# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ja25e
_database_code_depnum_ccdc_archive 'CCDC 2219053'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Cl2 Fe O Sb2'
_chemical_formula_sum            'C34 H28 Cl2 Fe O Sb2'
_chemical_formula_weight         822.81

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.8290(3)
_cell_length_b                   29.3646(12)
_cell_length_c                   12.1854(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.7320(10)
_cell_angle_gamma                90
_cell_volume                     3040.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9696
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.437
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            36589
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6967
_reflns_number_gt                6710
_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       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.2300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6967
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_restrained_S_all      1.491
_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
Fe1 Fe 0.17861(7) 0.42917(2) 0.16383(5) 0.01611(13) Uani 1 1 d . . . . .
Sb1 Sb 0.55411(3) 0.39556(2) 0.15900(2) 0.01570(7) Uani 1 1 d . . . . .
Sb2 Sb 0.38014(4) 0.35594(2) 0.39235(3) 0.02200(8) Uani 1 1 d . . . . .
Cl1 Cl 0.61750(13) 0.43671(4) -0.00871(9) 0.0238(2) Uani 1 1 d . . . . .
Cl2 Cl 0.1859(2) 0.35071(6) 0.51394(14) 0.0514(4) Uani 1 1 d . . . . .
O1 O 0.5200(4) 0.36219(10) 0.2904(3) 0.0227(7) Uani 1 1 d . . . . .
C1 C 0.3162(5) 0.40264(15) 0.0724(4) 0.0180(8) Uani 1 1 d . . . . .
C2 C 0.2424(5) 0.44317(15) 0.0177(4) 0.0207(9) Uani 1 1 d . . . . .
H2 H 0.294105 0.469737 0.001799 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0766(5) 0.43614(16) -0.0084(4) 0.0234(9) Uani 1 1 d . . . . .
H3 H -0.001854 0.457513 -0.044559 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0483(5) 0.39186(17) 0.0287(4) 0.0243(9) Uani 1 1 d . . . . .
H4 H -0.052070 0.378500 0.021090 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1966(5) 0.37092(15) 0.0794(4) 0.0196(9) Uani 1 1 d . . . . .
H5 H 0.212810 0.341314 0.111900 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2480(5) 0.41436(15) 0.3312(4) 0.0196(9) Uani 1 1 d . . . . .
C7 C 0.3148(5) 0.45719(15) 0.3119(4) 0.0186(8) Uani 1 1 d . . . . .
H7 H 0.423784 0.464206 0.329508 0.022 Uiso 1 1 calc R U . . .
C8 C 0.1890(5) 0.48719(15) 0.2620(4) 0.0214(9) Uani 1 1 d . . . . .
H8 H 0.199169 0.517775 0.239563 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0454(5) 0.46359(16) 0.2513(4) 0.0219(9) Uani 1 1 d . . . . .
H9 H -0.057206 0.475684 0.220526 0.026 Uiso 1 1 calc R U . . .
C10 C 0.0814(5) 0.41887(15) 0.2943(4) 0.0210(9) Uani 1 1 d . . . . .
H10 H 0.007105 0.395894 0.297937 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6651(5) 0.45016(14) 0.2628(4) 0.0165(8) Uani 1 1 d . . . . .
C12 C 0.7427(5) 0.44115(17) 0.3769(4) 0.0230(9) Uani 1 1 d . . . . .
H12 H 0.752553 0.410781 0.404799 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8052(6) 0.47718(19) 0.4488(4) 0.0307(11) Uani 1 1 d . . . . .
H13 H 0.859390 0.471300 0.526158 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7893(6) 0.52151(19) 0.4090(5) 0.0343(12) Uani 1 1 d . . . . .
H14 H 0.831345 0.545943 0.459135 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7118(6) 0.53024(17) 0.2957(5) 0.0303(11) Uani 1 1 d . . . . .
H15 H 0.701153 0.560714 0.268529 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6495(5) 0.49465(15) 0.2217(4) 0.0211(9) Uani 1 1 d . . . . .
H16 H 0.597047 0.500644 0.144134 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6843(5) 0.34045(14) 0.1193(4) 0.0200(9) Uani 1 1 d . . . . .
C18 C 0.7970(6) 0.31890(17) 0.2059(5) 0.0302(11) Uani 1 1 d . . . . .
H18 H 0.810764 0.327335 0.283276 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8890(7) 0.28488(19) 0.1777(6) 0.0436(15) Uani 1 1 d . . . . .
H19 H 0.967071 0.270149 0.236047 0.052 Uiso 1 1 calc R U . . .
C20 C 0.8679(7) 0.27237(18) 0.0660(6) 0.0443(15) Uani 1 1 d . . . . .
H20 H 0.932414 0.249222 0.048001 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7550(7) 0.29283(18) -0.0201(5) 0.0366(13) Uani 1 1 d . . . . .
H21 H 0.739756 0.283480 -0.096930 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6635(6) 0.32724(16) 0.0065(4) 0.0267(10) Uani 1 1 d . . . . .
H22 H 0.586268 0.341895 -0.052612 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5704(6) 0.36156(15) 0.5396(4) 0.0240(10) Uani 1 1 d . . . . .
C24 C 0.5588(7) 0.38553(17) 0.6353(5) 0.0347(12) Uani 1 1 d . . . . .
H24 H 0.462475 0.399695 0.636448 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6895(9) 0.3886(2) 0.7294(5) 0.0463(16) Uani 1 1 d . . . . .
H25 H 0.681927 0.404819 0.795163 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8291(8) 0.3684(2) 0.7283(5) 0.0425(14) Uani 1 1 d . . . . .
H26 H 0.917691 0.371000 0.792840 0.051 Uiso 1 1 calc R U . . .
C27 C 0.8414(8) 0.34429(19) 0.6331(5) 0.0409(14) Uani 1 1 d . . . . .
H27 H 0.938198 0.330391 0.632114 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7112(6) 0.34063(17) 0.5393(4) 0.0307(11) Uani 1 1 d . . . . .
H28 H 0.718502 0.323696 0.474484 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3324(6) 0.28658(16) 0.3436(4) 0.0297(11) Uani 1 1 d . . . . .
C30 C 0.2516(7) 0.2582(2) 0.3998(5) 0.0405(14) Uani 1 1 d . . . . .
H30 H 0.208982 0.269936 0.457750 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2344(8) 0.2123(2) 0.3695(5) 0.0525(19) Uani 1 1 d . . . . .
H31 H 0.179442 0.192663 0.407418 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2950(9) 0.1951(2) 0.2865(5) 0.0536(19) Uani 1 1 d . . . . .
H32 H 0.280848 0.163816 0.266272 0.064 Uiso 1 1 calc R U . . .
C33 C 0.3765(8) 0.22299(18) 0.2323(5) 0.0440(15) Uani 1 1 d . . . . .
H33 H 0.419723 0.210857 0.175080 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3961(7) 0.26896(17) 0.2605(5) 0.0344(12) Uani 1 1 d . . . . .
H34 H 0.452933 0.288142 0.222930 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
Fe1 C6 2.011(4) . ?
Fe1 C1 2.015(4) . ?
Fe1 C10 2.024(4) . ?
Fe1 C5 2.024(4) . ?
Fe1 C2 2.050(4) . ?
Fe1 C7 2.050(4) . ?
Fe1 C4 2.051(4) . ?
Fe1 C9 2.054(4) . ?
Fe1 C3 2.057(4) . ?
Fe1 C8 2.069(4) . ?
Sb1 O1 1.969(3) . ?
Sb1 C1 2.090(4) . ?
Sb1 C11 2.112(4) . ?
Sb1 C17 2.116(4) . ?
Sb1 Cl1 2.5631(11) . ?
Sb2 O1 1.984(3) . ?
Sb2 C6 2.095(4) . ?
Sb2 C23 2.106(5) . ?
Sb2 C29 2.131(5) . ?
Sb2 Cl2 2.5567(14) . ?
C1 C5 1.428(6) . ?
C1 C2 1.432(6) . ?
C2 C3 1.426(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.424(6) . ?
C6 C7 1.435(6) . ?
C7 C8 1.419(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(6) . ?
C11 C12 1.398(6) . ?
C12 C13 1.389(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.391(7) . ?
C17 C22 1.392(6) . ?
C18 C19 1.389(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.387(7) . ?
C23 C24 1.389(6) . ?
C24 C25 1.393(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.386(8) . ?
C29 C30 1.391(7) . ?
C30 C31 1.397(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.363(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(7) . ?
C33 H33 0.9500 . ?
C34 H34 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
C6 Fe1 C1 114.42(17) . . ?
C6 Fe1 C10 41.31(17) . . ?
C1 Fe1 C10 145.54(18) . . ?
C6 Fe1 C5 106.75(18) . . ?
C1 Fe1 C5 41.40(17) . . ?
C10 Fe1 C5 112.42(18) . . ?
C6 Fe1 C2 147.59(18) . . ?
C1 Fe1 C2 41.24(17) . . ?
C10 Fe1 C2 170.91(18) . . ?
C5 Fe1 C2 69.52(18) . . ?
C6 Fe1 C7 41.37(17) . . ?
C1 Fe1 C7 110.15(17) . . ?
C10 Fe1 C7 68.96(17) . . ?
C5 Fe1 C7 132.71(18) . . ?
C2 Fe1 C7 116.78(18) . . ?
C6 Fe1 C4 130.44(19) . . ?
C1 Fe1 C4 68.94(17) . . ?
C10 Fe1 C4 106.59(19) . . ?
C5 Fe1 C4 40.98(18) . . ?
C2 Fe1 C4 68.68(19) . . ?
C7 Fe1 C4 171.26(19) . . ?
C6 Fe1 C9 68.94(18) . . ?
C1 Fe1 C9 173.27(18) . . ?
C10 Fe1 C9 40.68(18) . . ?
C5 Fe1 C9 144.50(18) . . ?
C2 Fe1 C9 133.06(18) . . ?
C7 Fe1 C9 68.14(17) . . ?
C4 Fe1 C9 113.80(18) . . ?
C6 Fe1 C3 169.91(19) . . ?
C1 Fe1 C3 68.72(17) . . ?
C10 Fe1 C3 130.89(18) . . ?
C5 Fe1 C3 68.82(19) . . ?
C2 Fe1 C3 40.64(17) . . ?
C7 Fe1 C3 148.01(18) . . ?
C4 Fe1 C3 40.47(19) . . ?
C9 Fe1 C3 109.04(19) . . ?
C6 Fe1 C8 68.81(18) . . ?
C1 Fe1 C8 134.36(18) . . ?
C10 Fe1 C8 68.34(18) . . ?
C5 Fe1 C8 172.80(18) . . ?
C2 Fe1 C8 110.93(18) . . ?
C7 Fe1 C8 40.29(17) . . ?
C4 Fe1 C8 146.20(19) . . ?
C9 Fe1 C8 40.28(17) . . ?
C3 Fe1 C8 116.50(19) . . ?
O1 Sb1 C1 96.08(15) . . ?
O1 Sb1 C11 92.25(15) . . ?
C1 Sb1 C11 117.82(16) . . ?
O1 Sb1 C17 91.01(15) . . ?
C1 Sb1 C17 119.64(17) . . ?
C11 Sb1 C17 121.68(16) . . ?
O1 Sb1 Cl1 176.08(10) . . ?
C1 Sb1 Cl1 87.55(12) . . ?
C11 Sb1 Cl1 87.35(12) . . ?
C17 Sb1 Cl1 85.90(13) . . ?
O1 Sb2 C6 94.73(15) . . ?
O1 Sb2 C23 92.18(16) . . ?
C6 Sb2 C23 118.53(17) . . ?
O1 Sb2 C29 91.36(17) . . ?
C6 Sb2 C29 129.38(18) . . ?
C23 Sb2 C29 111.36(18) . . ?
O1 Sb2 Cl2 176.22(10) . . ?
C6 Sb2 Cl2 81.90(12) . . ?
C23 Sb2 Cl2 90.94(13) . . ?
C29 Sb2 Cl2 89.48(16) . . ?
Sb1 O1 Sb2 144.47(17) . . ?
C5 C1 C2 108.6(4) . . ?
C5 C1 Fe1 69.7(2) . . ?
C2 C1 Fe1 70.7(2) . . ?
C5 C1 Sb1 124.3(3) . . ?
C2 C1 Sb1 125.9(3) . . ?
Fe1 C1 Sb1 115.7(2) . . ?
C3 C2 C1 107.1(4) . . ?
C3 C2 Fe1 70.0(3) . . ?
C1 C2 Fe1 68.1(2) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe1 C2 H2 127.0 . . ?
C4 C3 C2 108.7(4) . . ?
C4 C3 Fe1 69.5(3) . . ?
C2 C3 Fe1 69.4(2) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 127.0 . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 Fe1 70.0(3) . . ?
C5 C4 Fe1 68.5(2) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 127.2 . . ?
C4 C5 C1 107.5(4) . . ?
C4 C5 Fe1 70.5(3) . . ?
C1 C5 Fe1 68.9(2) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 125.8 . . ?
C10 C6 C7 107.6(4) . . ?
C10 C6 Fe1 69.8(3) . . ?
C7 C6 Fe1 70.8(2) . . ?
C10 C6 Sb2 128.1(3) . . ?
C7 C6 Sb2 124.2(3) . . ?
Fe1 C6 Sb2 121.7(2) . . ?
C8 C7 C6 107.8(4) . . ?
C8 C7 Fe1 70.6(3) . . ?
C6 C7 Fe1 67.9(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 127.0 . . ?
C7 C8 C9 108.2(4) . . ?
C7 C8 Fe1 69.1(2) . . ?
C9 C8 Fe1 69.3(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 127.2 . . ?
C10 C9 C8 108.2(4) . . ?
C10 C9 Fe1 68.5(2) . . ?
C8 C9 Fe1 70.4(2) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 126.7 . . ?
C9 C10 C6 108.2(4) . . ?
C9 C10 Fe1 70.8(2) . . ?
C6 C10 Fe1 68.9(2) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.0 . . ?
C16 C11 C12 120.6(4) . . ?
C16 C11 Sb1 120.8(3) . . ?
C12 C11 Sb1 118.3(3) . . ?
C13 C12 C11 119.1(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.2(4) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C22 119.9(4) . . ?
C18 C17 Sb1 119.7(3) . . ?
C22 C17 Sb1 120.3(3) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C17 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C28 C23 C24 119.8(5) . . ?
C28 C23 Sb2 118.1(3) . . ?
C24 C23 Sb2 122.1(4) . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.2(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C23 C28 C27 120.4(5) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C34 C29 C30 120.0(5) . . ?
C34 C29 Sb2 118.1(4) . . ?
C30 C29 Sb2 121.6(4) . . ?
C29 C30 C31 118.8(6) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 119.9(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.4(6) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 119.6(5) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_ja65
_database_code_depnum_ccdc_archive 'CCDC 2219054'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 F4 Fe Sb2, C H Cl3'
_chemical_formula_sum            'C35 H29 Cl3 F4 Fe Sb2'
_chemical_formula_weight         931.28

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   24.4241(11)
_cell_length_b                   8.5633(3)
_cell_length_c                   16.9344(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.9820(10)
_cell_angle_gamma                90
_cell_volume                     3404.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.278
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            36442
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3898
_reflns_number_gt                3771
_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       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+10.2334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3898
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0589
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Sb1 Sb 0.41914(2) 0.26117(2) 0.34165(2) 0.01768(6) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.000000 0.500000 0.01617(9) Uani 1 2 d S . P . .
F1 F 0.42416(6) 0.09455(15) 0.26311(7) 0.0241(3) Uani 1 1 d . . . . .
F2 F 0.41632(6) 0.42127(15) 0.42452(7) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.49473(9) 0.1808(2) 0.42009(12) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.51929(9) 0.2339(2) 0.50234(14) 0.0210(4) Uani 1 1 d . . . . .
H2 H 0.504619 0.313503 0.529854 0.025 Uiso 1 1 calc R U . . .
C3 C 0.56968(9) 0.1455(3) 0.53534(14) 0.0238(4) Uani 1 1 d . . . . .
H3 H 0.594656 0.155788 0.589089 0.029 Uiso 1 1 calc R U . . .
C4 C 0.57632(9) 0.0392(3) 0.47423(14) 0.0237(4) Uani 1 1 d . . . . .
H4 H 0.606615 -0.033421 0.480211 0.028 Uiso 1 1 calc R U . . .
C5 C 0.53003(9) 0.0595(2) 0.40254(13) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.523736 0.003169 0.352491 0.026 Uiso 1 1 calc R U . . .
C11 C 0.42004(9) 0.4346(2) 0.25449(12) 0.0192(4) Uani 1 1 d . . . . .
C12 C 0.42294(10) 0.5916(3) 0.27685(14) 0.0268(4) Uani 1 1 d . . . . .
H12 H 0.425038 0.620329 0.331786 0.032 Uiso 1 1 calc R U . . .
C13 C 0.42274(11) 0.7059(3) 0.21863(17) 0.0332(5) Uani 1 1 d . . . . .
H13 H 0.424689 0.813107 0.233566 0.040 Uiso 1 1 calc R U . . .
C14 C 0.41970(11) 0.6630(3) 0.13865(16) 0.0324(5) Uani 1 1 d . . . . .
H14 H 0.419306 0.741273 0.098765 0.039 Uiso 1 1 calc R U . . .
C15 C 0.41723(10) 0.5081(3) 0.11642(14) 0.0299(5) Uani 1 1 d . . . . .
H15 H 0.415432 0.479992 0.061485 0.036 Uiso 1 1 calc R U . . .
C16 C 0.41736(10) 0.3924(3) 0.17416(13) 0.0245(4) Uani 1 1 d . . . . .
H16 H 0.415636 0.285423 0.158863 0.029 Uiso 1 1 calc R U . . .
C17 C 0.33847(9) 0.1784(3) 0.34436(13) 0.0243(4) Uani 1 1 d . . . . .
C18 C 0.31434(11) 0.0514(4) 0.29668(18) 0.0441(7) Uani 1 1 d . . . . .
H18 H 0.334922 -0.002128 0.264852 0.053 Uiso 1 1 calc R U . . .
C19 C 0.25983(14) 0.0027(5) 0.2957(2) 0.0650(11) Uani 1 1 d . . . . .
H19 H 0.243388 -0.085165 0.263603 0.078 Uiso 1 1 calc R U . . .
C20 C 0.22955(12) 0.0812(5) 0.34086(19) 0.0519(8) Uani 1 1 d . . . . .
H20 H 0.191954 0.049065 0.338756 0.062 Uiso 1 1 calc R U . . .
C21 C 0.25353(12) 0.2054(4) 0.38877(17) 0.0410(6) Uani 1 1 d . . . . .
H21 H 0.232604 0.258373 0.420328 0.049 Uiso 1 1 calc R U . . .
C22 C 0.30836(12) 0.2549(3) 0.39166(16) 0.0322(5) Uani 1 1 d . . . . .
H22 H 0.325083 0.340238 0.425659 0.039 Uiso 1 1 calc R U . . .
C1S C 0.2626(3) -0.1943(13) 0.4946(7) 0.092(4) Uani 0.5 1 d . . P A -1
H1S H 0.257530 -0.102158 0.457009 0.110 Uiso 0.5 1 calc R U P A -1
Cl1S Cl 0.29958(11) -0.1333(3) 0.59034(17) 0.0824(6) Uani 0.5 1 d . . P A -1
Cl2S Cl 0.30223(13) -0.3401(3) 0.4568(2) 0.0934(8) Uani 0.5 1 d . . P A -1
Cl2D Cl 0.19628(12) -0.2678(7) 0.4888(3) 0.159(2) Uani 0.5 1 d . . P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F2 1.9766(12) . ?
Sb1 F1 1.9773(12) . ?
Sb1 C1 2.073(2) . ?
Sb1 C11 2.098(2) . ?
Sb1 C17 2.106(2) . ?
Fe1 C1 2.0370(19) 5_656 ?
Fe1 C1 2.0370(19) . ?
Fe1 C5 2.047(2) . ?
Fe1 C5 2.047(2) 5_656 ?
Fe1 C2 2.055(2) . ?
Fe1 C2 2.055(2) 5_656 ?
Fe1 C4 2.056(2) 5_656 ?
Fe1 C4 2.056(2) . ?
Fe1 C3 2.061(2) 5_656 ?
Fe1 C3 2.061(2) . ?
C1 C2 1.430(3) . ?
C1 C5 1.433(3) . ?
C2 C3 1.422(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C11 C16 1.392(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(4) . ?
C17 C22 1.391(3) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C1S Cl1S 1.706(13) . ?
C1S Cl2D 1.714(9) . ?
C1S Cl2S 1.803(12) . ?
C1S H1S 1.0000 . ?

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
F2 Sb1 F1 177.22(5) . . ?
F2 Sb1 C1 88.52(7) . . ?
F1 Sb1 C1 88.99(7) . . ?
F2 Sb1 C11 91.01(7) . . ?
F1 Sb1 C11 91.32(7) . . ?
C1 Sb1 C11 120.39(8) . . ?
F2 Sb1 C17 90.13(7) . . ?
F1 Sb1 C17 90.20(7) . . ?
C1 Sb1 C17 123.22(8) . . ?
C11 Sb1 C17 116.40(8) . . ?
C1 Fe1 C1 180.0 5_656 . ?
C1 Fe1 C5 138.92(8) 5_656 . ?
C1 Fe1 C5 41.08(8) . . ?
C1 Fe1 C5 41.08(8) 5_656 5_656 ?
C1 Fe1 C5 138.92(8) . 5_656 ?
C5 Fe1 C5 180.0 . 5_656 ?
C1 Fe1 C2 139.08(8) 5_656 . ?
C1 Fe1 C2 40.92(8) . . ?
C5 Fe1 C2 69.02(9) . . ?
C5 Fe1 C2 110.98(9) 5_656 . ?
C1 Fe1 C2 40.92(8) 5_656 5_656 ?
C1 Fe1 C2 139.08(8) . 5_656 ?
C5 Fe1 C2 110.98(9) . 5_656 ?
C5 Fe1 C2 69.02(9) 5_656 5_656 ?
C2 Fe1 C2 180.0 . 5_656 ?
C1 Fe1 C4 68.29(8) 5_656 5_656 ?
C1 Fe1 C4 111.71(8) . 5_656 ?
C5 Fe1 C4 139.39(8) . 5_656 ?
C5 Fe1 C4 40.61(8) 5_656 5_656 ?
C2 Fe1 C4 111.79(9) . 5_656 ?
C2 Fe1 C4 68.21(9) 5_656 5_656 ?
C1 Fe1 C4 111.71(8) 5_656 . ?
C1 Fe1 C4 68.29(8) . . ?
C5 Fe1 C4 40.61(8) . . ?
C5 Fe1 C4 139.39(8) 5_656 . ?
C2 Fe1 C4 68.21(9) . . ?
C2 Fe1 C4 111.79(9) 5_656 . ?
C4 Fe1 C4 180.0 5_656 . ?
C1 Fe1 C3 68.25(8) 5_656 5_656 ?
C1 Fe1 C3 111.75(8) . 5_656 ?
C5 Fe1 C3 111.53(9) . 5_656 ?
C5 Fe1 C3 68.47(9) 5_656 5_656 ?
C2 Fe1 C3 139.59(9) . 5_656 ?
C2 Fe1 C3 40.41(9) 5_656 5_656 ?
C4 Fe1 C3 40.39(9) 5_656 5_656 ?
C4 Fe1 C3 139.61(9) . 5_656 ?
C1 Fe1 C3 111.75(8) 5_656 . ?
C1 Fe1 C3 68.25(8) . . ?
C5 Fe1 C3 68.47(9) . . ?
C5 Fe1 C3 111.53(9) 5_656 . ?
C2 Fe1 C3 40.41(9) . . ?
C2 Fe1 C3 139.59(9) 5_656 . ?
C4 Fe1 C3 139.61(9) 5_656 . ?
C4 Fe1 C3 40.39(9) . . ?
C3 Fe1 C3 180.0 5_656 . ?
C2 C1 C5 108.50(18) . . ?
C2 C1 Fe1 70.22(11) . . ?
C5 C1 Fe1 69.81(11) . . ?
C2 C1 Sb1 125.41(15) . . ?
C5 C1 Sb1 126.05(15) . . ?
Fe1 C1 Sb1 124.08(10) . . ?
C3 C2 C1 107.42(19) . . ?
C3 C2 Fe1 70.00(12) . . ?
C1 C2 Fe1 68.86(11) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe1 C2 H2 126.4 . . ?
C4 C3 C2 108.35(19) . . ?
C4 C3 Fe1 69.62(12) . . ?
C2 C3 Fe1 69.59(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.5 . . ?
C3 C4 C5 108.64(19) . . ?
C3 C4 Fe1 69.99(12) . . ?
C5 C4 Fe1 69.35(12) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 107.08(18) . . ?
C4 C5 Fe1 70.04(12) . . ?
C1 C5 Fe1 69.10(11) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe1 C5 H5 126.0 . . ?
C16 C11 C12 120.1(2) . . ?
C16 C11 Sb1 119.80(16) . . ?
C12 C11 Sb1 120.09(15) . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C18 C17 C22 119.9(2) . . ?
C18 C17 Sb1 120.12(17) . . ?
C22 C17 Sb1 119.99(18) . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.5(3) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
Cl1S C1S Cl2D 114.4(6) . . ?
Cl1S C1S Cl2S 110.7(4) . . ?
Cl2D C1S Cl2S 108.5(7) . . ?
Cl1S C1S H1S 107.7 . . ?
Cl2D C1S H1S 107.7 . . ?
Cl2S C1S H1S 107.7 . . ?

_refine_diff_density_max         1.040
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_ja22
_database_code_depnum_ccdc_archive 'CCDC 2219055'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Cl4 Fe Sb2'
_chemical_formula_sum            'C34 H28 Cl4 Fe Sb2'
_chemical_formula_weight         877.71

