) 0.0453(14) Uani 1 1 d . U . . .
N41 N 0.7657(4) 0.3488(3) 0.5285(5) 0.0589(15) Uani 1 1 d . U . . .
C41 C 0.8745(5) 0.2853(4) 0.6325(7) 0.089(3) Uani 1 1 d . U . . .
H41A H 0.915289 0.275497 0.599489 0.134 Uiso 1 1 calc R U . . .
H41B H 0.855087 0.241422 0.652341 0.134 Uiso 1 1 calc R U . . .
H41C H 0.894714 0.314271 0.685138 0.134 Uiso 1 1 calc R U . . .
C42 C 0.8141(5) 0.3213(3) 0.5755(5) 0.0498(15) Uani 1 1 d . 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
I1 Fe1 2.6210(7) . ?
I2 Fe2 2.6130(7) . ?
I3 Fe1 2.6205(7) . ?
I4 Fe1 2.6249(7) . ?
I5 Fe2 2.6216(8) . ?
I6 Fe2 2.6199(8) . ?
Fe1 S1A 2.363(13) . ?
Fe1 S1 2.460(4) . ?
Fe2 S3A 2.327(11) . ?
Fe2 S3 2.492(3) . ?
S1 C10 1.798(7) . ?
S1 C1 1.855(7) . ?
S2 C3 1.809(6) . ?
S2 C4 1.816(7) . ?
S3 C6 1.828(7) . ?
S3 C5 1.831(6) . ?
S4 C9 1.776(7) . ?
S4 C8 2.046(8) . ?
C1 C2 1.508(8) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.511(9) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.470(10) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.540(9) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.550(11) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.486(10) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S1A C1A 1.837(13) . ?
S1A C10A 1.880(13) . ?
S2A C4A 1.834(12) . ?
S2A C3A 2.040(12) . ?
S3A C5A 1.836(12) . ?
S3A C6A 1.852(12) . ?
S4A C8A 1.866(13) . ?
S4A C9A 1.886(14) . ?
C1A C2A 1.473(16) . ?
C1A H1AA 0.9900 . ?
C1A H1AC 0.9900 . ?
C2A C3A 1.533(17) . ?
C2A H2AA 0.9900 . ?
C2A H2AC 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AC 0.9900 . ?
C4A C5A 1.472(16) . ?
C4A H4AA 0.9900 . ?
C4A H4AC 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AC 0.9900 . ?
C6A C7A 1.554(16) . ?
C6A H6AA 0.9900 . ?
C6A H6AC 0.9900 . ?
C7A C8A 1.564(17) . ?
C7A H7AA 0.9900 . ?
C7A H7AC 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AC 0.9900 . ?
C9A C10A 1.424(17) . ?
C9A H9AA 0.9900 . ?
C9A H9AC 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
Fe11 N12 1.923(4) . ?
Fe11 N11 1.926(4) . ?
Fe11 S11 2.2455(11) . ?
Fe11 S13 2.2457(11) . ?
Fe11 S14 2.2487(11) . ?
Fe11 S12 2.2528(11) . ?
S11 C11 1.815(4) . ?
S11 C20 1.821(4) . ?
S12 C13 1.819(4) . ?
S12 C14 1.824(4) . ?
S13 C16 1.810(4) . ?
S13 C15 1.827(4) . ?
S14 C18 1.815(4) . ?
S14 C19 1.830(4) . ?
C11 C12 1.540(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.542(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N11 C21 1.139(6) . ?
C21 C22 1.452(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N12 C24 1.136(6) . ?
C23 C24 1.454(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N31 C32 1.139(9) . ?
C31 C32 1.447(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N41 C42 1.135(9) . ?
C41 C42 1.419(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
S1A Fe1 I3 98.8(3) . . ?
S1 Fe1 I3 107.39(7) . . ?
S1A Fe1 I1 100.0(3) . . ?
S1 Fe1 I1 99.12(10) . . ?
I3 Fe1 I1 115.74(3) . . ?
S1A Fe1 I4 103.2(3) . . ?
S1 Fe1 I4 95.88(8) . . ?
I3 Fe1 I4 114.16(3) . . ?
I1 Fe1 I4 119.95(3) . . ?
S3A Fe2 I2 98.8(2) . . ?
S3 Fe2 I2 106.14(7) . . ?
S3A Fe2 I6 100.0(3) . . ?
S3 Fe2 I6 99.00(9) . . ?
I2 Fe2 I6 114.38(3) . . ?
S3A Fe2 I5 108.6(2) . . ?
S3 Fe2 I5 102.76(7) . . ?
I2 Fe2 I5 112.58(3) . . ?
I6 Fe2 I5 119.23(3) . . ?
C10 S1 C1 100.1(4) . . ?
C10 S1 Fe1 112.5(3) . . ?
C1 S1 Fe1 105.9(3) . . ?
C3 S2 C4 101.7(4) . . ?
C6 S3 C5 97.8(4) . . ?
C6 S3 Fe2 105.4(3) . . ?
C5 S3 Fe2 107.9(3) . . ?
C9 S4 C8 101.5(4) . . ?
C2 C1 S1 113.9(5) . . ?
C2 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C2 C1 H1AB 108.8 . . ?
S1 C1 H1AB 108.8 . . ?
H1A C1 H1AB 107.7 . . ?
C1 C2 C3 111.9(6) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2AB 109.2 . . ?
C3 C2 H2AB 109.2 . . ?
H2A C2 H2AB 107.9 . . ?
C2 C3 S2 107.5(5) . . ?
C2 C3 H3A 110.2 . . ?
S2 C3 H3A 110.2 . . ?
C2 C3 H3AB 110.2 . . ?
S2 C3 H3AB 110.2 . . ?
H3A C3 H3AB 108.5 . . ?