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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                   9.2571(5)
_cell_length_b                   15.2508(9)
_cell_length_c                   23.3178(13)
_cell_angle_alpha                99.319(2)
_cell_angle_beta                 101.128(2)
_cell_angle_gamma                91.338(2)
_cell_volume                     3182.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.495
_shelx_estimated_absorpt_T_min   0.610
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            65654
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14547
_reflns_number_gt                13700
_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       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+3.2643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14547
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0435
_refine_ls_wR_factor_gt          0.0425
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Sb11 Sb 0.17538(2) 0.79811(2) 0.39068(2) 0.01681(3) Uani 1 1 d . . . . .
Sb12 Sb 0.83056(2) 0.69912(2) 0.59517(2) 0.01863(3) Uani 1 1 d . . . . .
Fe1 Fe 0.51241(3) 0.76009(2) 0.49124(2) 0.01596(5) Uani 1 1 d . . . . .
Cl11 Cl 0.30537(6) 0.91312(3) 0.35135(2) 0.02962(10) Uani 1 1 d . . . . .
Cl12 Cl 0.03891(5) 0.69156(3) 0.43084(2) 0.02614(10) Uani 1 1 d . . . . .
Cl13 Cl 0.94305(5) 0.83874(3) 0.58086(2) 0.02471(9) Uani 1 1 d . . . . .
Cl14 Cl 0.72491(6) 0.55415(3) 0.60595(3) 0.03457(12) Uani 1 1 d . . . . .
C101 C 0.3268(2) 0.82655(12) 0.47134(8) 0.0195(4) Uani 1 1 d . . . . .
C102 C 0.3235(2) 0.78699(14) 0.52294(9) 0.0250(4) Uani 1 1 d . . . . .
H102 H 0.251208 0.744534 0.527122 0.030 Uiso 1 1 calc R U . . .
C103 C 0.4485(2) 0.82319(15) 0.56644(9) 0.0286(5) Uani 1 1 d . . . . .
H103 H 0.474159 0.808989 0.605189 0.034 Uiso 1 1 calc R U . . .
C104 C 0.5287(2) 0.88381(13) 0.54292(9) 0.0280(4) Uani 1 1 d . . . . .
H104 H 0.616983 0.917146 0.563083 0.034 Uiso 1 1 calc R U . . .
C105 C 0.4546(2) 0.88634(12) 0.48390(9) 0.0237(4) Uani 1 1 d . . . . .
H105 H 0.484429 0.921347 0.457596 0.028 Uiso 1 1 calc R U . . .
C106 C 0.6897(2) 0.68612(12) 0.51169(9) 0.0198(4) Uani 1 1 d . . . . .
C107 C 0.7084(2) 0.73471(13) 0.46599(9) 0.0231(4) Uani 1 1 d . . . . .
H107 H 0.786066 0.777532 0.467859 0.028 Uiso 1 1 calc R U . . .
C108 C 0.5896(2) 0.70747(14) 0.41716(9) 0.0284(4) Uani 1 1 d . . . . .
H108 H 0.574293 0.728993 0.380560 0.034 Uiso 1 1 calc R U . . .
C109 C 0.4981(2) 0.64288(13) 0.43228(10) 0.0297(5) Uani 1 1 d . . . . .
H109 H 0.411187 0.613515 0.407479 0.036 Uiso 1 1 calc R U . . .
C110 C 0.5581(2) 0.62937(12) 0.49068(10) 0.0269(4) Uani 1 1 d . . . . .
H110 H 0.518297 0.589918 0.512016 0.032 Uiso 1 1 calc R U . . .
C111 C -0.0064(2) 0.87957(12) 0.38501(8) 0.0201(4) Uani 1 1 d . . . . .
C112 C -0.0648(2) 0.90916(14) 0.33267(9) 0.0279(4) Uani 1 1 d . . . . .
H112 H -0.024019 0.892615 0.298330 0.034 Uiso 1 1 calc R U . . .
C113 C -0.1834(3) 0.96328(15) 0.33104(10) 0.0350(5) Uani 1 1 d . . . . .
H113 H -0.224803 0.983419 0.295248 0.042 Uiso 1 1 calc R U . . .
C114 C -0.2418(2) 0.98805(15) 0.38108(11) 0.0359(5) Uani 1 1 d . . . . .
H114 H -0.324271 1.024181 0.379425 0.043 Uiso 1 1 calc R U . . .
C115 C -0.1806(2) 0.96037(14) 0.43348(11) 0.0310(5) Uani 1 1 d . . . . .
H115 H -0.219496 0.978673 0.468083 0.037 Uiso 1 1 calc R U . . .
C116 C -0.0622(2) 0.90577(13) 0.43580(9) 0.0245(4) Uani 1 1 d . . . . .
H116 H -0.019894 0.886614 0.471835 0.029 Uiso 1 1 calc R U . . .
C117 C 0.2061(2) 0.69824(13) 0.31897(8) 0.0237(4) Uani 1 1 d . . . . .
C118 C 0.1375(3) 0.61425(14) 0.31025(10) 0.0331(5) Uani 1 1 d . . . . .
H118 H 0.073714 0.600827 0.335454 0.040 Uiso 1 1 calc R U . . .
C119 C 0.1623(3) 0.54955(16) 0.26436(10) 0.0391(6) Uani 1 1 d . . . . .
H119 H 0.113931 0.492182 0.258055 0.047 Uiso 1 1 calc R U . . .
C120 C 0.2544(3) 0.56708(19) 0.22855(12) 0.0493(7) Uani 1 1 d . . . . .
H120 H 0.269195 0.522678 0.196930 0.059 Uiso 1 1 calc R U . . .
C121 C 0.3257(4) 0.6488(2) 0.23818(14) 0.0701(11) Uani 1 1 d . . . . .
H121 H 0.393042 0.660551 0.213978 0.084 Uiso 1 1 calc R U . . .
C122 C 0.3010(3) 0.7153(2) 0.28305(12) 0.0519(7) Uani 1 1 d . . . . .
H122 H 0.349808 0.772482 0.288849 0.062 Uiso 1 1 calc R U . . .
C123 C 1.0417(2) 0.64513(14) 0.60569(9) 0.0246(4) Uani 1 1 d . . . . .
C124 C 1.0576(3) 0.55928(16) 0.57857(11) 0.0363(5) Uani 1 1 d . . . . .
H124 H 0.974215 0.523660 0.555759 0.044 Uiso 1 1 calc R U . . .
C125 C 1.1972(3) 0.52571(19) 0.58507(13) 0.0465(6) Uani 1 1 d . . . . .
H125 H 1.209564 0.467342 0.565797 0.056 Uiso 1 1 calc R U . . .
C126 C 1.3172(3) 0.57651(19) 0.61923(12) 0.0445(6) Uani 1 1 d . . . . .
H126 H 1.412272 0.553271 0.623279 0.053 Uiso 1 1 calc R U . . .
C127 C 1.3001(2) 0.66152(18) 0.64778(11) 0.0397(6) Uani 1 1 d . . . . .
H127 H 1.382851 0.695613 0.672442 0.048 Uiso 1 1 calc R U . . .
C128 C 1.1619(2) 0.69705(15) 0.64042(9) 0.0292(4) Uani 1 1 d . . . . .
H128 H 1.150128 0.755975 0.658889 0.035 Uiso 1 1 calc R U . . .
C129 C 0.7595(2) 0.76425(14) 0.67235(9) 0.0228(4) Uani 1 1 d . . . . .
C130 C 0.7188(2) 0.71509(16) 0.71246(10) 0.0322(5) Uani 1 1 d . . . . .
H130 H 0.725515 0.652323 0.706543 0.039 Uiso 1 1 calc R U . . .
C131 C 0.6682(3) 0.7585(2) 0.76140(11) 0.0431(6) Uani 1 1 d . . . . .
H131 H 0.642069 0.725309 0.789360 0.052 Uiso 1 1 calc R U . . .
C132 C 0.6556(3) 0.84898(19) 0.76958(11) 0.0405(6) Uani 1 1 d . . . . .
H132 H 0.618572 0.877787 0.802587 0.049 Uiso 1 1 calc R U . . .
C133 C 0.6965(2) 0.89804(16) 0.73020(10) 0.0331(5) Uani 1 1 d . . . . .
H133 H 0.688261 0.960691 0.736165 0.040 Uiso 1 1 calc R U . . .
C134 C 0.7499(2) 0.85606(14) 0.68170(9) 0.0257(4) Uani 1 1 d . . . . .
H134 H 0.779927 0.890128 0.654913 0.031 Uiso 1 1 calc R U . . .
Sb21 Sb -0.28007(2) 0.39177(2) 0.12878(2) 0.02090(3) Uani 1 1 d . . . . .
Sb22 Sb -0.19278(2) -0.07534(2) 0.09228(2) 0.01818(3) Uani 1 1 d . . . . .
Fe2 Fe -0.14382(3) 0.16625(2) 0.12884(2) 0.01854(5) Uani 1 1 d . . . . .
Cl21 Cl -0.54378(6) 0.36737(4) 0.13405(3) 0.03214(11) Uani 1 1 d . . . . .
Cl22 Cl -0.02281(6) 0.41699(3) 0.12097(2) 0.02869(10) Uani 1 1 d . . . . .
Cl23 Cl -0.35998(6) -0.09278(3) -0.00580(2) 0.02666(10) Uani 1 1 d . . . . .
Cl24 Cl -0.02527(5) -0.04817(3) 0.19029(2) 0.02567(10) Uani 1 1 d . . . . .
C201 C -0.2332(2) 0.27716(13) 0.16517(8) 0.0222(4) Uani 1 1 d . . . . .
C202 C -0.0955(2) 0.26318(13) 0.20204(9) 0.0262(4) Uani 1 1 d . . . . .
H202 H -0.010466 0.302965 0.212731 0.031 Uiso 1 1 calc R U . . .
C203 C -0.1094(2) 0.17928(14) 0.21959(9) 0.0274(4) Uani 1 1 d . . . . .
H203 H -0.034932 0.152949 0.244268 0.033 Uiso 1 1 calc R U . . .
C204 C -0.2540(2) 0.14094(13) 0.19399(9) 0.0249(4) Uani 1 1 d . . . . .
H204 H -0.292191 0.084800 0.198783 0.030 Uiso 1 1 calc R U . . .
C205 C -0.3315(2) 0.20094(13) 0.16005(9) 0.0230(4) Uani 1 1 d . . . . .
H205 H -0.429940 0.192160 0.138103 0.028 Uiso 1 1 calc R U . . .
C206 C -0.1171(2) 0.04841(12) 0.07812(8) 0.0203(4) Uani 1 1 d . . . . .
C207 C -0.1982(2) 0.10512(13) 0.04171(8) 0.0221(4) Uani 1 1 d . . . . .
H207 H -0.294915 0.092645 0.018533 0.027 Uiso 1 1 calc R U . . .
C208 C -0.1072(2) 0.18344(13) 0.04667(9) 0.0250(4) Uani 1 1 d . . . . .
H208 H -0.132730 0.232535 0.027073 0.030 Uiso 1 1 calc R U . . .
C209 C 0.0282(2) 0.17604(14) 0.08578(10) 0.0273(4) Uani 1 1 d . . . . .
H209 H 0.108471 0.219309 0.096732 0.033 Uiso 1 1 calc R U . . .
C210 C 0.0235(2) 0.09312(13) 0.10579(9) 0.0243(4) Uani 1 1 d . . . . .
H210 H 0.099249 0.071214 0.132551 0.029 Uiso 1 1 calc R U . . .
C211 C -0.2640(3) 0.51329(14) 0.18863(9) 0.0291(4) Uani 1 1 d . . . . .
C212 C -0.1915(3) 0.58811(14) 0.17855(10) 0.0340(5) Uani 1 1 d . . . . .
H212 H -0.150763 0.585989 0.143987 0.041 Uiso 1 1 calc R U . . .
C213 C -0.1792(3) 0.66634(16) 0.21958(12) 0.0443(6) Uani 1 1 d . . . . .
H213 H -0.132502 0.718431 0.212305 0.053 Uiso 1 1 calc R U . . .
C214 C -0.2335(4) 0.66895(18) 0.27029(13) 0.0540(8) Uani 1 1 d . . . . .
H214 H -0.224461 0.722701 0.298073 0.065 Uiso 1 1 calc R U . . .
C215 C -0.3016(4) 0.5936(2) 0.28117(14) 0.0632(9) Uani 1 1 d . . . . .
H215 H -0.336406 0.595198 0.317057 0.076 Uiso 1 1 calc R U . . .
C216 C -0.3196(4) 0.51495(18) 0.23974(12) 0.0477(7) Uani 1 1 d . . . . .
H216 H -0.369219 0.463537 0.246549 0.057 Uiso 1 1 calc R U . . .
C217 C -0.3485(2) 0.38592(13) 0.03677(9) 0.0225(4) Uani 1 1 d . . . . .
C218 C -0.3159(2) 0.45754(14) 0.01113(10) 0.0281(4) Uani 1 1 d . . . . .
H218 H -0.258467 0.507939 0.034422 0.034 Uiso 1 1 calc R U . . .
C219 C -0.3680(3) 0.45491(16) -0.04918(10) 0.0339(5) Uani 1 1 d . . . . .
H219 H -0.347949 0.504300 -0.067129 0.041 Uiso 1 1 calc R U . . .
C220 C -0.4489(3) 0.38082(17) -0.08312(10) 0.0364(5) Uani 1 1 d . . . . .
H220 H -0.484445 0.379350 -0.124322 0.044 Uiso 1 1 calc R U . . .
C221 C -0.4779(3) 0.30949(17) -0.05746(11) 0.0417(6) Uani 1 1 d . . . . .
H221 H -0.531627 0.258098 -0.081182 0.050 Uiso 1 1 calc R U . . .
C222 C -0.4297(3) 0.31162(15) 0.00278(10) 0.0346(5) Uani 1 1 d . . . . .
H222 H -0.452151 0.262576 0.020626 0.041 Uiso 1 1 calc R U . . .
C223 C -0.1022(2) -0.20067(13) 0.06943(9) 0.0238(4) Uani 1 1 d . . . . .
C224 C -0.1717(3) -0.25959(14) 0.01958(10) 0.0302(4) Uani 1 1 d . . . . .
H224 H -0.256747 -0.243162 -0.005433 0.036 Uiso 1 1 calc R U . . .
C225 C -0.1167(3) -0.34253(15) 0.00629(11) 0.0362(5) Uani 1 1 d . . . . .
H225 H -0.164187 -0.382774 -0.028021 0.043 Uiso 1 1 calc R U . . .
C226 C 0.0050(3) -0.36691(16) 0.04211(13) 0.0411(6) Uani 1 1 d . . . . .
H226 H 0.041246 -0.424174 0.032828 0.049 Uiso 1 1 calc R U . . .
C227 C 0.0749(3) -0.30933(18) 0.09121(15) 0.0530(7) Uani 1 1 d . . . . .
H227 H 0.160123 -0.326469 0.115787 0.064 Uiso 1 1 calc R U . . .
C228 C 0.0218(3) -0.22544(16) 0.10543(12) 0.0424(6) Uani 1 1 d . . . . .
H228 H 0.070411 -0.185473 0.139673 0.051 Uiso 1 1 calc R U . . .
C229 C -0.3764(2) -0.08646(12) 0.13333(8) 0.0203(4) Uani 1 1 d . . . . .
C230 C -0.3598(2) -0.12772(14) 0.18309(9) 0.0253(4) Uani 1 1 d . . . . .
H230 H -0.266374 -0.147355 0.199291 0.030 Uiso 1 1 calc R U . . .
C231 C -0.4799(2) -0.14006(15) 0.20889(10) 0.0311(5) Uani 1 1 d . . . . .
H231 H -0.469075 -0.168520 0.242709 0.037 Uiso 1 1 calc R U . . .
C232 C -0.6155(2) -0.11104(16) 0.18554(11) 0.0351(5) Uani 1 1 d . . . . .
H232 H -0.697540 -0.119355 0.203429 0.042 Uiso 1 1 calc R U . . .
C233 C -0.6321(2) -0.06984(16) 0.13607(11) 0.0346(5) Uani 1 1 d . . . . .
H233 H -0.725670 -0.050357 0.119993 0.042 Uiso 1 1 calc R U . . .
C234 C -0.5124(2) -0.05691(14) 0.10993(10) 0.0274(4) Uani 1 1 d . . . . .
H234 H -0.523497 -0.028061 0.076281 0.033 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
Sb11 C101 2.0928(18) . ?
Sb11 C111 2.1113(18) . ?
Sb11 C117 2.1391(19) . ?
Sb11 Cl12 2.4427(5) . ?
Sb11 Cl11 2.4927(5) . ?
Sb12 C106 2.1003(19) . ?
Sb12 C123 2.1248(19) . ?
Sb12 C129 2.137(2) . ?
Sb12 Cl13 2.4475(5) . ?
Sb12 Cl14 2.4661(5) . ?
Fe1 C101 2.0300(18) . ?
Fe1 C105 2.0352(18) . ?
Fe1 C106 2.0379(18) . ?
Fe1 C107 2.0391(19) . ?
Fe1 C110 2.0461(19) . ?
Fe1 C108 2.048(2) . ?
Fe1 C102 2.0508(19) . ?
Fe1 C104 2.0530(19) . ?
Fe1 C109 2.0557(19) . ?
Fe1 C103 2.057(2) . ?
C101 C105 1.430(3) . ?
C101 C102 1.435(3) . ?
C102 C103 1.417(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.413(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.421(3) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.427(3) . ?
C106 C110 1.434(3) . ?
C107 C108 1.421(3) . ?
C107 H107 0.9500 . ?
C108 C109 1.414(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.418(3) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C112 1.386(3) . ?
C111 C116 1.386(3) . ?
C112 C113 1.388(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.381(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.380(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.390(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C122 1.373(3) . ?
C117 C118 1.383(3) . ?
C118 C119 1.391(3) . ?
C118 H118 0.9500 . ?
C119 C120 1.353(4) . ?
C119 H119 0.9500 . ?
C120 C121 1.361(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.391(4) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 C124 1.383(3) . ?
C123 C128 1.387(3) . ?
C124 C125 1.391(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.374(4) . ?
C125 H125 0.9500 . ?
C126 C127 1.386(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.392(3) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C130 1.388(3) . ?
C129 C134 1.389(3) . ?
C130 C131 1.392(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.372(4) . ?
C131 H131 0.9500 . ?
C132 C133 1.375(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.389(3) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
Sb21 C201 2.0827(19) . ?
Sb21 C217 2.1032(19) . ?
Sb21 C211 2.115(2) . ?
Sb21 Cl22 2.4494(5) . ?
Sb21 Cl21 2.4902(5) . ?
Sb22 C206 2.0956(19) . ?
Sb22 C229 2.1218(19) . ?
Sb22 C223 2.1351(19) . ?
Sb22 Cl24 2.4685(5) . ?
Sb22 Cl23 2.4728(5) . ?
Fe2 C201 2.0334(19) . ?
Fe2 C206 2.0335(19) . ?
Fe2 C210 2.0344(19) . ?
Fe2 C202 2.0387(19) . ?
Fe2 C203 2.054(2) . ?
Fe2 C207 2.0542(19) . ?
Fe2 C209 2.054(2) . ?
Fe2 C205 2.0577(19) . ?
Fe2 C208 2.065(2) . ?
Fe2 C204 2.066(2) . ?
C201 C205 1.434(3) . ?
C201 C202 1.435(3) . ?
C202 C203 1.415(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.425(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.423(3) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.433(3) . ?
C206 C210 1.437(3) . ?
C207 C208 1.421(3) . ?
C207 H207 0.9500 . ?
C208 C209 1.419(3) . ?
C208 H208 0.9500 . ?
C209 C210 1.420(3) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C211 C216 1.383(3) . ?
C211 C212 1.385(3) . ?
C212 C213 1.391(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.367(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.380(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.398(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 C218 1.381(3) . ?
C217 C222 1.384(3) . ?
C218 C219 1.390(3) . ?
C218 H218 0.9500 . ?
C219 C220 1.380(4) . ?
C219 H219 0.9500 . ?
C220 C221 1.369(4) . ?
C220 H220 0.9500 . ?
C221 C222 1.384(3) . ?
C221 H221 0.9500 . ?
C222 H222 0.9500 . ?
C223 C228 1.384(3) . ?
C223 C224 1.385(3) . ?
C224 C225 1.385(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.365(4) . ?
C225 H225 0.9500 . ?
C226 C227 1.365(4) . ?
C226 H226 0.9500 . ?
C227 C228 1.394(3) . ?
C227 H227 0.9500 . ?
C228 H228 0.9500 . ?
C229 C234 1.388(3) . ?
C229 C230 1.392(3) . ?
C230 C231 1.386(3) . ?
C230 H230 0.9500 . ?
C231 C232 1.381(3) . ?
C231 H231 0.9500 . ?
C232 C233 1.386(3) . ?
C232 H232 0.9500 . ?
C233 C234 1.388(3) . ?
C233 H233 0.9500 . ?
C234 H234 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
C101 Sb11 C111 114.25(7) . . ?
C101 Sb11 C117 122.87(7) . . ?
C111 Sb11 C117 122.84(7) . . ?
C101 Sb11 Cl12 90.16(6) . . ?
C111 Sb11 Cl12 89.95(5) . . ?
C117 Sb11 Cl12 91.67(6) . . ?
C101 Sb11 Cl11 90.06(6) . . ?
C111 Sb11 Cl11 87.12(5) . . ?
C117 Sb11 Cl11 90.83(6) . . ?
Cl12 Sb11 Cl11 176.873(17) . . ?
C106 Sb12 C123 121.54(7) . . ?
C106 Sb12 C129 119.91(7) . . ?
C123 Sb12 C129 118.52(7) . . ?
C106 Sb12 Cl13 91.03(5) . . ?
C123 Sb12 Cl13 89.22(6) . . ?
C129 Sb12 Cl13 91.46(6) . . ?
C106 Sb12 Cl14 88.24(5) . . ?
C123 Sb12 Cl14 88.63(6) . . ?
C129 Sb12 Cl14 91.48(6) . . ?
Cl13 Sb12 Cl14 176.946(19) . . ?
C101 Fe1 C105 41.20(8) . . ?
C101 Fe1 C106 176.06(8) . . ?
C105 Fe1 C106 142.64(8) . . ?
C101 Fe1 C107 141.95(8) . . ?
C105 Fe1 C107 111.64(9) . . ?
C106 Fe1 C107 40.96(8) . . ?
C101 Fe1 C110 135.16(8) . . ?
C105 Fe1 C110 174.47(8) . . ?
C106 Fe1 C110 41.12(7) . . ?
C107 Fe1 C110 68.99(8) . . ?
C101 Fe1 C108 112.27(8) . . ?
C105 Fe1 C108 108.37(9) . . ?
C106 Fe1 C108 68.45(8) . . ?
C107 Fe1 C108 40.69(8) . . ?
C110 Fe1 C108 68.30(9) . . ?
C101 Fe1 C102 41.18(8) . . ?
C105 Fe1 C102 69.19(9) . . ?
C106 Fe1 C102 136.11(8) . . ?
C107 Fe1 C102 175.82(8) . . ?
C110 Fe1 C102 110.62(9) . . ?
C108 Fe1 C102 143.35(8) . . ?
C101 Fe1 C104 68.56(8) . . ?
C105 Fe1 C104 40.68(8) . . ?
C106 Fe1 C104 113.91(8) . . ?
C107 Fe1 C104 109.46(9) . . ?
C110 Fe1 C104 144.74(9) . . ?
C108 Fe1 C104 134.53(10) . . ?
C102 Fe1 C104 68.31(9) . . ?
C101 Fe1 C109 109.48(8) . . ?
C105 Fe1 C109 134.25(8) . . ?
C106 Fe1 C109 68.38(8) . . ?
C107 Fe1 C109 68.36(8) . . ?
C110 Fe1 C109 40.43(9) . . ?
C108 Fe1 C109 40.32(9) . . ?
C102 Fe1 C109 114.23(9) . . ?
C104 Fe1 C109 174.04(10) . . ?
C101 Fe1 C103 68.29(8) . . ?
C105 Fe1 C103 68.27(9) . . ?
C106 Fe1 C103 111.38(8) . . ?
C107 Fe1 C103 135.74(8) . . ?
C110 Fe1 C103 115.39(9) . . ?
C108 Fe1 C103 174.58(9) . . ?
C102 Fe1 C103 40.35(8) . . ?
C104 Fe1 C103 40.21(9) . . ?
C109 Fe1 C103 145.02(10) . . ?
C105 C101 C102 108.11(17) . . ?
C105 C101 Fe1 69.60(10) . . ?
C102 C101 Fe1 70.19(10) . . ?
C105 C101 Sb11 125.90(14) . . ?
C102 C101 Sb11 125.95(14) . . ?
Fe1 C101 Sb11 124.13(9) . . ?
C103 C102 C101 107.11(19) . . ?
C103 C102 Fe1 70.07(11) . . ?
C101 C102 Fe1 68.63(11) . . ?
C103 C102 H102 126.4 . . ?
C101 C102 H102 126.4 . . ?
Fe1 C102 H102 126.4 . . ?
C104 C103 C102 109.02(18) . . ?
C104 C103 Fe1 69.73(11) . . ?
C102 C103 Fe1 69.58(11) . . ?
C104 C103 H103 125.5 . . ?
C102 C103 H103 125.5 . . ?
Fe1 C103 H103 126.8 . . ?
C103 C104 C105 108.26(18) . . ?
C103 C104 Fe1 70.05(11) . . ?
C105 C104 Fe1 68.99(11) . . ?
C103 C104 H104 125.9 . . ?
C105 C104 H104 125.9 . . ?
Fe1 C104 H104 126.7 . . ?
C104 C105 C101 107.51(18) . . ?
C104 C105 Fe1 70.33(11) . . ?
C101 C105 Fe1 69.21(10) . . ?
C104 C105 H105 126.2 . . ?
C101 C105 H105 126.2 . . ?
Fe1 C105 H105 125.8 . . ?
C107 C106 C110 107.92(17) . . ?
C107 C106 Fe1 69.56(10) . . ?
C110 C106 Fe1 69.74(10) . . ?
C107 C106 Sb12 125.08(14) . . ?
C110 C106 Sb12 126.99(15) . . ?
Fe1 C106 Sb12 125.33(9) . . ?
C108 C107 C106 107.61(18) . . ?
C108 C107 Fe1 69.98(11) . . ?
C106 C107 Fe1 69.47(11) . . ?
C108 C107 H107 126.2 . . ?
C106 C107 H107 126.2 . . ?
Fe1 C107 H107 125.9 . . ?
C109 C108 C107 108.45(19) . . ?
C109 C108 Fe1 70.14(12) . . ?
C107 C108 Fe1 69.33(11) . . ?
C109 C108 H108 125.8 . . ?
C107 C108 H108 125.8 . . ?
Fe1 C108 H108 126.3 . . ?
C108 C109 C110 108.48(18) . . ?
C108 C109 Fe1 69.53(11) . . ?
C110 C109 Fe1 69.42(11) . . ?
C108 C109 H109 125.8 . . ?
C110 C109 H109 125.8 . . ?
Fe1 C109 H109 126.9 . . ?
C109 C110 C106 107.53(19) . . ?
C109 C110 Fe1 70.15(11) . . ?
C106 C110 Fe1 69.13(10) . . ?
C109 C110 H110 126.2 . . ?
C106 C110 H110 126.2 . . ?
Fe1 C110 H110 126.1 . . ?
C112 C111 C116 120.73(18) . . ?
C112 C111 Sb11 121.06(15) . . ?
C116 C111 Sb11 118.16(14) . . ?
C111 C112 C113 119.2(2) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C114 C113 C112 120.5(2) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C115 C114 C113 120.1(2) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.2(2) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 119.3(2) . . ?
C111 C116 H116 120.3 . . ?
C115 C116 H116 120.3 . . ?
C122 C117 C118 119.1(2) . . ?
C122 C117 Sb11 120.19(17) . . ?
C118 C117 Sb11 120.57(16) . . ?
C117 C118 C119 119.6(2) . . ?
C117 C118 H118 120.2 . . ?
C119 C118 H118 120.2 . . ?
C120 C119 C118 121.0(2) . . ?
C120 C119 H119 119.5 . . ?
C118 C119 H119 119.5 . . ?
C119 C120 C121 119.5(2) . . ?
C119 C120 H120 120.2 . . ?
C121 C120 H120 120.2 . . ?
C120 C121 C122 120.7(3) . . ?
C120 C121 H121 119.6 . . ?
C122 C121 H121 119.6 . . ?
C117 C122 C121 119.9(3) . . ?
C117 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C124 C123 C128 121.00(19) . . ?
C124 C123 Sb12 120.07(15) . . ?
C128 C123 Sb12 118.92(15) . . ?
C123 C124 C125 119.2(2) . . ?
C123 C124 H124 120.4 . . ?
C125 C124 H124 120.4 . . ?
C126 C125 C124 120.3(2) . . ?
C126 C125 H125 119.8 . . ?
C124 C125 H125 119.8 . . ?
C125 C126 C127 120.2(2) . . ?
C125 C126 H126 119.9 . . ?
C127 C126 H126 119.9 . . ?
C126 C127 C128 120.1(2) . . ?
C126 C127 H127 119.9 . . ?
C128 C127 H127 119.9 . . ?
C123 C128 C127 119.0(2) . . ?
C123 C128 H128 120.5 . . ?
C127 C128 H128 120.5 . . ?
C130 C129 C134 119.7(2) . . ?
C130 C129 Sb12 120.38(16) . . ?
C134 C129 Sb12 119.89(15) . . ?
C129 C130 C131 119.4(2) . . ?
C129 C130 H130 120.3 . . ?
C131 C130 H130 120.3 . . ?
C132 C131 C130 120.5(2) . . ?
C132 C131 H131 119.7 . . ?
C130 C131 H131 119.7 . . ?
C131 C132 C133 120.2(2) . . ?
C131 C132 H132 119.9 . . ?
C133 C132 H132 119.9 . . ?
C132 C133 C134 120.0(2) . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 C129 120.0(2) . . ?
C133 C134 H134 120.0 . . ?
C129 C134 H134 120.0 . . ?
C201 Sb21 C217 121.31(7) . . ?
C201 Sb21 C211 117.06(8) . . ?
C217 Sb21 C211 121.58(8) . . ?
C201 Sb21 Cl22 92.01(6) . . ?
C217 Sb21 Cl22 90.53(6) . . ?
C211 Sb21 Cl22 89.56(6) . . ?
C201 Sb21 Cl21 89.18(6) . . ?
C217 Sb21 Cl21 88.00(6) . . ?
C211 Sb21 Cl21 90.79(7) . . ?
Cl22 Sb21 Cl21 178.447(18) . . ?
C206 Sb22 C229 120.99(7) . . ?
C206 Sb22 C223 126.53(7) . . ?
C229 Sb22 C223 112.48(7) . . ?
C206 Sb22 Cl24 88.31(5) . . ?
C229 Sb22 Cl24 90.38(5) . . ?
C223 Sb22 Cl24 91.26(6) . . ?
C206 Sb22 Cl23 88.49(5) . . ?
C229 Sb22 Cl23 90.17(5) . . ?
C223 Sb22 Cl23 91.68(6) . . ?
Cl24 Sb22 Cl23 176.556(17) . . ?
C201 Fe2 C206 162.80(8) . . ?
C201 Fe2 C210 154.84(8) . . ?
C206 Fe2 C210 41.38(8) . . ?
C201 Fe2 C202 41.26(8) . . ?
C206 Fe2 C202 154.89(8) . . ?
C210 Fe2 C202 117.91(8) . . ?
C201 Fe2 C203 68.43(8) . . ?
C206 Fe2 C203 120.87(8) . . ?
C210 Fe2 C203 104.75(8) . . ?
C202 Fe2 C203 40.46(8) . . ?
C201 Fe2 C207 125.71(8) . . ?
C206 Fe2 C207 41.05(7) . . ?
C210 Fe2 C207 69.26(8) . . ?
C202 Fe2 C207 160.97(8) . . ?
C203 Fe2 C207 158.28(8) . . ?
C201 Fe2 C209 120.84(8) . . ?
C206 Fe2 C209 68.56(8) . . ?
C210 Fe2 C209 40.63(8) . . ?
C202 Fe2 C209 104.89(9) . . ?
C203 Fe2 C209 121.48(9) . . ?
C207 Fe2 C209 68.30(8) . . ?
C201 Fe2 C205 41.05(8) . . ?
C206 Fe2 C205 125.60(8) . . ?
C210 Fe2 C205 160.92(8) . . ?
C202 Fe2 C205 69.19(8) . . ?
C203 Fe2 C205 68.40(8) . . ?
C207 Fe2 C205 110.15(8) . . ?
C209 Fe2 C205 158.16(8) . . ?
C201 Fe2 C208 108.63(8) . . ?
C206 Fe2 C208 68.29(8) . . ?
C210 Fe2 C208 68.40(8) . . ?
C202 Fe2 C208 123.21(8) . . ?
C203 Fe2 C208 158.51(9) . . ?
C207 Fe2 C208 40.37(8) . . ?
C209 Fe2 C208 40.30(8) . . ?
C205 Fe2 C208 124.32(8) . . ?
C201 Fe2 C204 68.24(8) . . ?
C206 Fe2 C204 108.50(8) . . ?
C210 Fe2 C204 123.13(8) . . ?
C202 Fe2 C204 68.36(9) . . ?
C203 Fe2 C204 40.48(9) . . ?
C207 Fe2 C204 124.28(8) . . ?
C209 Fe2 C204 158.68(8) . . ?
C205 Fe2 C204 40.36(7) . . ?
C208 Fe2 C204 160.04(8) . . ?
C205 C201 C202 108.32(17) . . ?
C205 C201 Fe2 70.39(11) . . ?
C202 C201 Fe2 69.57(11) . . ?
C205 C201 Sb21 126.93(14) . . ?
C202 C201 Sb21 124.71(15) . . ?
Fe2 C201 Sb21 127.46(10) . . ?
C203 C202 C201 107.49(18) . . ?
C203 C202 Fe2 70.35(11) . . ?
C201 C202 Fe2 69.17(11) . . ?
C203 C202 H202 126.3 . . ?
C201 C202 H202 126.3 . . ?
Fe2 C202 H202 125.8 . . ?
C202 C203 C204 108.52(17) . . ?
C202 C203 Fe2 69.18(11) . . ?
C204 C203 Fe2 70.20(11) . . ?
C202 C203 H203 125.7 . . ?
C204 C203 H203 125.7 . . ?
Fe2 C203 H203 126.5 . . ?
C205 C204 C203 108.47(18) . . ?
C205 C204 Fe2 69.51(11) . . ?
C203 C204 Fe2 69.32(12) . . ?
C205 C204 H204 125.8 . . ?
C203 C204 H204 125.8 . . ?
Fe2 C204 H204 127.0 . . ?
C204 C205 C201 107.19(18) . . ?
C204 C205 Fe2 70.12(11) . . ?
C201 C205 Fe2 68.57(11) . . ?
C204 C205 H205 126.4 . . ?
C201 C205 H205 126.4 . . ?
Fe2 C205 H205 126.5 . . ?
C207 C206 C210 108.07(17) . . ?
C207 C206 Fe2 70.25(11) . . ?
C210 C206 Fe2 69.34(11) . . ?
C207 C206 Sb22 126.30(14) . . ?
C210 C206 Sb22 125.56(14) . . ?
Fe2 C206 Sb22 123.76(9) . . ?
C208 C207 C206 107.41(17) . . ?
C208 C207 Fe2 70.22(11) . . ?
C206 C207 Fe2 68.70(11) . . ?
C208 C207 H207 126.3 . . ?
C206 C207 H207 126.3 . . ?
Fe2 C207 H207 126.3 . . ?
C209 C208 C207 108.57(17) . . ?
C209 C208 Fe2 69.44(12) . . ?
C207 C208 Fe2 69.41(11) . . ?
C209 C208 H208 125.7 . . ?
C207 C208 H208 125.7 . . ?
Fe2 C208 H208 127.0 . . ?
C208 C209 C210 108.55(18) . . ?
C208 C209 Fe2 70.26(12) . . ?
C210 C209 Fe2 68.93(11) . . ?
C208 C209 H209 125.7 . . ?
C210 C209 H209 125.7 . . ?
Fe2 C209 H209 126.7 . . ?
C209 C210 C206 107.39(17) . . ?
C209 C210 Fe2 70.44(11) . . ?
C206 C210 Fe2 69.28(11) . . ?
C209 C210 H210 126.3 . . ?
C206 C210 H210 126.3 . . ?
Fe2 C210 H210 125.6 . . ?
C216 C211 C212 120.8(2) . . ?
C216 C211 Sb21 118.52(17) . . ?
C212 C211 Sb21 120.60(17) . . ?
C211 C212 C213 119.3(2) . . ?
C211 C212 H212 120.4 . . ?
C213 C212 H212 120.4 . . ?
C214 C213 C212 120.6(3) . . ?
C214 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C213 C214 C215 120.1(2) . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C214 C215 C216 120.4(3) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C211 C216 C215 118.8(3) . . ?
C211 C216 H216 120.6 . . ?
C215 C216 H216 120.6 . . ?
C218 C217 C222 120.62(19) . . ?
C218 C217 Sb21 119.57(15) . . ?
C222 C217 Sb21 119.78(15) . . ?
C217 C218 C219 119.1(2) . . ?
C217 C218 H218 120.4 . . ?
C219 C218 H218 120.4 . . ?
C220 C219 C218 120.3(2) . . ?
C220 C219 H219 119.9 . . ?
C218 C219 H219 119.9 . . ?
C221 C220 C219 120.1(2) . . ?
C221 C220 H220 120.0 . . ?
C219 C220 H220 120.0 . . ?
C220 C221 C222 120.5(2) . . ?
C220 C221 H221 119.7 . . ?
C222 C221 H221 119.7 . . ?
C221 C222 C217 119.3(2) . . ?
C221 C222 H222 120.3 . . ?
C217 C222 H222 120.3 . . ?
C228 C223 C224 119.5(2) . . ?
C228 C223 Sb22 120.62(16) . . ?
C224 C223 Sb22 119.83(15) . . ?
C225 C224 C223 119.8(2) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C226 C225 C224 120.5(2) . . ?
C226 C225 H225 119.7 . . ?
C224 C225 H225 119.7 . . ?
C227 C226 C225 120.2(2) . . ?
C227 C226 H226 119.9 . . ?
C225 C226 H226 119.9 . . ?
C226 C227 C228 120.2(2) . . ?
C226 C227 H227 119.9 . . ?
C228 C227 H227 119.9 . . ?
C223 C228 C227 119.7(2) . . ?
C223 C228 H228 120.2 . . ?
C227 C228 H228 120.2 . . ?
C234 C229 C230 120.24(19) . . ?
C234 C229 Sb22 121.14(15) . . ?
C230 C229 Sb22 118.57(14) . . ?
C231 C230 C229 119.75(19) . . ?
C231 C230 H230 120.1 . . ?
C229 C230 H230 120.1 . . ?
C232 C231 C230 120.1(2) . . ?
C232 C231 H231 119.9 . . ?
C230 C231 H231 120.0 . . ?
C231 C232 C233 120.2(2) . . ?
C231 C232 H232 119.9 . . ?
C233 C232 H232 119.9 . . ?
C232 C233 C234 120.2(2) . . ?
C232 C233 H233 119.9 . . ?
C234 C233 H233 119.9 . . ?
C229 C234 C233 119.5(2) . . ?
C229 C234 H234 120.3 . . ?
C233 C234 H234 120.3 . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_ja104
_database_code_depnum_ccdc_archive 'CCDC 2219056'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 F2 Fe O Sb2'
_chemical_formula_sum            'C34 H28 F2 Fe O Sb2'
_chemical_formula_weight         789.91

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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.0562(3)
_cell_length_b                   28.0108(8)
_cell_length_c                   18.0496(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.0870(10)
_cell_angle_gamma                90
_cell_volume                     5856.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9569
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      30.03

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.360
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            123245
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         30.060
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17099
_reflns_number_gt                15994
_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       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+6.0907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17099
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0433
_refine_ls_wR_factor_gt          0.0423
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.004
_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
Sb11 Sb 0.08656(2) 0.13853(2) 0.56344(2) 0.01427(2) Uani 1 1 d . . . . .
Sb12 Sb 0.33934(2) 0.10446(2) 0.48923(2) 0.01288(2) Uani 1 1 d . . . . .
Fe1 Fe 0.32195(2) 0.06770(2) 0.67182(2) 0.01235(4) Uani 1 1 d . . . . .
O1 O 0.19469(9) 0.13484(4) 0.49855(7) 0.0167(2) Uani 1 1 d . . . . .
F21 F 0.46428(8) 0.34830(4) 0.59755(6) 0.0221(2) Uani 1 1 d . . . . .
F22 F 0.99151(8) 0.42835(4) 0.47416(6) 0.0199(2) Uani 1 1 d . . . . .
C101 C 0.14968(13) 0.07805(6) 0.62907(9) 0.0144(3) Uani 1 1 d . . . . .
C102 C 0.18219(13) 0.03404(6) 0.60034(9) 0.0140(3) Uani 1 1 d . . . . .
H102 H 0.171911 0.026148 0.547676 0.017 Uiso 1 1 calc R U . . .
C103 C 0.23261(14) 0.00428(6) 0.66476(9) 0.0168(3) Uani 1 1 d . . . . .
H103 H 0.261944 -0.027000 0.662493 0.020 Uiso 1 1 calc R U . . .
C104 C 0.23163(14) 0.02934(6) 0.73317(9) 0.0186(3) Uani 1 1 d . . . . .
H104 H 0.260634 0.017757 0.784374 0.022 Uiso 1 1 calc R U . . .
C105 C 0.17986(14) 0.07460(6) 0.71171(9) 0.0173(3) Uani 1 1 d . . . . .
H105 H 0.167338 0.098438 0.745950 0.021 Uiso 1 1 calc R U . . .
C106 C 0.41592(13) 0.09864(6) 0.60764(9) 0.0143(3) Uani 1 1 d . . . . .
C107 C 0.47381(13) 0.05663(6) 0.64500(9) 0.0173(3) Uani 1 1 d . . . . .
H107 H 0.493775 0.029360 0.620155 0.021 Uiso 1 1 calc R U . . .
C108 C 0.49585(14) 0.06329(6) 0.72606(9) 0.0191(3) Uani 1 1 d . . . . .
H108 H 0.533029 0.041061 0.764734 0.023 Uiso 1 1 calc R U . . .
C109 C 0.45280(14) 0.10881(6) 0.73928(9) 0.0186(3) Uani 1 1 d . . . . .
H109 H 0.456634 0.122258 0.788245 0.022 Uiso 1 1 calc R U . . .
C110 C 0.40283(13) 0.13085(6) 0.66637(9) 0.0162(3) Uani 1 1 d . . . . .
H110 H 0.367259 0.161391 0.658213 0.019 Uiso 1 1 calc R U . . .
C111 C 0.13601(14) 0.20930(6) 0.59893(10) 0.0193(3) Uani 1 1 d . . . . .
C112 C 0.08207(16) 0.23367(7) 0.64708(12) 0.0267(4) Uani 1 1 d . . . . .
H112 H 0.026188 0.218002 0.666619 0.032 Uiso 1 1 calc R U . . .
C113 C 0.11104(18) 0.28105(7) 0.66607(13) 0.0354(5) Uani 1 1 d . . . . .
H113 H 0.074463 0.297786 0.698601 0.042 Uiso 1 1 calc R U . . .
C114 C 0.19230(19) 0.30393(7) 0.63814(13) 0.0378(5) Uani 1 1 d . . . . .
H114 H 0.211218 0.336320 0.651409 0.045 Uiso 1 1 calc R U . . .
C115 C 0.24654(18) 0.27993(7) 0.59081(13) 0.0347(5) Uani 1 1 d . . . . .
H115 H 0.302973 0.295767 0.572021 0.042 Uiso 1 1 calc R U . . .
C116 C 0.21811(16) 0.23240(7) 0.57075(11) 0.0252(4) Uani 1 1 d . . . . .
H116 H 0.254708 0.215914 0.537980 0.030 Uiso 1 1 calc R U . . .
C117 C -0.05919(14) 0.13376(6) 0.46721(11) 0.0198(3) Uani 1 1 d . . . . .
C118 C -0.16217(15) 0.11404(7) 0.47364(12) 0.0275(4) Uani 1 1 d . . . . .
H118 H -0.166661 0.101346 0.521537 0.033 Uiso 1 1 calc R U . . .
C119 C -0.25850(16) 0.11297(7) 0.40974(14) 0.0349(5) Uani 1 1 d . . . . .
H119 H -0.328818 0.099599 0.414130 0.042 Uiso 1 1 calc R U . . .
C120 C -0.25228(18) 0.13113(8) 0.34061(16) 0.0432(6) Uani 1 1 d . . . . .
H120 H -0.318303 0.130205 0.297195 0.052 Uiso 1 1 calc R U . . .
C121 C -0.1502(2) 0.15086(9) 0.33352(15) 0.0491(7) Uani 1 1 d . . . . .
H121 H -0.146422 0.163545 0.285470 0.059 Uiso 1 1 calc R U . . .
C122 C -0.05334(17) 0.15202(8) 0.39700(13) 0.0343(5) Uani 1 1 d . . . . .
H122 H 0.016835 0.165328 0.392229 0.041 Uiso 1 1 calc R U . . .
C123 C 0.25199(13) 0.04452(6) 0.43017(9) 0.0146(3) Uani 1 1 d . . . . .
C124 C 0.13396(14) 0.04759(6) 0.39297(9) 0.0178(3) Uani 1 1 d . . . . .
H124 H 0.093673 0.076659 0.393660 0.021 Uiso 1 1 calc R U . . .
C125 C 0.07578(15) 0.00786(7) 0.35492(10) 0.0233(4) Uani 1 1 d . . . . .
H125 H -0.004297 0.009876 0.329176 0.028 Uiso 1 1 calc R U . . .
C126 C 0.13438(17) -0.03462(7) 0.35449(12) 0.0294(4) Uani 1 1 d . . . . .
H126 H 0.094495 -0.061686 0.328378 0.035 Uiso 1 1 calc R U . . .
C127 C 0.25128(17) -0.03768(7) 0.39217(12) 0.0276(4) Uani 1 1 d . . . . .
H127 H 0.290964 -0.066952 0.391902 0.033 Uiso 1 1 calc R U . . .
C128 C 0.31080(15) 0.00167(6) 0.43026(10) 0.0194(3) Uani 1 1 d . . . . .
H128 H 0.390789 -0.000605 0.456122 0.023 Uiso 1 1 calc R U . . .
C129 C 0.37019(15) 0.16227(6) 0.42269(9) 0.0180(3) Uani 1 1 d . . . . .
C130 C 0.27750(18) 0.18433(8) 0.37043(12) 0.0314(4) Uani 1 1 d . . . . .
H130 H 0.200682 0.175056 0.367703 0.038 Uiso 1 1 calc R U . . .
C131 C 0.2978(2) 0.22006(8) 0.32215(14) 0.0417(6) Uani 1 1 d . . . . .
H131 H 0.234785 0.234877 0.285859 0.050 Uiso 1 1 calc R U . . .
C132 C 0.4099(2) 0.23400(7) 0.32706(13) 0.0379(5) Uani 1 1 d . . . . .
H132 H 0.423536 0.258276 0.293879 0.045 Uiso 1 1 calc R U . . .
C133 C 0.5017(2) 0.21282(8) 0.37984(12) 0.0338(5) Uani 1 1 d . . . . .
H133 H 0.578274 0.223031 0.383761 0.041 Uiso 1 1 calc R U . . .
C134 C 0.48234(16) 0.17648(7) 0.42743(10) 0.0247(4) Uani 1 1 d . . . . .
H134 H 0.545704 0.161432 0.463058 0.030 Uiso 1 1 calc R U . . .
Sb21 Sb 0.58270(2) 0.35654(2) 0.53844(2) 0.01353(2) Uani 1 1 d . . . . .
Sb22 Sb 0.84388(2) 0.39724(2) 0.48012(2) 0.01211(2) Uani 1 1 d . . . . .
Fe2 Fe 0.81161(2) 0.42476(2) 0.66297(2) 0.01270(4) Uani 1 1 d . . . . .
O2 O 0.69742(9) 0.36465(4) 0.47913(7) 0.0154(2) Uani 1 1 d . . . . .
F11 F -0.02383(9) 0.14200(4) 0.62987(7) 0.0249(2) Uani 1 1 d . . . . .
F12 F 0.48689(8) 0.07555(4) 0.47797(6) 0.0206(2) Uani 1 1 d . . . . .
C201 C 0.64059(13) 0.41387(6) 0.61343(9) 0.0140(3) Uani 1 1 d . . . . .
C202 C 0.67307(13) 0.46039(6) 0.59366(9) 0.0135(3) Uani 1 1 d . . . . .
H202 H 0.665636 0.471915 0.543012 0.016 Uiso 1 1 calc R U . . .
C203 C 0.71837(14) 0.48622(6) 0.66328(9) 0.0173(3) Uani 1 1 d . . . . .
H203 H 0.746565 0.518053 0.667156 0.021 Uiso 1 1 calc R U . . .
C204 C 0.71434(14) 0.45636(7) 0.72608(10) 0.0207(3) Uani 1 1 d . . . . .
H204 H 0.739840 0.464708 0.779118 0.025 Uiso 1 1 calc R U . . .
C205 C 0.66553(14) 0.41178(7) 0.69588(9) 0.0194(3) Uani 1 1 d . . . . .
H205 H 0.651877 0.385320 0.725101 0.023 Uiso 1 1 calc R U . . .
C206 C 0.91299(13) 0.39879(6) 0.59948(9) 0.0149(3) Uani 1 1 d . . . . .
C207 C 0.96700(13) 0.43975(6) 0.64273(9) 0.0176(3) Uani 1 1 d . . . . .
H207 H 0.987891 0.468435 0.621927 0.021 Uiso 1 1 calc R U . . .
C208 C 0.98353(14) 0.42956(7) 0.72232(9) 0.0200(3) Uani 1 1 d . . . . .
H208 H 1.017299 0.450439 0.763930 0.024 Uiso 1 1 calc R U . . .
C209 C 0.94094(14) 0.38282(6) 0.72911(10) 0.0204(3) Uani 1 1 d . . . . .
H209 H 0.941724 0.367133 0.775916 0.024 Uiso 1 1 calc R U . . .
C210 C 0.89683(14) 0.36359(6) 0.65331(9) 0.0173(3) Uani 1 1 d . . . . .
H210 H 0.862874 0.332982 0.640784 0.021 Uiso 1 1 calc R U . . .
C211 C 0.63772(14) 0.28601(6) 0.57140(10) 0.0177(3) Uani 1 1 d . . . . .
C212 C 0.58784(16) 0.25941(6) 0.61919(11) 0.0239(4) Uani 1 1 d . . . . .
H212 H 0.528739 0.272930 0.638108 0.029 Uiso 1 1 calc R U . . .
C213 C 0.62547(18) 0.21277(7) 0.63898(12) 0.0300(4) Uani 1 1 d . . . . .
H213 H 0.591747 0.194494 0.671431 0.036 Uiso 1 1 calc R U . . .
C214 C 0.71178(17) 0.19302(7) 0.61150(12) 0.0300(4) Uani 1 1 d . . . . .
H214 H 0.737243 0.161324 0.625368 0.036 Uiso 1 1 calc R U . . .
C215 C 0.76098(16) 0.21933(7) 0.56391(12) 0.0277(4) Uani 1 1 d . . . . .
H215 H 0.820117 0.205691 0.545159 0.033 Uiso 1 1 calc R U . . .
C216 C 0.72385(15) 0.26576(6) 0.54354(11) 0.0225(3) Uani 1 1 d . . . . .
H216 H 0.757278 0.283708 0.510552 0.027 Uiso 1 1 calc R U . . .
C217 C 0.44425(13) 0.36479(6) 0.43754(10) 0.0171(3) Uani 1 1 d . . . . .
C218 C 0.33552(14) 0.37906(6) 0.44215(11) 0.0219(3) Uani 1 1 d . . . . .
H218 H 0.322158 0.384598 0.490886 0.026 Uiso 1 1 calc R U . . .
C219 C 0.24666(15) 0.38512(7) 0.37445(12) 0.0258(4) Uani 1 1 d . . . . .
H219 H 0.172506 0.395013 0.377138 0.031 Uiso 1 1 calc R U . . .
C220 C 0.26561(15) 0.37683(7) 0.30347(11) 0.0258(4) Uani 1 1 d . . . . .
H220 H 0.204436 0.381103 0.257726 0.031 Uiso 1 1 calc R U . . .
C221 C 0.37339(16) 0.36231(7) 0.29858(11) 0.0242(4) Uani 1 1 d . . . . .
H221 H 0.386256 0.356617 0.249738 0.029 Uiso 1 1 calc R U . . .
C222 C 0.46253(14) 0.35617(6) 0.36599(10) 0.0201(3) Uani 1 1 d . . . . .
H222 H 0.536374 0.346022 0.363038 0.024 Uiso 1 1 calc R U . . .
C223 C 0.75850(13) 0.45987(6) 0.42914(9) 0.0134(3) Uani 1 1 d . . . . .
C224 C 0.64130(13) 0.45877(6) 0.38978(9) 0.0160(3) Uani 1 1 d . . . . .
H224 H 0.600371 0.429380 0.382926 0.019 Uiso 1 1 calc R U . . .
C225 C 0.58457(14) 0.50084(6) 0.36061(10) 0.0201(3) Uani 1 1 d . . . . .
H225 H 0.505175 0.500026 0.332789 0.024 Uiso 1 1 calc R U . . .
C226 C 0.64341(16) 0.54401(7) 0.37194(11) 0.0234(3) Uani 1 1 d . . . . .
H226 H 0.604130 0.572736 0.352546 0.028 Uiso 1 1 calc R U . . .
C227 C 0.75985(16) 0.54508(6) 0.41169(11) 0.0226(3) Uani 1 1 d . . . . .
H227 H 0.800075 0.574636 0.419474 0.027 Uiso 1 1 calc R U . . .
C228 C 0.81790(14) 0.50321(6) 0.44016(9) 0.0170(3) Uani 1 1 d . . . . .
H228 H 0.897687 0.504077 0.467022 0.020 Uiso 1 1 calc R U . . .
C229 C 0.89054(14) 0.34078(6) 0.41716(9) 0.0154(3) Uani 1 1 d . . . . .
C230 C 0.80847(15) 0.31716(6) 0.35914(10) 0.0224(3) Uani 1 1 d . . . . .
H230 H 0.728895 0.324627 0.349654 0.027 Uiso 1 1 calc R U . . .
C231 C 0.84360(18) 0.28257(7) 0.31516(12) 0.0296(4) Uani 1 1 d . . . . .
H231 H 0.787962 0.266958 0.274719 0.035 Uiso 1 1 calc R U . . .
C232 C 0.95916(18) 0.27076(7) 0.32999(11) 0.0274(4) Uani 1 1 d . . . . .
H232 H 0.982537 0.247132 0.299674 0.033 Uiso 1 1 calc R U . . .
C233 C 1.04072(16) 0.29327(7) 0.38883(11) 0.0246(4) Uani 1 1 d . . . . .
H233 H 1.119745 0.284519 0.399776 0.030 Uiso 1 1 calc R U . . .
C234 C 1.00681(14) 0.32883(6) 0.43205(10) 0.0192(3) Uani 1 1 d . . . . .
H234 H 1.062941 0.344893 0.471614 0.023 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
Sb11 O1 1.9819(11) . ?
Sb11 F11 2.0255(10) . ?
Sb11 C101 2.0861(16) . ?
Sb11 C117 2.1051(17) . ?
Sb11 C111 2.1175(16) . ?
Sb12 O1 1.9890(11) . ?
Sb12 F12 2.0155(9) . ?
Sb12 C106 2.0864(15) . ?
Sb12 C123 2.1077(16) . ?
Sb12 C129 2.1095(16) . ?
Fe1 C106 2.0258(15) . ?
Fe1 C101 2.0261(15) . ?
Fe1 C110 2.0353(16) . ?
Fe1 C105 2.0429(15) . ?
Fe1 C107 2.0430(16) . ?
Fe1 C102 2.0464(15) . ?
Fe1 C108 2.0572(16) . ?
Fe1 C109 2.0574(16) . ?
Fe1 C104 2.0579(16) . ?
Fe1 C103 2.0630(16) . ?
F21 Sb21 2.0184(10) . ?
F22 Sb22 2.0112(9) . ?
C101 C102 1.434(2) . ?
C101 C105 1.437(2) . ?
C102 C103 1.423(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.423(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.419(2) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C110 1.434(2) . ?
C106 C107 1.437(2) . ?
C107 C108 1.425(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.422(2) . ?
C108 H108 0.9500 . ?
C109 C110 1.427(2) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C116 1.391(3) . ?
C111 C112 1.399(2) . ?
C112 C113 1.391(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.378(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.385(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.397(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C122 1.386(3) . ?
C117 C118 1.393(2) . ?
C118 C119 1.392(3) . ?
C118 H118 0.9500 . ?
C119 C120 1.369(4) . ?
C119 H119 0.9500 . ?
C120 C121 1.387(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.391(3) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 C128 1.394(2) . ?
C123 C124 1.398(2) . ?
C124 C125 1.391(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.385(3) . ?
C125 H125 0.9500 . ?
C126 C127 1.387(3) . ?
C126 H126 0.9500 . ?
C127 C128 1.389(3) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C134 1.389(2) . ?
C129 C130 1.392(2) . ?
C130 C131 1.392(3) . ?
C130 H130 0.9500 . ?
C131 C132 1.386(4) . ?
C131 H131 0.9500 . ?
C132 C133 1.379(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.393(3) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
Sb21 O2 1.9827(11) . ?
Sb21 C201 2.0916(16) . ?
Sb21 C217 2.1146(16) . ?
Sb21 C211 2.1163(16) . ?
Sb22 O2 1.9834(11) . ?
Sb22 C206 2.0839(15) . ?
Sb22 C223 2.1115(15) . ?
Sb22 C229 2.1127(16) . ?
Fe2 C206 2.0279(15) . ?
Fe2 C210 2.0300(16) . ?
Fe2 C201 2.0303(15) . ?
Fe2 C205 2.0413(16) . ?
Fe2 C202 2.0477(15) . ?
Fe2 C204 2.0486(16) . ?
Fe2 C207 2.0491(16) . ?
Fe2 C209 2.0506(16) . ?
Fe2 C203 2.0569(16) . ?
Fe2 C208 2.0570(16) . ?
C201 C202 1.434(2) . ?
C201 C205 1.436(2) . ?
C202 C203 1.421(2) . ?
C202 H202 0.9500 . ?
C203 C204 1.420(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.423(3) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C210 1.435(2) . ?
C206 C207 1.438(2) . ?
C207 C208 1.424(2) . ?
C207 H207 0.9500 . ?
C208 C209 1.424(3) . ?
C208 H208 0.9500 . ?
C209 C210 1.429(2) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C211 C216 1.394(2) . ?
C211 C212 1.396(2) . ?
C212 C213 1.397(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.386(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.384(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.391(2) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 C222 1.390(2) . ?
C217 C218 1.395(2) . ?
C218 C219 1.394(2) . ?
C218 H218 0.9500 . ?
C219 C220 1.382(3) . ?
C219 H219 0.9500 . ?
C220 C221 1.388(3) . ?
C220 H220 0.9500 . ?
C221 C222 1.393(2) . ?
C221 H221 0.9500 . ?
C222 H222 0.9500 . ?
C223 C224 1.395(2) . ?
C223 C228 1.395(2) . ?
C224 C225 1.391(2) . ?
C224 H224 0.9500 . ?
C225 C226 1.388(3) . ?
C225 H225 0.9500 . ?
C226 C227 1.389(3) . ?
C226 H226 0.9500 . ?
C227 C228 1.389(2) . ?
C227 H227 0.9500 . ?
C228 H228 0.9500 . ?
C229 C230 1.393(2) . ?
C229 C234 1.393(2) . ?
C230 C231 1.391(3) . ?
C230 H230 0.9500 . ?
C231 C232 1.384(3) . ?
C231 H231 0.9500 . ?
C232 C233 1.383(3) . ?
C232 H232 0.9500 . ?
C233 C234 1.395(2) . ?
C233 H233 0.9500 . ?
C234 H234 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
O1 Sb11 F11 179.76(5) . . ?
O1 Sb11 C101 95.57(5) . . ?
F11 Sb11 C101 84.20(5) . . ?
O1 Sb11 C117 92.54(6) . . ?
F11 Sb11 C117 87.50(6) . . ?
C101 Sb11 C117 120.45(6) . . ?
O1 Sb11 C111 92.95(6) . . ?
F11 Sb11 C111 87.26(6) . . ?
C101 Sb11 C111 124.10(6) . . ?
C117 Sb11 C111 114.19(6) . . ?
O1 Sb12 F12 178.17(5) . . ?
O1 Sb12 C106 95.52(5) . . ?
F12 Sb12 C106 85.38(5) . . ?
O1 Sb12 C123 93.25(5) . . ?
F12 Sb12 C123 87.72(5) . . ?
C106 Sb12 C123 118.24(6) . . ?
O1 Sb12 C129 90.97(6) . . ?
F12 Sb12 C129 87.20(5) . . ?
C106 Sb12 C129 123.05(6) . . ?
C123 Sb12 C129 117.76(6) . . ?
C106 Fe1 C101 113.43(6) . . ?
C106 Fe1 C110 41.34(6) . . ?
C101 Fe1 C110 108.15(6) . . ?
C106 Fe1 C105 144.83(7) . . ?
C101 Fe1 C105 41.37(6) . . ?
C110 Fe1 C105 113.24(7) . . ?
C106 Fe1 C107 41.37(6) . . ?
C101 Fe1 C107 145.38(6) . . ?
C110 Fe1 C107 69.37(7) . . ?
C105 Fe1 C107 172.69(7) . . ?
C106 Fe1 C102 109.26(6) . . ?
C101 Fe1 C102 41.22(6) . . ?
C110 Fe1 C102 133.77(6) . . ?
C105 Fe1 C102 68.99(6) . . ?
C107 Fe1 C102 114.59(6) . . ?
C106 Fe1 C108 68.91(6) . . ?
C101 Fe1 C108 172.68(7) . . ?
C110 Fe1 C108 68.68(7) . . ?
C105 Fe1 C108 132.96(7) . . ?
C107 Fe1 C108 40.67(6) . . ?
C102 Fe1 C108 145.57(7) . . ?
C106 Fe1 C109 68.92(6) . . ?
C101 Fe1 C109 133.02(7) . . ?
C110 Fe1 C109 40.81(6) . . ?
C105 Fe1 C109 108.59(7) . . ?
C107 Fe1 C109 68.57(7) . . ?
C102 Fe1 C109 173.39(7) . . ?
C108 Fe1 C109 40.43(7) . . ?
C106 Fe1 C104 173.85(7) . . ?
C101 Fe1 C104 68.92(7) . . ?
C110 Fe1 C104 144.28(7) . . ?
C105 Fe1 C104 40.48(7) . . ?
C107 Fe1 C104 133.69(7) . . ?
C102 Fe1 C104 68.45(6) . . ?
C108 Fe1 C104 109.51(7) . . ?
C109 Fe1 C104 114.02(7) . . ?
C106 Fe1 C103 134.28(7) . . ?
C101 Fe1 C103 68.73(6) . . ?
C110 Fe1 C103 173.88(6) . . ?
C105 Fe1 C103 68.21(7) . . ?
C107 Fe1 C103 109.97(7) . . ?
C102 Fe1 C103 40.51(6) . . ?
C108 Fe1 C103 115.05(7) . . ?
C109 Fe1 C103 145.10(7) . . ?
C104 Fe1 C103 40.41(6) . . ?
Sb11 O1 Sb12 143.90(6) . . ?
C102 C101 C105 107.55(14) . . ?
C102 C101 Fe1 70.15(9) . . ?
C105 C101 Fe1 69.95(9) . . ?
C102 C101 Sb11 125.89(11) . . ?
C105 C101 Sb11 126.27(12) . . ?
Fe1 C101 Sb11 120.44(7) . . ?
C103 C102 C101 107.81(14) . . ?
C103 C102 Fe1 70.37(9) . . ?
C101 C102 Fe1 68.63(9) . . ?
C103 C102 H102 126.1 . . ?
C101 C102 H102 126.1 . . ?
Fe1 C102 H102 126.5 . . ?
C102 C103 C104 108.41(14) . . ?
C102 C103 Fe1 69.12(9) . . ?
C104 C103 Fe1 69.60(9) . . ?
C102 C103 H103 125.8 . . ?
C104 C103 H103 125.8 . . ?
Fe1 C103 H103 127.1 . . ?
C105 C104 C103 108.21(14) . . ?
C105 C104 Fe1 69.19(9) . . ?
C103 C104 Fe1 69.99(9) . . ?
C105 C104 H104 125.9 . . ?
C103 C104 H104 125.9 . . ?
Fe1 C104 H104 126.5 . . ?
C104 C105 C101 108.02(14) . . ?
C104 C105 Fe1 70.33(9) . . ?
C101 C105 Fe1 68.69(8) . . ?
C104 C105 H105 126.0 . . ?
C101 C105 H105 126.0 . . ?
Fe1 C105 H105 126.6 . . ?
C110 C106 C107 107.87(14) . . ?
C110 C106 Fe1 69.68(9) . . ?
C107 C106 Fe1 69.96(9) . . ?
C110 C106 Sb12 126.88(12) . . ?
C107 C106 Sb12 124.34(12) . . ?
Fe1 C106 Sb12 117.41(7) . . ?
C108 C107 C106 107.62(15) . . ?
C108 C107 Fe1 70.20(9) . . ?
C106 C107 Fe1 68.68(9) . . ?
C108 C107 H107 126.2 . . ?
C106 C107 H107 126.2 . . ?
Fe1 C107 H107 126.5 . . ?
C109 C108 C107 108.47(15) . . ?
C109 C108 Fe1 69.80(9) . . ?
C107 C108 Fe1 69.13(9) . . ?
C109 C108 H108 125.8 . . ?
C107 C108 H108 125.8 . . ?
Fe1 C108 H108 126.9 . . ?
C108 C109 C110 108.28(14) . . ?
C108 C109 Fe1 69.78(9) . . ?
C110 C109 Fe1 68.77(9) . . ?
C108 C109 H109 125.9 . . ?
C110 C109 H109 125.9 . . ?
Fe1 C109 H109 127.2 . . ?
C109 C110 C106 107.75(14) . . ?
C109 C110 Fe1 70.43(9) . . ?
C106 C110 Fe1 68.97(9) . . ?
C109 C110 H110 126.1 . . ?
C106 C110 H110 126.1 . . ?
Fe1 C110 H110 126.0 . . ?
C116 C111 C112 120.02(17) . . ?
C116 C111 Sb11 119.61(13) . . ?
C112 C111 Sb11 120.28(13) . . ?
C113 C112 C111 119.4(2) . . ?
C113 C112 H112 120.3 . . ?
C111 C112 H112 120.3 . . ?
C114 C113 C112 120.6(2) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 120.34(18) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C114 C115 C116 119.9(2) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C111 C116 C115 119.8(2) . . ?
C111 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C122 C117 C118 119.66(17) . . ?
C122 C117 Sb11 119.24(13) . . ?
C118 C117 Sb11 121.06(15) . . ?
C119 C118 C117 119.8(2) . . ?
C119 C118 H118 120.1 . . ?
C117 C118 H118 120.1 . . ?
C120 C119 C118 120.24(19) . . ?
C120 C119 H119 119.9 . . ?
C118 C119 H119 119.9 . . ?
C119 C120 C121 120.4(2) . . ?
C119 C120 H120 119.8 . . ?
C121 C120 H120 119.8 . . ?
C120 C121 C122 119.8(2) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C117 C122 C121 120.0(2) . . ?
C117 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C128 C123 C124 120.22(15) . . ?
C128 C123 Sb12 120.18(12) . . ?
C124 C123 Sb12 119.57(12) . . ?
C125 C124 C123 119.67(16) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C126 C125 C124 120.12(17) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 C127 120.05(17) . . ?
C125 C126 H126 120.0 . . ?
C127 C126 H126 120.0 . . ?
C126 C127 C128 120.59(18) . . ?
C126 C127 H127 119.7 . . ?
C128 C127 H127 119.7 . . ?
C127 C128 C123 119.33(16) . . ?
C127 C128 H128 120.3 . . ?
C123 C128 H128 120.3 . . ?
C134 C129 C130 119.97(17) . . ?
C134 C129 Sb12 120.47(13) . . ?
C130 C129 Sb12 119.45(13) . . ?
C129 C130 C131 119.7(2) . . ?
C129 C130 H130 120.1 . . ?
C131 C130 H130 120.1 . . ?
C132 C131 C130 120.0(2) . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C133 C132 C131 120.33(19) . . ?
C133 C132 H132 119.8 . . ?
C131 C132 H132 119.8 . . ?
C132 C133 C134 120.1(2) . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C129 C134 C133 119.88(19) . . ?
C129 C134 H134 120.1 . . ?
C133 C134 H134 120.1 . . ?
O2 Sb21 F21 179.27(5) . . ?
O2 Sb21 C201 95.96(5) . . ?
F21 Sb21 C201 84.48(5) . . ?
O2 Sb21 C217 91.42(6) . . ?
F21 Sb21 C217 87.86(6) . . ?
C201 Sb21 C217 121.04(6) . . ?
O2 Sb21 C211 92.73(6) . . ?
F21 Sb21 C211 87.54(6) . . ?
C201 Sb21 C211 120.83(6) . . ?
C217 Sb21 C211 117.09(6) . . ?
O2 Sb22 F22 176.16(4) . . ?
O2 Sb22 C206 96.83(5) . . ?
F22 Sb22 C206 86.56(5) . . ?
O2 Sb22 C223 93.05(5) . . ?
F22 Sb22 C223 87.05(5) . . ?
C206 Sb22 C223 116.12(6) . . ?
O2 Sb22 C229 91.13(5) . . ?
F22 Sb22 C229 85.64(5) . . ?
C206 Sb22 C229 118.81(6) . . ?
C223 Sb22 C229 123.90(6) . . ?
C206 Fe2 C210 41.42(7) . . ?
C206 Fe2 C201 113.26(6) . . ?
C210 Fe2 C201 108.17(7) . . ?
C206 Fe2 C205 143.54(7) . . ?
C210 Fe2 C205 111.88(7) . . ?
C201 Fe2 C205 41.29(6) . . ?
C206 Fe2 C202 110.30(6) . . ?
C210 Fe2 C202 134.87(6) . . ?
C201 Fe2 C202 41.17(6) . . ?
C205 Fe2 C202 68.97(6) . . ?
C206 Fe2 C204 175.37(7) . . ?
C210 Fe2 C204 142.54(7) . . ?
C201 Fe2 C204 69.01(7) . . ?
C205 Fe2 C204 40.72(7) . . ?
C202 Fe2 C204 68.49(6) . . ?
C206 Fe2 C207 41.30(6) . . ?
C210 Fe2 C207 69.40(7) . . ?
C201 Fe2 C207 145.02(6) . . ?
C205 Fe2 C207 173.50(7) . . ?
C202 Fe2 C207 114.99(6) . . ?
C204 Fe2 C207 134.68(7) . . ?
C206 Fe2 C209 69.10(7) . . ?
C210 Fe2 C209 40.99(7) . . ?
C201 Fe2 C209 133.31(7) . . ?
C205 Fe2 C209 107.86(7) . . ?
C202 Fe2 C209 174.18(7) . . ?
C204 Fe2 C209 112.57(7) . . ?
C207 Fe2 C209 68.65(7) . . ?
C206 Fe2 C203 135.83(7) . . ?
C210 Fe2 C203 175.30(7) . . ?
C201 Fe2 C203 68.77(6) . . ?
C205 Fe2 C203 68.41(7) . . ?
C202 Fe2 C203 40.52(6) . . ?
C204 Fe2 C203 40.48(7) . . ?
C207 Fe2 C203 110.88(7) . . ?
C209 Fe2 C203 143.69(7) . . ?
C206 Fe2 C208 68.88(6) . . ?
C210 Fe2 C208 68.84(7) . . ?
C201 Fe2 C208 173.20(7) . . ?
C205 Fe2 C208 133.33(7) . . ?
C202 Fe2 C208 145.08(7) . . ?
C204 Fe2 C208 109.37(7) . . ?
C207 Fe2 C208 40.57(7) . . ?
C209 Fe2 C208 40.57(7) . . ?
C203 Fe2 C208 114.61(7) . . ?
Sb21 O2 Sb22 143.16(6) . . ?
C202 C201 C205 107.57(14) . . ?
C202 C201 Fe2 70.06(9) . . ?
C205 C201 Fe2 69.77(9) . . ?
C202 C201 Sb21 127.01(11) . . ?
C205 C201 Sb21 125.17(12) . . ?
Fe2 C201 Sb21 121.09(7) . . ?
C203 C202 C201 107.88(14) . . ?
C203 C202 Fe2 70.09(9) . . ?
C201 C202 Fe2 68.76(8) . . ?
C203 C202 H202 126.1 . . ?
C201 C202 H202 126.1 . . ?
Fe2 C202 H202 126.7 . . ?
C204 C203 C202 108.43(15) . . ?
C204 C203 Fe2 69.45(9) . . ?
C202 C203 Fe2 69.39(9) . . ?
C204 C203 H203 125.8 . . ?
C202 C203 H203 125.8 . . ?
Fe2 C203 H203 127.0 . . ?
C203 C204 C205 108.24(14) . . ?
C203 C204 Fe2 70.07(9) . . ?
C205 C204 Fe2 69.36(9) . . ?
C203 C204 H204 125.9 . . ?
C205 C204 H204 125.9 . . ?
Fe2 C204 H204 126.3 . . ?
C204 C205 C201 107.87(14) . . ?
C204 C205 Fe2 69.92(9) . . ?
C201 C205 Fe2 68.95(9) . . ?
C204 C205 H205 126.1 . . ?
C201 C205 H205 126.1 . . ?
Fe2 C205 H205 126.6 . . ?
C210 C206 C207 107.86(14) . . ?
C210 C206 Fe2 69.37(9) . . ?
C207 C206 Fe2 70.14(9) . . ?
C210 C206 Sb22 126.53(12) . . ?
C207 C206 Sb22 124.68(12) . . ?
Fe2 C206 Sb22 117.43(7) . . ?
C208 C207 C206 107.67(15) . . ?
C208 C207 Fe2 70.01(9) . . ?
C206 C207 Fe2 68.56(9) . . ?
C208 C207 H207 126.2 . . ?
C206 C207 H207 126.2 . . ?
Fe2 C207 H207 126.8 . . ?
C207 C208 C209 108.55(15) . . ?
C207 C208 Fe2 69.42(9) . . ?
C209 C208 Fe2 69.48(9) . . ?
C207 C208 H208 125.7 . . ?
C209 C208 H208 125.7 . . ?
Fe2 C208 H208 127.0 . . ?
C208 C209 C210 108.15(15) . . ?
C208 C209 Fe2 69.96(9) . . ?
C210 C209 Fe2 68.73(9) . . ?
C208 C209 H209 125.9 . . ?
C210 C209 H209 125.9 . . ?
Fe2 C209 H209 127.0 . . ?
C209 C210 C206 107.76(15) . . ?
C209 C210 Fe2 70.28(9) . . ?
C206 C210 Fe2 69.21(9) . . ?
C209 C210 H210 126.1 . . ?
C206 C210 H210 126.1 . . ?
Fe2 C210 H210 126.0 . . ?
C216 C211 C212 119.84(16) . . ?
C216 C211 Sb21 119.02(12) . . ?
C212 C211 Sb21 121.13(13) . . ?
C211 C212 C213 119.49(18) . . ?
C211 C212 H212 120.3 . . ?
C213 C212 H212 120.3 . . ?
C214 C213 C212 120.32(19) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C215 C214 C213 120.20(17) . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C214 C215 C216 120.00(19) . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
C215 C216 C211 120.15(18) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
C222 C217 C218 119.91(16) . . ?
C222 C217 Sb21 119.38(12) . . ?
C218 C217 Sb21 120.70(13) . . ?
C219 C218 C217 119.29(17) . . ?
C219 C218 H218 120.4 . . ?
C217 C218 H218 120.4 . . ?
C220 C219 C218 120.52(17) . . ?
C220 C219 H219 119.7 . . ?
C218 C219 H219 119.7 . . ?
C219 C220 C221 120.43(17) . . ?
C219 C220 H220 119.8 . . ?
C221 C220 H220 119.8 . . ?
C220 C221 C222 119.35(18) . . ?
C220 C221 H221 120.3 . . ?
C222 C221 H221 120.3 . . ?
C217 C222 C221 120.49(16) . . ?
C217 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C224 C223 C228 119.95(15) . . ?
C224 C223 Sb22 120.41(12) . . ?
C228 C223 Sb22 119.45(11) . . ?
C225 C224 C223 119.77(15) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C226 C225 C224 120.31(16) . . ?
C226 C225 H225 119.8 . . ?
C224 C225 H225 119.8 . . ?
C225 C226 C227 119.81(16) . . ?
C225 C226 H226 120.1 . . ?
C227 C226 H226 120.1 . . ?
C226 C227 C228 120.42(16) . . ?
C226 C227 H227 119.8 . . ?
C228 C227 H227 119.8 . . ?
C227 C228 C223 119.72(15) . . ?
C227 C228 H228 120.1 . . ?
C223 C228 H228 120.1 . . ?
C230 C229 C234 119.89(15) . . ?
C230 C229 Sb22 121.37(12) . . ?
C234 C229 Sb22 118.67(12) . . ?
C231 C230 C229 119.66(17) . . ?
C231 C230 H230 120.2 . . ?
C229 C230 H230 120.2 . . ?
C232 C231 C230 120.36(17) . . ?
C232 C231 H231 119.8 . . ?
C230 C231 H231 119.8 . . ?
C233 C232 C231 120.20(17) . . ?
C233 C232 H232 119.9 . . ?
C231 C232 H232 119.9 . . ?
C232 C233 C234 119.92(17) . . ?
C232 C233 H233 120.0 . . ?
C234 C233 H233 120.0 . . ?
C229 C234 C233 119.93(16) . . ?
C229 C234 H234 120.0 . . ?
C233 C234 H234 120.0 . . ?

_refine_diff_density_max         1.032
_refine_diff_density_min         -1.135
_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_ja55
_database_code_depnum_ccdc_archive 'CCDC 2219057'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 F2 Fe Sb2'
_chemical_formula_sum            'C34 H28 F2 Fe Sb2'
_chemical_formula_weight         773.91

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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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                   17.0025(8)
_cell_length_b                   9.1706(5)
_cell_length_c                   19.5817(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.473(2)
_cell_angle_gamma                90
_cell_volume                     2942.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9186
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      29.98

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.344
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            176557
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_max         30.021
_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             8589
_reflns_number_gt                8124
_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       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+2.9537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8589
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Fe1 Fe 0.78655(2) 0.40428(2) 0.42442(2) 0.01735(4) Uani 1 1 d . . . . .
Sb1 Sb 0.79360(2) 0.27159(2) 0.60167(2) 0.01940(3) Uani 1 1 d . . . . .
Sb2 Sb 0.71585(2) 0.76476(2) 0.46185(2) 0.02095(3) Uani 1 1 d . . . . .
F1 F 0.72603(6) 0.12146(11) 0.54276(5) 0.0281(2) Uani 1 1 d . . . . .
F2 F 0.86346(6) 0.42340(11) 0.66039(5) 0.02512(19) Uani 1 1 d . . . . .
C1 C 0.84626(9) 0.32320(16) 0.52126(8) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.87965(9) 0.46208(17) 0.51081(8) 0.0198(3) Uani 1 1 d . . . . .
H2 H 0.881778 0.545936 0.539732 0.024 Uiso 1 1 calc R U . . .
C3 C 0.90906(9) 0.45229(18) 0.44950(9) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.933936 0.528695 0.429968 0.027 Uiso 1 1 calc R U . . .
C4 C 0.89466(10) 0.30795(18) 0.42256(9) 0.0248(3) Uani 1 1 d . . . . .
H4 H 0.909103 0.271226 0.382177 0.030 Uiso 1 1 calc R U . . .
C5 C 0.85510(10) 0.22754(17) 0.46594(8) 0.0222(3) Uani 1 1 d . . . . .
H5 H 0.837771 0.128822 0.459452 0.027 Uiso 1 1 calc R U . . .
C6 C 0.70116(9) 0.56831(17) 0.40163(8) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.73090(10) 0.53607(18) 0.34151(8) 0.0240(3) Uani 1 1 d . . . . .
H7 H 0.757229 0.603100 0.317895 0.029 Uiso 1 1 calc R U . . .
C8 C 0.71449(11) 0.3867(2) 0.32288(9) 0.0278(3) Uani 1 1 d . . . . .
H8 H 0.727718 0.337417 0.284719 0.033 Uiso 1 1 calc R U . . .
C9 C 0.67480(10) 0.32401(19) 0.37141(9) 0.0284(3) Uani 1 1 d . . . . .
H9 H 0.657202 0.225733 0.371617 0.034 Uiso 1 1 calc R U . . .
C10 C 0.66633(9) 0.43561(18) 0.41955(9) 0.0242(3) Uani 1 1 d . . . . .
H10 H 0.641637 0.424159 0.457395 0.029 Uiso 1 1 calc R U . . .
C11 C 0.84887(10) 0.11032(19) 0.67524(9) 0.0250(3) Uani 1 1 d . . . . .
C12 C 0.91143(11) 0.1484(2) 0.73422(9) 0.0276(3) Uani 1 1 d . . . . .
H12 H 0.927359 0.247558 0.742412 0.033 Uiso 1 1 calc R U . . .
C13 C 0.95061(12) 0.0411(2) 0.78118(10) 0.0342(4) Uani 1 1 d . . . . .
H13 H 0.993914 0.066880 0.821124 0.041 Uiso 1 1 calc R U . . .
C14 C 0.92707(14) -0.1020(2) 0.77015(11) 0.0404(5) Uani 1 1 d . . . . .
H14 H 0.953491 -0.174589 0.802881 0.048 Uiso 1 1 calc R U . . .
C15 C 0.86586(16) -0.1403(2) 0.71234(13) 0.0477(5) Uani 1 1 d . . . . .
H15 H 0.850250 -0.239701 0.705003 0.057 Uiso 1 1 calc R U . . .
C16 C 0.82578(14) -0.0352(2) 0.66375(11) 0.0390(4) Uani 1 1 d . . . . .
H16 H 0.783380 -0.062641 0.623442 0.047 Uiso 1 1 calc R U . . .
C17 C 0.69009(10) 0.38540(19) 0.61095(9) 0.0249(3) Uani 1 1 d . . . . .
C18 C 0.61253(12) 0.3235(3) 0.58781(13) 0.0414(5) Uani 1 1 d . . . . .
H18 H 0.606127 0.226716 0.569840 0.050 Uiso 1 1 calc R U . . .
C19 C 0.54488(13) 0.4047(3) 0.59132(16) 0.0522(6) Uani 1 1 d . . . . .
H19 H 0.491934 0.363271 0.575397 0.063 Uiso 1 1 calc R U . . .
C20 C 0.55361(13) 0.5449(3) 0.61763(13) 0.0486(6) Uani 1 1 d . . . . .
H20 H 0.506926 0.598991 0.620496 0.058 Uiso 1 1 calc R U . . .
C21 C 0.63025(14) 0.6068(3) 0.63981(14) 0.0503(6) Uani 1 1 d . . . . .
H21 H 0.636267 0.703660 0.657598 0.060 Uiso 1 1 calc R U . . .
C22 C 0.69856(12) 0.5273(2) 0.63613(11) 0.0384(4) Uani 1 1 d . . . . .
H22 H 0.751200 0.570394 0.650909 0.046 Uiso 1 1 calc R U . . .
C23 C 0.60849(10) 0.87187(18) 0.39786(9) 0.0244(3) Uani 1 1 d . . . . .
C24 C 0.57172(11) 0.9777(2) 0.42995(10) 0.0304(4) Uani 1 1 d . . . . .
H24 H 0.596645 1.005565 0.477526 0.036 Uiso 1 1 calc R U . . .
C25 C 0.49887(12) 1.0430(2) 0.39317(12) 0.0376(4) Uani 1 1 d . . . . .
H25 H 0.474148 1.114775 0.415684 0.045 Uiso 1 1 calc R U . . .
C26 C 0.46246(12) 1.0033(3) 0.32363(12) 0.0406(5) Uani 1 1 d . . . . .
H26 H 0.412959 1.048239 0.298228 0.049 Uiso 1 1 calc R U . . .
C27 C 0.49829(13) 0.8982(3) 0.29138(11) 0.0454(5) Uani 1 1 d . . . . .
H27 H 0.473202 0.870576 0.243791 0.055 Uiso 1 1 calc R U . . .
C28 C 0.57121(12) 0.8325(3) 0.32836(10) 0.0364(4) Uani 1 1 d . . . . .
H28 H 0.595495 0.760196 0.305789 0.044 Uiso 1 1 calc R U . . .
C29 C 0.80447(10) 0.85371(17) 0.41293(8) 0.0221(3) Uani 1 1 d . . . . .
C30 C 0.78417(11) 0.92379(19) 0.34735(9) 0.0271(3) Uani 1 1 d . . . . .
H30 H 0.728462 0.934811 0.322055 0.033 Uiso 1 1 calc R U . . .
C31 C 0.84495(12) 0.9777(2) 0.31872(10) 0.0322(4) Uani 1 1 d . . . . .
H31 H 0.830440 1.025044 0.273966 0.039 Uiso 1 1 calc R U . . .
C32 C 0.92650(12) 0.9627(2) 0.35500(11) 0.0328(4) Uani 1 1 d . . . . .
H32 H 0.967753 0.999411 0.335109 0.039 Uiso 1 1 calc R U . . .
C33 C 0.94762(11) 0.89410(19) 0.42037(11) 0.0317(4) Uani 1 1 d . . . . .
H33 H 1.003448 0.883613 0.445438 0.038 Uiso 1 1 calc R U . . .
C34 C 0.88693(10) 0.84047(17) 0.44934(9) 0.0255(3) Uani 1 1 d . . . . .
H34 H 0.901759 0.794315 0.494393 0.031 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 C5 2.0349(15) . ?
Fe1 C1 2.0377(15) . ?
Fe1 C10 2.0411(16) . ?
Fe1 C7 2.0426(15) . ?
Fe1 C9 2.0439(16) . ?
Fe1 C8 2.0448(16) . ?
Fe1 C4 2.0484(16) . ?
Fe1 C2 2.0541(15) . ?
Fe1 C6 2.0553(15) . ?
Fe1 C3 2.0561(15) . ?
Sb1 F1 1.9593(10) . ?
Sb1 F2 1.9856(10) . ?
Sb1 C1 2.0634(15) . ?
Sb1 C17 2.0953(16) . ?
Sb1 C11 2.1032(16) . ?
Sb2 C6 2.1311(16) . ?
Sb2 C29 2.1501(16) . ?
Sb2 C23 2.1556(16) . ?
C1 C2 1.431(2) . ?
C1 C5 1.433(2) . ?
C2 C3 1.421(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.431(2) . ?
C6 C10 1.437(2) . ?
C7 C8 1.426(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 C16 1.392(3) . ?
C12 C13 1.390(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.386(3) . ?
C17 C18 1.396(3) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.387(2) . ?
C23 C24 1.392(2) . ?
C24 C25 1.392(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.395(2) . ?
C29 C34 1.398(2) . ?
C30 C31 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 H34 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
C5 Fe1 C1 41.19(6) . . ?
C5 Fe1 C10 126.19(7) . . ?
C1 Fe1 C10 109.81(6) . . ?
C5 Fe1 C7 152.05(7) . . ?
C1 Fe1 C7 164.96(6) . . ?
C10 Fe1 C7 68.52(7) . . ?
C5 Fe1 C9 105.77(7) . . ?
C1 Fe1 C9 120.40(7) . . ?
C10 Fe1 C9 40.82(7) . . ?
C7 Fe1 C9 68.82(7) . . ?
C5 Fe1 C8 117.15(7) . . ?
C1 Fe1 C8 153.71(7) . . ?
C10 Fe1 C8 68.46(7) . . ?
C7 Fe1 C8 40.84(7) . . ?
C9 Fe1 C8 40.79(7) . . ?
C5 Fe1 C4 40.77(7) . . ?
C1 Fe1 C4 68.44(6) . . ?
C10 Fe1 C4 162.19(7) . . ?
C7 Fe1 C4 117.95(7) . . ?
C9 Fe1 C4 123.55(7) . . ?
C8 Fe1 C4 104.86(7) . . ?
C5 Fe1 C2 69.09(6) . . ?
C1 Fe1 C2 40.94(6) . . ?
C10 Fe1 C2 122.97(7) . . ?
C7 Fe1 C2 126.42(6) . . ?
C9 Fe1 C2 156.77(7) . . ?
C8 Fe1 C2 162.07(7) . . ?
C4 Fe1 C2 68.16(6) . . ?
C5 Fe1 C6 164.97(7) . . ?
C1 Fe1 C6 128.08(6) . . ?
C10 Fe1 C6 41.08(6) . . ?
C7 Fe1 C6 40.87(6) . . ?
C9 Fe1 C6 69.28(7) . . ?
C8 Fe1 C6 68.98(7) . . ?
C4 Fe1 C6 153.77(7) . . ?
C2 Fe1 C6 109.54(6) . . ?
C5 Fe1 C3 68.86(7) . . ?
C1 Fe1 C3 68.56(6) . . ?
C10 Fe1 C3 156.80(7) . . ?
C7 Fe1 C3 106.75(7) . . ?
C9 Fe1 C3 160.68(7) . . ?
C8 Fe1 C3 123.73(7) . . ?
C4 Fe1 C3 40.53(7) . . ?
C2 Fe1 C3 40.46(6) . . ?
C6 Fe1 C3 120.47(6) . . ?
F1 Sb1 F2 179.01(4) . . ?
F1 Sb1 C1 91.00(5) . . ?
F2 Sb1 C1 88.09(5) . . ?
F1 Sb1 C17 91.54(6) . . ?
F2 Sb1 C17 89.26(6) . . ?
C1 Sb1 C17 119.83(6) . . ?
F1 Sb1 C11 89.65(6) . . ?
F2 Sb1 C11 90.43(6) . . ?
C1 Sb1 C11 118.58(6) . . ?
C17 Sb1 C11 121.54(6) . . ?
C6 Sb2 C29 93.83(6) . . ?
C6 Sb2 C23 96.17(6) . . ?
C29 Sb2 C23 98.83(6) . . ?
C2 C1 C5 108.14(13) . . ?
C2 C1 Fe1 70.15(8) . . ?
C5 C1 Fe1 69.30(9) . . ?
C2 C1 Sb1 125.64(11) . . ?
C5 C1 Sb1 126.22(11) . . ?
Fe1 C1 Sb1 125.73(7) . . ?
C3 C2 C1 107.87(13) . . ?
C3 C2 Fe1 69.84(9) . . ?
C1 C2 Fe1 68.91(8) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.7 . . ?
C2 C3 C4 107.92(14) . . ?
C2 C3 Fe1 69.70(9) . . ?
C4 C3 Fe1 69.44(9) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 126.4 . . ?
C3 C4 C5 108.85(14) . . ?
C3 C4 Fe1 70.02(9) . . ?
C5 C4 Fe1 69.11(9) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe1 C4 H4 126.9 . . ?
C4 C5 C1 107.21(14) . . ?
C4 C5 Fe1 70.12(9) . . ?
C1 C5 Fe1 69.51(8) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe1 C5 H5 125.6 . . ?
C7 C6 C10 106.56(14) . . ?
C7 C6 Fe1 69.09(9) . . ?
C10 C6 Fe1 68.93(9) . . ?
C7 C6 Sb2 127.96(12) . . ?
C10 C6 Sb2 125.16(12) . . ?
Fe1 C6 Sb2 121.79(7) . . ?
C8 C7 C6 108.72(15) . . ?
C8 C7 Fe1 69.66(9) . . ?
C6 C7 Fe1 70.04(9) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.17(15) . . ?
C9 C8 Fe1 69.57(9) . . ?
C7 C8 Fe1 69.50(9) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.6 . . ?
C10 C9 C8 107.53(15) . . ?
C10 C9 Fe1 69.49(9) . . ?
C8 C9 Fe1 69.64(9) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 109.01(15) . . ?
C9 C10 Fe1 69.69(9) . . ?
C6 C10 Fe1 69.99(9) . . ?
C9 C10 H10 125.5 . . ?
C6 C10 H10 125.5 . . ?
Fe1 C10 H10 126.4 . . ?
C12 C11 C16 119.70(16) . . ?
C12 C11 Sb1 119.70(13) . . ?
C16 C11 Sb1 120.54(13) . . ?
C11 C12 C13 119.82(18) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.32(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.20(18) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.1(2) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C22 C17 C18 119.83(17) . . ?
C22 C17 Sb1 119.26(13) . . ?
C18 C17 Sb1 120.78(15) . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.1(2) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C28 C23 C24 118.80(16) . . ?
C28 C23 Sb2 123.10(13) . . ?
C24 C23 Sb2 117.90(12) . . ?
C25 C24 C23 120.79(18) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.84(19) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 119.84(18) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.27(19) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.46(19) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C34 118.53(16) . . ?
C30 C29 Sb2 123.67(12) . . ?
C34 C29 Sb2 117.80(12) . . ?
C31 C30 C29 120.45(17) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.50(17) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 119.73(17) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 119.94(17) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.84(16) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?