C5 C4 S2 114.5(4) . . ?
C5 C4 H4A 108.6 . . ?
S2 C4 H4A 108.6 . . ?
C5 C4 H4AB 108.6 . . ?
S2 C4 H4AB 108.6 . . ?
H4A C4 H4AB 107.6 . . ?
C4 C5 S3 112.4(5) . . ?
C4 C5 H5A 109.1 . . ?
S3 C5 H5A 109.1 . . ?
C4 C5 H5AB 109.1 . . ?
S3 C5 H5AB 109.1 . . ?
H5A C5 H5AB 107.9 . . ?
C7 C6 S3 112.1(5) . . ?
C7 C6 H6A 109.2 . . ?
S3 C6 H6A 109.2 . . ?
C7 C6 H6AB 109.2 . . ?
S3 C6 H6AB 109.2 . . ?
H6A C6 H6AB 107.9 . . ?
C6 C7 C8 117.6(6) . . ?
C6 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
C6 C7 H7AB 107.9 . . ?
C8 C7 H7AB 107.9 . . ?
H7A C7 H7AB 107.2 . . ?
C7 C8 S4 99.6(5) . . ?
C7 C8 H8A 111.9 . . ?
S4 C8 H8A 111.9 . . ?
C7 C8 H8AB 111.9 . . ?
S4 C8 H8AB 111.9 . . ?
H8A C8 H8AB 109.6 . . ?
C10 C9 S4 115.5(5) . . ?
C10 C9 H9A 108.4 . . ?
S4 C9 H9A 108.4 . . ?
C10 C9 H9AB 108.4 . . ?
S4 C9 H9AB 108.4 . . ?
H9A C9 H9AB 107.5 . . ?
C9 C10 S1 111.9(6) . . ?
C9 C10 H10A 109.2 . . ?
S1 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
S1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C1A S1A C10A 94.7(10) . . ?
C1A S1A Fe1 112.1(9) . . ?
C10A S1A Fe1 92.3(8) . . ?
C4A S2A C3A 88.7(8) . . ?
C5A S3A C6A 102.1(9) . . ?
C5A S3A Fe2 107.5(7) . . ?
C6A S3A Fe2 109.1(9) . . ?
C8A S4A C9A 88.9(8) . . ?
C2A C1A S1A 108.4(12) . . ?
C2A C1A H1AA 110.0 . . ?
S1A C1A H1AA 110.0 . . ?
C2A C1A H1AC 110.0 . . ?
S1A C1A H1AC 110.0 . . ?
H1AA C1A H1AC 108.4 . . ?
C1A C2A C3A 120.1(13) . . ?
C1A C2A H2AA 107.3 . . ?
C3A C2A H2AA 107.3 . . ?
C1A C2A H2AC 107.3 . . ?
C3A C2A H2AC 107.3 . . ?
H2AA C2A H2AC 106.9 . . ?
C2A C3A S2A 102.3(11) . . ?
C2A C3A H3AA 111.3 . . ?
S2A C3A H3AA 111.3 . . ?
C2A C3A H3AC 111.3 . . ?
S2A C3A H3AC 111.3 . . ?
H3AA C3A H3AC 109.2 . . ?
C5A C4A S2A 106.9(11) . . ?
C5A C4A H4AA 110.3 . . ?
S2A C4A H4AA 110.3 . . ?
C5A C4A H4AC 110.3 . . ?
S2A C4A H4AC 110.3 . . ?
H4AA C4A H4AC 108.6 . . ?
C4A C5A S3A 112.4(11) . . ?
C4A C5A H5AA 109.1 . . ?
S3A C5A H5AA 109.1 . . ?
C4A C5A H5AC 109.1 . . ?
S3A C5A H5AC 109.1 . . ?
H5AA C5A H5AC 107.9 . . ?
C7A C6A S3A 111.5(11) . . ?
C7A C6A H6AA 109.3 . . ?
S3A C6A H6AA 109.3 . . ?
C7A C6A H6AC 109.3 . . ?
S3A C6A H6AC 109.3 . . ?
H6AA C6A H6AC 108.0 . . ?
C6A C7A C8A 116.3(12) . . ?
C6A C7A H7AA 108.2 . . ?
C8A C7A H7AA 108.2 . . ?
C6A C7A H7AC 108.2 . . ?
C8A C7A H7AC 108.2 . . ?
H7AA C7A H7AC 107.4 . . ?
C7A C8A S4A 109.2(11) . . ?
C7A C8A H8AA 109.8 . . ?
S4A C8A H8AA 109.8 . . ?
C7A C8A H8AC 109.8 . . ?
S4A C8A H8AC 109.8 . . ?
H8AA C8A H8AC 108.3 . . ?
C10A C9A S4A 108.8(14) . . ?
C10A C9A H9AA 109.9 . . ?
S4A C9A H9AA 109.9 . . ?
C10A C9A H9AC 109.9 . . ?
S4A C9A H9AC 109.9 . . ?
H9AA C9A H9AC 108.3 . . ?
C9A C10A S1A 115.8(15) . . ?
C9A C10A H10C 108.3 . . ?
S1A C10A H10C 108.3 . . ?
C9A C10A H10D 108.3 . . ?
S1A C10A H10D 108.3 . . ?
H10C C10A H10D 107.4 . . ?
N12 Fe11 N11 179.07(15) . . ?
N12 Fe11 S11 93.62(11) . . ?
N11 Fe11 S11 85.45(11) . . ?
N12 Fe11 S13 86.05(11) . . ?
N11 Fe11 S13 94.88(11) . . ?
S11 Fe11 S13 179.45(5) . . ?
N12 Fe11 S14 87.39(11) . . ?
N11 Fe11 S14 92.68(11) . . ?
S11 Fe11 S14 90.10(4) . . ?