_refine_diff_density_max         1.804
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_ja40
_database_code_depnum_ccdc_archive 'CCDC 2219058'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Fe N2 O7 Sb2, C H Cl3'
_chemical_formula_sum            'C35 H29 Cl3 Fe N2 O7 Sb2'
_chemical_formula_weight         995.30

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'
Cl Cl 0.1484 0.1585 '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'
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'
Sb Sb -0.5866 1.5461 '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                   9.7288(4)
_cell_length_b                   12.4015(6)
_cell_length_c                   15.6280(8)
_cell_angle_alpha                76.729(2)
_cell_angle_beta                 89.536(2)
_cell_angle_gamma                80.201(2)
_cell_volume                     1807.48(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9725
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.152
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            31997
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8245
_reflns_number_gt                7863
_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       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+2.1265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8245
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Sb1 Sb 0.54194(2) 0.75313(2) 0.69664(2) 0.01339(4) Uani 1 1 d . . . . .
Sb2 Sb 0.29303(2) 0.55219(2) 0.73738(2) 0.01422(4) Uani 1 1 d . . . . .
Fe1 Fe 0.22548(3) 0.80576(2) 0.57459(2) 0.01401(6) Uani 1 1 d . . . . .
O1 O 0.46732(15) 0.61383(12) 0.73610(9) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.75394(18) 0.91824(15) 0.68147(11) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.62563(15) 0.91992(12) 0.65572(9) 0.0174(3) Uani 1 1 d . . . . .
O3 O 0.83149(16) 0.82671(14) 0.70680(11) 0.0265(3) Uani 1 1 d . . . . .
O4 O 0.79069(17) 1.00914(14) 0.67844(11) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.0380(2) 0.43241(16) 0.79762(12) 0.0230(4) Uani 1 1 d . . . . .
O5 O 0.09071(16) 0.49114(13) 0.72712(10) 0.0214(3) Uani 1 1 d . . . . .
O6 O 0.11527(18) 0.38743(15) 0.86167(10) 0.0292(4) Uani 1 1 d . . . . .
O7 O -0.08591(19) 0.42689(18) 0.79316(13) 0.0420(5) Uani 1 1 d . . . . .
C1 C 0.3623(2) 0.86312(16) 0.64251(13) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.3393(2) 0.93166(17) 0.55471(13) 0.0172(4) Uani 1 1 d . . . . .
H2 H 0.408056 0.943562 0.511670 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1948(2) 0.97852(17) 0.54387(14) 0.0184(4) Uani 1 1 d . . . . .
H3 H 0.150435 1.027622 0.492061 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1279(2) 0.93975(17) 0.62334(14) 0.0182(4) Uani 1 1 d . . . . .
H4 H 0.031345 0.958408 0.633755 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2305(2) 0.86801(17) 0.68474(13) 0.0162(4) Uani 1 1 d . . . . .
H5 H 0.214581 0.830204 0.743131 0.019 Uiso 1 1 calc R U . . .
C6 C 0.2287(2) 0.63687(16) 0.60935(13) 0.0160(4) Uani 1 1 d . . . . .
C7 C 0.0921(2) 0.69390(17) 0.57644(14) 0.0187(4) Uani 1 1 d . . . . .
H7 H 0.007897 0.691418 0.607508 0.022 Uiso 1 1 calc R U . . .
C8 C 0.1057(2) 0.75493(18) 0.48861(14) 0.0203(4) Uani 1 1 d . . . . .
H8 H 0.031484 0.800632 0.451014 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2478(2) 0.73646(18) 0.46644(13) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.284899 0.767289 0.411603 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3256(2) 0.66352(17) 0.54070(13) 0.0176(4) Uani 1 1 d . . . . .
H10 H 0.423470 0.637316 0.544205 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6716(2) 0.69208(17) 0.60431(13) 0.0167(4) Uani 1 1 d . . . . .
C12 C 0.7266(2) 0.57802(18) 0.62034(15) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.711771 0.529078 0.674716 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8036(2) 0.5362(2) 0.55599(17) 0.0260(5) Uani 1 1 d . . . . .
H13 H 0.842929 0.458539 0.566845 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8230(2) 0.6073(2) 0.47626(16) 0.0259(5) Uani 1 1 d . . . . .
H14 H 0.874252 0.578148 0.432106 0.031 Uiso 1 1 calc R U . . .
C15 C 0.7678(2) 0.7210(2) 0.46069(14) 0.0237(4) Uani 1 1 d . . . . .
H15 H 0.781454 0.769559 0.405885 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6928(2) 0.76415(18) 0.52474(14) 0.0200(4) Uani 1 1 d . . . . .
H16 H 0.656171 0.842240 0.514384 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5940(2) 0.75890(18) 0.82521(13) 0.0181(4) Uani 1 1 d . . . . .
C18 C 0.5488(3) 0.8572(2) 0.85269(15) 0.0260(5) Uani 1 1 d . . . . .
H18 H 0.502207 0.922530 0.812443 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5725(3) 0.8592(2) 0.94004(17) 0.0369(6) Uani 1 1 d . . . . .
H19 H 0.541393 0.926072 0.959587 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6411(3) 0.7645(2) 0.99842(16) 0.0353(6) Uani 1 1 d . . . . .
H20 H 0.656701 0.766423 1.057933 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6868(3) 0.6671(2) 0.97054(16) 0.0323(5) Uani 1 1 d . . . . .
H21 H 0.734956 0.602506 1.010752 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6629(2) 0.6632(2) 0.88389(15) 0.0258(5) Uani 1 1 d . . . . .
H22 H 0.693247 0.595818 0.864852 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2138(2) 0.61763(17) 0.84396(13) 0.0191(4) Uani 1 1 d . . . . .
C24 C 0.3087(3) 0.6189(2) 0.90968(14) 0.0251(5) Uani 1 1 d . . . . .
H24 H 0.404775 0.589363 0.906214 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2616(3) 0.6637(2) 0.98045(17) 0.0383(6) Uani 1 1 d . . . . .
H25 H 0.325343 0.663563 1.026206 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1223(4) 0.7085(3) 0.9845(2) 0.0460(8) Uani 1 1 d . . . . .
H26 H 0.090521 0.738781 1.033185 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0291(3) 0.7095(3) 0.9179(2) 0.0429(7) Uani 1 1 d . . . . .
H27 H -0.066125 0.742240 0.920336 0.051 Uiso 1 1 calc R U . . .
C28 C 0.0733(2) 0.6630(2) 0.84760(17) 0.0287(5) Uani 1 1 d . . . . .
H28 H 0.008724 0.662145 0.802585 0.034 Uiso 1 1 calc R U . . .
C29 C 0.4078(2) 0.38763(17) 0.75926(13) 0.0183(4) Uani 1 1 d . . . . .
C30 C 0.5458(2) 0.36912(19) 0.78964(15) 0.0227(4) Uani 1 1 d . . . . .
H30 H 0.584832 0.429098 0.802404 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6263(3) 0.2628(2) 0.80124(17) 0.0287(5) Uani 1 1 d . . . . .
H31 H 0.720281 0.249798 0.822532 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5699(3) 0.1754(2) 0.78182(17) 0.0318(5) Uani 1 1 d . . . . .
H32 H 0.625725 0.103096 0.788568 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4310(3) 0.1940(2) 0.75236(17) 0.0316(5) Uani 1 1 d . . . . .
H33 H 0.392108 0.133856 0.739748 0.038 Uiso 1 1 calc R U . . .
C34 C 0.3493(2) 0.29979(19) 0.74137(15) 0.0245(4) Uani 1 1 d . . . . .
H34 H 0.254464 0.312205 0.721865 0.029 Uiso 1 1 calc R U . . .
C1S C 1.0243(3) 1.0287(2) 0.82075(17) 0.0328(5) Uani 1 1 d . . . . .
H1S H 1.013154 0.974931 0.783433 0.039 Uiso 1 1 calc R U . . .
Cl1S Cl 1.00561(8) 1.16509(6) 0.75222(5) 0.04514(16) Uani 1 1 d . . . . .
Cl2S Cl 1.19293(7) 0.98928(8) 0.87153(5) 0.04808(18) Uani 1 1 d . . . . .
Cl3S Cl 0.89654(7) 1.02064(7) 0.89987(4) 0.04270(16) 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
Sb1 O1 1.9551(14) . ?
Sb1 C1 2.0771(19) . ?
Sb1 C17 2.096(2) . ?
Sb1 C11 2.096(2) . ?
Sb1 O2 2.3038(14) . ?
Sb2 O1 1.9732(14) . ?
Sb2 C6 2.0807(19) . ?
Sb2 C23 2.101(2) . ?
Sb2 C29 2.107(2) . ?
Sb2 O5 2.2454(15) . ?
Fe1 C1 2.024(2) . ?
Fe1 C2 2.030(2) . ?
Fe1 C6 2.034(2) . ?
Fe1 C10 2.044(2) . ?
Fe1 C5 2.046(2) . ?
Fe1 C7 2.050(2) . ?
Fe1 C3 2.055(2) . ?
Fe1 C8 2.055(2) . ?
Fe1 C9 2.059(2) . ?
Fe1 C4 2.068(2) . ?
N1 O4 1.230(2) . ?
N1 O3 1.233(2) . ?
N1 O2 1.310(2) . ?
N2 O6 1.221(2) . ?
N2 O7 1.222(3) . ?
N2 O5 1.326(2) . ?
C1 C2 1.435(3) . ?
C1 C5 1.436(3) . ?
C2 C3 1.422(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(3) . ?
C6 C10 1.441(3) . ?
C7 C8 1.424(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C16 1.391(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 C22 1.392(3) . ?
C18 C19 1.393(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 C28 1.393(3) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 C34 1.394(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C1S Cl3S 1.745(3) . ?
C1S Cl1S 1.763(3) . ?
C1S Cl2S 1.769(3) . ?
C1S H1S 1.0000 . ?

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
O1 Sb1 C1 100.48(7) . . ?
O1 Sb1 C17 92.88(7) . . ?
C1 Sb1 C17 114.53(8) . . ?
O1 Sb1 C11 94.13(7) . . ?
C1 Sb1 C11 114.31(8) . . ?
C17 Sb1 C11 128.30(8) . . ?
O1 Sb1 O2 177.37(6) . . ?
C1 Sb1 O2 78.98(6) . . ?
C17 Sb1 O2 85.04(7) . . ?
C11 Sb1 O2 88.42(7) . . ?
O1 Sb2 C6 95.31(7) . . ?
O1 Sb2 C23 93.79(7) . . ?
C6 Sb2 C23 120.06(8) . . ?
O1 Sb2 C29 90.59(7) . . ?
C6 Sb2 C29 118.76(8) . . ?
C23 Sb2 C29 120.23(8) . . ?
O1 Sb2 O5 175.10(6) . . ?
C6 Sb2 O5 79.80(7) . . ?
C23 Sb2 O5 88.57(7) . . ?
C29 Sb2 O5 91.93(7) . . ?
C1 Fe1 C2 41.48(8) . . ?
C1 Fe1 C6 115.27(8) . . ?
C2 Fe1 C6 146.45(8) . . ?
C1 Fe1 C10 108.55(8) . . ?
C2 Fe1 C10 113.52(8) . . ?
C6 Fe1 C10 41.38(8) . . ?
C1 Fe1 C5 41.31(8) . . ?
C2 Fe1 C5 69.42(8) . . ?
C6 Fe1 C5 110.01(8) . . ?
C10 Fe1 C5 133.73(8) . . ?
C1 Fe1 C7 147.49(8) . . ?
C2 Fe1 C7 170.56(8) . . ?
C6 Fe1 C7 41.10(8) . . ?
C10 Fe1 C7 69.17(8) . . ?
C5 Fe1 C7 115.83(8) . . ?
C1 Fe1 C3 68.82(8) . . ?
C2 Fe1 C3 40.75(8) . . ?
C6 Fe1 C3 172.38(8) . . ?
C10 Fe1 C3 144.98(8) . . ?
C5 Fe1 C3 68.38(8) . . ?
C7 Fe1 C3 132.19(8) . . ?
C1 Fe1 C8 170.85(8) . . ?
C2 Fe1 C8 130.88(8) . . ?
C6 Fe1 C8 68.58(8) . . ?
C10 Fe1 C8 68.36(9) . . ?
C5 Fe1 C8 146.80(9) . . ?
C7 Fe1 C8 40.60(8) . . ?
C3 Fe1 C8 108.41(8) . . ?
C1 Fe1 C9 131.97(9) . . ?
C2 Fe1 C9 107.27(8) . . ?
C6 Fe1 C9 68.83(8) . . ?
C10 Fe1 C9 40.72(8) . . ?
C5 Fe1 C9 172.61(9) . . ?
C7 Fe1 C9 68.45(8) . . ?
C3 Fe1 C9 113.76(8) . . ?
C8 Fe1 C9 40.25(9) . . ?
C1 Fe1 C4 68.74(8) . . ?
C2 Fe1 C4 68.61(8) . . ?
C6 Fe1 C4 133.81(8) . . ?
C10 Fe1 C4 173.60(8) . . ?
C5 Fe1 C4 40.53(8) . . ?
C7 Fe1 C4 109.76(8) . . ?
C3 Fe1 C4 40.30(8) . . ?
C8 Fe1 C4 115.23(9) . . ?
C9 Fe1 C4 145.33(8) . . ?
Sb1 O1 Sb2 141.81(8) . . ?
O4 N1 O3 123.49(18) . . ?
O4 N1 O2 117.62(17) . . ?
O3 N1 O2 118.89(17) . . ?
N1 O2 Sb1 116.42(11) . . ?
O6 N2 O7 124.69(19) . . ?
O6 N2 O5 118.50(18) . . ?
O7 N2 O5 116.81(18) . . ?
N2 O5 Sb2 120.56(12) . . ?
C2 C1 C5 107.87(17) . . ?
C2 C1 Fe1 69.49(11) . . ?
C5 C1 Fe1 70.17(11) . . ?
C2 C1 Sb1 127.93(15) . . ?
C5 C1 Sb1 123.46(14) . . ?
Fe1 C1 Sb1 118.20(9) . . ?
C3 C2 C1 107.54(17) . . ?
C3 C2 Fe1 70.57(11) . . ?
C1 C2 Fe1 69.03(11) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 125.7 . . ?
C4 C3 C2 108.70(18) . . ?
C4 C3 Fe1 70.34(12) . . ?
C2 C3 Fe1 68.69(11) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 108.18(18) . . ?
C3 C4 Fe1 69.36(12) . . ?
C5 C4 Fe1 68.91(11) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 127.4 . . ?
C4 C5 C1 107.72(17) . . ?
C4 C5 Fe1 70.56(12) . . ?
C1 C5 Fe1 68.52(11) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.3 . . ?
C7 C6 C10 107.88(17) . . ?
C7 C6 Fe1 70.05(11) . . ?
C10 C6 Fe1 69.67(11) . . ?
C7 C6 Sb2 128.71(15) . . ?
C10 C6 Sb2 122.65(14) . . ?
Fe1 C6 Sb2 118.01(9) . . ?
C8 C7 C6 107.43(18) . . ?
C8 C7 Fe1 69.90(12) . . ?
C6 C7 Fe1 68.85(11) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe1 C7 H7 126.5 . . ?
C9 C8 C7 108.95(18) . . ?
C9 C8 Fe1 70.02(12) . . ?
C7 C8 Fe1 69.51(11) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
Fe1 C8 H8 126.5 . . ?
C8 C9 C10 108.20(18) . . ?
C8 C9 Fe1 69.73(12) . . ?
C10 C9 Fe1 69.06(11) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.9 . . ?
C9 C10 C6 107.54(18) . . ?
C9 C10 Fe1 70.22(12) . . ?
C6 C10 Fe1 68.96(11) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C12 C11 C16 120.56(19) . . ?
C12 C11 Sb1 119.47(15) . . ?
C16 C11 Sb1 119.77(15) . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 119.4(2) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C18 C17 C22 120.6(2) . . ?
C18 C17 Sb1 118.63(15) . . ?
C22 C17 Sb1 120.59(16) . . ?
C17 C18 C19 119.2(2) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 119.4(2) . . ?
C21 C22 H22 120.3 . . ?
C17 C22 H22 120.3 . . ?
C24 C23 C28 120.7(2) . . ?
C24 C23 Sb2 117.31(16) . . ?
C28 C23 Sb2 121.96(17) . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 119.0(2) . . ?
C27 C28 H28 120.5 . . ?
C23 C28 H28 120.5 . . ?
C30 C29 C34 120.5(2) . . ?
C30 C29 Sb2 118.25(15) . . ?
C34 C29 Sb2 121.26(16) . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 119.3(2) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
Cl3S C1S Cl1S 111.12(15) . . ?
Cl3S C1S Cl2S 110.52(14) . . ?
Cl1S C1S Cl2S 110.13(15) . . ?
Cl3S C1S H1S 108.3 . . ?
Cl1S C1S H1S 108.3 . . ?
Cl2S C1S H1S 108.3 . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_ja39c
_database_code_depnum_ccdc_archive 'CCDC 2219059'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Cl2 Fe O9 Sb2, C H2 Cl2'
_chemical_formula_sum            'C35 H30 Cl4 Fe O9 Sb2'
_chemical_formula_weight         1035.74

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.6555(6)
_cell_length_b                   10.0924(3)
_cell_length_c                   19.8006(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.8640(10)
_cell_angle_gamma                90
_cell_volume                     3645.34(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.212
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            53290
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8366
_reflns_number_gt                7666
_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       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²+5.8721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8366
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0468
_refine_ls_wR_factor_gt          0.0450
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Sb1 Sb 0.28709(2) 0.46161(2) 0.36308(2) 0.01342(4) Uani 1 1 d . . . . .
Sb2 Sb 0.17266(2) 0.18208(2) 0.37424(2) 0.01382(4) Uani 1 1 d . . . . .
Fe1 Fe 0.36507(2) 0.17226(3) 0.46128(2) 0.01361(6) Uani 1 1 d . . . . .
Cl1 Cl 0.38774(3) 0.72326(5) 0.33122(3) 0.01754(10) Uani 1 1 d . . . . .
Cl2 Cl 0.07098(3) -0.10106(6) 0.35582(3) 0.02869(13) Uani 1 1 d . . . . .
O1 O 0.20200(8) 0.36279(15) 0.36224(8) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.39140(8) 0.58634(15) 0.36045(9) 0.0197(3) Uani 1 1 d . . . . .
O3 O 0.37437(11) 0.71520(18) 0.25555(9) 0.0314(4) Uani 1 1 d . . . . .
O4 O 0.32986(10) 0.79216(18) 0.34350(11) 0.0328(4) Uani 1 1 d . . . . .
O5 O 0.45708(9) 0.78409(18) 0.37006(10) 0.0292(4) Uani 1 1 d . . . . .
O6 O 0.14199(9) -0.03264(16) 0.39767(9) 0.0230(3) Uani 1 1 d . . . . .
O7 O 0.02570(10) -0.0103(2) 0.30296(10) 0.0359(4) Uani 1 1 d . . . . .
O8 O 0.03874(16) -0.1337(3) 0.40682(13) 0.0818(11) Uani 1 1 d . . . . .
O9 O 0.08693(13) -0.2141(2) 0.32188(13) 0.0549(6) Uani 1 1 d . . . . .
C1 C 0.36775(11) 0.3170(2) 0.39102(11) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.36022(12) 0.1904(2) 0.35620(11) 0.0161(4) Uani 1 1 d . . . . .
H2 H 0.320967 0.163449 0.313300 0.019 Uiso 1 1 calc R U . . .
C3 C 0.42202(12) 0.1123(2) 0.39735(12) 0.0185(4) Uani 1 1 d . . . . .
H3 H 0.431169 0.023803 0.386728 0.022 Uiso 1 1 calc R U . . .
C4 C 0.46777(12) 0.1894(2) 0.45713(12) 0.0188(4) Uani 1 1 d . . . . .
H4 H 0.512783 0.161192 0.493141 0.023 Uiso 1 1 calc R U . . .
C5 C 0.43486(12) 0.3157(2) 0.45395(12) 0.0178(4) Uani 1 1 d . . . . .
H5 H 0.453749 0.386477 0.487334 0.021 Uiso 1 1 calc R U . . .
C6 C 0.26485(11) 0.1331(2) 0.46422(11) 0.0155(4) Uani 1 1 d . . . . .
C7 C 0.30778(12) 0.0143(2) 0.47874(12) 0.0179(4) Uani 1 1 d . . . . .
H7 H 0.295993 -0.065435 0.451306 0.021 Uiso 1 1 calc R U . . .
C8 C 0.37134(12) 0.0382(2) 0.54195(12) 0.0204(5) Uani 1 1 d . . . . .
H8 H 0.409752 -0.023485 0.563993 0.025 Uiso 1 1 calc R U . . .
C9 C 0.36812(12) 0.1691(2) 0.56681(12) 0.0203(5) Uani 1 1 d . . . . .
H9 H 0.403719 0.209502 0.608288 0.024 Uiso 1 1 calc R U . . .
C10 C 0.30250(12) 0.2293(2) 0.51900(11) 0.0171(4) Uani 1 1 d . . . . .
H10 H 0.286474 0.316938 0.522570 0.021 Uiso 1 1 calc R U . . .
C11 C 0.29087(12) 0.5841(2) 0.44993(11) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.35745(13) 0.6248(2) 0.50184(12) 0.0220(5) Uani 1 1 d . . . . .
H12 H 0.402105 0.606713 0.495453 0.026 Uiso 1 1 calc R U . . .
C13 C 0.35781(15) 0.6921(2) 0.56295(13) 0.0278(5) Uani 1 1 d . . . . .
H13 H 0.403056 0.717742 0.599521 0.033 Uiso 1 1 calc R U . . .
C14 C 0.29255(16) 0.7222(2) 0.57095(13) 0.0305(6) Uani 1 1 d . . . . .
H14 H 0.293165 0.768247 0.613005 0.037 Uiso 1 1 calc R U . . .
C15 C 0.22640(16) 0.6854(3) 0.51794(14) 0.0297(6) Uani 1 1 d . . . . .
H15 H 0.181753 0.709202 0.522935 0.036 Uiso 1 1 calc R U . . .
C16 C 0.22485(13) 0.6138(2) 0.45752(13) 0.0223(5) Uani 1 1 d . . . . .
H16 H 0.179559 0.585594 0.421963 0.027 Uiso 1 1 calc R U . . .
C17 C 0.23448(12) 0.5165(2) 0.25406(11) 0.0159(4) Uani 1 1 d . . . . .
C18 C 0.16565(13) 0.5742(2) 0.23478(13) 0.0212(5) Uani 1 1 d . . . . .
H18 H 0.147135 0.597616 0.271162 0.025 Uiso 1 1 calc R U . . .
C19 C 0.12430(13) 0.5974(3) 0.16205(13) 0.0255(5) Uani 1 1 d . . . . .
H19 H 0.077335 0.637445 0.148327 0.031 Uiso 1 1 calc R U . . .
C20 C 0.15150(14) 0.5622(2) 0.10942(13) 0.0256(5) Uani 1 1 d . . . . .
H20 H 0.122839 0.577711 0.059552 0.031 Uiso 1 1 calc R U . . .
C21 C 0.21997(14) 0.5046(2) 0.12861(13) 0.0251(5) Uani 1 1 d . . . . .
H21 H 0.238018 0.480888 0.091933 0.030 Uiso 1 1 calc R U . . .
C22 C 0.26263(13) 0.4812(2) 0.20162(12) 0.0196(4) Uani 1 1 d . . . . .
H22 H 0.309807 0.442027 0.215249 0.024 Uiso 1 1 calc R U . . .
C23 C 0.17055(11) 0.1125(2) 0.27348(11) 0.0165(4) Uani 1 1 d . . . . .
C24 C 0.19807(12) -0.0125(2) 0.26789(13) 0.0214(5) Uani 1 1 d . . . . .
H24 H 0.208914 -0.074173 0.306723 0.026 Uiso 1 1 calc R U . . .
C25 C 0.20947(13) -0.0458(3) 0.20488(14) 0.0277(5) Uani 1 1 d . . . . .
H25 H 0.228865 -0.130235 0.200698 0.033 Uiso 1 1 calc R U . . .
C26 C 0.19257(15) 0.0443(3) 0.14802(14) 0.0304(6) Uani 1 1 d . . . . .
H26 H 0.201243 0.021874 0.105311 0.036 Uiso 1 1 calc R U . . .
C27 C 0.16309(15) 0.1666(3) 0.15332(13) 0.0287(6) Uani 1 1 d . . . . .
H27 H 0.150142 0.226652 0.113550 0.034 Uiso 1 1 calc R U . . .
C28 C 0.15231(13) 0.2023(2) 0.21635(12) 0.0223(5) Uani 1 1 d . . . . .
H28 H 0.132774 0.286709 0.220314 0.027 Uiso 1 1 calc R U . . .
C29 C 0.08460(11) 0.2547(2) 0.39863(12) 0.0179(4) Uani 1 1 d . . . . .
C30 C 0.04576(13) 0.3625(3) 0.35939(13) 0.0251(5) Uani 1 1 d . . . . .
H30 H 0.055811 0.395937 0.319226 0.030 Uiso 1 1 calc R U . . .
C31 C -0.00781(14) 0.4209(3) 0.37933(16) 0.0328(6) Uani 1 1 d . . . . .
H31 H -0.035742 0.492931 0.351955 0.039 Uiso 1 1 calc R U . . .
C32 C -0.02040(14) 0.3740(3) 0.43899(15) 0.0338(6) Uani 1 1 d . . . . .
H32 H -0.056410 0.415485 0.453148 0.041 Uiso 1 1 calc R U . . .
C33 C 0.01851(14) 0.2680(3) 0.47832(14) 0.0323(6) Uani 1 1 d . . . . .
H33 H 0.009337 0.236811 0.519400 0.039 Uiso 1 1 calc R U . . .
C34 C 0.07139(13) 0.2063(3) 0.45791(12) 0.0238(5) Uani 1 1 d . . . . .
H34 H 0.097932 0.132165 0.484332 0.029 Uiso 1 1 calc R U . . .
C1S C 0.4934(2) 1.0084(4) 0.2568(2) 0.0382(9) Uani 0.752(5) 1 d . . P A 1
H1S1 H 0.523547 1.087650 0.258020 0.046 Uiso 0.752(5) 1 calc R U P A 1
H1S2 H 0.497608 0.990020 0.307352 0.046 Uiso 0.752(5) 1 calc R U P A 1
C2S C 0.4777(6) 1.0363(13) 0.1987(7) 0.0382(9) Uani 0.248(5) 1 d . . P A 2
H2S1 H 0.508346 1.106817 0.230338 0.046 Uiso 0.248(5) 1 calc R U P A 2
H2S2 H 0.473102 1.056570 0.148244 0.046 Uiso 0.248(5) 1 calc R U P A 2
Cl1S Cl 0.52806(4) 0.87634(8) 0.22574(4) 0.04370(17) Uani 1 1 d . . . . .
Cl2S Cl 0.39859(5) 1.04496(8) 0.20208(4) 0.04852(19) 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
Sb1 O1 1.9420(15) . ?
Sb1 C1 2.073(2) . ?
Sb1 C17 2.091(2) . ?
Sb1 C11 2.097(2) . ?
Sb1 O2 2.4228(15) . ?
Sb2 O1 1.9538(15) . ?
Sb2 C6 2.073(2) . ?
Sb2 C29 2.095(2) . ?
Sb2 C23 2.101(2) . ?
Sb2 O6 2.3417(16) . ?
Fe1 C6 2.031(2) . ?
Fe1 C1 2.031(2) . ?
Fe1 C5 2.036(2) . ?
Fe1 C10 2.049(2) . ?
Fe1 C7 2.054(2) . ?
Fe1 C2 2.055(2) . ?
Fe1 C4 2.058(2) . ?
Fe1 C8 2.062(2) . ?
Fe1 C3 2.068(2) . ?
Fe1 C9 2.068(2) . ?
Cl1 O3 1.4238(17) . ?
Cl1 O4 1.4295(18) . ?
Cl1 O5 1.4301(17) . ?
Cl1 O2 1.4895(16) . ?
Cl2 O8 1.417(2) . ?
Cl2 O9 1.417(2) . ?
Cl2 O7 1.426(2) . ?
Cl2 O6 1.5000(16) . ?
C1 C2 1.433(3) . ?
C1 C5 1.438(3) . ?
C2 C3 1.423(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.433(3) . ?
C6 C10 1.438(3) . ?
C7 C8 1.422(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 C22 1.393(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.388(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.382(3) . ?
C29 C30 1.388(3) . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C1S Cl1S 1.712(4) . ?
C1S Cl2S 1.811(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl2S 1.584(12) . ?
C2S Cl1S 1.865(13) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 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
O1 Sb1 C1 102.20(7) . . ?
O1 Sb1 C17 91.95(7) . . ?
C1 Sb1 C17 119.81(8) . . ?
O1 Sb1 C11 94.43(8) . . ?
C1 Sb1 C11 113.98(8) . . ?
C17 Sb1 C11 122.90(8) . . ?
O1 Sb1 O2 178.35(6) . . ?
C1 Sb1 O2 78.61(7) . . ?
C17 Sb1 O2 86.40(7) . . ?
C11 Sb1 O2 86.52(7) . . ?
O1 Sb2 C6 97.11(7) . . ?
O1 Sb2 C29 90.45(8) . . ?
C6 Sb2 C29 114.71(8) . . ?
O1 Sb2 C23 95.69(7) . . ?
C6 Sb2 C23 115.99(8) . . ?
C29 Sb2 C23 127.60(8) . . ?
O1 Sb2 O6 175.87(6) . . ?
C6 Sb2 O6 79.42(7) . . ?
C29 Sb2 O6 88.99(8) . . ?
C23 Sb2 O6 87.89(7) . . ?
C6 Fe1 C1 115.61(8) . . ?
C6 Fe1 C5 145.75(9) . . ?
C1 Fe1 C5 41.42(8) . . ?
C6 Fe1 C10 41.29(9) . . ?
C1 Fe1 C10 110.74(9) . . ?
C5 Fe1 C10 113.59(9) . . ?
C6 Fe1 C7 41.06(9) . . ?
C1 Fe1 C7 146.00(9) . . ?
C5 Fe1 C7 171.82(9) . . ?
C10 Fe1 C7 69.13(9) . . ?
C6 Fe1 C2 111.50(8) . . ?
C1 Fe1 C2 41.05(8) . . ?
C5 Fe1 C2 69.09(9) . . ?
C10 Fe1 C2 136.76(9) . . ?
C7 Fe1 C2 114.70(9) . . ?
C6 Fe1 C4 173.59(9) . . ?
C1 Fe1 C4 68.66(9) . . ?
C5 Fe1 C4 40.58(9) . . ?
C10 Fe1 C4 143.14(9) . . ?
C7 Fe1 C4 132.80(9) . . ?
C2 Fe1 C4 68.19(9) . . ?
C6 Fe1 C8 68.22(8) . . ?
C1 Fe1 C8 173.32(9) . . ?
C5 Fe1 C8 132.40(9) . . ?
C10 Fe1 C8 68.13(9) . . ?
C7 Fe1 C8 40.41(9) . . ?
C2 Fe1 C8 144.06(9) . . ?
C4 Fe1 C8 108.04(9) . . ?
C6 Fe1 C3 135.44(9) . . ?
C1 Fe1 C3 68.48(9) . . ?
C5 Fe1 C3 68.39(9) . . ?
C10 Fe1 C3 176.30(9) . . ?
C7 Fe1 C3 109.36(9) . . ?
C2 Fe1 C3 40.36(8) . . ?
C4 Fe1 C3 40.33(9) . . ?
C8 Fe1 C3 113.10(9) . . ?
C6 Fe1 C9 68.38(9) . . ?
C1 Fe1 C9 134.81(9) . . ?
C5 Fe1 C9 108.43(9) . . ?
C10 Fe1 C9 40.38(8) . . ?
C7 Fe1 C9 68.25(9) . . ?
C2 Fe1 C9 175.68(9) . . ?
C4 Fe1 C9 112.45(9) . . ?
C8 Fe1 C9 40.20(9) . . ?
C3 Fe1 C9 142.68(9) . . ?
O3 Cl1 O4 111.11(12) . . ?
O3 Cl1 O5 110.85(11) . . ?
O4 Cl1 O5 111.05(12) . . ?
O3 Cl1 O2 108.62(10) . . ?
O4 Cl1 O2 108.14(10) . . ?
O5 Cl1 O2 106.91(10) . . ?
O8 Cl2 O9 112.80(19) . . ?
O8 Cl2 O7 110.50(17) . . ?
O9 Cl2 O7 110.92(13) . . ?
O8 Cl2 O6 106.52(12) . . ?
O9 Cl2 O6 107.94(12) . . ?
O7 Cl2 O6 107.92(11) . . ?
Sb1 O1 Sb2 140.40(8) . . ?
Cl1 O2 Sb1 124.87(9) . . ?
Cl2 O6 Sb2 124.87(9) . . ?
C2 C1 C5 107.82(19) . . ?
C2 C1 Fe1 70.38(12) . . ?
C5 C1 Fe1 69.48(12) . . ?
C2 C1 Sb1 124.59(15) . . ?
C5 C1 Sb1 126.95(16) . . ?
Fe1 C1 Sb1 118.47(10) . . ?
C3 C2 C1 107.76(19) . . ?
C3 C2 Fe1 70.30(12) . . ?
C1 C2 Fe1 68.57(12) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.6 . . ?
C4 C3 C2 108.30(19) . . ?
C4 C3 Fe1 69.45(12) . . ?
C2 C3 Fe1 69.34(12) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.9 . . ?
C5 C4 C3 108.53(19) . . ?
C5 C4 Fe1 68.89(12) . . ?
C3 C4 Fe1 70.22(12) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.7 . . ?
C4 C5 C1 107.59(19) . . ?
C4 C5 Fe1 70.53(13) . . ?
C1 C5 Fe1 69.10(12) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe1 C5 H5 125.7 . . ?
C7 C6 C10 108.33(19) . . ?
C7 C6 Fe1 70.34(12) . . ?
C10 C6 Fe1 70.02(12) . . ?
C7 C6 Sb2 129.27(16) . . ?
C10 C6 Sb2 121.80(16) . . ?
Fe1 C6 Sb2 118.41(10) . . ?
C8 C7 C6 107.1(2) . . ?
C8 C7 Fe1 70.09(13) . . ?
C6 C7 Fe1 68.60(12) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
Fe1 C7 H7 126.4 . . ?
C9 C8 C7 109.0(2) . . ?
C9 C8 Fe1 70.14(13) . . ?
C7 C8 Fe1 69.50(12) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
Fe1 C8 H8 126.4 . . ?
C8 C9 C10 108.3(2) . . ?
C8 C9 Fe1 69.66(12) . . ?
C10 C9 Fe1 69.07(12) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 127.0 . . ?
C9 C10 C6 107.34(19) . . ?
C9 C10 Fe1 70.54(12) . . ?
C6 C10 Fe1 68.69(12) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe1 C10 H10 126.0 . . ?
C12 C11 C16 121.0(2) . . ?
C12 C11 Sb1 121.08(17) . . ?
C16 C11 Sb1 117.73(16) . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 118.8(2) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 H16 120.6 . . ?
C18 C17 C22 121.3(2) . . ?
C18 C17 Sb1 116.83(16) . . ?
C22 C17 Sb1 121.39(16) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 118.5(2) . . ?
C17 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C28 C23 C24 121.1(2) . . ?
C28 C23 Sb2 117.59(17) . . ?
C24 C23 Sb2 120.49(16) . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 118.9(2) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C34 C29 C30 120.9(2) . . ?
C34 C29 Sb2 120.30(17) . . ?
C30 C29 Sb2 118.33(16) . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 119.0(2) . . ?
C29 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
Cl1S C1S Cl2S 113.7(2) . . ?
Cl1S C1S H1S1 108.8 . . ?
Cl2S C1S H1S1 108.8 . . ?
Cl1S C1S H1S2 108.8 . . ?
Cl2S C1S H1S2 108.8 . . ?
H1S1 C1S H1S2 107.7 . . ?
Cl2S C2S Cl1S 117.4(7) . . ?
Cl2S C2S H2S1 108.0 . . ?
Cl1S C2S H2S1 108.0 . . ?
Cl2S C2S H2S2 108.0 . . ?
Cl1S C2S H2S2 108.0 . . ?
H2S1 C2S H2S2 107.2 . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_ja2
_database_code_depnum_ccdc_archive 'CCDC 2219060'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H56 Cl4 Fe Ru2 Sb2, C H2 Cl2'
_chemical_formula_sum            'C55 H58 Cl6 Fe Ru2 Sb2'
_chemical_formula_weight         1433.20

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.2480(5)
_cell_length_b                   12.3490(7)
_cell_length_c                   12.7685(7)
_cell_angle_alpha                104.707(2)
_cell_angle_beta                 92.922(2)
_cell_angle_gamma                108.949(2)
_cell_volume                     1319.73(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9732
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    2.178
_shelx_estimated_absorpt_T_min   0.526
_shelx_estimated_absorpt_T_max   0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            25843
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.679
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6008
_reflns_number_gt                5772
_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       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+1.0485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0109(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6008
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0387
_refine_ls_wR_factor_gt          0.0380
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
Ru Ru 0.41447(2) 0.74528(2) 0.57390(2) 0.01084(4) Uani 1 1 d . . . . .
Fe Fe 0.500000 1.000000 1.000000 0.01573(7) Uani 1 2 d S . P . .
Sb1 Sb 0.41806(2) 0.71804(2) 0.76899(2) 0.01175(4) Uani 1 1 d . . . . .
Cl1 Cl 0.59862(5) 0.94106(4) 0.66652(3) 0.02645(9) Uani 1 1 d . . . . .
Cl2 Cl 0.63031(5) 0.67550(4) 0.55879(3) 0.02115(8) Uani 1 1 d . . . . .
C1 C 0.35909(17) 0.84414(14) 0.88789(12) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.33056(18) 0.94467(14) 0.86730(13) 0.0189(3) Uani 1 1 d . . . . .
H2 H 0.341461 0.967054 0.801436 0.023 Uiso 1 1 calc R U . . .
C3 C 0.28326(19) 1.00526(16) 0.96184(15) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.256706 1.074785 0.969935 0.030 Uiso 1 1 calc R U . . .
C4 C 0.28251(19) 0.94406(17) 1.04214(14) 0.0259(4) Uani 1 1 d . . . . .
H4 H 0.255113 0.965373 1.113214 0.031 Uiso 1 1 calc R U . . .
C5 C 0.33004(18) 0.84494(15) 0.99759(13) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.340650 0.789189 1.034068 0.025 Uiso 1 1 calc R U . . .
C11 C 0.24700(17) 0.55510(14) 0.77399(12) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.13928(19) 0.54892(15) 0.84748(13) 0.0197(3) Uani 1 1 d . . . . .
H12 H 0.144181 0.619046 0.902049 0.024 Uiso 1 1 calc R U . . .
C14 C 0.0169(2) 0.33748(16) 0.76085(15) 0.0254(4) Uani 1 1 d . . . . .
H14 H -0.061551 0.263542 0.756400 0.030 Uiso 1 1 calc R U . . .
C13 C 0.0253(2) 0.44040(16) 0.84069(14) 0.0241(3) Uani 1 1 d . . . . .
H13 H -0.047330 0.436516 0.890881 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1226(2) 0.34260(15) 0.68797(14) 0.0233(3) Uani 1 1 d . . . . .
H15 H 0.117019 0.272147 0.633567 0.028 Uiso 1 1 calc R U . . .
C16 C 0.23716(19) 0.45096(15) 0.69423(13) 0.0188(3) Uani 1 1 d . . . . .
H16 H 0.309371 0.454106 0.643763 0.023 Uiso 1 1 calc R U . . .
C17 C 0.61638(18) 0.71159(14) 0.85502(12) 0.0155(3) Uani 1 1 d . . . . .
C18 C 0.76354(18) 0.76846(15) 0.83312(13) 0.0180(3) Uani 1 1 d . . . . .
H18 H 0.775575 0.803045 0.774159 0.022 Uiso 1 1 calc R U . . .
C19 C 0.89301(19) 0.77428(16) 0.89831(13) 0.0218(3) Uani 1 1 d . . . . .
H19 H 0.993576 0.812609 0.883470 0.026 Uiso 1 1 calc R U . . .
C20 C 0.8756(2) 0.72437(17) 0.98467(14) 0.0236(3) Uani 1 1 d . . . . .
H20 H 0.964325 0.729711 1.029459 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7288(2) 0.66649(18) 1.00609(14) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.717255 0.631726 1.064936 0.031 Uiso 1 1 calc R U . . .
C22 C 0.59906(19) 0.65971(16) 0.94102(13) 0.0210(3) Uani 1 1 d . . . . .
H22 H 0.498637 0.619779 0.955091 0.025 Uiso 1 1 calc R U . . .
C31 C 0.36648(18) 0.70519(14) 0.39226(12) 0.0154(3) Uani 1 1 d . . . . .
C32 C 0.33989(18) 0.81081(14) 0.44200(12) 0.0169(3) Uani 1 1 d . . . . .
H32 H 0.387998 0.880751 0.420499 0.020 Uiso 1 1 calc R U . . .
C33 C 0.24124(18) 0.81467(15) 0.52470(13) 0.0186(3) Uani 1 1 d . . . . .
H33 H 0.228414 0.888038 0.559372 0.022 Uiso 1 1 calc R U . . .
C34 C 0.16275(18) 0.71146(16) 0.55563(13) 0.0191(3) Uani 1 1 d . . . . .
C35 C 0.19145(18) 0.60428(15) 0.50605(13) 0.0179(3) Uani 1 1 d . . . . .
H35 H 0.141440 0.533830 0.526277 0.022 Uiso 1 1 calc R U . . .
C36 C 0.29281(18) 0.60174(14) 0.42767(12) 0.0161(3) Uani 1 1 d . . . . .
H36 H 0.312848 0.530243 0.397640 0.019 Uiso 1 1 calc R U . . .
C37 C 0.4765(2) 0.69770(16) 0.30911(13) 0.0220(3) Uani 1 1 d . . . . .
H37 H 0.535705 0.648296 0.327031 0.026 Uiso 1 1 calc R U . . .
C38 C 0.5929(3) 0.8173(2) 0.3118(2) 0.0433(5) Uani 1 1 d . . . . .
H38A H 0.539762 0.865074 0.286807 0.065 Uiso 1 1 calc R U . . .
H38B H 0.668818 0.805048 0.263547 0.065 Uiso 1 1 calc R U . . .
H38C H 0.645839 0.859287 0.386779 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3841(3) 0.6314(3) 0.19561(16) 0.0466(6) Uani 1 1 d . . . . .
H39A H 0.329002 0.679510 0.173477 0.070 Uiso 1 1 calc R U . . .
H39B H 0.309420 0.554661 0.197093 0.070 Uiso 1 1 calc R U . . .
H39C H 0.454469 0.617252 0.143204 0.070 Uiso 1 1 calc R U . . .
C40 C 0.0520(2) 0.71376(19) 0.63772(14) 0.0288(4) Uani 1 1 d . . . . .
H40A H 0.084908 0.793652 0.689897 0.043 Uiso 1 1 calc R U . . .
H40B H 0.050925 0.654975 0.677062 0.043 Uiso 1 1 calc R U . . .
H40C H -0.051956 0.694155 0.599694 0.043 Uiso 1 1 calc R U . . .
C1S C 1.0767(5) 1.0252(4) 0.4154(4) 0.0358(9) Uiso 0.5 1 d . . P . .
H1S H 1.155295 0.986447 0.413144 0.043 Uiso 0.5 1 d R U P . .
H2S H 1.131374 1.112743 0.438620 0.043 Uiso 0.5 1 d R U P . .
Cl1S Cl 0.95766(11) 0.98594(9) 0.51288(8) 0.03029(19) Uani 0.5 1 d . . P . .
Cl2S Cl 0.97383(11) 0.98249(9) 0.28252(8) 0.03238(19) Uani 0.5 1 d . . 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
Ru C36 2.1689(15) . ?
Ru C35 2.1807(15) . ?
Ru C33 2.1811(15) . ?
Ru C32 2.2143(15) . ?
Ru C34 2.2162(15) . ?
Ru C31 2.2339(15) . ?
Ru Cl1 2.4110(4) . ?
Ru Cl2 2.4158(4) . ?
Ru Sb1 2.5968(2) . ?
Fe C5 2.0368(17) 2_677 ?
Fe C5 2.0368(17) . ?
Fe C4 2.0516(17) 2_677 ?
Fe C4 2.0516(17) . ?
Fe C1 2.0576(15) . ?
Fe C1 2.0576(15) 2_677 ?
Fe C2 2.0589(15) 2_677 ?
Fe C2 2.0589(15) . ?
Fe C3 2.0640(16) 2_677 ?
Fe C3 2.0641(16) . ?
Sb1 C1 2.1125(15) . ?
Sb1 C17 2.1239(15) . ?
Sb1 C11 2.1363(15) . ?
C1 C2 1.432(2) . ?
C1 C5 1.438(2) . ?
C2 C3 1.420(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C11 C16 1.396(2) . ?
C11 C12 1.400(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C14 C15 1.381(3) . ?
C14 C13 1.389(3) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.393(2) . ?
C17 C22 1.397(2) . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C32 1.403(2) . ?
C31 C36 1.435(2) . ?
C31 C37 1.514(2) . ?
C32 C33 1.432(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.429(2) . ?
C34 C40 1.504(2) . ?
C35 C36 1.407(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.510(3) . ?
C37 C39 1.522(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C1S Cl1S 1.012(5) 2_776 ?
C1S Cl1S 1.760(5) . ?
C1S Cl2S 1.765(5) . ?
C1S H1S 0.9897 . ?
C1S H2S 0.9897 . ?
Cl1S Cl1S 0.8658(18) 2_776 ?

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
C36 Ru C35 37.75(6) . . ?
C36 Ru C33 80.48(6) . . ?
C35 Ru C33 67.79(6) . . ?
C36 Ru C32 67.37(6) . . ?
C35 Ru C32 79.86(6) . . ?
C33 Ru C32 38.02(6) . . ?
C36 Ru C34 68.47(6) . . ?
C35 Ru C34 37.93(6) . . ?
C33 Ru C34 37.42(6) . . ?
C32 Ru C34 67.98(6) . . ?
C36 Ru C31 38.01(6) . . ?
C35 Ru C31 68.23(6) . . ?
C33 Ru C31 67.92(6) . . ?
C32 Ru C31 36.77(6) . . ?
C34 Ru C31 80.81(6) . . ?
C36 Ru Cl1 152.49(4) . . ?
C35 Ru Cl1 159.06(5) . . ?
C33 Ru Cl1 93.67(5) . . ?
C32 Ru Cl1 91.48(4) . . ?
C34 Ru Cl1 121.13(5) . . ?
C31 Ru Cl1 114.96(4) . . ?
C36 Ru Cl2 88.25(4) . . ?
C35 Ru Cl2 113.55(5) . . ?
C33 Ru Cl2 157.44(4) . . ?
C32 Ru Cl2 119.46(4) . . ?
C34 Ru Cl2 151.23(5) . . ?
C31 Ru Cl2 91.22(4) . . ?
Cl1 Ru Cl2 87.336(16) . . ?
C36 Ru Sb1 123.25(4) . . ?
C35 Ru Sb1 95.64(4) . . ?
C33 Ru Sb1 115.98(4) . . ?
C32 Ru Sb1 153.36(4) . . ?
C34 Ru Sb1 92.26(4) . . ?
C31 Ru Sb1 161.25(4) . . ?
Cl1 Ru Sb1 83.553(11) . . ?
Cl2 Ru Sb1 86.541(10) . . ?
C5 Fe C5 180.0 2_677 . ?
C5 Fe C4 40.86(7) 2_677 2_677 ?
C5 Fe C4 139.14(7) . 2_677 ?
C5 Fe C4 139.14(7) 2_677 . ?
C5 Fe C4 40.86(7) . . ?
C4 Fe C4 180.0 2_677 . ?
C5 Fe C1 138.89(6) 2_677 . ?
C5 Fe C1 41.11(6) . . ?
C4 Fe C1 111.28(6) 2_677 . ?
C4 Fe C1 68.72(6) . . ?
C5 Fe C1 41.11(6) 2_677 2_677 ?
C5 Fe C1 138.89(6) . 2_677 ?
C4 Fe C1 68.72(6) 2_677 2_677 ?
C4 Fe C1 111.28(6) . 2_677 ?
C1 Fe C1 180.00(8) . 2_677 ?
C5 Fe C2 68.56(7) 2_677 2_677 ?
C5 Fe C2 111.44(7) . 2_677 ?
C4 Fe C2 68.04(7) 2_677 2_677 ?
C4 Fe C2 111.96(7) . 2_677 ?
C1 Fe C2 139.28(6) . 2_677 ?
C1 Fe C2 40.72(6) 2_677 2_677 ?
C5 Fe C2 111.44(7) 2_677 . ?
C5 Fe C2 68.56(7) . . ?
C4 Fe C2 111.96(7) 2_677 . ?
C4 Fe C2 68.04(7) . . ?
C1 Fe C2 40.72(6) . . ?
C1 Fe C2 139.28(6) 2_677 . ?
C2 Fe C2 180.0 2_677 . ?
C5 Fe C3 68.38(7) 2_677 2_677 ?
C5 Fe C3 111.62(7) . 2_677 ?
C4 Fe C3 40.33(8) 2_677 2_677 ?
C4 Fe C3 139.67(8) . 2_677 ?
C1 Fe C3 111.64(6) . 2_677 ?
C1 Fe C3 68.36(6) 2_677 2_677 ?
C2 Fe C3 40.29(7) 2_677 2_677 ?
C2 Fe C3 139.71(7) . 2_677 ?
C5 Fe C3 111.62(7) 2_677 . ?
C5 Fe C3 68.38(7) . . ?
C4 Fe C3 139.67(8) 2_677 . ?
C4 Fe C3 40.33(8) . . ?
C1 Fe C3 68.36(6) . . ?
C1 Fe C3 111.64(6) 2_677 . ?
C2 Fe C3 139.71(6) 2_677 . ?
C2 Fe C3 40.29(7) . . ?
C3 Fe C3 180.0 2_677 . ?
C1 Sb1 C17 101.74(6) . . ?
C1 Sb1 C11 100.93(6) . . ?
C17 Sb1 C11 101.03(6) . . ?
C1 Sb1 Ru 115.65(4) . . ?
C17 Sb1 Ru 122.15(4) . . ?
C11 Sb1 Ru 112.37(4) . . ?
C2 C1 C5 106.98(14) . . ?
C2 C1 Fe 69.69(9) . . ?
C5 C1 Fe 68.67(9) . . ?
C2 C1 Sb1 123.50(11) . . ?
C5 C1 Sb1 129.41(12) . . ?
Fe C1 Sb1 129.64(7) . . ?
C3 C2 C1 108.56(15) . . ?
C3 C2 Fe 70.05(9) . . ?
C1 C2 Fe 69.59(9) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 126.2 . . ?
C4 C3 C2 108.21(15) . . ?
C4 C3 Fe 69.36(10) . . ?
C2 C3 Fe 69.66(9) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 126.7 . . ?
C3 C4 C5 108.14(15) . . ?
C3 C4 Fe 70.31(10) . . ?
C5 C4 Fe 69.01(9) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 108.10(16) . . ?
C4 C5 Fe 70.13(10) . . ?
C1 C5 Fe 70.22(9) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 125.3 . . ?
C16 C11 C12 118.93(15) . . ?
C16 C11 Sb1 117.25(11) . . ?
C12 C11 Sb1 123.68(12) . . ?
C13 C12 C11 120.09(16) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C15 C14 C13 120.04(16) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C14 120.33(16) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C14 C15 C16 119.99(16) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.62(15) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 C22 120.07(14) . . ?
C18 C17 Sb1 120.41(11) . . ?
C22 C17 Sb1 119.23(11) . . ?
C17 C18 C19 119.56(15) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.27(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.32(15) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.76(16) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 120.02(15) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C32 C31 C36 117.86(14) . . ?
C32 C31 C37 123.20(15) . . ?
C36 C31 C37 118.82(14) . . ?
C32 C31 Ru 70.85(9) . . ?
C36 C31 Ru 68.54(8) . . ?
C37 C31 Ru 128.72(11) . . ?
C31 C32 C33 120.93(15) . . ?
C31 C32 Ru 72.37(9) . . ?
C33 C32 Ru 69.74(9) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
Ru C32 H32 131.2 . . ?
C34 C33 C32 121.20(15) . . ?
C34 C33 Ru 72.64(9) . . ?
C32 C33 Ru 72.25(9) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
Ru C33 H33 127.9 . . ?
C33 C34 C35 117.81(14) . . ?
C33 C34 C40 121.22(16) . . ?
C35 C34 C40 120.97(16) . . ?
C33 C34 Ru 69.94(9) . . ?
C35 C34 Ru 69.69(9) . . ?
C40 C34 Ru 132.12(11) . . ?
C36 C35 C34 120.87(15) . . ?
C36 C35 Ru 70.67(9) . . ?
C34 C35 Ru 72.38(9) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
Ru C35 H35 130.0 . . ?
C35 C36 C31 121.21(14) . . ?
C35 C36 Ru 71.58(9) . . ?
C31 C36 Ru 73.45(9) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
Ru C36 H36 127.7 . . ?
C38 C37 C31 113.81(16) . . ?
C38 C37 C39 111.75(18) . . ?
C31 C37 C39 109.38(15) . . ?
C38 C37 H37 107.2 . . ?
C31 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1S C1S Cl1S 18.85(15) 2_776 . ?
Cl1S C1S Cl2S 132.0(4) 2_776 . ?
Cl1S C1S Cl2S 113.2(2) . . ?
Cl1S C1S H1S 97.6 2_776 . ?
Cl1S C1S H1S 108.8 . . ?
Cl2S C1S H1S 108.8 . . ?
Cl1S C1S H2S 99.4 2_776 . ?
Cl1S C1S H2S 109.0 . . ?
Cl2S C1S H2S 109.1 . . ?
H1S C1S H2S 107.9 . . ?
Cl1S Cl1S C1S 139.0(3) 2_776 2_776 ?
Cl1S Cl1S C1S 22.19(17) 2_776 . ?
C1S Cl1S C1S 161.15(15) 2_776 . ?

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_js684
_database_code_depnum_ccdc_archive 'CCDC 2219061'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Fe O3 Pd Sb2'
_chemical_formula_sum            'C38 H30 Fe O3 Pd Sb2'
_chemical_formula_weight         940.37

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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.2112(5)
_cell_length_b                   12.0289(6)
_cell_length_c                   14.7499(7)
_cell_angle_alpha                92.786(2)
_cell_angle_beta                 100.6030(10)
_cell_angle_gamma                113.2840(10)
_cell_volume                     1620.92(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.670
_shelx_estimated_absorpt_T_min   0.380
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            41150
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7391
_reflns_number_gt                7248
_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       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+1.2040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7391
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0132
_refine_ls_wR_factor_ref         0.0320
_refine_ls_wR_factor_gt          0.0317
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
Pd1 Pd 0.42424(2) 0.43322(2) 0.32453(2) 0.01388(3) Uani 1 1 d . . . . .
Fe1 Fe 0.82390(2) 0.65134(2) 0.18785(2) 0.01282(4) Uani 1 1 d . . . . .
Sb1 Sb 0.54742(2) 0.35422(2) 0.21718(2) 0.01378(3) Uani 1 1 d . . . . .
Sb2 Sb 0.58801(2) 0.66158(2) 0.34553(2) 0.01412(3) Uani 1 1 d . . . . .
C1 C 0.67624(15) 0.47532(12) 0.13752(10) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.81908(16) 0.49327(13) 0.12551(10) 0.0177(3) Uani 1 1 d . . . . .
H2 H 0.874106 0.449857 0.150926 0.021 Uiso 1 1 calc R U . . .
C3 C 0.86374(16) 0.58788(14) 0.06864(10) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.953755 0.617858 0.049171 0.024 Uiso 1 1 calc R U . . .
C4 C 0.75146(17) 0.62998(14) 0.04585(10) 0.0195(3) Uani 1 1 d . . . . .
H4 H 0.753197 0.692618 0.008649 0.023 Uiso 1 1 calc R U . . .
C5 C 0.63578(15) 0.56154(13) 0.08872(10) 0.0165(3) Uani 1 1 d . . . . .
H5 H 0.547185 0.571218 0.085603 0.020 Uiso 1 1 calc R U . . .
C6 C 0.79039(15) 0.72537(13) 0.30529(10) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.89868(15) 0.67709(13) 0.32906(10) 0.0162(3) Uani 1 1 d . . . . .
H7 H 0.892796 0.614840 0.367417 0.019 Uiso 1 1 calc R U . . .
C8 C 1.01629(15) 0.73831(13) 0.28544(10) 0.0185(3) Uani 1 1 d . . . . .
H8 H 1.102377 0.724333 0.289693 0.022 Uiso 1 1 calc R U . . .
C9 C 0.98163(16) 0.82428(13) 0.23427(10) 0.0196(3) Uani 1 1 d . . . . .
H9 H 1.040890 0.877641 0.198361 0.024 Uiso 1 1 calc R U . . .
C10 C 0.84300(16) 0.81665(13) 0.24608(10) 0.0182(3) Uani 1 1 d . . . . .
H10 H 0.793967 0.863868 0.219362 0.022 Uiso 1 1 calc R U . . .
C11 C 0.41539(15) 0.20491(13) 0.11081(10) 0.0156(3) Uani 1 1 d . . . . .
C12 C 0.27601(16) 0.12813(13) 0.12050(10) 0.0174(3) Uani 1 1 d . . . . .
H12 H 0.243825 0.140571 0.175060 0.021 Uiso 1 1 calc R U . . .
C13 C 0.18429(16) 0.03340(14) 0.05027(11) 0.0214(3) Uani 1 1 d . . . . .
H13 H 0.089279 -0.018388 0.056973 0.026 Uiso 1 1 calc R U . . .
C14 C 0.23018(18) 0.01393(15) -0.02928(11) 0.0250(3) Uani 1 1 d . . . . .
H14 H 0.166903 -0.050761 -0.077138 0.030 Uiso 1 1 calc R U . . .
C15 C 0.36922(19) 0.08945(15) -0.03877(11) 0.0256(3) Uani 1 1 d . . . . .
H15 H 0.401495 0.075730 -0.092989 0.031 Uiso 1 1 calc R U . . .
C16 C 0.46164(17) 0.18519(14) 0.03072(11) 0.0210(3) Uani 1 1 d . . . . .
H16 H 0.556301 0.237108 0.023544 0.025 Uiso 1 1 calc R U . . .
C17 C 0.69702(15) 0.28686(13) 0.28713(10) 0.0159(3) Uani 1 1 d . . . . .
C18 C 0.71840(17) 0.19090(14) 0.24559(11) 0.0212(3) Uani 1 1 d . . . . .
H18 H 0.671482 0.157728 0.182542 0.025 Uiso 1 1 calc R U . . .
C19 C 0.80844(18) 0.14358(15) 0.29638(13) 0.0262(3) Uani 1 1 d . . . . .
H19 H 0.822569 0.077813 0.267967 0.031 Uiso 1 1 calc R U . . .
C20 C 0.87755(18) 0.19180(16) 0.38806(13) 0.0283(4) Uani 1 1 d . . . . .
H20 H 0.939315 0.159356 0.422358 0.034 Uiso 1 1 calc R U . . .
C21 C 0.85677(18) 0.28763(17) 0.43008(12) 0.0271(3) Uani 1 1 d . . . . .
H21 H 0.904145 0.320761 0.493086 0.033 Uiso 1 1 calc R U . . .
C22 C 0.76655(16) 0.33474(14) 0.37965(11) 0.0206(3) Uani 1 1 d . . . . .
H22 H 0.752076 0.400115 0.408390 0.025 Uiso 1 1 calc R U . . .
C23 C 0.63763(16) 0.79877(13) 0.45909(10) 0.0167(3) Uani 1 1 d . . . . .
C24 C 0.77703(16) 0.89269(14) 0.48858(10) 0.0197(3) Uani 1 1 d . . . . .
H24 H 0.853750 0.894105 0.460054 0.024 Uiso 1 1 calc R U . . .
C25 C 0.80380(17) 0.98440(14) 0.55981(11) 0.0233(3) Uani 1 1 d . . . . .
H25 H 0.899073 1.047805 0.580417 0.028 Uiso 1 1 calc R U . . .
C26 C 0.69163(18) 0.98320(14) 0.60059(11) 0.0243(3) Uani 1 1 d . . . . .
H26 H 0.709727 1.046382 0.648641 0.029 Uiso 1 1 calc R U . . .
C27 C 0.55278(18) 0.88989(15) 0.57144(12) 0.0267(3) Uani 1 1 d . . . . .
H27 H 0.476029 0.889388 0.599568 0.032 Uiso 1 1 calc R U . . .
C28 C 0.52568(17) 0.79720(14) 0.50123(11) 0.0227(3) Uani 1 1 d . . . . .
H28 H 0.430858 0.732820 0.481982 0.027 Uiso 1 1 calc R U . . .
C29 C 0.46178(15) 0.72462(13) 0.24697(10) 0.0164(3) Uani 1 1 d . . . . .
C30 C 0.47431(17) 0.84473(14) 0.25596(11) 0.0202(3) Uani 1 1 d . . . . .
H30 H 0.545215 0.903125 0.305347 0.024 Uiso 1 1 calc R U . . .
C31 C 0.38278(18) 0.87870(15) 0.19246(12) 0.0238(3) Uani 1 1 d . . . . .
H31 H 0.391733 0.960530 0.198358 0.029 Uiso 1 1 calc R U . . .
C32 C 0.27846(18) 0.79357(15) 0.12054(11) 0.0239(3) Uani 1 1 d . . . . .
H32 H 0.216264 0.817237 0.077313 0.029 Uiso 1 1 calc R U . . .
C33 C 0.26486(17) 0.67389(15) 0.11167(11) 0.0223(3) Uani 1 1 d . . . . .
H33 H 0.193420 0.615638 0.062407 0.027 Uiso 1 1 calc R U . . .
C34 C 0.35576(16) 0.63944(14) 0.17486(10) 0.0185(3) Uani 1 1 d . . . . .
H34 H 0.345734 0.557310 0.168982 0.022 Uiso 1 1 calc R U . . .
C41 C 0.21455(16) 0.29914(14) 0.32831(11) 0.0202(3) Uani 1 1 d . . . . .
H41 H 0.214087 0.225248 0.343025 0.024 Uiso 1 1 d R U . . .
C42 C 0.24905(16) 0.40344(14) 0.39207(11) 0.0199(3) Uani 1 1 d . . . . .
H42 H 0.280870 0.414644 0.457905 0.024 Uiso 1 1 d R U . . .
C43 C 0.16972(17) 0.47242(14) 0.34894(11) 0.0217(3) Uani 1 1 d . . . . .
C44 C 0.11544(16) 0.30601(15) 0.24449(12) 0.0231(3) Uani 1 1 d . . . . .
O41 O 0.09566(12) 0.41392(11) 0.25872(8) 0.0242(2) Uani 1 1 d . . . . .
O42 O 0.15996(14) 0.56278(11) 0.37828(10) 0.0324(3) Uani 1 1 d . . . . .
O43 O 0.05407(13) 0.23840(12) 0.17337(9) 0.0352(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
Pd1 C42 2.1226(15) . ?
Pd1 C41 2.1240(15) . ?
Pd1 Sb1 2.55416(16) . ?
Pd1 Sb2 2.55603(18) . ?
Fe1 C5 2.0414(14) . ?
Fe1 C7 2.0451(14) . ?
Fe1 C10 2.0483(14) . ?
Fe1 C9 2.0487(14) . ?
Fe1 C2 2.0500(14) . ?
Fe1 C8 2.0528(14) . ?
Fe1 C3 2.0539(15) . ?
Fe1 C1 2.0541(14) . ?
Fe1 C6 2.0541(14) . ?
Fe1 C4 2.0560(14) . ?
Sb1 C1 2.1102(14) . ?
Sb1 C17 2.1295(14) . ?
Sb1 C11 2.1303(14) . ?
Sb2 C6 2.1104(14) . ?
Sb2 C29 2.1308(14) . ?
Sb2 C23 2.1315(14) . ?
C1 C2 1.434(2) . ?
C1 C5 1.437(2) . ?
C2 C3 1.425(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(2) . ?
C6 C7 1.438(2) . ?
C7 C8 1.425(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.393(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.390(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 C22 1.393(2) . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.392(2) . ?
C23 C24 1.395(2) . ?
C24 C25 1.392(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.395(2) . ?
C29 C30 1.396(2) . ?
C30 C31 1.391(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C41 C42 1.413(2) . ?
C41 C44 1.475(2) . ?
C41 H41 0.9235 . ?
C42 C43 1.464(2) . ?
C42 H42 0.9503 . ?
C43 O42 1.198(2) . ?
C43 O41 1.3985(19) . ?
C44 O43 1.195(2) . ?
C44 O41 1.4021(19) . ?

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
C42 Pd1 C41 38.87(6) . . ?
C42 Pd1 Sb1 150.41(4) . . ?
C41 Pd1 Sb1 111.74(4) . . ?
C42 Pd1 Sb2 109.60(4) . . ?
C41 Pd1 Sb2 145.62(4) . . ?
Sb1 Pd1 Sb2 99.646(5) . . ?
C5 Fe1 C7 140.31(6) . . ?
C5 Fe1 C10 113.13(6) . . ?
C7 Fe1 C10 68.72(6) . . ?
C5 Fe1 C9 140.26(6) . . ?
C7 Fe1 C9 68.42(6) . . ?
C10 Fe1 C9 40.73(6) . . ?
C5 Fe1 C2 68.90(6) . . ?
C7 Fe1 C2 112.54(6) . . ?
C10 Fe1 C2 175.47(6) . . ?
C9 Fe1 C2 135.16(6) . . ?
C5 Fe1 C8 178.04(6) . . ?
C7 Fe1 C8 40.69(6) . . ?
C10 Fe1 C8 68.66(6) . . ?
C9 Fe1 C8 40.67(6) . . ?
C2 Fe1 C8 109.25(6) . . ?
C5 Fe1 C3 68.31(6) . . ?
C7 Fe1 C3 139.90(6) . . ?
C10 Fe1 C3 135.67(6) . . ?
C9 Fe1 C3 108.17(6) . . ?
C2 Fe1 C3 40.63(6) . . ?
C8 Fe1 C3 109.90(6) . . ?
C5 Fe1 C1 41.09(6) . . ?
C7 Fe1 C1 112.71(6) . . ?
C10 Fe1 C1 143.19(6) . . ?
C9 Fe1 C1 176.02(6) . . ?
C2 Fe1 C1 40.89(6) . . ?
C8 Fe1 C1 137.82(6) . . ?
C3 Fe1 C1 68.40(6) . . ?
C5 Fe1 C6 112.91(6) . . ?
C7 Fe1 C6 41.07(6) . . ?
C10 Fe1 C6 40.92(6) . . ?
C9 Fe1 C6 68.73(6) . . ?
C2 Fe1 C6 142.73(6) . . ?
C8 Fe1 C6 68.92(6) . . ?
C3 Fe1 C6 176.53(6) . . ?
C1 Fe1 C6 114.76(6) . . ?
C5 Fe1 C4 40.69(6) . . ?
C7 Fe1 C4 178.59(6) . . ?
C10 Fe1 C4 110.11(6) . . ?
C9 Fe1 C4 110.19(6) . . ?
C2 Fe1 C4 68.56(6) . . ?
C8 Fe1 C4 138.35(6) . . ?
C3 Fe1 C4 40.44(6) . . ?
C1 Fe1 C4 68.68(6) . . ?
C6 Fe1 C4 138.48(6) . . ?
C1 Sb1 C17 101.30(5) . . ?
C1 Sb1 C11 99.47(5) . . ?
C17 Sb1 C11 100.74(5) . . ?
C1 Sb1 Pd1 119.01(4) . . ?
C17 Sb1 Pd1 114.15(4) . . ?
C11 Sb1 Pd1 119.04(4) . . ?
C6 Sb2 C29 102.32(5) . . ?
C6 Sb2 C23 99.97(5) . . ?
C29 Sb2 C23 97.09(5) . . ?
C6 Sb2 Pd1 120.79(4) . . ?
C29 Sb2 Pd1 101.43(4) . . ?
C23 Sb2 Pd1 129.50(4) . . ?
C2 C1 C5 107.44(13) . . ?
C2 C1 Fe1 69.40(8) . . ?
C5 C1 Fe1 68.98(8) . . ?
C2 C1 Sb1 128.24(11) . . ?
C5 C1 Sb1 124.24(10) . . ?
Fe1 C1 Sb1 124.27(7) . . ?
C3 C2 C1 107.76(13) . . ?
C3 C2 Fe1 69.83(8) . . ?
C1 C2 Fe1 69.71(8) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 125.9 . . ?
C4 C3 C2 108.74(13) . . ?
C4 C3 Fe1 69.86(8) . . ?
C2 C3 Fe1 69.54(8) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe1 C3 H3 126.6 . . ?
C3 C4 C5 107.83(13) . . ?
C3 C4 Fe1 69.70(8) . . ?
C5 C4 Fe1 69.10(8) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.7 . . ?
C4 C5 C1 108.21(13) . . ?
C4 C5 Fe1 70.21(8) . . ?
C1 C5 Fe1 69.93(8) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 107.11(12) . . ?
C10 C6 Fe1 69.32(8) . . ?
C7 C6 Fe1 69.13(8) . . ?
C10 C6 Sb2 128.07(11) . . ?
C7 C6 Sb2 124.71(10) . . ?
Fe1 C6 Sb2 123.79(7) . . ?
C8 C7 C6 108.53(13) . . ?
C8 C7 Fe1 69.94(8) . . ?
C6 C7 Fe1 69.80(8) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 107.74(13) . . ?
C7 C8 Fe1 69.36(8) . . ?
C9 C8 Fe1 69.51(8) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.6 . . ?
C8 C9 C10 108.45(13) . . ?
C8 C9 Fe1 69.82(8) . . ?
C10 C9 Fe1 69.62(8) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 108.17(13) . . ?
C9 C10 Fe1 69.65(8) . . ?
C6 C10 Fe1 69.76(8) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.2 . . ?
C16 C11 C12 119.45(13) . . ?
C16 C11 Sb1 122.02(11) . . ?
C12 C11 Sb1 118.48(11) . . ?
C13 C12 C11 119.97(14) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.57(14) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.61(14) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.36(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.04(14) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 119.44(14) . . ?
C18 C17 Sb1 121.96(11) . . ?
C22 C17 Sb1 118.42(11) . . ?
C19 C18 C17 119.98(15) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.30(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.10(15) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.71(15) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 120.48(15) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C28 C23 C24 119.70(13) . . ?
C28 C23 Sb2 118.72(11) . . ?
C24 C23 Sb2 121.50(11) . . ?
C25 C24 C23 120.02(14) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.00(14) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.14(14) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.19(15) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.94(14) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C34 C29 C30 119.41(13) . . ?
C34 C29 Sb2 117.92(10) . . ?
C30 C29 Sb2 122.50(11) . . ?
C31 C30 C29 119.88(14) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.28(14) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.08(14) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.90(15) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.44(14) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C42 C41 C44 106.68(13) . . ?
C42 C41 Pd1 70.51(9) . . ?
C44 C41 Pd1 105.09(10) . . ?
C42 C41 H41 126.3 . . ?
C44 C41 H41 121.3 . . ?
Pd1 C41 H41 114.2 . . ?
C41 C42 C43 107.61(13) . . ?
C41 C42 Pd1 70.62(8) . . ?
C43 C42 Pd1 106.42(10) . . ?
C41 C42 H42 128.3 . . ?
C43 C42 H42 119.5 . . ?
Pd1 C42 H42 111.8 . . ?
O42 C43 O41 120.38(14) . . ?
O42 C43 C42 131.31(16) . . ?
O41 C43 C42 108.31(13) . . ?
O43 C44 O41 119.82(15) . . ?
O43 C44 C41 131.90(16) . . ?
O41 C44 C41 108.27(13) . . ?
C43 O41 C44 108.96(12) . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.446
_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_ja60
_database_code_depnum_ccdc_archive 'CCDC 2219062'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H56 Fe2 Pd Sb4, 2(F6 Sb), C3 H6 O'
_chemical_formula_sum            'C71 H62 F12 Fe2 O Pd Sb6'
_chemical_formula_weight         2107.80

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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   21.2838(7)
_cell_length_b                   13.1838(5)
_cell_length_c                   24.6950(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.9740(10)
_cell_angle_gamma                90
_cell_volume                     6778.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9189
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    3.102
_shelx_estimated_absorpt_T_min   0.446
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            34669
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.926
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7777
_reflns_number_gt                7433
_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       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+23.8461P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7777
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0482
_refine_ls_wR_factor_gt          0.0475
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_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
Pd1 Pd 0.500000 0.500000 0.500000 0.01534(5) Uani 1 2 d S . P . .
Fe1 Fe 0.37787(2) 0.55556(2) 0.63889(2) 0.01617(7) Uani 1 1 d . . . . .
Sb1 Sb 0.49012(2) 0.39576(2) 0.58790(2) 0.01657(4) Uani 1 1 d . . . . .
Sb2 Sb 0.38939(2) 0.58454(2) 0.49728(2) 0.01599(4) Uani 1 1 d . . . . .
C1 C 0.46540(11) 0.48848(18) 0.64977(9) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.47229(11) 0.59656(18) 0.65177(10) 0.0216(5) Uani 1 1 d . . . . .
H2 H 0.491697 0.636801 0.627846 0.026 Uiso 1 1 calc R U . . .
C3 C 0.44498(12) 0.6328(2) 0.69581(10) 0.0247(5) Uani 1 1 d . . . . .
H3 H 0.442916 0.701745 0.706559 0.030 Uiso 1 1 calc R U . . .
C4 C 0.42136(12) 0.54870(19) 0.72093(10) 0.0237(5) Uani 1 1 d . . . . .
H4 H 0.400443 0.551799 0.751338 0.028 Uiso 1 1 calc R U . . .
C5 C 0.43398(11) 0.45870(19) 0.69334(9) 0.0204(5) Uani 1 1 d . . . . .
H5 H 0.423557 0.391430 0.702104 0.025 Uiso 1 1 calc R U . . .
C6 C 0.33432(10) 0.57179(18) 0.55837(9) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.32106(11) 0.65766(19) 0.59006(9) 0.0206(5) Uani 1 1 d . . . . .
H7 H 0.331802 0.726223 0.584352 0.025 Uiso 1 1 calc R U . . .
C8 C 0.28900(11) 0.6219(2) 0.63149(10) 0.0250(5) Uani 1 1 d . . . . .
H8 H 0.274608 0.662430 0.658311 0.030 Uiso 1 1 calc R U . . .
C9 C 0.28227(11) 0.5151(2) 0.62576(10) 0.0256(5) Uani 1 1 d . . . . .
H9 H 0.262503 0.471962 0.648156 0.031 Uiso 1 1 calc R U . . .
C10 C 0.31010(11) 0.48327(19) 0.58078(10) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.312204 0.415637 0.568002 0.025 Uiso 1 1 calc R U . . .
C11 C 0.56023(11) 0.29954(18) 0.63629(10) 0.0207(5) Uani 1 1 d . . . . .
C12 C 0.56452(13) 0.1979(2) 0.62214(11) 0.0272(5) Uani 1 1 d . . . . .
H12 H 0.536993 0.171242 0.590037 0.033 Uiso 1 1 calc R U . . .
C13 C 0.60945(15) 0.1356(2) 0.65540(12) 0.0349(6) Uani 1 1 d . . . . .
H13 H 0.612561 0.066178 0.646080 0.042 Uiso 1 1 calc R U . . .
C14 C 0.64953(14) 0.1747(2) 0.70194(12) 0.0369(7) Uani 1 1 d . . . . .
H14 H 0.680352 0.131983 0.724291 0.044 Uiso 1 1 calc R U . . .
C15 C 0.64527(14) 0.2750(2) 0.71626(12) 0.0354(6) Uani 1 1 d . . . . .
H15 H 0.673034 0.301175 0.748372 0.042 Uiso 1 1 calc R U . . .
C16 C 0.60025(12) 0.3381(2) 0.68366(10) 0.0268(5) Uani 1 1 d . . . . .
H16 H 0.596844 0.407102 0.693682 0.032 Uiso 1 1 calc R U . . .
C17 C 0.41414(11) 0.29141(18) 0.56560(10) 0.0212(5) Uani 1 1 d . . . . .
C18 C 0.38298(12) 0.2793(2) 0.51047(10) 0.0261(5) Uani 1 1 d . . . . .
H18 H 0.397001 0.316101 0.482073 0.031 Uiso 1 1 calc R U . . .
C19 C 0.33111(13) 0.2129(2) 0.49735(12) 0.0332(6) Uani 1 1 d . . . . .
H19 H 0.310105 0.203357 0.459828 0.040 Uiso 1 1 calc R U . . .
C20 C 0.31030(14) 0.1612(2) 0.53883(13) 0.0353(6) Uani 1 1 d . . . . .
H20 H 0.274474 0.116864 0.529720 0.042 Uiso 1 1 calc R U . . .
C21 C 0.34103(14) 0.1731(2) 0.59362(13) 0.0338(6) Uani 1 1 d . . . . .
H21 H 0.325890 0.137749 0.621897 0.041 Uiso 1 1 calc R U . . .
C22 C 0.39398(13) 0.23682(19) 0.60733(11) 0.0263(5) Uani 1 1 d . . . . .
H22 H 0.416221 0.243126 0.644729 0.032 Uiso 1 1 calc R U . . .
C23 C 0.31697(12) 0.55624(18) 0.42611(9) 0.0207(5) Uani 1 1 d . . . . .
C24 C 0.32948(14) 0.5009(2) 0.38173(11) 0.0299(6) Uani 1 1 d . . . . .
H24 H 0.370755 0.472133 0.383360 0.036 Uiso 1 1 calc R U . . .
C25 C 0.28127(17) 0.4878(3) 0.33496(12) 0.0407(7) Uani 1 1 d . . . . .
H25 H 0.289709 0.450600 0.304316 0.049 Uiso 1 1 calc R U . . .
C26 C 0.22145(16) 0.5285(2) 0.33277(12) 0.0388(7) Uani 1 1 d . . . . .
H26 H 0.189093 0.521201 0.300148 0.047 Uiso 1 1 calc R U . . .
C27 C 0.20804(14) 0.5800(2) 0.37776(13) 0.0363(7) Uani 1 1 d . . . . .
H27 H 0.166109 0.605822 0.376528 0.044 Uiso 1 1 calc R U . . .
C28 C 0.25592(13) 0.5939(2) 0.42483(11) 0.0287(6) Uani 1 1 d . . . . .
H28 H 0.246831 0.629030 0.455907 0.034 Uiso 1 1 calc R U . . .
C29 C 0.40195(11) 0.74444(18) 0.50104(9) 0.0190(4) Uani 1 1 d . . . . .
C30 C 0.45925(12) 0.7839(2) 0.53153(10) 0.0246(5) Uani 1 1 d . . . . .
H30 H 0.493057 0.739462 0.547866 0.030 Uiso 1 1 calc R U . . .
C31 C 0.46689(13) 0.8881(2) 0.53799(12) 0.0305(6) Uani 1 1 d . . . . .
H31 H 0.505670 0.915043 0.559205 0.037 Uiso 1 1 calc R U . . .
C32 C 0.41761(14) 0.9529(2) 0.51333(12) 0.0316(6) Uani 1 1 d . . . . .
H32 H 0.422739 1.024238 0.517743 0.038 Uiso 1 1 calc R U . . .
C33 C 0.36139(13) 0.91386(19) 0.48253(12) 0.0277(5) Uani 1 1 d . . . . .
H33 H 0.328102 0.958505 0.465431 0.033 Uiso 1 1 calc R U . . .
C34 C 0.35300(12) 0.81003(19) 0.47629(10) 0.0231(5) Uani 1 1 d . . . . .
H34 H 0.313997 0.783591 0.455202 0.028 Uiso 1 1 calc R U . . .
Sb3 Sb 0.35674(2) 0.19412(2) 0.33020(2) 0.03570(5) Uani 1 1 d . . . . .
F1 F 0.33334(14) 0.28221(18) 0.27081(10) 0.0750(7) Uani 1 1 d . . . . .
F2 F 0.43128(14) 0.1600(2) 0.30648(14) 0.0923(10) Uani 1 1 d . . . . .
F3 F 0.31276(13) 0.08591(16) 0.29020(8) 0.0606(6) Uani 1 1 d . . . . .
F4 F 0.28238(8) 0.22876(15) 0.35478(8) 0.0436(4) Uani 1 1 d . . . . .
F5 F 0.40156(9) 0.29829(15) 0.37443(10) 0.0563(6) Uani 1 1 d . . . . .
F6 F 0.38021(10) 0.10664(14) 0.39113(8) 0.0489(5) Uani 1 1 d . . . . .
O1S O 0.500000 -0.1793(4) 0.250000 0.0890(16) Uani 1 2 d S T P . .
C1S C 0.500000 -0.0869(5) 0.250000 0.0611(15) Uani 1 2 d S T P . .
C2S C 0.5422(2) -0.0265(4) 0.2929(2) 0.0885(18) Uani 1 1 d . . . . .
H2S1 H 0.516497 0.006027 0.316615 0.133 Uiso 1 1 calc R U . . .
H2S2 H 0.563917 0.025715 0.275188 0.133 Uiso 1 1 calc R U . . .
H2S3 H 0.574344 -0.070867 0.315311 0.133 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
Pd1 Sb2 2.59300(15) . ?
Pd1 Sb2 2.59301(15) 5_666 ?
Pd1 Sb1 2.61426(16) . ?
Pd1 Sb1 2.61434(16) 5_666 ?
Fe1 C6 2.023(2) . ?
Fe1 C1 2.029(2) . ?
Fe1 C7 2.031(2) . ?
Fe1 C2 2.041(2) . ?
Fe1 C10 2.047(2) . ?
Fe1 C4 2.047(2) . ?
Fe1 C5 2.049(2) . ?
Fe1 C3 2.054(2) . ?
Fe1 C8 2.057(2) . ?
Fe1 C9 2.063(2) . ?
Sb1 C1 2.107(2) . ?
Sb1 C17 2.107(2) . ?
Sb1 C11 2.127(2) . ?
Sb2 C6 2.100(2) . ?
Sb2 C23 2.116(2) . ?
Sb2 C29 2.125(2) . ?
C1 C2 1.432(3) . ?
C1 C5 1.434(3) . ?
C2 C3 1.418(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.433(3) . ?
C6 C7 1.437(3) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C22 1.396(3) . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.385(4) . ?
C23 C24 1.388(3) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.394(3) . ?
C29 C30 1.394(3) . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
Sb3 F1 1.856(2) . ?
Sb3 F2 1.857(2) . ?
Sb3 F4 1.8656(18) . ?
Sb3 F3 1.872(2) . ?
Sb3 F6 1.8792(19) . ?
Sb3 F5 1.886(2) . ?
O1S C1S 1.218(7) . ?
C1S C2S 1.473(6) 2_655 ?
C1S C2S 1.473(6) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 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
Sb2 Pd1 Sb2 180.0 . 5_666 ?
Sb2 Pd1 Sb1 91.055(5) . . ?
Sb2 Pd1 Sb1 88.946(5) 5_666 . ?
Sb2 Pd1 Sb1 88.948(5) . 5_666 ?
Sb2 Pd1 Sb1 91.052(5) 5_666 5_666 ?
Sb1 Pd1 Sb1 180.0 . 5_666 ?
C6 Fe1 C1 113.39(9) . . ?
C6 Fe1 C7 41.53(9) . . ?
C1 Fe1 C7 141.70(9) . . ?
C6 Fe1 C2 111.13(9) . . ?
C1 Fe1 C2 41.20(9) . . ?
C7 Fe1 C2 111.26(10) . . ?
C6 Fe1 C10 41.21(9) . . ?
C1 Fe1 C10 112.58(10) . . ?
C7 Fe1 C10 69.27(10) . . ?
C2 Fe1 C10 139.49(10) . . ?
C6 Fe1 C4 176.42(10) . . ?
C1 Fe1 C4 68.63(9) . . ?
C7 Fe1 C4 135.09(10) . . ?
C2 Fe1 C4 68.23(10) . . ?
C10 Fe1 C4 141.39(10) . . ?
C6 Fe1 C5 142.80(9) . . ?
C1 Fe1 C5 41.19(9) . . ?
C7 Fe1 C5 175.58(10) . . ?
C2 Fe1 C5 69.02(10) . . ?
C10 Fe1 C5 113.57(10) . . ?
C4 Fe1 C5 40.61(9) . . ?
C6 Fe1 C3 137.02(10) . . ?
C1 Fe1 C3 68.70(10) . . ?
C7 Fe1 C3 108.75(10) . . ?
C2 Fe1 C3 40.52(10) . . ?
C10 Fe1 C3 177.99(10) . . ?
C4 Fe1 C3 40.31(10) . . ?
C5 Fe1 C3 68.43(10) . . ?
C6 Fe1 C8 69.05(9) . . ?
C1 Fe1 C8 177.42(9) . . ?
C7 Fe1 C8 40.73(10) . . ?
C2 Fe1 C8 139.34(10) . . ?
C10 Fe1 C8 68.55(10) . . ?
C4 Fe1 C8 108.99(10) . . ?
C5 Fe1 C8 136.32(10) . . ?
C3 Fe1 C8 110.24(10) . . ?
C6 Fe1 C9 68.72(9) . . ?
C1 Fe1 C9 139.16(10) . . ?
C7 Fe1 C9 68.39(10) . . ?
C2 Fe1 C9 179.63(11) . . ?
C10 Fe1 C9 40.60(10) . . ?
C4 Fe1 C9 111.89(10) . . ?
C5 Fe1 C9 111.32(10) . . ?
C3 Fe1 C9 139.36(10) . . ?
C8 Fe1 C9 40.31(11) . . ?
C1 Sb1 C17 105.95(9) . . ?
C1 Sb1 C11 100.97(9) . . ?
C17 Sb1 C11 99.69(9) . . ?
C1 Sb1 Pd1 111.86(6) . . ?
C17 Sb1 Pd1 108.41(7) . . ?
C11 Sb1 Pd1 127.74(6) . . ?
C6 Sb2 C23 99.41(9) . . ?
C6 Sb2 C29 97.58(9) . . ?
C23 Sb2 C29 105.93(9) . . ?
C6 Sb2 Pd1 125.87(6) . . ?
C23 Sb2 Pd1 116.52(7) . . ?
C29 Sb2 Pd1 108.67(6) . . ?
C2 C1 C5 107.9(2) . . ?
C2 C1 Fe1 69.85(13) . . ?
C5 C1 Fe1 70.15(13) . . ?
C2 C1 Sb1 124.27(17) . . ?
C5 C1 Sb1 127.63(17) . . ?
Fe1 C1 Sb1 121.16(11) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 Fe1 70.24(14) . . ?
C1 C2 Fe1 68.95(13) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.3 . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 Fe1 69.57(14) . . ?
C2 C3 Fe1 69.23(13) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.8 . . ?
C3 C4 C5 109.0(2) . . ?
C3 C4 Fe1 70.12(14) . . ?
C5 C4 Fe1 69.76(13) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 107.2(2) . . ?
C4 C5 Fe1 69.63(13) . . ?
C1 C5 Fe1 68.67(12) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe1 C5 H5 126.8 . . ?
C10 C6 C7 107.7(2) . . ?
C10 C6 Fe1 70.27(13) . . ?
C7 C6 Fe1 69.51(12) . . ?
C10 C6 Sb2 129.93(17) . . ?
C7 C6 Sb2 122.00(17) . . ?
Fe1 C6 Sb2 120.28(10) . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 Fe1 70.64(13) . . ?
C6 C7 Fe1 68.97(12) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 108.1(2) . . ?
C9 C8 Fe1 70.07(14) . . ?
C7 C8 Fe1 68.63(13) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.9 . . ?
C8 C9 C10 108.6(2) . . ?
C8 C9 Fe1 69.62(14) . . ?
C10 C9 Fe1 69.08(13) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 127.2 . . ?
C9 C10 C6 107.6(2) . . ?
C9 C10 Fe1 70.32(14) . . ?
C6 C10 Fe1 68.52(13) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.5 . . ?
C16 C11 C12 120.1(2) . . ?
C16 C11 Sb1 119.34(18) . . ?
C12 C11 Sb1 120.52(19) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C18 C17 C22 120.4(2) . . ?
C18 C17 Sb1 120.89(18) . . ?
C22 C17 Sb1 118.72(18) . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 119.3(2) . . ?
C21 C22 H22 120.3 . . ?
C17 C22 H22 120.3 . . ?
C28 C23 C24 120.2(2) . . ?
C28 C23 Sb2 118.29(18) . . ?
C24 C23 Sb2 121.51(19) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 119.6(3) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C34 C29 C30 119.7(2) . . ?
C34 C29 Sb2 121.38(18) . . ?
C30 C29 Sb2 118.78(17) . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.5(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
F1 Sb3 F2 90.51(13) . . ?
F1 Sb3 F4 89.85(10) . . ?
F2 Sb3 F4 179.38(13) . . ?
F1 Sb3 F3 92.12(11) . . ?
F2 Sb3 F3 90.88(13) . . ?
F4 Sb3 F3 89.61(10) . . ?
F1 Sb3 F6 179.06(10) . . ?
F2 Sb3 F6 90.08(12) . . ?
F4 Sb3 F6 89.56(9) . . ?
F3 Sb3 F6 88.60(9) . . ?
F1 Sb3 F5 91.29(11) . . ?
F2 Sb3 F5 89.80(12) . . ?
F4 Sb3 F5 89.69(9) . . ?
F3 Sb3 F5 176.52(10) . . ?
F6 Sb3 F5 87.98(9) . . ?
O1S C1S C2S 122.8(3) . 2_655 ?
O1S C1S C2S 122.8(3) . . ?
C2S C1S C2S 114.5(6) 2_655 . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