S13 Fe11 S14 89.45(4) . . ?
N12 Fe11 S12 92.47(11) . . ?
N11 Fe11 S12 87.47(11) . . ?
S11 Fe11 S12 90.32(4) . . ?
S13 Fe11 S12 90.13(4) . . ?
S14 Fe11 S12 179.56(5) . . ?
C11 S11 C20 104.6(2) . . ?
C11 S11 Fe11 107.86(14) . . ?
C20 S11 Fe11 101.76(14) . . ?
C13 S12 C14 103.8(2) . . ?
C13 S12 Fe11 107.82(14) . . ?
C14 S12 Fe11 100.41(14) . . ?
C16 S13 C15 104.8(2) . . ?
C16 S13 Fe11 107.71(15) . . ?
C15 S13 Fe11 101.84(14) . . ?
C18 S14 C19 103.6(2) . . ?
C18 S14 Fe11 107.70(15) . . ?
C19 S14 Fe11 100.76(14) . . ?
C12 C11 S11 109.2(3) . . ?
C12 C11 H11A 109.8 . . ?
S11 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
S11 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C11 116.9(3) . . ?
C13 C12 H12A 108.1 . . ?
C11 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C11 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 S12 111.3(3) . . ?
C12 C13 H13A 109.4 . . ?
S12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
S12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 S12 107.4(3) . . ?
C15 C14 H14A 110.2 . . ?
S12 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
S12 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 C15 S13 106.6(3) . . ?
C14 C15 H15A 110.4 . . ?
S13 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
S13 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C17 C16 S13 109.7(3) . . ?
C17 C16 H16A 109.7 . . ?
S13 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
S13 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 116.3(4) . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 S14 111.1(3) . . ?
C17 C18 H18A 109.4 . . ?
S14 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
S14 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 S14 107.2(3) . . ?
C20 C19 H19A 110.3 . . ?
S14 C19 H19A 110.3 . . ?
C20 C19 H19B 110.3 . . ?
S14 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C19 C20 S11 106.9(3) . . ?
C19 C20 H20A 110.3 . . ?
S11 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
S11 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C21 N11 Fe11 171.8(4) . . ?
N11 C21 C22 177.9(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 N12 Fe11 173.4(4) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N12 C24 C23 178.3(5) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N31 C32 C31 179.6(7) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N41 C42 C41 178.4(8) . . ?

_refine_diff_density_max         2.898
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.176

####################################################################### 
# 
# 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_D21040
_database_code_depnum_ccdc_archive 'CCDC 2107327'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[CuI(14-S₄)]BPh4'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H40 B Cu S4'
_chemical_formula_weight         651.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   10.7164(11)
_cell_length_b                   10.7164(11)
_cell_length_c                   47.139(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4688.3(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9602
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.66

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             2052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.989
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6761
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            151798
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         27.868
_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             7451
_reflns_number_gt                6426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+2.7774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2927 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.006(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7451
_refine_ls_number_parameters     605
_refine_ls_number_restraints     1803
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.096
_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
Cu1 Cu 1.04139(7) 0.00003(8) 0.44967(2) 0.04484(18) Uani 1 1 d . . . . .
S1 S 0.8811(14) -0.0136(12) 0.48450(18) 0.053(2) Uani 0.484(4) 1 d D U P A 1
S2 S 1.0962(16) -0.1764(16) 0.4558(3) 0.053(3) Uani 0.484(4) 1 d D U P A 1
S3 S 1.2645(15) 0.1796(17) 0.4419(3) 0.041(3) Uani 0.484(4) 1 d D U P A 1
S4 S 0.8959(13) -0.0021(11) 0.41517(18) 0.0458(17) Uani 0.484(4) 1 d D U P A 1
C1 C 0.8455(15) -0.1662(15) 0.5020(3) 0.066(3) Uani 0.484(4) 1 d D U P A 1
H1A H 0.787738 -0.175983 0.519147 0.079 Uiso 0.484(4) 1 calc R U P A 1
H1B H 0.787141 -0.250373 0.489672 0.079 Uiso 0.484(4) 1 calc R U P A 1
C2 C 0.9786(14) -0.1666(13) 0.5106(2) 0.057(3) Uani 0.484(4) 1 d D U P A 1
H2A H 1.054753 -0.064496 0.512714 0.068 Uiso 0.484(4) 1 calc R U P A 1
H2B H 0.960476 -0.209610 0.529830 0.068 Uiso 0.484(4) 1 calc R U P A 1
C3 C 1.0412(18) -0.2370(19) 0.4939(3) 0.063(3) Uani 0.484(4) 1 d D U P A 1
H3A H 0.970790 -0.341592 0.493620 0.076 Uiso 0.484(4) 1 calc R U P A 1
H3B H 1.127559 -0.224222 0.504122 0.076 Uiso 0.484(4) 1 calc R U P A 1
C4 C 1.286(2) -0.055(2) 0.4593(3) 0.052(3) Uani 0.484(4) 1 d D U P A 1
H4A H 1.304111 -0.017690 0.479019 0.062 Uiso 0.484(4) 1 calc R U P A 1
H4B H 1.335445 -0.110892 0.456827 0.062 Uiso 0.484(4) 1 calc R U P A 1
C5 C 1.349(2) 0.064(2) 0.4409(5) 0.070(5) Uani 0.484(4) 1 d D U P A 1
H5A H 1.343468 0.028024 0.421248 0.084 Uiso 0.484(4) 1 calc R U P A 1
H5B H 1.452697 0.123459 0.445765 0.084 Uiso 0.484(4) 1 calc R U P A 1
C6 C 1.2843(19) 0.247(2) 0.4074(4) 0.073(5) Uani 0.484(4) 1 d D U P A 1
H6A H 1.310194 0.349048 0.408623 0.088 Uiso 0.484(4) 1 calc R U P A 1
H6B H 1.366542 0.243950 0.398475 0.088 Uiso 0.484(4) 1 calc R U P A 1
C7 C 1.1571(18) 0.171(3) 0.3880(4) 0.073(4) Uani 0.484(4) 1 d D U P A 1
H7A H 1.135740 0.070594 0.385718 0.088 Uiso 0.484(4) 1 calc R U P A 1
H7B H 1.185369 0.217816 0.369191 0.088 Uiso 0.484(4) 1 calc R U P A 1
C8 C 1.0134(15) 0.1668(14) 0.3971(3) 0.062(3) Uani 0.484(4) 1 d D U P A 1
H8A H 0.964184 0.175805 0.380147 0.074 Uiso 0.484(4) 1 calc R U P A 1
H8B H 1.035962 0.248655 0.409937 0.074 Uiso 0.484(4) 1 calc R U P A 1
C9 C 0.7844(18) 0.053(2) 0.4351(3) 0.055(3) Uani 0.484(4) 1 d D U P A 1
H9A H 0.843027 0.153977 0.441376 0.067 Uiso 0.484(4) 1 calc R U P A 1
H9B H 0.704646 0.043857 0.423093 0.067 Uiso 0.484(4) 1 calc R U P A 1
C10 C 0.724(2) -0.049(2) 0.4612(4) 0.061(3) Uani 0.484(4) 1 d D U P A 1
H10A H 0.672360 -0.151296 0.454957 0.073 Uiso 0.484(4) 1 calc R U P A 1
H10B H 0.655190 -0.030330 0.471786 0.073 Uiso 0.484(4) 1 calc R U P A 1
S1A S 0.9542(16) 0.0417(16) 0.4100(3) 0.087(4) Uani 0.261(4) 1 d D U P A 2
S2A S 0.909(2) -0.0362(18) 0.4880(4) 0.100(5) Uani 0.261(4) 1 d D U P A 2
S3A S 1.087(2) -0.193(2) 0.4614(4) 0.035(3) Uani 0.261(4) 1 d D U P A 2
S4A S 1.266(3) 0.183(2) 0.4406(5) 0.043(4) Uani 0.261(4) 1 d D U P A 2
C1A C 0.898(3) 0.150(2) 0.4270(5) 0.069(5) Uani 0.261(4) 1 d D U P A 2
H1AA H 0.977937 0.223692 0.438562 0.083 Uiso 0.261(4) 1 calc R U P A 2
H1AB H 0.870156 0.198949 0.412769 0.083 Uiso 0.261(4) 1 calc R U P A 2
C2A C 0.772(3) 0.056(4) 0.4456(6) 0.081(7) Uani 0.261(4) 1 d D U P A 2
H2AA H 0.760127 0.124994 0.457754 0.098 Uiso 0.261(4) 1 calc R U P A 2
H2AB H 0.688347 0.014017 0.432662 0.098 Uiso 0.261(4) 1 calc R U P A 2
C3A C 0.747(4) -0.061(4) 0.4646(9) 0.072(6) Uani 0.261(4) 1 d D U P A 2
H3AA H 0.714966 -0.148544 0.452943 0.086 Uiso 0.261(4) 1 calc R U P A 2
H3AB H 0.666949 -0.078519 0.477367 0.086 Uiso 0.261(4) 1 calc R U P A 2
C4A C 0.845(3) -0.228(3) 0.4893(6) 0.066(5) Uani 0.261(4) 1 d D U P A 2
H4AA H 0.774752 -0.273871 0.504949 0.079 Uiso 0.261(4) 1 calc R U P A 2
H4AB H 0.797463 -0.274597 0.471217 0.079 Uiso 0.261(4) 1 calc R U P A 2
C5A C 0.973(3) -0.241(3) 0.4941(6) 0.062(6) Uani 0.261(4) 1 d D U P A 2
H5AA H 0.942584 -0.340886 0.499732 0.074 Uiso 0.261(4) 1 calc R U P A 2
H5AB H 1.029931 -0.176124 0.509771 0.074 Uiso 0.261(4) 1 calc R U P A 2
C6A C 1.264(3) -0.084(4) 0.4726(5) 0.054(5) Uani 0.261(4) 1 d D U P A 2
H6AA H 1.266207 -0.010398 0.485692 0.065 Uiso 0.261(4) 1 calc R U P A 2
H6AB H 1.293099 -0.143733 0.483592 0.065 Uiso 0.261(4) 1 calc R U P A 2
C7A C 1.374(2) -0.007(3) 0.4495(5) 0.056(4) Uani 0.261(4) 1 d D U P A 2
H7AA H 1.387258 -0.080624 0.439318 0.067 Uiso 0.261(4) 1 calc R U P A 2