_refine_diff_density_max         1.237
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_ja5
_database_code_depnum_ccdc_archive 'CCDC 2219063'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C44 H43 Cl Fe Rh Sb2, F6 P'
_chemical_formula_sum            'C44 H43 Cl F6 Fe P Rh Sb2'
_chemical_formula_weight         1154.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.2124(7)
_cell_length_b                   16.7760(7)
_cell_length_c                   16.1922(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.786(2)
_cell_angle_gamma                90
_cell_volume                     4127.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9359
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.53

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.195
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            71747
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9502
_reflns_number_gt                8854
_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       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+10.1255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9502
_refine_ls_number_parameters     547
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.189
_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
Rh Rh 0.42734(2) 0.18929(2) 0.72284(2) 0.01419(5) Uani 1 1 d . . . . .
Sb1 Sb 0.33439(2) 0.26261(2) 0.61079(2) 0.01502(4) Uani 1 1 d . . . . .
Sb2 Sb 0.34908(2) 0.26024(2) 0.83914(2) 0.01586(5) Uani 1 1 d . . . . .
Fe Fe 0.12799(2) 0.28641(2) 0.72627(2) 0.01677(8) Uani 1 1 d . . . . .
Cl Cl 0.31000(4) 0.09193(4) 0.72448(4) 0.02159(12) Uani 1 1 d . . . . .
C1 C 0.19843(16) 0.27885(16) 0.62223(15) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.15199(18) 0.35303(18) 0.62370(16) 0.0230(5) Uani 1 1 d . . . . .
H2 H 0.177510 0.404706 0.623200 0.028 Uiso 1 1 calc R U . . .
C3 C 0.06033(18) 0.3352(2) 0.62606(17) 0.0272(6) Uani 1 1 d . . . . .
H3 H 0.014230 0.373337 0.627416 0.033 Uiso 1 1 calc R U . . .
C4 C 0.04953(19) 0.2514(2) 0.62604(19) 0.0282(6) Uani 1 1 d . . . . .
H4 H -0.004772 0.223566 0.627332 0.034 Uiso 1 1 calc R U . . .
C5 C 0.13483(17) 0.21619(18) 0.62375(17) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.147185 0.160684 0.623301 0.028 Uiso 1 1 calc R U . . .
C6 C 0.21199(17) 0.27865(17) 0.82830(16) 0.0194(5) Uani 1 1 d . . . . .
C7 C 0.16174(18) 0.35087(18) 0.83078(16) 0.0227(5) Uani 1 1 d . . . . .
H7 H 0.184696 0.403535 0.832665 0.027 Uiso 1 1 calc R U . . .
C8 C 0.07108(18) 0.32926(18) 0.82992(17) 0.0243(6) Uani 1 1 d . . . . .
H8 H 0.023036 0.365319 0.831445 0.029 Uiso 1 1 calc R U . . .
C9 C 0.06449(19) 0.24456(18) 0.82637(18) 0.0253(6) Uani 1 1 d . . . . .
H9 H 0.011554 0.214440 0.824803 0.030 Uiso 1 1 calc R U . . .
C10 C 0.15124(17) 0.21319(17) 0.82560(17) 0.0221(5) Uani 1 1 d . . . . .
H10 H 0.166390 0.158308 0.823626 0.027 Uiso 1 1 calc R U . . .
C11 C 0.32845(17) 0.19681(17) 0.49843(15) 0.0203(5) Uani 1 1 d . . . . .
C12 C 0.35564(18) 0.22817(19) 0.42451(17) 0.0248(6) Uani 1 1 d . . . . .
H12 H 0.380621 0.280025 0.423057 0.030 Uiso 1 1 calc R U . . .
C13 C 0.34592(19) 0.1828(2) 0.35237(17) 0.0306(7) Uani 1 1 d . . . . .
H13 H 0.364207 0.204092 0.301613 0.037 Uiso 1 1 calc R U . . .
C14 C 0.31013(19) 0.1076(2) 0.35411(18) 0.0322(7) Uani 1 1 d . . . . .
H14 H 0.303394 0.077402 0.304591 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2837(2) 0.0757(2) 0.42833(19) 0.0312(7) Uani 1 1 d . . . . .
H15 H 0.259235 0.023611 0.429538 0.037 Uiso 1 1 calc R U . . .
C16 C 0.29324(19) 0.12005(19) 0.50043(17) 0.0263(6) Uani 1 1 d . . . . .
H16 H 0.275800 0.098200 0.551230 0.032 Uiso 1 1 calc R U . . .
C17 C 0.37156(17) 0.38026(16) 0.57874(16) 0.0207(5) Uani 1 1 d . . . . .
C18 C 0.43050(19) 0.42033(18) 0.63170(17) 0.0251(6) Uani 1 1 d . . . . .
H18 H 0.456415 0.393611 0.678537 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4521(2) 0.4997(2) 0.6167(2) 0.0349(7) Uani 1 1 d . . . . .
H19 H 0.492007 0.527308 0.653558 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4150(2) 0.53796(19) 0.5478(2) 0.0358(7) Uani 1 1 d . . . . .
H20 H 0.429218 0.592073 0.537544 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3572(2) 0.49793(19) 0.4938(2) 0.0328(7) Uani 1 1 d . . . . .
H21 H 0.333056 0.524294 0.445983 0.039 Uiso 1 1 calc R U . . .
C22 C 0.33417(19) 0.41895(18) 0.50928(19) 0.0271(6) Uani 1 1 d . . . . .
H22 H 0.293474 0.391816 0.472876 0.033 Uiso 1 1 calc R U . . .
C23 C 0.34928(17) 0.19816(17) 0.95353(16) 0.0211(5) Uani 1 1 d . . . . .
C24 C 0.32672(19) 0.2384(2) 1.02465(17) 0.0265(6) Uani 1 1 d . . . . .
H24 H 0.319798 0.294713 1.023939 0.032 Uiso 1 1 calc R U . . .
C25 C 0.31432(19) 0.1954(2) 1.09717(18) 0.0339(7) Uani 1 1 d . . . . .
H25 H 0.298944 0.222440 1.145944 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3244(2) 0.1141(2) 1.09788(19) 0.0373(8) Uani 1 1 d . . . . .
H26 H 0.314775 0.085094 1.147016 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3482(2) 0.0740(2) 1.0279(2) 0.0352(7) Uani 1 1 d . . . . .
H27 H 0.356373 0.017899 1.029356 0.042 Uiso 1 1 calc R U . . .
C28 C 0.36041(19) 0.11605(19) 0.95503(18) 0.0271(6) Uani 1 1 d . . . . .
H28 H 0.376250 0.088611 0.906629 0.033 Uiso 1 1 calc R U . . .
C29 C 0.40317(19) 0.37298(17) 0.87026(17) 0.0246(6) Uani 1 1 d . . . . .
C30 C 0.4781(2) 0.3765(2) 0.9230(2) 0.0346(7) Uani 1 1 d . . . . .
H30 H 0.495040 0.331985 0.956463 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5280(3) 0.4467(3) 0.9261(3) 0.0560(13) Uani 1 1 d . . . . .
H31 H 0.580159 0.449446 0.960656 0.067 Uiso 1 1 calc R U . . .
C32 C 0.5018(4) 0.5118(3) 0.8791(3) 0.0691(17) Uani 1 1 d . . . . .
H32 H 0.536466 0.558921 0.880997 0.083 Uiso 1 1 calc R U . . .
C33 C 0.4265(4) 0.5091(2) 0.8298(3) 0.0589(13) Uani 1 1 d . . . . .
H33 H 0.407827 0.554877 0.799250 0.071 Uiso 1 1 calc R U . . .
C34 C 0.3773(3) 0.43980(19) 0.8242(2) 0.0371(8) Uani 1 1 d . . . . .
H34 H 0.325681 0.437793 0.788839 0.045 Uiso 1 1 calc R U . . .
C35 C 0.52871(17) 0.09840(17) 0.75147(17) 0.0223(5) Uani 1 1 d . . . . .
C36 C 0.52296(17) 0.11388(17) 0.66321(17) 0.0217(5) Uani 1 1 d . . . . .
C37 C 0.54738(17) 0.19451(17) 0.65082(17) 0.0216(5) Uani 1 1 d . . . . .
C38 C 0.56429(16) 0.23099(17) 0.73079(17) 0.0209(5) Uani 1 1 d . . . . .
C39 C 0.55529(17) 0.16962(17) 0.79222(16) 0.0217(5) Uani 1 1 d . . . . .
C40 C 0.5140(2) 0.01919(18) 0.7893(2) 0.0313(7) Uani 1 1 d . . . . .
H40A H 0.517164 0.024238 0.849696 0.047 Uiso 1 1 calc R U . . .
H40B H 0.559362 -0.018086 0.772394 0.047 Uiso 1 1 calc R U . . .
H40C H 0.455824 -0.000870 0.770880 0.047 Uiso 1 1 calc R U . . .
C41 C 0.5028(2) 0.05242(19) 0.59848(19) 0.0294(6) Uani 1 1 d . . . . .
H41A H 0.484424 0.078732 0.546431 0.044 Uiso 1 1 calc R U . . .
H41B H 0.455237 0.017894 0.616126 0.044 Uiso 1 1 calc R U . . .
H41C H 0.555443 0.020253 0.590367 0.044 Uiso 1 1 calc R U . . .
C42 C 0.56301(19) 0.2333(2) 0.56933(18) 0.0288(6) Uani 1 1 d . . . . .
H42A H 0.624872 0.226659 0.556439 0.043 Uiso 1 1 calc R U . . .
H42B H 0.549072 0.290178 0.572418 0.043 Uiso 1 1 calc R U . . .
H42C H 0.525312 0.208242 0.525896 0.043 Uiso 1 1 calc R U . . .
C43 C 0.60418(19) 0.31133(19) 0.7463(2) 0.0288(6) Uani 1 1 d . . . . .
H43A H 0.572866 0.338539 0.789695 0.043 Uiso 1 1 calc R U . . .
H43B H 0.599517 0.342899 0.695401 0.043 Uiso 1 1 calc R U . . .
H43C H 0.666310 0.305233 0.764154 0.043 Uiso 1 1 calc R U . . .
C44 C 0.5821(2) 0.1780(2) 0.88230(18) 0.0302(7) Uani 1 1 d . . . . .
H44A H 0.540987 0.148318 0.915441 0.045 Uiso 1 1 calc R U . . .
H44B H 0.581248 0.234448 0.897841 0.045 Uiso 1 1 calc R U . . .
H44C H 0.641682 0.156723 0.892400 0.045 Uiso 1 1 calc R U . . .
P1 P 0.79750(5) 0.09351(5) 0.74552(6) 0.03245(17) Uani 1 1 d . . . . .
F1 F 0.75311(18) 0.18061(17) 0.7553(2) 0.0303(8) Uani 0.615(5) 1 d . . P . .
F1D F 0.7648(7) 0.1597(6) 0.8050(7) 0.091(3) Uani 0.385(5) 1 d . U P . .
F2 F 0.84175(18) 0.00776(16) 0.7432(2) 0.0849(10) Uani 1 1 d . . . . .
F3 F 0.8802(3) 0.1192(2) 0.8030(3) 0.0532(11) Uani 0.615(5) 1 d . U P . .
F3D F 0.8894(4) 0.1349(4) 0.7490(5) 0.0586(19) Uani 0.385(5) 1 d . U P . .
F4 F 0.7376(3) 0.0590(2) 0.8126(3) 0.1003(11) Uani 1 1 d . U . . .
F5 F 0.7249(4) 0.0824(3) 0.6733(3) 0.0828(17) Uani 0.615(5) 1 d . U P . .
F5D F 0.7013(7) 0.0444(6) 0.7364(8) 0.098(3) Uani 0.385(5) 1 d . U P . .
F6 F 0.8550(4) 0.1339(4) 0.6747(4) 0.0952(19) Uani 0.615(5) 1 d . U P . .
F6D F 0.7903(5) 0.0951(4) 0.6526(3) 0.0462(16) Uani 0.385(5) 1 d . 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
Rh C36 2.187(3) . ?
Rh C38 2.195(3) . ?
Rh C35 2.202(2) . ?
Rh C37 2.216(3) . ?
Rh C39 2.224(2) . ?
Rh Cl 2.4207(7) . ?
Rh Sb1 2.5602(3) . ?
Rh Sb2 2.5687(3) . ?
Sb1 C1 2.103(2) . ?
Sb1 C17 2.124(3) . ?
Sb1 C11 2.126(3) . ?
Sb2 C6 2.107(3) . ?
Sb2 C29 2.114(3) . ?
Sb2 C23 2.125(3) . ?
Fe C10 2.041(3) . ?
Fe C5 2.042(3) . ?
Fe C6 2.043(3) . ?
Fe C1 2.044(3) . ?
Fe C2 2.049(3) . ?
Fe C3 2.050(3) . ?
Fe C9 2.051(3) . ?
Fe C7 2.052(3) . ?
Fe C4 2.053(3) . ?
Fe C8 2.055(3) . ?
C1 C5 1.430(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.428(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(4) . ?
C6 C10 1.435(4) . ?
C7 C8 1.425(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 C16 1.396(4) . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 C22 1.396(4) . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.388(4) . ?
C23 C24 1.392(4) . ?
C24 C25 1.399(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.392(4) . ?
C29 C34 1.392(4) . ?
C30 C31 1.401(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.364(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.414(4) . ?
C35 C36 1.451(4) . ?
C35 C40 1.485(4) . ?
C36 C37 1.420(4) . ?
C36 C41 1.491(4) . ?
C37 C38 1.444(4) . ?
C37 C42 1.500(4) . ?
C38 C39 1.443(4) . ?
C38 C43 1.494(4) . ?
C39 C44 1.502(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
P1 F6D 1.503(6) . ?
P1 F3D 1.560(7) . ?
P1 F4 1.563(4) . ?
P1 F1D 1.567(9) . ?
P1 F5 1.579(5) . ?
P1 F3 1.589(4) . ?
P1 F2 1.589(3) . ?
P1 F1 1.621(3) . ?
P1 F6 1.624(5) . ?
P1 F5D 1.680(10) . ?
F1 F1D 0.887(11) . ?
F1D F4 1.745(11) . ?
F3 F3D 0.931(8) . ?
F3D F6 1.288(9) . ?
F4 F5D 1.350(11) . ?
F5 F6D 1.085(8) . ?
F5 F5D 1.272(12) . ?
F6 F6D 1.219(8) . ?

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
C36 Rh C38 63.94(10) . . ?
C36 Rh C35 38.61(10) . . ?
C38 Rh C35 63.60(10) . . ?
C36 Rh C37 37.61(11) . . ?
C38 Rh C37 38.22(10) . . ?
C35 Rh C37 63.35(10) . . ?
C36 Rh C39 63.44(10) . . ?
C38 Rh C39 38.10(11) . . ?
C35 Rh C39 37.27(10) . . ?
C37 Rh C39 63.15(10) . . ?
C36 Rh Cl 96.96(8) . . ?
C38 Rh Cl 155.85(7) . . ?
C35 Rh Cl 92.27(8) . . ?
C37 Rh Cl 131.26(8) . . ?
C39 Rh Cl 121.47(8) . . ?
C36 Rh Sb1 108.74(7) . . ?
C38 Rh Sb1 112.23(7) . . ?
C35 Rh Sb1 147.03(7) . . ?
C37 Rh Sb1 92.81(7) . . ?
C39 Rh Sb1 150.33(8) . . ?
Cl Rh Sb1 87.121(17) . . ?
C36 Rh Sb2 158.97(7) . . ?
C38 Rh Sb2 106.36(7) . . ?
C35 Rh Sb2 120.75(7) . . ?
C37 Rh Sb2 142.26(7) . . ?
C39 Rh Sb2 97.11(7) . . ?
Cl Rh Sb2 86.346(17) . . ?
Sb1 Rh Sb2 92.133(9) . . ?
C1 Sb1 C17 100.12(10) . . ?
C1 Sb1 C11 98.14(10) . . ?
C17 Sb1 C11 105.90(11) . . ?
C1 Sb1 Rh 120.76(7) . . ?
C17 Sb1 Rh 118.36(7) . . ?
C11 Sb1 Rh 110.85(7) . . ?
C6 Sb2 C29 105.12(11) . . ?
C6 Sb2 C23 95.96(10) . . ?
C29 Sb2 C23 104.28(11) . . ?
C6 Sb2 Rh 119.93(7) . . ?
C29 Sb2 Rh 113.61(7) . . ?
C23 Sb2 Rh 115.53(8) . . ?
C10 Fe C5 106.24(12) . . ?
C10 Fe C6 41.13(11) . . ?
C5 Fe C6 124.47(11) . . ?
C10 Fe C1 122.31(11) . . ?
C5 Fe C1 40.96(11) . . ?
C6 Fe C1 109.28(10) . . ?
C10 Fe C2 159.39(11) . . ?
C5 Fe C2 68.76(12) . . ?
C6 Fe C2 124.13(11) . . ?
C1 Fe C2 40.95(11) . . ?
C10 Fe C3 157.74(12) . . ?
C5 Fe C3 68.31(12) . . ?
C6 Fe C3 159.38(12) . . ?
C1 Fe C3 68.63(10) . . ?
C2 Fe C3 40.79(11) . . ?
C10 Fe C9 40.65(11) . . ?
C5 Fe C9 119.31(12) . . ?
C6 Fe C9 68.85(11) . . ?
C1 Fe C9 156.37(12) . . ?
C2 Fe C9 159.48(11) . . ?
C3 Fe C9 121.65(12) . . ?
C10 Fe C7 68.93(12) . . ?
C5 Fe C7 162.47(11) . . ?
C6 Fe C7 41.00(11) . . ?
C1 Fe C7 126.31(11) . . ?
C2 Fe C7 109.49(12) . . ?
C3 Fe C7 122.55(12) . . ?
C9 Fe C7 68.73(12) . . ?
C10 Fe C4 121.51(13) . . ?
C5 Fe C4 40.81(11) . . ?
C6 Fe C4 159.68(12) . . ?
C1 Fe C4 68.82(11) . . ?
C2 Fe C4 68.60(12) . . ?
C3 Fe C4 40.37(13) . . ?
C9 Fe C4 104.40(13) . . ?
C7 Fe C4 156.20(12) . . ?
C10 Fe C8 68.33(11) . . ?
C5 Fe C8 154.90(12) . . ?
C6 Fe C8 68.51(11) . . ?
C1 Fe C8 162.41(12) . . ?
C2 Fe C8 124.73(12) . . ?
C3 Fe C8 106.94(11) . . ?
C9 Fe C8 40.63(12) . . ?
C7 Fe C8 40.60(11) . . ?
C4 Fe C8 119.58(12) . . ?
C5 C1 C2 107.7(2) . . ?
C5 C1 Fe 69.46(15) . . ?
C2 C1 Fe 69.73(15) . . ?
C5 C1 Sb1 125.1(2) . . ?
C2 C1 Sb1 127.0(2) . . ?
Fe C1 Sb1 129.63(12) . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 Fe 69.61(16) . . ?
C1 C2 Fe 69.32(15) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 126.4 . . ?
C4 C3 C2 108.7(3) . . ?
C4 C3 Fe 69.95(17) . . ?
C2 C3 Fe 69.60(15) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe C3 H3 126.4 . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 Fe 69.68(16) . . ?
C5 C4 Fe 69.19(16) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe C4 H4 126.6 . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 Fe 70.00(16) . . ?
C1 C5 Fe 69.58(15) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 107.7(2) . . ?
C7 C6 Fe 69.85(15) . . ?
C10 C6 Fe 69.36(15) . . ?
C7 C6 Sb2 130.4(2) . . ?
C10 C6 Sb2 121.59(19) . . ?
Fe C6 Sb2 130.86(13) . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 Fe 69.81(16) . . ?
C6 C7 Fe 69.15(15) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe C7 H7 126.4 . . ?
C7 C8 C9 108.7(2) . . ?
C7 C8 Fe 69.59(15) . . ?
C9 C8 Fe 69.51(16) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 126.8 . . ?
C10 C9 C8 107.8(3) . . ?
C10 C9 Fe 69.30(16) . . ?
C8 C9 Fe 69.86(16) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 108.3(3) . . ?
C9 C10 Fe 70.05(16) . . ?
C6 C10 Fe 69.52(15) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.1 . . ?
C12 C11 C16 120.0(3) . . ?
C12 C11 Sb1 122.6(2) . . ?
C16 C11 Sb1 117.36(19) . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 120.0(3) . . ?
C18 C17 Sb1 118.2(2) . . ?
C22 C17 Sb1 121.7(2) . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.3(3) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C28 C23 C24 120.1(3) . . ?
C28 C23 Sb2 119.8(2) . . ?
C24 C23 Sb2 119.5(2) . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 119.7(3) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C34 119.8(3) . . ?
C30 C29 Sb2 118.8(2) . . ?
C34 C29 Sb2 119.7(2) . . ?
C29 C30 C31 118.9(4) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C39 C35 C36 108.1(2) . . ?
C39 C35 C40 127.5(3) . . ?
C36 C35 C40 124.3(3) . . ?
C39 C35 Rh 72.22(15) . . ?
C36 C35 Rh 70.16(14) . . ?
C40 C35 Rh 126.1(2) . . ?
C37 C36 C35 107.8(2) . . ?
C37 C36 C41 127.3(3) . . ?
C35 C36 C41 124.7(3) . . ?
C37 C36 Rh 72.27(15) . . ?
C35 C36 Rh 71.24(14) . . ?
C41 C36 Rh 126.26(19) . . ?
C36 C37 C38 108.3(2) . . ?
C36 C37 C42 126.2(3) . . ?
C38 C37 C42 125.2(3) . . ?
C36 C37 Rh 70.12(15) . . ?
C38 C37 Rh 70.14(15) . . ?
C42 C37 Rh 130.54(19) . . ?
C39 C38 C37 107.3(2) . . ?
C39 C38 C43 125.4(3) . . ?
C37 C38 C43 125.9(3) . . ?
C39 C38 Rh 72.03(15) . . ?
C37 C38 Rh 71.65(15) . . ?
C43 C38 Rh 132.34(19) . . ?
C35 C39 C38 108.4(2) . . ?
C35 C39 C44 126.2(3) . . ?
C38 C39 C44 124.9(3) . . ?
C35 C39 Rh 70.52(14) . . ?
C38 C39 Rh 69.87(14) . . ?
C44 C39 Rh 131.80(19) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F6D P1 F3D 92.9(4) . . ?
F6D P1 F4 133.3(3) . . ?
F3D P1 F4 133.8(4) . . ?
F6D P1 F1D 126.3(5) . . ?
F3D P1 F1D 88.4(5) . . ?
F4 P1 F1D 67.8(4) . . ?
F6D P1 F5 41.1(3) . . ?
F3D P1 F5 132.2(4) . . ?
F4 P1 F5 93.5(3) . . ?
F1D P1 F5 107.9(5) . . ?
F6D P1 F3 126.8(3) . . ?
F3D P1 F3 34.4(3) . . ?
F4 P1 F3 99.5(3) . . ?
F1D P1 F3 73.3(4) . . ?
F5 P1 F3 166.2(3) . . ?
F6D P1 F2 90.2(3) . . ?
F3D P1 F2 91.4(3) . . ?
F4 P1 F2 86.76(19) . . ?
F1D P1 F2 143.5(5) . . ?
F5 P1 F2 99.1(2) . . ?
F3 P1 F2 86.30(19) . . ?
F6D P1 F1 94.1(3) . . ?
F3D P1 F1 88.4(3) . . ?
F4 P1 F1 90.33(18) . . ?
F1D P1 F1 32.3(4) . . ?
F5 P1 F1 84.2(2) . . ?
F3 P1 F1 91.12(18) . . ?
F2 P1 F1 175.7(2) . . ?
F6D P1 F6 45.7(3) . . ?
F3D P1 F6 47.7(4) . . ?
F4 P1 F6 176.3(3) . . ?
F1D P1 F6 109.7(5) . . ?
F5 P1 F6 84.7(4) . . ?
F3 P1 F6 82.1(3) . . ?
F2 P1 F6 96.7(2) . . ?
F1 P1 F6 86.3(2) . . ?
F6D P1 F5D 84.3(5) . . ?
F3D P1 F5D 175.7(5) . . ?
F4 P1 F5D 49.0(4) . . ?
F1D P1 F5D 95.8(5) . . ?
F5 P1 F5D 45.8(4) . . ?
F3 P1 F5D 147.9(5) . . ?
F2 P1 F5D 85.5(4) . . ?
F1 P1 F5D 94.9(4) . . ?
F6 P1 F5D 129.8(5) . . ?
F1D F1 P1 70.5(7) . . ?
F1 F1D P1 77.2(7) . . ?
F1 F1D F4 114.1(9) . . ?
P1 F1D F4 56.0(4) . . ?
F3D F3 P1 71.1(5) . . ?
F3 F3D F6 143.2(8) . . ?
F3 F3D P1 74.5(5) . . ?
F6 F3D P1 68.7(4) . . ?
F5D F4 P1 70.0(5) . . ?
F5D F4 F1D 101.5(7) . . ?
P1 F4 F1D 56.2(4) . . ?
F6D F5 F5D 130.2(7) . . ?
F6D F5 P1 65.6(4) . . ?
F5D F5 P1 71.3(5) . . ?
F5 F5D F4 121.6(8) . . ?
F5 F5D P1 62.9(5) . . ?
F4 F5D P1 61.0(4) . . ?
F6D F6 F3D 124.5(6) . . ?
F6D F6 P1 61.9(4) . . ?
F3D F6 P1 63.6(4) . . ?
F5 F6D F6 138.9(7) . . ?
F5 F6D P1 73.2(4) . . ?
F6 F6D P1 72.4(4) . . ?

_refine_diff_density_max         1.222
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_js308b
_database_code_depnum_ccdc_archive 'CCDC 2219065'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Cl2 Fe Pt Sb2, C H Cl3'
_chemical_formula_sum            'C35 H29 Cl5 Fe Pt Sb2'
_chemical_formula_weight         1121.27

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.5657(4)
_cell_length_b                   16.8584(5)
_cell_length_c                   17.1074(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.9400(10)
_cell_angle_gamma                90
_cell_volume                     3610.53(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_F_000             2120

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_shelx_estimated_absorpt_T_min   0.169
_shelx_estimated_absorpt_T_max   0.333
_exptl_absorpt_coefficient_mu    6.131
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker'
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_T_max  0.34

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD-Apex3'
_diffrn_reflns_number            29789
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8321
_reflns_number_gt                7560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       'Bruker Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc.)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+6.5670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8321
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0450
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
Pt Pt 0.35169(2) 0.29722(2) 0.39480(2) 0.01456(3) Uani 1 1 d . . . . .
Sb1 Sb 0.36655(2) 0.20724(2) 0.51144(2) 0.01514(4) Uani 1 1 d . . . . .
Sb2 Sb 0.20541(2) 0.38167(2) 0.43860(2) 0.01587(4) Uani 1 1 d . . . . .
Fe Fe 0.11445(3) 0.25580(3) 0.59263(2) 0.01996(9) Uani 1 1 d . . . . .
Cl1 Cl 0.36207(6) 0.38203(5) 0.28676(4) 0.02439(15) Uani 1 1 d . . . . .
Cl2 Cl 0.49233(6) 0.22026(4) 0.35503(4) 0.02345(15) Uani 1 1 d . . . . .
C1 C 0.2660(2) 0.21300(17) 0.60306(17) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.1927(3) 0.15301(19) 0.62337(19) 0.0267(7) Uani 1 1 d . . . . .
H2 H 0.1820 0.1029 0.5985 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1388(3) 0.1818(2) 0.6874(2) 0.0322(8) Uani 1 1 d . . . . .
H3 H 0.0854 0.1542 0.7127 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1782(3) 0.2584(2) 0.70711(18) 0.0314(7) Uani 1 1 d . . . . .
H4 H 0.1561 0.2908 0.7481 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2564(3) 0.27869(19) 0.65535(18) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.2954 0.3270 0.6553 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0863(2) 0.32700(19) 0.49742(18) 0.0225(6) Uani 1 1 d . . . . .
C7 C 0.0432(3) 0.2491(2) 0.4812(2) 0.0305(7) Uani 1 1 d . . . . .
H7 H 0.0621 0.2141 0.4411 0.037 Uiso 1 1 calc R U . . .
C8 C -0.0331(3) 0.2341(2) 0.5363(2) 0.0400(9) Uani 1 1 d . . . . .
H8 H -0.0746 0.1872 0.5390 0.048 Uiso 1 1 calc R U . . .
C9 C -0.0368(3) 0.3005(2) 0.5862(2) 0.0365(8) Uani 1 1 d . . . . .
H9 H -0.0808 0.3055 0.6284 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0356(3) 0.3584(2) 0.5631(2) 0.0291(7) Uani 1 1 d . . . . .
H10 H 0.0485 0.4089 0.5867 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5125(2) 0.22909(17) 0.57940(17) 0.0196(6) Uani 1 1 d . . . . .
C12 C 0.5873(2) 0.27998(18) 0.55165(18) 0.0230(6) Uani 1 1 d . . . . .
H12 H 0.5753 0.3027 0.5008 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6805(3) 0.29770(19) 0.5989(2) 0.0273(7) Uani 1 1 d . . . . .
H13 H 0.7311 0.3337 0.5808 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6992(3) 0.2628(2) 0.67207(19) 0.0275(7) Uani 1 1 d . . . . .
H14 H 0.7635 0.2738 0.7035 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6250(3) 0.2124(2) 0.69921(19) 0.0275(7) Uani 1 1 d . . . . .
H15 H 0.6385 0.1884 0.7493 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5302(2) 0.19605(18) 0.65390(18) 0.0230(6) Uani 1 1 d . . . . .
H16 H 0.4780 0.1626 0.6737 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3492(2) 0.08541(17) 0.48508(18) 0.0212(6) Uani 1 1 d . . . . .
C18 C 0.3805(3) 0.0277(2) 0.5403(2) 0.0343(8) Uani 1 1 d . . . . .
H18 H 0.4168 0.0424 0.5892 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3584(3) -0.0513(2) 0.5238(2) 0.0391(9) Uani 1 1 d . . . . .
H19 H 0.3788 -0.0909 0.5617 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3070(3) -0.0728(2) 0.4526(2) 0.0363(8) Uani 1 1 d . . . . .
H20 H 0.2915 -0.1270 0.4418 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2780(3) -0.0160(2) 0.3972(2) 0.0417(9) Uani 1 1 d . . . . .
H21 H 0.2440 -0.0311 0.3476 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2984(3) 0.0635(2) 0.4137(2) 0.0336(8) Uani 1 1 d . . . . .
H22 H 0.2773 0.1029 0.3757 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1072(2) 0.44680(18) 0.35431(17) 0.0214(6) Uani 1 1 d . . . . .
C24 C 0.0025(3) 0.4229(2) 0.33696(18) 0.0258(7) Uani 1 1 d . . . . .
H24 H -0.0240 0.3774 0.3617 0.031 Uiso 1 1 calc R U . . .
C25 C -0.0639(3) 0.4660(2) 0.2829(2) 0.0329(8) Uani 1 1 d . . . . .
H25 H -0.1358 0.4499 0.2706 0.040 Uiso 1 1 calc R U . . .
C26 C -0.0249(3) 0.5320(2) 0.24729(19) 0.0352(8) Uani 1 1 d . . . . .
H26 H -0.0701 0.5612 0.2104 0.042 Uiso 1 1 calc R U . . .
C27 C 0.0794(3) 0.5558(2) 0.2650(2) 0.0357(8) Uani 1 1 d . . . . .
H27 H 0.1055 0.6016 0.2405 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1460(3) 0.5134(2) 0.3183(2) 0.0299(7) Uani 1 1 d . . . . .
H28 H 0.2180 0.5297 0.3301 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2689(2) 0.47126(17) 0.51516(16) 0.0196(6) Uani 1 1 d . . . . .
C30 C 0.2091(3) 0.53741(19) 0.5324(2) 0.0277(7) Uani 1 1 d . . . . .
H30 H 0.1369 0.5422 0.5114 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2558(3) 0.5967(2) 0.5809(2) 0.0336(8) Uani 1 1 d . . . . .
H31 H 0.2152 0.6419 0.5930 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3608(3) 0.5898(2) 0.61125(19) 0.0348(8) Uani 1 1 d . . . . .
H32 H 0.3923 0.6305 0.6439 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4202(3) 0.5238(2) 0.5944(2) 0.0345(8) Uani 1 1 d . . . . .
H33 H 0.4923 0.5190 0.6158 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3742(3) 0.4647(2) 0.54598(18) 0.0267(7) Uani 1 1 d . . . . .
H34 H 0.4150 0.4196 0.5340 0.032 Uiso 1 1 calc R U . . .
C1S C 0.4620(3) 0.4632(2) 0.8040(2) 0.0445(10) Uani 1 1 d . . . . .
H1S H 0.4826 0.5130 0.7772 0.053 Uiso 1 1 calc R U . . .
Cl1S Cl 0.32525(10) 0.45103(8) 0.78511(8) 0.0650(3) Uani 1 1 d . . . . .
Cl2S Cl 0.49793(12) 0.47419(9) 0.90399(8) 0.0782(4) Uani 1 1 d . . . . .
Cl3S Cl 0.53183(11) 0.38443(8) 0.76557(8) 0.0651(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
Pt Cl2 2.3401(7) . ?
Pt Cl1 2.3492(7) . ?
Pt Sb2 2.4910(2) . ?
Pt Sb1 2.5008(2) . ?
Sb1 C1 2.098(3) . ?
Sb1 C17 2.110(3) . ?
Sb1 C11 2.117(3) . ?
Sb2 C6 2.088(3) . ?
Sb2 C29 2.110(3) . ?
Sb2 C23 2.121(3) . ?
Fe C6 2.030(3) . ?
Fe C1 2.030(3) . ?
Fe C10 2.035(3) . ?
Fe C5 2.038(3) . ?
Fe C7 2.039(3) . ?
Fe C9 2.039(3) . ?
Fe C2 2.039(3) . ?
Fe C8 2.048(3) . ?
Fe C3 2.048(3) . ?
Fe C4 2.052(3) . ?
C1 C2 1.431(4) . ?
C1 C5 1.435(4) . ?
C2 C3 1.422(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.438(5) . ?
C6 C10 1.439(4) . ?
C7 C8 1.425(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 C16 1.391(4) . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.379(4) . ?
C17 C18 1.390(4) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 C28 1.389(4) . ?
C24 C25 1.396(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.386(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.395(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C1S Cl1S 1.733(4) . ?
C1S Cl2S 1.741(4) . ?
C1S Cl3S 1.751(4) . ?
C1S H1S 1.0000 . ?