H7AB H 1.466774 0.058948 0.458804 0.067 Uiso 0.261(4) 1 calc R U P A 2
C8A C 1.346(3) 0.080(3) 0.4270(4) 0.043(4) Uani 0.261(4) 1 d D U P A 2
H8AA H 1.282036 0.013472 0.412207 0.051 Uiso 0.261(4) 1 calc R U P A 2
H8AB H 1.439011 0.147951 0.417774 0.051 Uiso 0.261(4) 1 calc R U P A 2
C9A C 1.238(3) 0.259(3) 0.4089(6) 0.050(5) Uani 0.261(4) 1 d D U P A 2
H9AA H 1.223617 0.339477 0.414729 0.059 Uiso 0.261(4) 1 calc R U P A 2
H9AB H 1.328482 0.301117 0.397747 0.059 Uiso 0.261(4) 1 calc R U P A 2
C10A C 1.118(3) 0.164(4) 0.3896(6) 0.070(6) Uani 0.261(4) 1 d D U P A 2
H10C H 1.146793 0.106647 0.377770 0.084 Uiso 0.261(4) 1 calc R U P A 2
H10D H 1.096255 0.224286 0.376804 0.084 Uiso 0.261(4) 1 calc R U P A 2
S1B S 0.903(2) 0.002(2) 0.4859(4) 0.057(4) Uani 0.254(4) 1 d D U P A 3
S2B S 1.078(2) -0.179(2) 0.4565(5) 0.024(2) Uani 0.254(4) 1 d D U P A 3
S3B S 1.287(3) 0.183(3) 0.4436(6) 0.059(5) Uani 0.254(4) 1 d D U P A 3
S4B S 0.897(3) 0.023(2) 0.4132(4) 0.047(4) Uani 0.254(4) 1 d D U P A 3
C1B C 0.791(3) -0.208(3) 0.4858(6) 0.066(5) Uani 0.254(4) 1 d D U P A 3
H1BA H 0.697040 -0.241903 0.495322 0.080 Uiso 0.254(4) 1 calc R U P A 3
H1BB H 0.773386 -0.245349 0.466170 0.080 Uiso 0.254(4) 1 calc R U P A 3
C2B C 0.883(3) -0.259(3) 0.5024(5) 0.071(5) Uani 0.254(4) 1 d D U P A 3
H2BA H 0.926625 -0.195831 0.519095 0.085 Uiso 0.254(4) 1 calc R U P A 3
H2BB H 0.818323 -0.357911 0.509631 0.085 Uiso 0.254(4) 1 calc R U P A 3
C3B C 0.994(4) -0.261(4) 0.4870(6) 0.063(3) Uani 0.254(4) 1 d D U P A 3
H3BA H 0.958194 -0.364695 0.483418 0.076 Uiso 0.254(4) 1 calc R U P A 3
H3BB H 1.073385 -0.231046 0.500889 0.076 Uiso 0.254(4) 1 calc R U P A 3
C4B C 1.273(5) -0.062(4) 0.4664(9) 0.052(3) Uani 0.254(4) 1 d D U P A 3
H4BA H 1.285016 -0.006924 0.483989 0.062 Uiso 0.254(4) 1 calc R U P A 3
H4BB H 1.322765 -0.118676 0.468445 0.062 Uiso 0.254(4) 1 calc R U P A 3
C5B C 1.333(3) 0.050(4) 0.4362(8) 0.046(6) Uani 0.254(4) 1 d D U P A 3
H5BA H 1.437851 0.093334 0.433570 0.055 Uiso 0.254(4) 1 calc R U P A 3
H5BB H 1.282886 -0.004720 0.418861 0.055 Uiso 0.254(4) 1 calc R U P A 3
C6B C 1.229(3) 0.193(3) 0.4017(5) 0.065(5) Uani 0.254(4) 1 d D U P A 3
H6BA H 1.317220 0.243847 0.389993 0.078 Uiso 0.254(4) 1 calc R U P A 3
H6BB H 1.170716 0.093857 0.394152 0.078 Uiso 0.254(4) 1 calc R U P A 3
C7B C 1.159(3) 0.256(3) 0.3998(6) 0.079(5) Uani 0.254(4) 1 d D U P A 3
H7BA H 1.141415 0.260478 0.379270 0.095 Uiso 0.254(4) 1 calc R U P A 3
H7BB H 1.225198 0.357039 0.405746 0.095 Uiso 0.254(4) 1 calc R U P A 3
C8B C 1.019(3) 0.214(2) 0.4140(5) 0.058(4) Uani 0.254(4) 1 d D U P A 3
H8BA H 0.973138 0.263638 0.404441 0.070 Uiso 0.254(4) 1 calc R U P A 3
H8BB H 1.037462 0.247241 0.433939 0.070 Uiso 0.254(4) 1 calc R U P A 3
C9B C 0.748(3) -0.013(3) 0.4354(6) 0.053(5) Uani 0.254(4) 1 d D U P A 3
H9BA H 0.701611 0.038267 0.427014 0.064 Uiso 0.254(4) 1 calc R U P A 3
H9BB H 0.677877 -0.117325 0.433718 0.064 Uiso 0.254(4) 1 calc R U P A 3
C10B C 0.764(3) 0.019(3) 0.4645(5) 0.059(5) Uani 0.254(4) 1 d D U P A 3
H10E H 0.669285 -0.043585 0.473575 0.070 Uiso 0.254(4) 1 calc R U P A 3
H10F H 0.784197 0.119581 0.466580 0.070 Uiso 0.254(4) 1 calc R U P A 3
C11 C 0.5107(5) 0.3789(4) 0.53066(8) 0.0304(8) Uani 1 1 d . . . . .
C12 C 0.5431(6) 0.5093(5) 0.54324(10) 0.0391(10) Uani 1 1 d . . . . .
H12 H 0.628458 0.558384 0.554265 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4565(6) 0.5707(5) 0.54040(11) 0.0456(11) Uani 1 1 d . . . . .
H13 H 0.482983 0.659710 0.549453 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3317(6) 0.5025(5) 0.52442(10) 0.0419(10) Uani 1 1 d . . . . .
H14 H 0.272377 0.544559 0.522293 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2943(5) 0.3720(5) 0.51155(9) 0.0349(9) Uani 1 1 d . . . . .
H15 H 0.209081 0.323922 0.500442 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3816(5) 0.3124(4) 0.51498(8) 0.0323(8) Uani 1 1 d . . . . .
H16 H 0.353143 0.222008 0.506328 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7150(5) 0.3486(4) 0.50419(9) 0.0315(8) Uani 1 1 d . . . . .
C22 C 0.8480(6) 0.3551(6) 0.50361(11) 0.0448(11) Uani 1 1 d . . . . .
H22 H 0.882487 0.334982 0.520585 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9331(6) 0.3897(7) 0.47923(13) 0.0539(13) Uani 1 1 d . . . . .
H23 H 1.023752 0.394060 0.479949 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8853(6) 0.4179(5) 0.45396(11) 0.0466(11) Uani 1 1 d . . . . .
H24 H 0.943007 0.442779 0.437342 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7529(6) 0.4091(6) 0.45341(11) 0.0458(11) Uani 1 1 d . . . . .
H25 H 0.717634 0.425894 0.436184 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6702(5) 0.3758(5) 0.47803(10) 0.0406(10) Uani 1 1 d . . . . .
H26 H 0.579483 0.371197 0.477087 0.049 Uiso 1 1 calc R U . . .
C31 C 0.7148(5) 0.3665(5) 0.56183(9) 0.0316(8) Uani 1 1 d . . . . .
C32 C 0.8479(6) 0.4929(5) 0.56240(11) 0.0447(11) Uani 1 1 d . . . . .
H32 H 0.883018 0.547116 0.545410 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9322(6) 0.5434(6) 0.58695(13) 0.0534(13) Uani 1 1 d . . . . .
H33 H 1.022197 0.630560 0.586341 0.064 Uiso 1 1 calc R U . . .
C34 C 0.8855(6) 0.4676(5) 0.61197(11) 0.0469(11) Uani 1 1 d . . . . .
H34 H 0.943826 0.500041 0.628515 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7528(6) 0.3442(5) 0.61261(10) 0.0448(10) Uani 1 1 d . . . . .
H35 H 0.717382 0.292635 0.629875 0.054 Uiso 1 1 calc R U . . .
C36 C 0.6699(6) 0.2944(5) 0.58791(10) 0.0411(10) Uani 1 1 d . . . . .
H36 H 0.579215 0.208082 0.588839 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5111(4) 0.1321(4) 0.53531(8) 0.0300(8) Uani 1 1 d . . . . .
C42 C 0.5438(6) 0.0343(5) 0.52294(10) 0.0396(10) Uani 1 1 d . . . . .
H42 H 0.629662 0.070672 0.512055 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4573(6) -0.1141(5) 0.52568(11) 0.0450(11) Uani 1 1 d . . . . .
H43 H 0.483631 -0.176682 0.516582 0.054 Uiso 1 1 calc R U . . .
C44 C 0.3321(6) -0.1706(5) 0.54179(10) 0.0423(10) Uani 1 1 d . . . . .
H44 H 0.273223 -0.271825 0.544137 0.051 Uiso 1 1 calc R U . . .
C45 C 0.2944(5) -0.0778(5) 0.55432(9) 0.0349(9) Uani 1 1 d . . . . .
H45 H 0.208423 -0.114885 0.565177 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3821(5) 0.0695(4) 0.55104(8) 0.0319(8) Uani 1 1 d . . . . .
H46 H 0.353928 0.131357 0.559816 0.038 Uiso 1 1 calc R U . . .
B11 B 0.6145(5) 0.3074(5) 0.53295(12) 0.0298(8) 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
Cu1 S2B 2.17(2) . ?
Cu1 S2A 2.211(16) . ?
Cu1 S3 2.226(15) . ?
Cu1 S1A 2.233(15) . ?
Cu1 S4 2.245(11) . ?
Cu1 S4A 2.26(3) . ?
Cu1 S2 2.260(17) . ?
Cu1 S1B 2.267(19) . ?
Cu1 S1 2.327(12) . ?
Cu1 S3B 2.38(3) . ?
Cu1 S4B 2.41(2) . ?
Cu1 S3A 2.42(2) . ?
S1 C1 1.696(16) . ?
S1 C10 1.885(18) . ?
S2 C4 1.79(2) . ?
S2 C3 1.90(2) . ?
S3 C6 1.75(2) . ?
S3 C5 1.87(3) . ?
S4 C8 1.818(16) . ?
S4 C9 1.830(19) . ?
C1 C2 1.485(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.47(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.40(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.50(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.58(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.56(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S1A C1A 1.74(2) . ?
S1A C10A 1.85(2) . ?
S2A C4A 1.81(3) . ?
S2A C3A 1.95(3) . ?
S3A C6A 1.73(3) . ?
S3A C5A 1.87(3) . ?
S4A C9A 1.80(3) . ?
S4A C8A 1.81(2) . ?
C1A C2A 1.50(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.45(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.46(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.51(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.54(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.49(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
S1B C10B 1.88(2) . ?
S1B C1B 1.95(4) . ?
S2B C3B 1.69(4) . ?
S2B C4B 1.88(5) . ?
S3B C5B 1.76(5) . ?
S3B C6B 2.09(4) . ?
S4B C9B 1.78(4) . ?
S4B C8B 1.80(3) . ?
C1B C2B 1.56(4) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.40(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.77(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.25(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.49(4) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.40(3) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10E 0.9900 . ?
C10B H10F 0.9900 . ?
C11 C12 1.392(6) . ?
C11 C16 1.408(6) . ?
C11 B11 1.640(7) . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.392(7) . ?
C21 C26 1.405(6) . ?
C21 B11 1.648(7) . ?
C22 C23 1.397(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.392(7) . ?
C31 C36 1.403(6) . ?
C31 B11 1.652(7) . ?
C32 C33 1.400(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.389(6) . ?
C41 C46 1.408(6) . ?
C41 B11 1.639(7) . ?
C42 C43 1.390(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(6) . ?
C45 H45 0.9500 . ?
C46 H46 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
S2A Cu1 S1A 115.0(6) . . ?
S3 Cu1 S4 109.3(5) . . ?
S2A Cu1 S4A 128.4(8) . . ?
S1A Cu1 S4A 92.3(7) . . ?