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
Cl2 Pt Cl1 90.82(3) . . ?
Cl2 Pt Sb2 178.52(2) . . ?
Cl1 Pt Sb2 88.92(2) . . ?
Cl2 Pt Sb1 83.645(19) . . ?
Cl1 Pt Sb1 172.563(19) . . ?
Sb2 Pt Sb1 96.485(7) . . ?
C1 Sb1 C17 98.44(11) . . ?
C1 Sb1 C11 97.49(11) . . ?
C17 Sb1 C11 110.82(11) . . ?
C1 Sb1 Pt 124.03(8) . . ?
C17 Sb1 Pt 114.87(8) . . ?
C11 Sb1 Pt 109.53(8) . . ?
C6 Sb2 C29 105.38(12) . . ?
C6 Sb2 C23 99.03(12) . . ?
C29 Sb2 C23 102.59(11) . . ?
C6 Sb2 Pt 118.08(8) . . ?
C29 Sb2 Pt 110.27(8) . . ?
C23 Sb2 Pt 119.50(8) . . ?
C6 Fe C1 112.20(12) . . ?
C6 Fe C10 41.47(13) . . ?
C1 Fe C10 139.19(13) . . ?
C6 Fe C5 113.23(13) . . ?
C1 Fe C5 41.31(12) . . ?
C10 Fe C5 110.81(14) . . ?
C6 Fe C7 41.41(13) . . ?
C1 Fe C7 113.30(13) . . ?
C10 Fe C7 69.48(14) . . ?
C5 Fe C7 142.83(13) . . ?
C6 Fe C9 68.96(13) . . ?
C1 Fe C9 177.91(15) . . ?
C10 Fe C9 40.61(14) . . ?
C5 Fe C9 136.76(15) . . ?
C7 Fe C9 68.75(15) . . ?
C6 Fe C2 139.15(13) . . ?
C1 Fe C2 41.17(12) . . ?
C10 Fe C2 179.37(13) . . ?
C5 Fe C2 69.15(13) . . ?
C7 Fe C2 110.95(14) . . ?
C9 Fe C2 139.00(14) . . ?
C6 Fe C8 68.89(13) . . ?
C1 Fe C8 141.50(15) . . ?
C10 Fe C8 68.47(15) . . ?
C5 Fe C8 176.19(15) . . ?
C7 Fe C8 40.80(14) . . ?
C9 Fe C8 40.38(16) . . ?
C2 Fe C8 111.52(15) . . ?
C6 Fe C3 178.20(14) . . ?
C1 Fe C3 68.83(12) . . ?
C10 Fe C3 138.64(14) . . ?
C5 Fe C3 68.53(14) . . ?
C7 Fe C3 136.94(15) . . ?
C9 Fe C3 110.06(14) . . ?
C2 Fe C3 40.73(13) . . ?
C8 Fe C3 109.36(15) . . ?
C6 Fe C4 141.28(14) . . ?
C1 Fe C4 68.73(13) . . ?
C10 Fe C4 111.15(15) . . ?
C5 Fe C4 40.64(13) . . ?
C7 Fe C4 176.36(14) . . ?
C9 Fe C4 109.24(15) . . ?
C2 Fe C4 68.39(14) . . ?
C8 Fe C4 135.77(15) . . ?
C3 Fe C4 40.32(15) . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 Fe 69.74(17) . . ?
C5 C1 Fe 69.64(17) . . ?
C2 C1 Sb1 126.2(2) . . ?
C5 C1 Sb1 126.1(2) . . ?
Fe C1 Sb1 124.84(14) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 Fe 69.97(19) . . ?
C1 C2 Fe 69.09(17) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.4 . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Fe 69.98(19) . . ?
C2 C3 Fe 69.29(18) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.5 . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 Fe 69.71(19) . . ?
C5 C4 Fe 69.17(18) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 107.6(3) . . ?
C4 C5 Fe 70.19(19) . . ?
C1 C5 Fe 69.05(17) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 107.6(3) . . ?
C7 C6 Fe 69.63(18) . . ?
C10 C6 Fe 69.45(18) . . ?
C7 C6 Sb2 125.7(2) . . ?
C10 C6 Sb2 126.7(2) . . ?
Fe C6 Sb2 124.42(14) . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 Fe 69.9(2) . . ?
C6 C7 Fe 68.96(18) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe C7 H7 126.3 . . ?
C9 C8 C7 108.6(3) . . ?
C9 C8 Fe 69.5(2) . . ?
C7 C8 Fe 69.25(19) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 127.2 . . ?
C8 C9 C10 108.8(3) . . ?
C8 C9 Fe 70.2(2) . . ?
C10 C9 Fe 69.53(18) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 107.7(3) . . ?
C9 C10 Fe 69.85(19) . . ?
C6 C10 Fe 69.08(17) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 126.5 . . ?
C12 C11 C16 120.1(3) . . ?
C12 C11 Sb1 120.0(2) . . ?
C16 C11 Sb1 119.8(2) . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.5(3) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C22 C17 C18 119.9(3) . . ?
C22 C17 Sb1 118.8(2) . . ?
C18 C17 Sb1 121.2(2) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.1(3) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C28 120.3(3) . . ?
C24 C23 Sb2 118.8(2) . . ?
C28 C23 Sb2 120.9(2) . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C34 C29 C30 119.9(3) . . ?
C34 C29 Sb2 118.5(2) . . ?
C30 C29 Sb2 121.6(2) . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 120.3(3) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
Cl1S C1S Cl2S 111.4(2) . . ?
Cl1S C1S Cl3S 111.2(2) . . ?
Cl2S C1S Cl3S 110.7(2) . . ?
Cl1S C1S H1S 107.8 . . ?
Cl2S C1S H1S 107.8 . . ?
Cl3S C1S H1S 107.8 . . ?

_refine_diff_density_max         1.120
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_js301
_database_code_depnum_ccdc_archive 'CCDC 2219067'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Cl2 Fe Pd Sb2, C H Cl3'
_chemical_formula_sum            'C35 H29 Cl5 Fe Pd Sb2'
_chemical_formula_weight         1032.58

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.5589(5)
_cell_length_b                   16.8733(7)
_cell_length_c                   17.0801(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.915(2)
_cell_angle_gamma                90
_cell_volume                     3606.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9070
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.762
_shelx_estimated_absorpt_T_min   0.436
_shelx_estimated_absorpt_T_max   0.608
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.61

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD-Apex3'
_diffrn_reflns_number            62345
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8295
_reflns_number_gt                7550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       'Bruker Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc.)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+4.0423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8295
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0484
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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
Pd Pd 0.35287(2) 0.29734(2) 0.39333(2) 0.01459(4) Uani 1 1 d . . . . .
Sb1 Sb 0.36645(2) 0.20779(2) 0.51052(2) 0.01520(4) Uani 1 1 d . . . . .
Sb2 Sb 0.20497(2) 0.38046(2) 0.43752(2) 0.01587(4) Uani 1 1 d . . . . .
Fe Fe 0.11450(2) 0.25565(2) 0.59330(2) 0.01923(7) Uani 1 1 d . . . . .
Cl1 Cl 0.36235(4) 0.38568(3) 0.28744(3) 0.02400(11) Uani 1 1 d . . . . .
Cl2 Cl 0.49481(4) 0.21826(3) 0.35832(3) 0.02329(11) Uani 1 1 d . . . . .
C1 C 0.26667(18) 0.21267(13) 0.60325(13) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.19257(19) 0.15237(14) 0.62289(14) 0.0251(5) Uani 1 1 d . . . . .
H2 H 0.1816 0.1026 0.5974 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1386(2) 0.18056(16) 0.68746(15) 0.0320(6) Uani 1 1 d . . . . .
H3 H 0.0850 0.1529 0.7125 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1788(2) 0.25717(17) 0.70791(14) 0.0311(6) Uani 1 1 d . . . . .
H4 H 0.1569 0.2893 0.7493 0.037 Uiso 1 1 calc R U . . .
C5 C 0.25724(19) 0.27774(14) 0.65594(13) 0.0242(5) Uani 1 1 d . . . . .
H5 H 0.2963 0.3260 0.6562 0.029 Uiso 1 1 calc R U . . .
C6 C 0.08602(17) 0.32650(14) 0.49807(13) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.04161(19) 0.24918(15) 0.48220(15) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.0595 0.2141 0.4419 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0341(2) 0.23468(18) 0.53785(18) 0.0384(7) Uani 1 1 d . . . . .
H8 H -0.0759 0.1880 0.5410 0.046 Uiso 1 1 calc R U . . .
C9 C -0.0369(2) 0.30156(17) 0.58793(17) 0.0353(6) Uani 1 1 d . . . . .
H9 H -0.0805 0.3071 0.6304 0.042 Uiso 1 1 calc R U . . .
C10 C 0.03672(19) 0.35887(15) 0.56383(15) 0.0275(5) Uani 1 1 d . . . . .
H10 H 0.0507 0.4094 0.5870 0.033 Uiso 1 1 calc R U . . .
C11 C 0.51286(17) 0.22951(13) 0.57877(13) 0.0191(4) Uani 1 1 d . . . . .
C12 C 0.58828(18) 0.28048(13) 0.55155(14) 0.0226(5) Uani 1 1 d . . . . .
H12 H 0.5761 0.3040 0.5010 0.027 Uiso 1 1 calc R U . . .
C13 C 0.68185(19) 0.29705(14) 0.59852(15) 0.0258(5) Uani 1 1 d . . . . .
H13 H 0.7330 0.3327 0.5804 0.031 Uiso 1 1 calc R U . . .
C14 C 0.70036(19) 0.26153(15) 0.67170(14) 0.0268(5) Uani 1 1 d . . . . .
H14 H 0.7648 0.2720 0.7033 0.032 Uiso 1 1 calc R U . . .
C15 C 0.62509(19) 0.21088(14) 0.69869(14) 0.0256(5) Uani 1 1 d . . . . .
H15 H 0.6383 0.1863 0.7486 0.031 Uiso 1 1 calc R U . . .
C16 C 0.53009(18) 0.19566(13) 0.65308(13) 0.0221(5) Uani 1 1 d . . . . .
H16 H 0.4773 0.1624 0.6726 0.027 Uiso 1 1 calc R U . . .
C17 C 0.34869(18) 0.08595(12) 0.48384(13) 0.0194(4) Uani 1 1 d . . . . .
C18 C 0.3791(2) 0.02873(14) 0.53933(16) 0.0329(6) Uani 1 1 d . . . . .
H18 H 0.4147 0.0438 0.5884 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3577(2) -0.05035(15) 0.52361(17) 0.0382(6) Uani 1 1 d . . . . .
H19 H 0.3782 -0.0895 0.5620 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3066(2) -0.07247(15) 0.45250(17) 0.0332(6) Uani 1 1 d . . . . .
H20 H 0.2912 -0.1268 0.4420 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2779(2) -0.01604(16) 0.39651(17) 0.0380(6) Uani 1 1 d . . . . .
H21 H 0.2440 -0.0315 0.3470 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2984(2) 0.06395(15) 0.41236(15) 0.0310(5) Uani 1 1 d . . . . .
H22 H 0.2778 0.1030 0.3740 0.037 Uiso 1 1 calc R U . . .
C23 C 0.10525(18) 0.44549(13) 0.35403(13) 0.0211(4) Uani 1 1 d . . . . .
C24 C 0.00027(19) 0.42135(14) 0.33725(14) 0.0256(5) Uani 1 1 d . . . . .
H24 H -0.0256 0.3758 0.3623 0.031 Uiso 1 1 calc R U . . .
C25 C -0.0673(2) 0.46401(16) 0.28359(15) 0.0326(6) Uani 1 1 d . . . . .
H25 H -0.1393 0.4477 0.2720 0.039 Uiso 1 1 calc R U . . .
C26 C -0.0290(2) 0.53002(16) 0.24751(15) 0.0352(6) Uani 1 1 d . . . . .
H26 H -0.0748 0.5590 0.2107 0.042 Uiso 1 1 calc R U . . .
C27 C 0.0755(2) 0.55437(16) 0.26441(15) 0.0346(6) Uani 1 1 d . . . . .
H27 H 0.1008 0.6002 0.2396 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1435(2) 0.51219(14) 0.31735(15) 0.0289(5) Uani 1 1 d . . . . .
H28 H 0.2156 0.5286 0.3285 0.035 Uiso 1 1 calc R U . . .
C29 C 0.26945(18) 0.46992(13) 0.51383(13) 0.0194(4) Uani 1 1 d . . . . .
C30 C 0.2104(2) 0.53680(14) 0.53051(14) 0.0265(5) Uani 1 1 d . . . . .
H30 H 0.1386 0.5422 0.5088 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2573(2) 0.59571(15) 0.57915(16) 0.0332(6) Uani 1 1 d . . . . .
H31 H 0.2173 0.6414 0.5908 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3622(2) 0.58781(15) 0.61060(14) 0.0327(6) Uani 1 1 d . . . . .
H32 H 0.3938 0.6281 0.6437 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4212(2) 0.52132(16) 0.59395(15) 0.0320(6) Uani 1 1 d . . . . .
H33 H 0.4931 0.5161 0.6156 0.038 Uiso 1 1 calc R U . . .
C34 C 0.37481(19) 0.46261(14) 0.54567(14) 0.0259(5) Uani 1 1 d . . . . .
H34 H 0.4152 0.4171 0.5342 0.031 Uiso 1 1 calc R U . . .
C1S C 0.4643(2) 0.46250(17) 0.80461(18) 0.0407(7) Uani 1 1 d . . . . .
H1S H 0.4865 0.5120 0.7782 0.049 Uiso 1 1 calc R U . . .
Cl1S Cl 0.32661(7) 0.45163(5) 0.78420(6) 0.0579(2) Uani 1 1 d . . . . .
Cl2S Cl 0.49819(8) 0.47280(7) 0.90508(5) 0.0700(3) Uani 1 1 d . . . . .
Cl3S Cl 0.53312(8) 0.38287(5) 0.76646(5) 0.0593(2) 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
Pd Cl2 2.3449(5) . ?
Pd Cl1 2.3546(5) . ?
Pd Sb2 2.4954(2) . ?
Pd Sb1 2.5021(2) . ?
Sb1 C1 2.104(2) . ?
Sb1 C17 2.113(2) . ?
Sb1 C11 2.123(2) . ?
Sb2 C6 2.096(2) . ?
Sb2 C29 2.110(2) . ?
Sb2 C23 2.121(2) . ?
Fe C6 2.026(2) . ?
Fe C1 2.038(2) . ?
Fe C7 2.038(2) . ?
Fe C10 2.039(2) . ?
Fe C5 2.042(2) . ?
Fe C2 2.042(2) . ?
Fe C9 2.048(3) . ?
Fe C3 2.049(2) . ?
Fe C8 2.050(3) . ?
Fe C4 2.053(2) . ?
C1 C5 1.431(3) . ?
C1 C2 1.438(3) . ?
C2 C3 1.425(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.436(3) . ?
C6 C10 1.436(3) . ?
C7 C8 1.422(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 C16 1.392(3) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.377(3) . ?
C17 C18 1.383(3) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 C28 1.393(3) . ?
C24 C25 1.395(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.392(3) . ?
C29 C30 1.393(3) . ?
C30 C31 1.393(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C1S Cl2S 1.741(3) . ?
C1S Cl1S 1.744(3) . ?
C1S Cl3S 1.753(3) . ?
C1S H1S 1.0000 . ?

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
Cl2 Pd Cl1 94.29(2) . . ?
Cl2 Pd Sb2 177.175(16) . . ?
Cl1 Pd Sb2 87.966(16) . . ?
Cl2 Pd Sb1 81.898(15) . . ?
Cl1 Pd Sb1 172.906(16) . . ?
Sb2 Pd Sb1 95.677(7) . . ?
C1 Sb1 C17 98.15(8) . . ?
C1 Sb1 C11 97.10(8) . . ?
C17 Sb1 C11 110.90(8) . . ?
C1 Sb1 Pd 125.06(6) . . ?
C17 Sb1 Pd 114.60(6) . . ?
C11 Sb1 Pd 109.36(6) . . ?
C6 Sb2 C29 104.95(9) . . ?
C6 Sb2 C23 98.72(9) . . ?
C29 Sb2 C23 102.62(9) . . ?
C6 Sb2 Pd 119.05(6) . . ?
C29 Sb2 Pd 109.43(6) . . ?
C23 Sb2 Pd 119.95(6) . . ?
C6 Fe C1 112.14(9) . . ?
C6 Fe C7 41.38(9) . . ?
C1 Fe C7 113.70(10) . . ?
C6 Fe C10 41.38(9) . . ?
C1 Fe C10 138.66(9) . . ?
C7 Fe C10 69.42(10) . . ?
C6 Fe C5 113.56(9) . . ?
C1 Fe C5 41.07(9) . . ?
C7 Fe C5 143.31(10) . . ?
C10 Fe C5 110.73(10) . . ?
C6 Fe C2 138.64(9) . . ?
C1 Fe C2 41.28(9) . . ?
C7 Fe C2 110.65(10) . . ?
C10 Fe C2 179.91(13) . . ?
C5 Fe C2 69.18(10) . . ?
C6 Fe C9 68.98(10) . . ?
C1 Fe C9 177.42(11) . . ?
C7 Fe C9 68.74(11) . . ?
C10 Fe C9 40.75(10) . . ?
C5 Fe C9 136.43(11) . . ?
C2 Fe C9 139.32(10) . . ?
C6 Fe C3 177.53(10) . . ?
C1 Fe C3 68.91(9) . . ?
C7 Fe C3 136.22(11) . . ?
C10 Fe C3 139.22(10) . . ?
C5 Fe C3 68.75(10) . . ?
C2 Fe C3 40.76(10) . . ?
C9 Fe C3 110.07(10) . . ?
C6 Fe C8 68.89(10) . . ?
C1 Fe C8 141.95(11) . . ?
C7 Fe C8 40.72(11) . . ?
C10 Fe C8 68.62(11) . . ?
C5 Fe C8 175.81(11) . . ?
C2 Fe C8 111.47(11) . . ?
C9 Fe C8 40.50(12) . . ?
C3 Fe C8 108.86(11) . . ?
C6 Fe C4 141.84(10) . . ?
C1 Fe C4 68.63(9) . . ?
C7 Fe C4 175.73(10) . . ?
C10 Fe C4 111.45(11) . . ?
C5 Fe C4 40.72(9) . . ?
C2 Fe C4 68.49(10) . . ?
C9 Fe C4 109.00(11) . . ?
C3 Fe C4 40.51(11) . . ?
C8 Fe C4 135.29(11) . . ?
C5 C1 C2 107.8(2) . . ?
C5 C1 Fe 69.62(13) . . ?
C2 C1 Fe 69.52(13) . . ?
C5 C1 Sb1 126.18(17) . . ?
C2 C1 Sb1 125.96(16) . . ?
Fe C1 Sb1 124.48(11) . . ?
C3 C2 C1 107.7(2) . . ?
C3 C2 Fe 69.90(14) . . ?
C1 C2 Fe 69.20(12) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.3 . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 Fe 69.87(14) . . ?
C2 C3 Fe 69.33(13) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 126.5 . . ?
C3 C4 C5 108.6(2) . . ?
C3 C4 Fe 69.62(15) . . ?
C5 C4 Fe 69.23(13) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 107.7(2) . . ?
C4 C5 Fe 70.05(14) . . ?
C1 C5 Fe 69.31(13) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 107.9(2) . . ?
C7 C6 Fe 69.78(13) . . ?
C10 C6 Fe 69.81(13) . . ?
C7 C6 Sb2 125.68(17) . . ?
C10 C6 Sb2 126.43(18) . . ?
Fe C6 Sb2 124.62(11) . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 Fe 70.11(15) . . ?
C6 C7 Fe 68.85(13) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe C7 H7 126.4 . . ?
C9 C8 C7 108.6(2) . . ?
C9 C8 Fe 69.65(15) . . ?
C7 C8 Fe 69.17(14) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 127.0 . . ?
C8 C9 C10 108.5(2) . . ?
C8 C9 Fe 69.86(15) . . ?
C10 C9 Fe 69.30(14) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 107.6(2) . . ?
C9 C10 Fe 69.95(14) . . ?
C6 C10 Fe 68.81(13) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 126.6 . . ?
C12 C11 C16 120.2(2) . . ?
C12 C11 Sb1 120.44(16) . . ?
C16 C11 Sb1 119.31(16) . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.6(2) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C22 C17 C18 119.9(2) . . ?
C22 C17 Sb1 119.04(17) . . ?
C18 C17 Sb1 120.88(17) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 119.7(2) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C28 120.2(2) . . ?
C24 C23 Sb2 118.90(17) . . ?
C28 C23 Sb2 120.90(18) . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 119.4(2) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
C34 C29 C30 119.8(2) . . ?
C34 C29 Sb2 118.65(16) . . ?
C30 C29 Sb2 121.54(17) . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.3(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
Cl2S C1S Cl1S 111.22(17) . . ?
Cl2S C1S Cl3S 110.87(17) . . ?
Cl1S C1S Cl3S 110.91(17) . . ?
Cl2S C1S H1S 107.9 . . ?
Cl1S C1S H1S 107.9 . . ?
Cl3S C1S H1S 107.9 . . ?

_refine_diff_density_max         1.010
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_ja9_sq
_database_code_depnum_ccdc_archive 'CCDC 2219064'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H42 Cl Fe Ru Sb2, F6 P, 0.5(C H2 Cl2), 0.5(C4 H10 O)'
_chemical_formula_sum            'C46.50 H48 Cl2 F6 Fe O0.50 P Ru Sb2'
_chemical_formula_weight         1231.14

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'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   11.7079(6)
_cell_length_b                   29.3735(15)
_cell_length_c                   13.4240(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.153(2)
_cell_angle_gamma                90
_cell_volume                     4544.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9569
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.56

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.027
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            106826
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.240
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10468
_reflns_number_gt                9548
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+7.0940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10468
_refine_ls_number_parameters     530
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0479
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.007
_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
Ru Ru 0.53465(2) 0.84490(2) 0.61118(2) 0.01545(4) Uani 1 1 d . . . . .
Sb1 Sb 0.50987(2) 0.92039(2) 0.70574(2) 0.01512(4) Uani 1 1 d . . . . .
Sb2 Sb 0.31457(2) 0.83890(2) 0.53739(2) 0.01308(3) Uani 1 1 d . . . . .
Cl Cl 0.53916(5) 0.89782(2) 0.47531(4) 0.02372(11) Uani 1 1 d . . . . .
Fe Fe 0.21210(3) 0.95572(2) 0.58580(2) 0.01739(7) Uani 1 1 d . . . . .
C1 C 0.38148(18) 0.96754(7) 0.64620(16) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.3075(2) 0.99124(8) 0.70312(18) 0.0242(5) Uani 1 1 d . . . . .
H2 H 0.305336 0.987258 0.772992 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2378(2) 1.02184(8) 0.6359(2) 0.0296(6) Uani 1 1 d . . . . .
H3 H 0.181013 1.041973 0.653486 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2672(2) 1.01726(8) 0.5394(2) 0.0279(5) Uani 1 1 d . . . . .
H4 H 0.233170 1.033653 0.480569 0.033 Uiso 1 1 calc R U . . .
C5 C 0.35616(19) 0.98400(8) 0.54431(18) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.392320 0.974419 0.489830 0.026 Uiso 1 1 calc R U . . .
C6 C 0.18821(18) 0.88826(7) 0.55162(17) 0.0174(4) Uani 1 1 d . . . . .
C7 C 0.1375(2) 0.89972(8) 0.6384(2) 0.0255(5) Uani 1 1 d . . . . .
H7 H 0.157317 0.886908 0.704138 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0518(2) 0.93395(9) 0.6075(2) 0.0345(6) Uani 1 1 d . . . . .
H8 H 0.004420 0.947848 0.649496 0.041 Uiso 1 1 calc R U . . .
C9 C 0.0492(2) 0.94364(8) 0.5044(2) 0.0331(6) Uani 1 1 d . . . . .
H9 H -0.000457 0.965011 0.465104 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1333(2) 0.91610(7) 0.46917(18) 0.0234(5) Uani 1 1 d . . . . .
H10 H 0.150289 0.916099 0.402534 0.028 Uiso 1 1 calc R U . . .
C11 C 0.65342(19) 0.96636(8) 0.73059(16) 0.0196(4) Uani 1 1 d . . . . .
C12 C 0.7663(2) 0.95054(9) 0.76320(18) 0.0259(5) Uani 1 1 d . . . . .
H12 H 0.780770 0.918786 0.770571 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8575(2) 0.98145(10) 0.78491(19) 0.0320(6) Uani 1 1 d . . . . .
H13 H 0.934269 0.970753 0.807612 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8367(2) 1.02766(10) 0.77349(19) 0.0331(6) Uani 1 1 d . . . . .
H14 H 0.899243 1.048602 0.787987 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7249(2) 1.04351(9) 0.74097(19) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.710881 1.075279 0.733214 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6329(2) 1.01290(8) 0.71964(17) 0.0231(5) Uani 1 1 d . . . . .
H16 H 0.556234 1.023804 0.697628 0.028 Uiso 1 1 calc R U . . .
C17 C 0.47920(19) 0.91501(7) 0.85713(16) 0.0195(4) Uani 1 1 d . . . . .
C18 C 0.3887(2) 0.88826(10) 0.8776(2) 0.0335(6) Uani 1 1 d . . . . .
H18 H 0.341840 0.871980 0.824345 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3657(3) 0.88504(11) 0.9758(2) 0.0421(7) Uani 1 1 d . . . . .
H19 H 0.302054 0.867429 0.989033 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4361(3) 0.90758(10) 1.0535(2) 0.0367(6) Uani 1 1 d . . . . .
H20 H 0.422093 0.904769 1.120849 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5263(3) 0.93410(11) 1.0339(2) 0.0452(8) Uani 1 1 d . . . . .
H21 H 0.574126 0.949742 1.087620 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5478(2) 0.93808(10) 0.93559(19) 0.0356(6) Uani 1 1 d . . . . .
H22 H 0.609677 0.956710 0.922270 0.043 Uiso 1 1 calc R U . . .
C23 C 0.27799(19) 0.82968(7) 0.37774(15) 0.0166(4) Uani 1 1 d . . . . .
C24 C 0.1631(2) 0.83144(7) 0.32772(17) 0.0202(4) Uani 1 1 d . . . . .
H24 H 0.102365 0.835798 0.365244 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1373(2) 0.82685(8) 0.22341(18) 0.0245(5) Uani 1 1 d . . . . .
H25 H 0.059165 0.828933 0.189312 0.029 Uiso 1 1 calc R U . . .
C26 C 0.2256(2) 0.81921(8) 0.16890(17) 0.0267(5) Uani 1 1 d . . . . .
H26 H 0.207905 0.815974 0.097425 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3394(2) 0.81630(9) 0.21835(18) 0.0276(5) Uani 1 1 d . . . . .
H27 H 0.399438 0.810373 0.180864 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3665(2) 0.82202(8) 0.32291(17) 0.0221(5) Uani 1 1 d . . . . .
H28 H 0.444915 0.820702 0.356543 0.026 Uiso 1 1 calc R U . . .
C29 C 0.23121(19) 0.77916(7) 0.58040(17) 0.0201(4) Uani 1 1 d . . . . .
C30 C 0.2384(2) 0.73886(8) 0.52699(19) 0.0262(5) Uani 1 1 d . . . . .
H30 H 0.275718 0.738768 0.469651 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1912(2) 0.69887(9) 0.5571(2) 0.0350(6) Uani 1 1 d . . . . .
H31 H 0.196766 0.671454 0.520687 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1361(3) 0.69900(9) 0.6403(3) 0.0411(7) Uani 1 1 d . . . . .
H32 H 0.103849 0.671642 0.660971 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1278(3) 0.73915(10) 0.6936(3) 0.0431(7) Uani 1 1 d . . . . .
H33 H 0.089874 0.739214 0.750610 0.052 Uiso 1 1 calc R U . . .
C34 C 0.1752(2) 0.77919(8) 0.6633(2) 0.0326(6) Uani 1 1 d . . . . .
H34 H 0.169131 0.806626 0.699521 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6952(2) 0.80968(9) 0.57442(19) 0.0301(6) Uani 1 1 d . . . . .
C36 C 0.7213(2) 0.82933(9) 0.67224(19) 0.0283(5) Uani 1 1 d . . . . .
H36 H 0.785641 0.849321 0.688652 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6518(2) 0.81927(9) 0.74538(17) 0.0255(5) Uani 1 1 d . . . . .
H37 H 0.669200 0.833374 0.809965 0.031 Uiso 1 1 calc R U . . .
C38 C 0.5576(2) 0.78895(8) 0.72529(19) 0.0272(5) Uani 1 1 d . . . . .
C39 C 0.5319(2) 0.77007(8) 0.6268(2) 0.0299(5) Uani 1 1 d . . . . .
H39 H 0.467770 0.749959 0.610546 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5986(2) 0.78028(9) 0.55245(19) 0.0315(6) Uani 1 1 d . . . . .
H40 H 0.578679 0.767298 0.486867 0.038 Uiso 1 1 calc R U . . .
C41 C 0.7672(3) 0.81866(14) 0.4949(2) 0.0521(9) Uani 1 1 d D . . . .
H41 H 0.712559 0.824911 0.430994 0.062 Uiso 0.730(5) 1 d R U P A 1
H41A H 0.773252 0.852036 0.509521 0.062 Uiso 0.270(5) 1 d R U P A 2
C42 C 0.8313(4) 0.77227(14) 0.4798(4) 0.0470(12) Uani 0.730(5) 1 d . . P A 1
H42A H 0.873172 0.775323 0.423083 0.070 Uiso 0.730(5) 1 calc R U P A 1
H42B H 0.774023 0.747751 0.465518 0.070 Uiso 0.730(5) 1 calc R U P A 1
H42C H 0.886419 0.765078 0.541653 0.070 Uiso 0.730(5) 1 calc R U P A 1
C43 C 0.8414(3) 0.85655(14) 0.5118(3) 0.0400(10) Uani 0.730(5) 1 d . . P A 1
H43A H 0.797031 0.883327 0.526130 0.060 Uiso 0.730(5) 1 calc R U P A 1
H43B H 0.875733 0.862251 0.451512 0.060 Uiso 0.730(5) 1 calc R U P A 1
H43C H 0.903181 0.850488 0.569724 0.060 Uiso 0.730(5) 1 calc R U P A 1
C42A C 0.9074(8) 0.8102(4) 0.5387(8) 0.034(2) Uani 0.270(5) 1 d . U P A 2
H42D H 0.923284 0.777398 0.542959 0.051 Uiso 0.270(5) 1 calc R U P A 2
H42E H 0.928046 0.823758 0.606183 0.051 Uiso 0.270(5) 1 calc R U P A 2
H42F H 0.953548 0.824331 0.492923 0.051 Uiso 0.270(5) 1 calc R U P A 2
C43A C 0.7404(9) 0.8248(4) 0.3866(3) 0.041(3) Uani 0.270(5) 1 d D U P A 2
H43D H 0.739332 0.795140 0.353151 0.061 Uiso 0.270(5) 1 calc R U P A 2
H43E H 0.799451 0.844238 0.364892 0.061 Uiso 0.270(5) 1 calc R U P A 2
H43F H 0.664093 0.839265 0.368369 0.061 Uiso 0.270(5) 1 calc R U P A 2
C44 C 0.4887(3) 0.77573(10) 0.8052(2) 0.0400(7) Uani 1 1 d . . . . .
H44A H 0.525795 0.749687 0.843584 0.060 Uiso 1 1 calc R U . . .
H44B H 0.409718 0.767405 0.773028 0.060 Uiso 1 1 calc R U . . .
H44C H 0.485636 0.801464 0.851107 0.060 Uiso 1 1 calc R U . . .
P P 0.49070(6) 0.66182(2) 0.39369(5) 0.02657(13) Uani 1 1 d . . . . .
F1 F 0.61801(15) 0.68136(7) 0.39321(14) 0.0517(5) Uani 1 1 d . . . . .
F2 F 0.43462(18) 0.70856(7) 0.34820(17) 0.0623(6) Uani 1 1 d . . . . .
F3 F 0.49203(17) 0.68153(7) 0.50413(13) 0.0553(5) Uani 1 1 d . . . . .
F4 F 0.54532(17) 0.61647(7) 0.4434(2) 0.0714(7) Uani 1 1 d . . . . .
F5 F 0.48517(17) 0.64261(11) 0.28417(16) 0.0824(9) Uani 1 1 d . . . . .
F6 F 0.36234(13) 0.64274(6) 0.39485(12) 0.0390(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
Ru C37 2.196(2) . ?
Ru C39 2.209(2) . ?
Ru C38 2.230(2) . ?
Ru C40 2.235(2) . ?
Ru C36 2.241(2) . ?
Ru C35 2.275(2) . ?
Ru Cl 2.4040(6) . ?
Ru Sb1 2.5965(2) . ?
Ru Sb2 2.5985(2) . ?
Sb1 C1 2.096(2) . ?
Sb1 C17 2.131(2) . ?
Sb1 C11 2.136(2) . ?
Sb2 C6 2.104(2) . ?
Sb2 C23 2.127(2) . ?
Sb2 C29 2.136(2) . ?
Fe C1 2.036(2) . ?
Fe C10 2.037(2) . ?
Fe C6 2.042(2) . ?
Fe C5 2.044(2) . ?
Fe C7 2.045(2) . ?
Fe C2 2.048(2) . ?
Fe C8 2.052(3) . ?
Fe C4 2.053(2) . ?
Fe C9 2.055(2) . ?
Fe C3 2.060(2) . ?
C1 C5 1.432(3) . ?
C1 C2 1.432(3) . ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(3) . ?
C6 C7 1.437(3) . ?
C7 C8 1.430(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.391(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.393(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.384(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.391(3) . ?
C23 C24 1.394(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.389(3) . ?
C29 C30 1.394(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.412(4) . ?
C35 C36 1.418(3) . ?
C35 C41 1.495(4) . ?
C36 C37 1.412(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.407(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.417(4) . ?
C38 C44 1.502(4) . ?
C39 C40 1.404(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C43 1.406(6) . ?
C41 C43A 1.443(3) . ?
C41 C42 1.586(5) . ?
C41 C42A 1.662(10) . ?
C41 H41 0.9925 . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
P F5 1.5654(19) . ?
P F4 1.574(2) . ?
P F3 1.5892(18) . ?
P F2 1.5960(19) . ?
P F1 1.5982(18) . ?
P F6 1.6066(17) . ?

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
C37 Ru C39 66.33(9) . . ?
C37 Ru C38 37.04(10) . . ?
C39 Ru C38 37.22(9) . . ?
C37 Ru C40 78.37(9) . . ?
C39 Ru C40 36.83(10) . . ?
C38 Ru C40 66.99(10) . . ?
C37 Ru C36 37.10(9) . . ?
C39 Ru C36 77.99(10) . . ?
C38 Ru C36 66.86(10) . . ?
C40 Ru C36 65.79(10) . . ?
C37 Ru C35 66.52(9) . . ?
C39 Ru C35 66.08(10) . . ?
C38 Ru C35 79.05(9) . . ?
C40 Ru C35 36.48(10) . . ?
C36 Ru C35 36.58(9) . . ?
C37 Ru Cl 138.59(7) . . ?
C39 Ru Cl 135.88(7) . . ?
C38 Ru Cl 168.94(7) . . ?
C40 Ru Cl 103.18(7) . . ?
C36 Ru Cl 105.01(7) . . ?
C35 Ru Cl 90.00(7) . . ?
C37 Ru Sb1 89.95(6) . . ?
C39 Ru Sb1 143.01(7) . . ?
C38 Ru Sb1 107.68(7) . . ?
C40 Ru Sb1 166.19(7) . . ?
C36 Ru Sb1 100.44(7) . . ?
C35 Ru Sb1 131.47(7) . . ?
Cl Ru Sb1 80.684(15) . . ?
C37 Ru Sb2 136.34(7) . . ?
C39 Ru Sb2 86.48(7) . . ?
C38 Ru Sb2 101.71(7) . . ?
C40 Ru Sb2 100.34(7) . . ?
C36 Ru Sb2 164.33(7) . . ?
C35 Ru Sb2 133.50(7) . . ?
Cl Ru Sb2 84.698(15) . . ?
Sb1 Ru Sb2 93.184(7) . . ?
C1 Sb1 C17 100.52(9) . . ?
C1 Sb1 C11 97.67(8) . . ?
C17 Sb1 C11 99.10(8) . . ?
C1 Sb1 Ru 120.82(6) . . ?
C17 Sb1 Ru 117.07(6) . . ?
C11 Sb1 Ru 117.62(6) . . ?
C6 Sb2 C23 99.17(8) . . ?
C6 Sb2 C29 100.34(8) . . ?
C23 Sb2 C29 98.46(8) . . ?
C6 Sb2 Ru 125.77(6) . . ?
C23 Sb2 Ru 113.74(6) . . ?
C29 Sb2 Ru 114.98(6) . . ?
C1 Fe C10 132.94(9) . . ?
C1 Fe C6 109.90(8) . . ?
C10 Fe C6 41.17(9) . . ?
C1 Fe C5 41.09(9) . . ?
C10 Fe C5 107.86(10) . . ?
C6 Fe C5 114.85(9) . . ?
C1 Fe C7 116.42(10) . . ?
C10 Fe C7 69.06(10) . . ?
C6 Fe C7 41.17(9) . . ?
C5 Fe C7 147.57(9) . . ?
C1 Fe C2 41.06(9) . . ?
C10 Fe C2 173.62(9) . . ?
C6 Fe C2 134.54(9) . . ?
C5 Fe C2 68.78(10) . . ?
C7 Fe C2 110.63(10) . . ?
C1 Fe C8 148.00(11) . . ?
C10 Fe C8 68.23(11) . . ?
C6 Fe C8 68.71(9) . . ?
C5 Fe C8 170.07(11) . . ?
C7 Fe C8 40.85(10) . . ?
C2 Fe C8 115.99(11) . . ?
C1 Fe C4 68.57(9) . . ?
C10 Fe C4 113.19(10) . . ?
C6 Fe C4 145.51(10) . . ?
C5 Fe C4 40.61(10) . . ?
C7 Fe C4 171.50(10) . . ?
C2 Fe C4 68.10(10) . . ?
C8 Fe C4 131.42(11) . . ?
C1 Fe C9 171.48(11) . . ?
C10 Fe C9 40.56(10) . . ?
C6 Fe C9 68.62(9) . . ?
C5 Fe C9 131.19(11) . . ?
C7 Fe C9 68.40(11) . . ?
C2 Fe C9 145.68(10) . . ?
C8 Fe C9 40.09(12) . . ?
C4 Fe C9 107.60(10) . . ?
C1 Fe C3 68.47(9) . . ?
C10 Fe C3 144.12(10) . . ?
C6 Fe C3 174.00(10) . . ?
C5 Fe C3 68.02(10) . . ?
C7 Fe C3 133.79(11) . . ?
C2 Fe C3 40.55(10) . . ?
C8 Fe C3 109.39(10) . . ?
C4 Fe C3 39.95(11) . . ?
C9 Fe C3 113.89(10) . . ?
C5 C1 C2 107.6(2) . . ?
C5 C1 Fe 69.75(12) . . ?
C2 C1 Fe 69.95(13) . . ?
C5 C1 Sb1 126.96(16) . . ?
C2 C1 Sb1 125.31(17) . . ?
Fe C1 Sb1 128.45(10) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 Fe 70.17(13) . . ?
C1 C2 Fe 68.99(12) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 126.2 . . ?
C4 C3 C2 108.5(2) . . ?
C4 C3 Fe 69.73(13) . . ?
C2 C3 Fe 69.28(13) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 126.8 . . ?
C3 C4 C5 108.6(2) . . ?
C3 C4 Fe 70.32(14) . . ?
C5 C4 Fe 69.35(13) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 126.2 . . ?
C4 C5 C1 107.7(2) . . ?
C4 C5 Fe 70.04(14) . . ?
C1 C5 Fe 69.16(13) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.2 . . ?
C10 C6 C7 107.4(2) . . ?
C10 C6 Fe 69.21(12) . . ?
C7 C6 Fe 69.54(13) . . ?
C10 C6 Sb2 123.34(16) . . ?
C7 C6 Sb2 129.23(17) . . ?
Fe C6 Sb2 128.20(10) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 Fe 69.81(14) . . ?
C6 C7 Fe 69.29(13) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe C7 H7 126.2 . . ?
C9 C8 C7 108.6(2) . . ?
C9 C8 Fe 70.07(15) . . ?
C7 C8 Fe 69.34(13) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 108.5(2) . . ?
C8 C9 Fe 69.84(14) . . ?
C10 C9 Fe 69.03(13) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.9 . . ?
C9 C10 C6 108.1(2) . . ?
C9 C10 Fe 70.41(14) . . ?
C6 C10 Fe 69.62(12) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 125.6 . . ?
C16 C11 C12 119.8(2) . . ?
C16 C11 Sb1 119.24(16) . . ?
C12 C11 Sb1 120.90(17) . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.0(2) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C22 C17 C18 119.2(2) . . ?
C22 C17 Sb1 121.12(17) . . ?
C18 C17 Sb1 119.66(17) . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.2(2) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C28 C23 C24 119.8(2) . . ?
C28 C23 Sb2 121.14(16) . . ?
C24 C23 Sb2 119.10(16) . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 119.6(2) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C34 C29 C30 119.5(2) . . ?
C34 C29 Sb2 121.28(17) . . ?
C30 C29 Sb2 119.13(17) . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C29 C34 C33 120.2(2) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C40 C35 C36 118.4(2) . . ?
C40 C35 C41 119.3(3) . . ?
C36 C35 C41 122.2(3) . . ?
C40 C35 Ru 70.21(13) . . ?
C36 C35 Ru 70.42(13) . . ?
C41 C35 Ru 131.74(19) . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 Ru 69.70(13) . . ?
C35 C36 Ru 73.00(13) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
Ru C36 H36 129.9 . . ?
C38 C37 C36 121.9(2) . . ?
C38 C37 Ru 72.81(13) . . ?
C36 C37 Ru 73.20(13) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
Ru C37 H37 127.0 . . ?
C37 C38 C39 117.2(2) . . ?
C37 C38 C44 121.9(2) . . ?
C39 C38 C44 120.9(3) . . ?
C37 C38 Ru 70.15(13) . . ?
C39 C38 Ru 70.56(14) . . ?
C44 C38 Ru 131.78(17) . . ?
C40 C39 C38 121.8(2) . . ?
C40 C39 Ru 72.60(14) . . ?
C38 C39 Ru 72.22(14) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
Ru C39 H39 128.4 . . ?
C39 C40 C35 120.5(2) . . ?
C39 C40 Ru 70.58(14) . . ?
C35 C40 Ru 73.31(14) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
Ru C40 H40 128.7 . . ?
C43 C41 C35 115.7(3) . . ?
C43A C41 C35 133.7(5) . . ?
C43 C41 C42 114.1(3) . . ?
C35 C41 C42 106.2(3) . . ?
C43A C41 C42A 113.7(6) . . ?
C35 C41 C42A 111.5(4) . . ?
C43 C41 H41 106.2 . . ?
C35 C41 H41 106.9 . . ?
C42 C41 H41 107.2 . . ?
C43A C41 H41A 94.0 . . ?
C35 C41 H41A 93.6 . . ?
C42A C41 H41A 92.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F5 P F4 92.27(16) . . ?
F5 P F3 178.21(12) . . ?
F4 P F3 88.64(13) . . ?
F5 P F2 90.27(15) . . ?
F4 P F2 177.43(14) . . ?
F3 P F2 88.81(12) . . ?
F5 P F1 90.57(11) . . ?
F4 P F1 89.78(11) . . ?
F3 P F1 90.98(11) . . ?
F2 P F1 90.61(11) . . ?
F5 P F6 89.97(11) . . ?
F4 P F6 90.65(11) . . ?
F3 P F6 88.47(10) . . ?
F2 P F6 88.94(10) . . ?
F1 P F6 179.29(11) . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.082