S3 Cu1 S2 97.4(6) . . ?
S4 Cu1 S2 123.6(5) . . ?
S2B Cu1 S1B 107.8(7) . . ?
S3 Cu1 S1 127.6(6) . . ?
S4 Cu1 S1 91.3(3) . . ?
S2 Cu1 S1 110.5(4) . . ?
S2B Cu1 S3B 97.5(9) . . ?
S1B Cu1 S3B 122.6(10) . . ?
S2B Cu1 S4B 127.4(8) . . ?
S1B Cu1 S4B 94.7(8) . . ?
S3B Cu1 S4B 109.3(8) . . ?
S2A Cu1 S3A 93.0(7) . . ?
S1A Cu1 S3A 130.3(6) . . ?
S4A Cu1 S3A 101.5(7) . . ?
C1 S1 C10 109.9(10) . . ?
C1 S1 Cu1 102.0(7) . . ?
C10 S1 Cu1 99.2(7) . . ?
C4 S2 C3 101.8(11) . . ?
C4 S2 Cu1 94.5(9) . . ?
C3 S2 Cu1 103.9(9) . . ?
C6 S3 C5 104.4(13) . . ?
C6 S3 Cu1 111.5(8) . . ?
C5 S3 Cu1 95.7(9) . . ?
C8 S4 C9 99.2(9) . . ?
C8 S4 Cu1 101.3(7) . . ?
C9 S4 Cu1 100.7(6) . . ?
C2 C1 S1 112.5(10) . . ?
C2 C1 H1A 109.1 . . ?
S1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
S1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 122.9(12) . . ?
C3 C2 H2A 106.6 . . ?
C1 C2 H2A 106.6 . . ?
C3 C2 H2B 106.6 . . ?
C1 C2 H2B 106.6 . . ?
H2A C2 H2B 106.6 . . ?
C2 C3 S2 118.4(12) . . ?
C2 C3 H3A 107.7 . . ?
S2 C3 H3A 107.7 . . ?
C2 C3 H3B 107.7 . . ?
S2 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
C5 C4 S2 117.5(16) . . ?
C5 C4 H4A 107.9 . . ?
S2 C4 H4A 107.9 . . ?
C5 C4 H4B 107.9 . . ?
S2 C4 H4B 107.9 . . ?
H4A C4 H4B 107.2 . . ?
C4 C5 S3 114.0(17) . . ?
C4 C5 H5A 108.8 . . ?
S3 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
S3 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 S3 117.0(14) . . ?
C7 C6 H6A 108.0 . . ?
S3 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
S3 C6 H6B 108.0 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 C8 117.6(17) . . ?
C6 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
C6 C7 H7B 107.9 . . ?
C8 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 S4 109.7(12) . . ?
C7 C8 H8A 109.7 . . ?
S4 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
S4 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 S4 106.9(12) . . ?
C10 C9 H9A 110.3 . . ?
S4 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
S4 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C9 C10 S1 107.5(12) . . ?
C9 C10 H10A 110.2 . . ?
S1 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
S1 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C1A S1A C10A 106.7(17) . . ?
C1A S1A Cu1 93.7(9) . . ?
C10A S1A Cu1 103.6(12) . . ?
C4A S2A C3A 93.4(15) . . ?
C4A S2A Cu1 94.1(10) . . ?
C3A S2A Cu1 90.5(14) . . ?
C6A S3A C5A 106.2(15) . . ?
C6A S3A Cu1 96.4(14) . . ?
C5A S3A Cu1 91.9(12) . . ?
C9A S4A C8A 102.6(15) . . ?
C9A S4A Cu1 101.7(14) . . ?
C8A S4A Cu1 99.5(12) . . ?
C2A C1A S1A 108.8(18) . . ?
C2A C1A H1AA 109.9 . . ?
S1A C1A H1AA 109.9 . . ?
C2A C1A H1AB 109.9 . . ?
S1A C1A H1AB 109.9 . . ?
H1AA C1A H1AB 108.3 . . ?
C3A C2A C1A 131(3) . . ?
C3A C2A H2AA 104.6 . . ?
C1A C2A H2AA 104.6 . . ?
C3A C2A H2AB 104.6 . . ?
C1A C2A H2AB 104.6 . . ?
H2AA C2A H2AB 105.7 . . ?
C2A C3A S2A 118(2) . . ?
C2A C3A H3AA 107.9 . . ?
S2A C3A H3AA 107.9 . . ?
C2A C3A H3AB 107.9 . . ?
S2A C3A H3AB 107.9 . . ?
H3AA C3A H3AB 107.2 . . ?
C5A C4A S2A 105.8(19) . . ?
C5A C4A H4AA 110.6 . . ?
S2A C4A H4AA 110.6 . . ?
C5A C4A H4AB 110.6 . . ?
S2A C4A H4AB 110.6 . . ?
H4AA C4A H4AB 108.7 . . ?
C4A C5A S3A 111.5(19) . . ?
C4A C5A H5AA 109.3 . . ?
S3A C5A H5AA 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
S3A C5A H5AB 109.3 . . ?
H5AA C5A H5AB 108.0 . . ?
C7A C6A S3A 116.0(18) . . ?
C7A C6A H6AA 108.3 . . ?
S3A C6A H6AA 108.3 . . ?
C7A C6A H6AB 108.3 . . ?
S3A C6A H6AB 108.3 . . ?
H6AA C6A H6AB 107.4 . . ?
C6A C7A C8A 119.4(17) . . ?
C6A C7A H7AA 107.5 . . ?
C8A C7A H7AA 107.5 . . ?
C6A C7A H7AB 107.5 . . ?
C8A C7A H7AB 107.5 . . ?
H7AA C7A H7AB 107.0 . . ?
C7A C8A S4A 114.8(16) . . ?
C7A C8A H8AA 108.6 . . ?
S4A C8A H8AA 108.6 . . ?
C7A C8A H8AB 108.6 . . ?
S4A C8A H8AB 108.6 . . ?
H8AA C8A H8AB 107.5 . . ?
C10A C9A S4A 119(2) . . ?
C10A C9A H9AA 107.6 . . ?
S4A C9A H9AA 107.6 . . ?
C10A C9A H9AB 107.6 . . ?
S4A C9A H9AB 107.6 . . ?
H9AA C9A H9AB 107.0 . . ?
C9A C10A S1A 110.9(19) . . ?
C9A C10A H10C 109.5 . . ?
S1A C10A H10C 109.5 . . ?
C9A C10A H10D 109.5 . . ?
S1A C10A H10D 109.5 . . ?
H10C C10A H10D 108.0 . . ?
C10B S1B C1B 92.7(15) . . ?
C10B S1B Cu1 98.7(11) . . ?
C1B S1B Cu1 90.9(12) . . ?
C3B S2B C4B 105(2) . . ?
C3B S2B Cu1 107.5(14) . . ?
C4B S2B Cu1 94.6(16) . . ?
C5B S3B C6B 94(2) . . ?
C5B S3B Cu1 89.9(17) . . ?
C6B S3B Cu1 85.6(12) . . ?
C9B S4B C8B 107.2(17) . . ?
C9B S4B Cu1 96.3(11) . . ?
C8B S4B Cu1 87.9(12) . . ?
C2B C1B S1B 106(2) . . ?
C2B C1B H1BA 110.6 . . ?
S1B C1B H1BA 110.6 . . ?
C2B C1B H1BB 110.6 . . ?
S1B C1B H1BB 110.6 . . ?
H1BA C1B H1BB 108.7 . . ?
C3B C2B C1B 116(2) . . ?
C3B C2B H2BA 108.3 . . ?
C1B C2B H2BA 108.3 . . ?
C3B C2B H2BB 108.3 . . ?
C1B C2B H2BB 108.3 . . ?
H2BA C2B H2BB 107.4 . . ?
C2B C3B S2B 132(3) . . ?
C2B C3B H3BA 104.2 . . ?
S2B C3B H3BA 104.2 . . ?
C2B C3B H3BB 104.2 . . ?
S2B C3B H3BB 104.2 . . ?
H3BA C3B H3BB 105.5 . . ?
C5B C4B S2B 99(2) . . ?
C5B C4B H4BA 112.0 . . ?
S2B C4B H4BA 112.0 . . ?
C5B C4B H4BB 112.0 . . ?
S2B C4B H4BB 112.0 . . ?
H4BA C4B H4BB 109.6 . . ?
S3B C5B C4B 104(3) . . ?
S3B C5B H5BA 111.0 . . ?
C4B C5B H5BA 111.0 . . ?
S3B C5B H5BB 111.0 . . ?
C4B C5B H5BB 111.0 . . ?
H5BA C5B H5BB 109.0 . . ?
C7B C6B S3B 112(2) . . ?
C7B C6B H6BA 109.2 . . ?
S3B C6B H6BA 109.2 . . ?
C7B C6B H6BB 109.2 . . ?
S3B C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?
C6B C7B C8B 126(2) . . ?
C6B C7B H7BA 105.7 . . ?
C8B C7B H7BA 105.7 . . ?
C6B C7B H7BB 105.7 . . ?
C8B C7B H7BB 105.7 . . ?
H7BA C7B H7BB 106.2 . . ?
C7B C8B S4B 113(2) . . ?
C7B C8B H8BA 109.1 . . ?
S4B C8B H8BA 109.1 . . ?
C7B C8B H8BB 109.1 . . ?
S4B C8B H8BB 109.1 . . ?
H8BA C8B H8BB 107.8 . . ?
C10B C9B S4B 122(2) . . ?
C10B C9B H9BA 106.7 . . ?
S4B C9B H9BA 106.7 . . ?
C10B C9B H9BB 106.7 . . ?
S4B C9B H9BB 106.7 . . ?
H9BA C9B H9BB 106.6 . . ?
C9B C10B S1B 120(2) . . ?
C9B C10B H10E 107.3 . . ?
S1B C10B H10E 107.3 . . ?
C9B C10B H10F 107.3 . . ?
S1B C10B H10F 107.3 . . ?
H10E C10B H10F 106.9 . . ?
C12 C11 C16 114.9(4) . . ?
C12 C11 B11 123.6(4) . . ?
C16 C11 B11 121.5(4) . . ?
C13 C12 C11 123.0(4) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 123.3(4) . . ?
C15 C16 H16 118.4 . . ?
C11 C16 H16 118.4 . . ?
C22 C21 C26 114.8(4) . . ?
C22 C21 B11 123.0(4) . . ?
C26 C21 B11 122.1(4) . . ?
C21 C22 C23 123.0(5) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 123.0(5) . . ?
C25 C26 H26 118.5 . . ?
C21 C26 H26 118.5 . . ?
C32 C31 C36 114.9(4) . . ?
C32 C31 B11 122.9(4) . . ?
C36 C31 B11 122.2(4) . . ?
C31 C32 C33 122.8(5) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 122.8(5) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
C42 C41 C46 114.8(4) . . ?
C42 C41 B11 123.7(4) . . ?
C46 C41 B11 121.5(4) . . ?
C41 C42 C43 123.3(4) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 123.2(4) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
C41 B11 C11 108.2(3) . . ?
C41 B11 C21 109.8(4) . . ?
C11 B11 C21 109.0(4) . . ?
C41 B11 C31 108.7(4) . . ?
C11 B11 C31 109.8(4) . . ?
C21 B11 C31 111.2(3) . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.056