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

data_mo_js332
_database_code_depnum_ccdc_archive 'CCDC 2219069'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H43 Cl Fe Ru Sb2'
_chemical_formula_sum            'C44 H43 Cl Fe Ru Sb2'
_chemical_formula_weight         1007.65

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.6926(6)
_cell_length_b                   30.7225(15)
_cell_length_c                   11.8129(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.336(2)
_cell_angle_gamma                90
_cell_volume                     3735.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9423
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.54

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06

_exptl_absorpt_coefficient_mu    2.311
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            116841
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         27.618
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8630
_reflns_number_gt                7965
_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       'Bruker Instrument Service vV6.2.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+5.0777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8630
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0410
_refine_ls_wR_factor_gt          0.0400
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
Sb1 Sb 0.86116(2) 0.33523(2) 0.39916(2) 0.01223(3) Uani 1 1 d . . . . .
Sb2 Sb 0.53998(2) 0.37610(2) 0.15434(2) 0.01312(3) Uani 1 1 d . . . . .
Ru Ru 0.72946(2) 0.40509(2) 0.36386(2) 0.01272(4) Uani 1 1 d . . . . .
Fe Fe 0.59361(3) 0.25530(2) 0.21958(3) 0.01240(6) Uani 1 1 d . . . . .
Cl Cl 0.62104(5) 0.36572(2) 0.47068(5) 0.02089(10) Uani 1 1 d . . . . .
C1 C 0.77951(19) 0.27243(6) 0.35016(19) 0.0138(4) Uani 1 1 d . . . . .
C2 C 0.7155(2) 0.25097(7) 0.41174(19) 0.0161(4) Uani 1 1 d . . . . .
H2 H 0.6998 0.2628 0.4774 0.019 Uiso 1 1 calc R U . . .
C3 C 0.6793(2) 0.20864(7) 0.3572(2) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.6357 0.1873 0.3806 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7195(2) 0.20379(7) 0.2620(2) 0.0185(4) Uani 1 1 d . . . . .
H4 H 0.7070 0.1788 0.2102 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7819(2) 0.24302(7) 0.2579(2) 0.0169(4) Uani 1 1 d . . . . .
H5 H 0.8189 0.2487 0.2031 0.020 Uiso 1 1 calc R U . . .
C6 C 0.48230(19) 0.30958(7) 0.12987(19) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.43061(19) 0.28617(7) 0.2005(2) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.4182 0.2975 0.2687 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4011(2) 0.24300(7) 0.1508(2) 0.0228(5) Uani 1 1 d . . . . .
H8 H 0.3647 0.2207 0.1795 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4356(2) 0.23905(7) 0.0512(2) 0.0224(5) Uani 1 1 d . . . . .
H9 H 0.4268 0.2136 0.0019 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4856(2) 0.27986(7) 0.03784(19) 0.0181(4) Uani 1 1 d . . . . .
H10 H 0.5160 0.2863 -0.0219 0.022 Uiso 1 1 calc R U . . .
C11 C 0.9830(2) 0.33233(7) 0.3105(2) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.9209(2) 0.32872(7) 0.1765(2) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.8290 0.3259 0.1303 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9922(2) 0.32926(8) 0.1104(2) 0.0275(5) Uani 1 1 d . . . . .
H13 H 0.9497 0.3257 0.0197 0.033 Uiso 1 1 calc R U . . .
C14 C 1.1254(2) 0.33503(8) 0.1770(2) 0.0278(5) Uani 1 1 d . . . . .
H14 H 1.1741 0.3362 0.1317 0.033 Uiso 1 1 calc R U . . .
C15 C 1.1874(2) 0.33906(8) 0.3090(2) 0.0264(5) Uani 1 1 d . . . . .
H15 H 1.2789 0.3431 0.3544 0.032 Uiso 1 1 calc R U . . .
C16 C 1.1169(2) 0.33724(7) 0.3762(2) 0.0205(4) Uani 1 1 d . . . . .
H16 H 1.1606 0.3394 0.4674 0.025 Uiso 1 1 calc R U . . .
C17 C 0.99072(19) 0.32013(7) 0.59561(19) 0.0161(4) Uani 1 1 d . . . . .
C18 C 0.9738(2) 0.34227(7) 0.6894(2) 0.0206(4) Uani 1 1 d . . . . .
H18 H 0.9092 0.3642 0.6648 0.025 Uiso 1 1 calc R U . . .
C19 C 1.0511(2) 0.33237(8) 0.8191(2) 0.0250(5) Uani 1 1 d . . . . .
H19 H 1.0400 0.3479 0.8828 0.030 Uiso 1 1 calc R U . . .
C20 C 1.1434(2) 0.30012(8) 0.8547(2) 0.0265(5) Uani 1 1 d . . . . .
H20 H 1.1959 0.2933 0.9431 0.032 Uiso 1 1 calc R U . . .
C21 C 1.1600(2) 0.27771(8) 0.7623(2) 0.0278(5) Uani 1 1 d . . . . .
H21 H 1.2239 0.2555 0.7873 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0834(2) 0.28750(7) 0.6322(2) 0.0222(5) Uani 1 1 d . . . . .
H22 H 1.0947 0.2718 0.5689 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5338(2) 0.38434(7) -0.0288(2) 0.0183(4) Uani 1 1 d . . . . .
C24 C 0.4268(2) 0.37188(7) -0.1441(2) 0.0231(5) Uani 1 1 d . . . . .
H24 H 0.3536 0.3588 -0.1432 0.028 Uiso 1 1 calc R U . . .
C25 C 0.4274(3) 0.37859(8) -0.2608(2) 0.0318(6) Uani 1 1 d . . . . .
H25 H 0.3540 0.3705 -0.3391 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5342(3) 0.39696(8) -0.2628(2) 0.0362(6) Uani 1 1 d . . . . .
H26 H 0.5342 0.4013 -0.3425 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6406(3) 0.40891(8) -0.1498(3) 0.0335(6) Uani 1 1 d . . . . .
H27 H 0.7140 0.4216 -0.1513 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6407(2) 0.40247(7) -0.0327(2) 0.0248(5) Uani 1 1 d . . . . .
H28 H 0.7148 0.4106 0.0452 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3616(2) 0.40818(7) 0.1172(2) 0.0196(4) Uani 1 1 d . . . . .
C30 C 0.3449(2) 0.41726(8) 0.2240(2) 0.0296(5) Uani 1 1 d . . . . .
H30 H 0.4087 0.4079 0.3068 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2364(3) 0.43972(9) 0.2115(3) 0.0366(6) Uani 1 1 d . . . . .
H31 H 0.2260 0.4453 0.2852 0.044 Uiso 1 1 calc R U . . .
C32 C 0.1438(3) 0.45393(9) 0.0920(3) 0.0381(6) Uani 1 1 d . . . . .
H32 H 0.0693 0.4692 0.0830 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1599(3) 0.44582(9) -0.0132(3) 0.0388(6) Uani 1 1 d . . . . .
H33 H 0.0966 0.4558 -0.0953 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2680(2) 0.42305(8) -0.0016(2) 0.0305(5) Uani 1 1 d . . . . .
H34 H 0.2776 0.4177 -0.0758 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6955(2) 0.47165(7) 0.4053(2) 0.0216(5) Uani 1 1 d . . . . .
C36 C 0.7171(2) 0.47209(7) 0.2962(2) 0.0212(4) Uani 1 1 d . . . . .
C37 C 0.8452(2) 0.45514(7) 0.3352(2) 0.0207(4) Uani 1 1 d . . . . .
C38 C 0.9034(2) 0.44566(7) 0.4709(2) 0.0216(5) Uani 1 1 d . . . . .
C39 C 0.8112(2) 0.45511(7) 0.5133(2) 0.0225(5) Uani 1 1 d . . . . .
C40 C 0.5819(3) 0.49017(8) 0.4138(3) 0.0349(6) Uani 1 1 d . . . . .
H40A H 0.6039 0.5193 0.4522 0.052 Uiso 1 1 calc R U . . .
H40B H 0.5598 0.4713 0.4673 0.052 Uiso 1 1 calc R U . . .
H40C H 0.5074 0.4922 0.3274 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6267(3) 0.49198(8) 0.1687(2) 0.0299(5) Uani 1 1 d . . . . .
H41A H 0.5368 0.4847 0.1462 0.045 Uiso 1 1 calc R U . . .
H41B H 0.6467 0.4806 0.1026 0.045 Uiso 1 1 calc R U . . .
H41C H 0.6376 0.5237 0.1740 0.045 Uiso 1 1 calc R U . . .
C42 C 0.9185(2) 0.45573(8) 0.2597(3) 0.0299(5) Uani 1 1 d . . . . .
H42A H 0.8583 0.4621 0.1693 0.045 Uiso 1 1 calc R U . . .
H42B H 0.9590 0.4273 0.2662 0.045 Uiso 1 1 calc R U . . .
H42C H 0.9859 0.4782 0.2943 0.045 Uiso 1 1 calc R U . . .
C43 C 1.0441(2) 0.43354(8) 0.5532(3) 0.0304(5) Uani 1 1 d . . . . .
H43A H 1.0977 0.4599 0.5757 0.046 Uiso 1 1 calc R U . . .
H43B H 1.0710 0.4136 0.5055 0.046 Uiso 1 1 calc R U . . .
H43C H 1.0550 0.4193 0.6320 0.046 Uiso 1 1 calc R U . . .
C44 C 0.8275(3) 0.45130(8) 0.6466(2) 0.0330(6) Uani 1 1 d . . . . .
H44A H 0.9117 0.4378 0.7030 0.049 Uiso 1 1 calc R U . . .
H44B H 0.7577 0.4332 0.6449 0.049 Uiso 1 1 calc R U . . .
H44C H 0.8239 0.4803 0.6792 0.049 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
Sb1 C1 2.108(2) . ?
Sb1 C11 2.133(2) . ?
Sb1 C17 2.135(2) . ?
Sb1 Ru 2.5577(2) . ?
Sb2 C6 2.128(2) . ?
Sb2 C23 2.145(2) . ?
Sb2 C29 2.156(2) . ?
Sb2 Ru 2.5735(2) . ?
Ru C37 2.178(2) . ?
Ru C35 2.182(2) . ?
Ru C36 2.188(2) . ?
Ru C39 2.188(2) . ?
Ru C38 2.202(2) . ?
Ru Cl 2.4861(5) . ?
Fe C2 2.032(2) . ?
Fe C8 2.033(2) . ?
Fe C9 2.033(2) . ?
Fe C3 2.039(2) . ?
Fe C7 2.043(2) . ?
Fe C1 2.049(2) . ?
Fe C10 2.049(2) . ?
Fe C4 2.055(2) . ?
Fe C5 2.061(2) . ?
Fe C6 2.071(2) . ?
C1 C5 1.426(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(3) . ?
C6 C10 1.434(3) . ?
C7 C8 1.425(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.387(3) . ?
C11 C12 1.398(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.386(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.389(3) . ?
C23 C24 1.396(3) . ?
C24 C25 1.397(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.384(3) . ?
C29 C30 1.394(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.426(3) . ?
C35 C39 1.441(3) . ?
C35 C40 1.492(3) . ?
C36 C37 1.440(3) . ?
C36 C41 1.498(3) . ?
C37 C38 1.443(3) . ?
C37 C42 1.502(3) . ?
C38 C39 1.418(3) . ?
C38 C43 1.507(3) . ?
C39 C44 1.499(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C1 Sb1 C11 98.51(8) . . ?
C1 Sb1 C17 95.43(8) . . ?
C11 Sb1 C17 103.28(8) . . ?
C1 Sb1 Ru 124.34(5) . . ?
C11 Sb1 Ru 116.47(6) . . ?
C17 Sb1 Ru 114.91(6) . . ?
C6 Sb2 C23 96.87(8) . . ?
C6 Sb2 C29 101.41(8) . . ?
C23 Sb2 C29 100.05(8) . . ?
C6 Sb2 Ru 122.39(5) . . ?
C23 Sb2 Ru 122.06(6) . . ?
C29 Sb2 Ru 110.22(6) . . ?
C37 Ru C35 64.27(8) . . ?
C37 Ru C36 38.50(8) . . ?
C35 Ru C36 38.09(8) . . ?
C37 Ru C39 64.15(8) . . ?
C35 Ru C39 38.50(9) . . ?
C36 Ru C39 64.03(8) . . ?
C37 Ru C38 38.46(8) . . ?
C35 Ru C38 63.73(8) . . ?
C36 Ru C38 63.91(8) . . ?
C39 Ru C38 37.68(8) . . ?
C37 Ru Cl 157.86(6) . . ?
C35 Ru Cl 98.70(6) . . ?
C36 Ru Cl 133.00(6) . . ?
C39 Ru Cl 93.72(6) . . ?
C38 Ru Cl 122.57(6) . . ?
C37 Ru Sb1 104.31(6) . . ?
C35 Ru Sb1 155.39(6) . . ?
C36 Ru Sb1 141.19(6) . . ?
C39 Ru Sb1 117.34(6) . . ?
C38 Ru Sb1 93.49(6) . . ?
Cl Ru Sb1 85.509(14) . . ?
C37 Ru Sb2 114.19(6) . . ?
C35 Ru Sb2 112.01(6) . . ?
C36 Ru Sb2 95.54(6) . . ?
C39 Ru Sb2 149.97(6) . . ?
C38 Ru Sb2 152.53(6) . . ?
Cl Ru Sb2 84.616(14) . . ?
Sb1 Ru Sb2 92.475(7) . . ?
C2 Fe C8 119.39(9) . . ?
C2 Fe C9 155.06(9) . . ?
C8 Fe C9 40.83(9) . . ?
C2 Fe C3 40.94(8) . . ?
C8 Fe C3 102.72(9) . . ?
C9 Fe C3 118.83(9) . . ?
C2 Fe C7 106.06(9) . . ?
C8 Fe C7 40.92(9) . . ?
C9 Fe C7 68.82(9) . . ?
C3 Fe C7 119.63(9) . . ?
C2 Fe C1 40.98(8) . . ?
C8 Fe C1 157.87(9) . . ?
C9 Fe C1 161.20(9) . . ?
C3 Fe C1 68.64(8) . . ?
C7 Fe C1 124.38(8) . . ?
C2 Fe C10 161.99(8) . . ?
C8 Fe C10 68.58(9) . . ?
C9 Fe C10 40.82(9) . . ?
C3 Fe C10 156.87(9) . . ?
C7 Fe C10 68.56(9) . . ?
C1 Fe C10 126.89(8) . . ?
C2 Fe C4 68.64(8) . . ?
C8 Fe C4 118.91(9) . . ?
C9 Fe C4 105.24(9) . . ?
C3 Fe C4 40.51(9) . . ?
C7 Fe C4 155.12(9) . . ?
C1 Fe C4 68.46(8) . . ?
C10 Fe C4 123.58(9) . . ?
C2 Fe C5 68.46(8) . . ?
C8 Fe C5 156.68(9) . . ?
C9 Fe C5 123.38(9) . . ?
C3 Fe C5 68.05(8) . . ?
C7 Fe C5 162.25(9) . . ?
C1 Fe C5 40.60(8) . . ?
C10 Fe C5 111.14(9) . . ?
C4 Fe C5 40.40(8) . . ?
C2 Fe C6 124.16(8) . . ?
C8 Fe C6 68.74(8) . . ?
C9 Fe C6 68.80(8) . . ?
C3 Fe C6 157.83(8) . . ?
C7 Fe C6 40.79(8) . . ?
C1 Fe C6 111.28(8) . . ?
C10 Fe C6 40.74(8) . . ?
C4 Fe C6 161.53(8) . . ?
C5 Fe C6 127.32(8) . . ?
C5 C1 C2 107.56(17) . . ?
C5 C1 Fe 70.16(11) . . ?
C2 C1 Fe 68.89(11) . . ?
C5 C1 Sb1 128.25(15) . . ?
C2 C1 Sb1 124.12(14) . . ?
Fe C1 Sb1 128.46(10) . . ?
C3 C2 C1 107.81(18) . . ?
C3 C2 Fe 69.77(11) . . ?
C1 C2 Fe 70.13(11) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 125.6 . . ?
C4 C3 C2 108.43(18) . . ?
C4 C3 Fe 70.37(12) . . ?
C2 C3 Fe 69.30(11) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.1 . . ?
C3 C4 C5 107.84(18) . . ?
C3 C4 Fe 69.12(12) . . ?
C5 C4 Fe 70.03(12) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 108.36(18) . . ?
C4 C5 Fe 69.58(12) . . ?
C1 C5 Fe 69.24(11) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 126.9 . . ?
C7 C6 C10 106.97(18) . . ?
C7 C6 Fe 68.56(11) . . ?
C10 C6 Fe 68.83(11) . . ?
C7 C6 Sb2 126.62(15) . . ?
C10 C6 Sb2 126.40(15) . . ?
Fe C6 Sb2 128.46(10) . . ?
C8 C7 C6 108.28(19) . . ?
C8 C7 Fe 69.14(12) . . ?
C6 C7 Fe 70.64(12) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 108.25(19) . . ?
C9 C8 Fe 69.60(12) . . ?
C7 C8 Fe 69.93(12) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.2 . . ?
C8 C9 C10 108.05(19) . . ?
C8 C9 Fe 69.58(12) . . ?
C10 C9 Fe 70.21(12) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 125.8 . . ?
C9 C10 C6 108.45(19) . . ?
C9 C10 Fe 68.97(12) . . ?
C6 C10 Fe 70.44(11) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.4 . . ?
C16 C11 C12 119.0(2) . . ?
C16 C11 Sb1 124.10(16) . . ?
C12 C11 Sb1 116.74(15) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 119.40(19) . . ?
C22 C17 Sb1 122.85(15) . . ?
C18 C17 Sb1 117.59(15) . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 119.8(2) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 118.8(2) . . ?
C28 C23 Sb2 118.72(16) . . ?
C24 C23 Sb2 122.52(16) . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.8(2) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C34 C29 C30 117.9(2) . . ?
C34 C29 Sb2 125.45(17) . . ?
C30 C29 Sb2 116.44(16) . . ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.6(2) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C39 108.03(19) . . ?
C36 C35 C40 127.0(2) . . ?
C39 C35 C40 124.5(2) . . ?
C36 C35 Ru 71.17(12) . . ?
C39 C35 Ru 70.98(12) . . ?
C40 C35 Ru 129.43(16) . . ?
C35 C36 C37 108.1(2) . . ?
C35 C36 C41 124.7(2) . . ?
C37 C36 C41 126.9(2) . . ?
C35 C36 Ru 70.74(12) . . ?
C37 C36 Ru 70.39(12) . . ?
C41 C36 Ru 130.06(16) . . ?
C36 C37 C38 107.42(19) . . ?
C36 C37 C42 127.2(2) . . ?
C38 C37 C42 124.2(2) . . ?
C36 C37 Ru 71.11(12) . . ?
C38 C37 Ru 71.64(12) . . ?
C42 C37 Ru 132.24(15) . . ?
C39 C38 C37 108.3(2) . . ?
C39 C38 C43 127.1(2) . . ?
C37 C38 C43 124.1(2) . . ?
C39 C38 Ru 70.66(12) . . ?
C37 C38 Ru 69.90(12) . . ?
C43 C38 Ru 131.18(15) . . ?
C38 C39 C35 108.12(19) . . ?
C38 C39 C44 128.0(2) . . ?
C35 C39 C44 123.8(2) . . ?
C38 C39 Ru 71.66(12) . . ?
C35 C39 Ru 70.52(12) . . ?
C44 C39 Ru 125.58(16) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_ja74
_database_code_depnum_ccdc_archive 'CCDC 2219068'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H56 Ag Fe2 Sb4, F6 Sb'
_chemical_formula_sum            'C68 H56 Ag F6 Fe2 Sb5'
_chemical_formula_weight         1815.44

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'
Ag Ag -0.8971 1.1015 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.4717(8)
_cell_length_b                   14.6121(5)
_cell_length_c                   23.3149(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.2700(10)
_cell_angle_gamma                90
_cell_volume                     6262.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.936
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            489694
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         27.511
_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             14391
_reflns_number_gt                13699
_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       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+11.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14391
_refine_ls_number_parameters     756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Ag1 Ag 0.25250(2) 0.26888(2) 0.38011(2) 0.01997(4) Uani 1 1 d . . . . .
Fe1 Fe 0.48870(2) 0.23077(2) 0.36310(2) 0.02091(7) Uani 1 1 d . . . . .
Sb1 Sb 0.35765(2) 0.14921(2) 0.44004(2) 0.02077(4) Uani 1 1 d . . . . .
Sb2 Sb 0.31263(2) 0.34915(2) 0.30343(2) 0.01996(4) Uani 1 1 d . . . . .
C1 C 0.46069(13) 0.18234(17) 0.43520(10) 0.0223(5) Uani 1 1 d . . . . .
C2 C 0.49382(13) 0.27073(17) 0.44848(10) 0.0236(5) Uani 1 1 d . . . . .
H2 H 0.472052 0.324100 0.458194 0.028 Uiso 1 1 calc R U . . .
C3 C 0.56516(13) 0.26464(19) 0.44457(11) 0.0270(5) Uani 1 1 d . . . . .
H3 H 0.599440 0.313129 0.451529 0.032 Uiso 1 1 calc R U . . .
C4 C 0.57605(14) 0.17354(19) 0.42848(12) 0.0283(5) Uani 1 1 d . . . . .
H4 H 0.618875 0.150533 0.422613 0.034 Uiso 1 1 calc R U . . .
C5 C 0.51224(14) 0.12274(18) 0.42267(12) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.504904 0.059804 0.412217 0.032 Uiso 1 1 calc R U . . .
C6 C 0.40746(13) 0.29183(18) 0.29336(10) 0.0235(5) Uani 1 1 d . . . . .
C7 C 0.47533(13) 0.33854(19) 0.30442(11) 0.0266(5) Uani 1 1 d . . . . .
H7 H 0.484603 0.400943 0.315760 0.032 Uiso 1 1 calc R U . . .
C8 C 0.52632(15) 0.2754(2) 0.29550(12) 0.0319(6) Uani 1 1 d . . . . .
H8 H 0.575421 0.288444 0.299296 0.038 Uiso 1 1 calc R U . . .
C9 C 0.49119(15) 0.1895(2) 0.27993(12) 0.0333(6) Uani 1 1 d . . . . .
H9 H 0.512858 0.134873 0.271831 0.040 Uiso 1 1 calc R U . . .
C10 C 0.41796(14) 0.19907(19) 0.27852(11) 0.0281(5) Uani 1 1 d . . . . .
H10 H 0.382253 0.152069 0.269327 0.034 Uiso 1 1 calc R U . . .
C11 C 0.39013(13) 0.11551(16) 0.53407(11) 0.0234(5) Uani 1 1 d . . . . .
C12 C 0.46115(14) 0.13152(17) 0.57188(12) 0.0272(5) Uani 1 1 d . . . . .
H12 H 0.496041 0.155036 0.555298 0.033 Uiso 1 1 calc R U . . .
C13 C 0.48127(16) 0.11326(19) 0.63383(12) 0.0338(6) Uani 1 1 d . . . . .
H13 H 0.529373 0.125755 0.659773 0.041 Uiso 1 1 calc R U . . .
C14 C 0.43040(18) 0.0766(2) 0.65738(12) 0.0378(6) Uani 1 1 d . . . . .
H14 H 0.444193 0.063235 0.699546 0.045 Uiso 1 1 calc R U . . .
C15 C 0.36028(17) 0.0594(2) 0.62043(13) 0.0371(6) Uani 1 1 d . . . . .
H15 H 0.326085 0.033585 0.636929 0.045 Uiso 1 1 calc R U . . .
C16 C 0.33965(15) 0.0800(2) 0.55869(13) 0.0328(6) Uani 1 1 d . . . . .
H16 H 0.290913 0.069829 0.533296 0.039 Uiso 1 1 calc R U . . .
C17 C 0.34144(13) 0.01619(17) 0.40013(12) 0.0266(5) Uani 1 1 d . . . . .
C18 C 0.32402(19) 0.0092(2) 0.33762(14) 0.0425(7) Uani 1 1 d . . . . .
H18 H 0.322441 0.062799 0.314137 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3088(2) -0.0755(2) 0.30900(16) 0.0484(8) Uani 1 1 d . . . . .
H19 H 0.297923 -0.079668 0.266253 0.058 Uiso 1 1 calc R U . . .
C20 C 0.30963(18) -0.1528(2) 0.34241(16) 0.0466(8) Uani 1 1 d . . . . .
H20 H 0.298332 -0.210545 0.322826 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3269(2) -0.1465(2) 0.40440(17) 0.0528(9) Uani 1 1 d . . . . .
H21 H 0.327737 -0.200122 0.427654 0.063 Uiso 1 1 calc R U . . .
C22 C 0.34296(19) -0.0622(2) 0.43324(14) 0.0432(7) Uani 1 1 d . . . . .
H22 H 0.355122 -0.058682 0.476135 0.052 Uiso 1 1 calc R U . . .
C23 C 0.24775(13) 0.37289(18) 0.21131(11) 0.0245(5) Uani 1 1 d . . . . .
C24 C 0.21104(14) 0.45475(19) 0.19160(12) 0.0291(5) Uani 1 1 d . . . . .
H24 H 0.217344 0.504663 0.218971 0.035 Uiso 1 1 calc R U . . .
C25 C 0.16502(15) 0.4636(2) 0.13170(13) 0.0346(6) Uani 1 1 d . . . . .
H25 H 0.140511 0.519789 0.118205 0.042 Uiso 1 1 calc R U . . .
C26 C 0.15495(16) 0.3909(2) 0.09192(13) 0.0373(6) Uani 1 1 d . . . . .
H26 H 0.123536 0.397185 0.051145 0.045 Uiso 1 1 calc R U . . .
C27 C 0.19063(17) 0.3088(2) 0.11145(13) 0.0383(6) Uani 1 1 d . . . . .
H27 H 0.183396 0.258693 0.084139 0.046 Uiso 1 1 calc R U . . .
C28 C 0.23702(16) 0.29977(19) 0.17100(12) 0.0326(6) Uani 1 1 d . . . . .
H28 H 0.261495 0.243451 0.184245 0.039 Uiso 1 1 calc R U . . .
C29 C 0.35730(13) 0.47977(17) 0.33526(11) 0.0246(5) Uani 1 1 d . . . . .
C30 C 0.37915(15) 0.49359(19) 0.39792(13) 0.0320(6) Uani 1 1 d . . . . .
H30 H 0.371231 0.447184 0.423575 0.038 Uiso 1 1 calc R U . . .
C31 C 0.41241(19) 0.5749(2) 0.42279(16) 0.0461(8) Uani 1 1 d . . . . .
H31 H 0.427225 0.584223 0.465475 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4241(2) 0.6427(2) 0.38557(18) 0.0529(9) Uani 1 1 d . . . . .
H32 H 0.447746 0.697879 0.402775 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4012(2) 0.6300(2) 0.32327(17) 0.0462(8) Uani 1 1 d . . . . .
H33 H 0.408215 0.677224 0.297760 0.055 Uiso 1 1 calc R U . . .
C34 C 0.36826(16) 0.54862(19) 0.29786(14) 0.0332(6) Uani 1 1 d . . . . .
H34 H 0.353205 0.539914 0.255114 0.040 Uiso 1 1 calc R U . . .
Fe2 Fe 0.02435(2) 0.33611(2) 0.37996(2) 0.02245(7) Uani 1 1 d . . . . .
Sb3 Sb 0.12693(2) 0.18245(2) 0.31919(2) 0.02062(4) Uani 1 1 d . . . . .
Sb4 Sb 0.21100(2) 0.40291(2) 0.44199(2) 0.02072(4) Uani 1 1 d . . . . .
C51 C 0.03872(13) 0.27160(17) 0.30668(11) 0.0235(5) Uani 1 1 d . . . . .
C52 C -0.03288(14) 0.25510(19) 0.30872(11) 0.0277(5) Uani 1 1 d . . . . .
H52 H -0.053084 0.196890 0.311839 0.033 Uiso 1 1 calc R U . . .
C53 C -0.06859(14) 0.3409(2) 0.30526(12) 0.0318(6) Uani 1 1 d . . . . .
H53 H -0.116974 0.349669 0.305163 0.038 Uiso 1 1 calc R U . . .
C54 C -0.01984(15) 0.4109(2) 0.30199(12) 0.0312(6) Uani 1 1 d . . . . .
H54 H -0.029550 0.474735 0.299795 0.037 Uiso 1 1 calc R U . . .
C55 C 0.04634(14) 0.36881(18) 0.30258(11) 0.0264(5) Uani 1 1 d . . . . .
H55 H 0.088373 0.399822 0.300592 0.032 Uiso 1 1 calc R U . . .
C56 C 0.11147(13) 0.36934(17) 0.45450(10) 0.0233(5) Uani 1 1 d . . . . .
C57 C 0.08876(14) 0.27733(19) 0.45899(11) 0.0264(5) Uani 1 1 d . . . . .
H57 H 0.117927 0.224166 0.462403 0.032 Uiso 1 1 calc R U . . .
C58 C 0.01506(15) 0.2788(2) 0.45746(11) 0.0322(6) Uani 1 1 d . . . . .
H58 H -0.013367 0.227023 0.459816 0.039 Uiso 1 1 calc R U . . .
C59 C -0.00849(15) 0.3715(2) 0.45180(12) 0.0324(6) Uani 1 1 d . . . . .
H59 H -0.055362 0.392483 0.449940 0.039 Uiso 1 1 calc R U . . .
C60 C 0.05043(14) 0.42740(19) 0.44941(11) 0.0288(5) Uani 1 1 d . . . . .
H60 H 0.049433 0.492098 0.445171 0.035 Uiso 1 1 calc R U . . .
C61 C 0.10912(15) 0.14053(18) 0.22801(12) 0.0276(5) Uani 1 1 d . . . . .
C62 C 0.15853(18) 0.0807(2) 0.21664(14) 0.0380(6) Uani 1 1 d . . . . .
H62 H 0.196929 0.055601 0.249509 0.046 Uiso 1 1 calc R U . . .
C63 C 0.1519(2) 0.0574(2) 0.15712(16) 0.0471(8) Uani 1 1 d . . . . .
H63 H 0.185494 0.016225 0.149378 0.057 Uiso 1 1 calc R U . . .
C64 C 0.0968(2) 0.0940(2) 0.10986(14) 0.0467(8) Uani 1 1 d . . . . .
H64 H 0.092793 0.078512 0.069305 0.056 Uiso 1 1 calc R U . . .
C65 C 0.0471(2) 0.1532(2) 0.12045(14) 0.0443(7) Uani 1 1 d . . . . .
H65 H 0.008894 0.177872 0.087270 0.053 Uiso 1 1 calc R U . . .
C66 C 0.05297(17) 0.1767(2) 0.17953(13) 0.0353(6) Uani 1 1 d . . . . .
H66 H 0.018729 0.217408 0.186869 0.042 Uiso 1 1 calc R U . . .
C67 C 0.09370(14) 0.06576(17) 0.35780(12) 0.0268(5) Uani 1 1 d . . . . .
C68 C 0.13874(17) 0.0342(2) 0.41358(14) 0.0385(6) Uani 1 1 d . . . . .
H68 H 0.184077 0.063486 0.432901 0.046 Uiso 1 1 calc R U . . .
C69 C 0.1180(2) -0.0402(2) 0.44158(16) 0.0501(8) Uani 1 1 d . . . . .
H69 H 0.148604 -0.061016 0.480142 0.060 Uiso 1 1 calc R U . . .
C70 C 0.0524(2) -0.0836(2) 0.41281(17) 0.0482(8) Uani 1 1 d . . . . .
H70 H 0.037839 -0.133730 0.432051 0.058 Uiso 1 1 calc R U . . .
C71 C 0.00795(19) -0.0546(2) 0.35617(16) 0.0428(7) Uani 1 1 d . . . . .
H71 H -0.036348 -0.085699 0.336186 0.051 Uiso 1 1 calc R U . . .
C72 C 0.02841(16) 0.02043(19) 0.32861(13) 0.0334(6) Uani 1 1 d . . . . .
H72 H -0.002132 0.040741 0.289885 0.040 Uiso 1 1 calc R U . . .
C73 C 0.28446(13) 0.42437(17) 0.53183(11) 0.0241(5) Uani 1 1 d . . . . .
C74 C 0.30583(18) 0.5095(2) 0.55700(14) 0.0413(7) Uani 1 1 d . . . . .
H74 H 0.285627 0.563337 0.535006 0.050 Uiso 1 1 calc R U . . .
C75 C 0.3573(2) 0.5161(2) 0.61497(16) 0.0510(9) Uani 1 1 d . . . . .
H75 H 0.371232 0.574698 0.632581 0.061 Uiso 1 1 calc R U . . .
C76 C 0.38775(18) 0.4403(2) 0.64652(14) 0.0462(8) Uani 1 1 d . . . . .
H76 H 0.422888 0.446051 0.685863 0.055 Uiso 1 1 calc R U . . .
C77 C 0.3675(2) 0.3535(2) 0.62124(15) 0.0484(8) Uani 1 1 d . . . . .
H77 H 0.388875 0.300085 0.643118 0.058 Uiso 1 1 calc R U . . .
C78 C 0.31576(19) 0.3464(2) 0.56374(14) 0.0404(7) Uani 1 1 d . . . . .
H78 H 0.301739 0.287740 0.546177 0.048 Uiso 1 1 calc R U . . .
C79 C 0.18646(14) 0.53909(17) 0.40839(12) 0.0270(5) Uani 1 1 d . . . . .
C80 C 0.16836(17) 0.60767(19) 0.44273(14) 0.0366(6) Uani 1 1 d . . . . .
H80 H 0.166839 0.594229 0.482160 0.044 Uiso 1 1 calc R U . . .
C81 C 0.15255(19) 0.6959(2) 0.41906(17) 0.0468(8) Uani 1 1 d . . . . .
H81 H 0.140824 0.742635 0.442576 0.056 Uiso 1 1 calc R U . . .
C82 C 0.15395(19) 0.7153(2) 0.36101(17) 0.0478(8) Uani 1 1 d . . . . .
H82 H 0.143335 0.775370 0.344975 0.057 Uiso 1 1 calc R U . . .
C83 C 0.17071(17) 0.6474(2) 0.32679(15) 0.0421(7) Uani 1 1 d . . . . .
H83 H 0.171103 0.660663 0.287009 0.051 Uiso 1 1 calc R U . . .
C84 C 0.18711(15) 0.5593(2) 0.35031(13) 0.0320(6) Uani 1 1 d . . . . .
H84 H 0.198772 0.512848 0.326527 0.038 Uiso 1 1 calc R U . . .
Sb5 Sb 0.76659(2) 0.23407(2) 0.37451(2) 0.02923(4) Uani 1 1 d . . . . .
F1 F 0.81676(12) 0.19028(16) 0.32441(11) 0.0611(6) Uani 1 1 d . . . . .
F2 F 0.71548(11) 0.27747(13) 0.42416(10) 0.0495(5) Uani 1 1 d . . . . .
F3 F 0.81958(13) 0.34383(15) 0.38849(13) 0.0501(7) Uani 0.811(3) 1 d . . P A 1
F4 F 0.69710(14) 0.2933(2) 0.30773(12) 0.0614(8) Uani 0.811(3) 1 d . . P A 1
F5 F 0.70860(16) 0.13030(17) 0.35712(15) 0.0643(10) Uani 0.811(3) 1 d . . P A 1
F6 F 0.83652(16) 0.1801(2) 0.43857(12) 0.0602(8) Uani 0.811(3) 1 d . . P A 1
F3A F 0.7726(9) 0.3356(11) 0.3373(7) 0.081(4) Uiso 0.189(3) 1 d . . P A 2
F4A F 0.6876(8) 0.1925(11) 0.3156(7) 0.076(4) Uiso 0.189(3) 1 d . . P A 2
F5A F 0.7631(6) 0.1206(8) 0.4191(5) 0.055(3) Uiso 0.189(3) 1 d . . P A 2
F6A F 0.8493(8) 0.2637(10) 0.4422(6) 0.072(4) Uiso 0.189(3) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Sb3 2.7015(2) . ?
Ag1 Sb1 2.7045(2) . ?
Ag1 Sb2 2.7063(2) . ?
Ag1 Sb4 2.7092(2) . ?
Fe1 C2 2.045(2) . ?
Fe1 C7 2.045(3) . ?
Fe1 C9 2.047(3) . ?
Fe1 C3 2.050(2) . ?
Fe1 C4 2.051(3) . ?
Fe1 C8 2.051(3) . ?
Fe1 C10 2.051(2) . ?
Fe1 C5 2.052(3) . ?
Fe1 C1 2.057(2) . ?
Fe1 C6 2.060(2) . ?
Sb1 C1 2.103(2) . ?
Sb1 C11 2.129(2) . ?
Sb1 C17 2.133(3) . ?
Sb2 C6 2.110(2) . ?
Sb2 C29 2.127(2) . ?
Sb2 C23 2.130(2) . ?
C1 C5 1.430(3) . ?
C1 C2 1.431(3) . ?
C2 C3 1.425(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.430(4) . ?
C6 C7 1.433(3) . ?
C7 C8 1.420(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(4) . ?
C11 C12 1.393(3) . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.377(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 C28 1.393(4) . ?
C24 C25 1.394(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.393(4) . ?
C29 C30 1.395(4) . ?
C30 C31 1.386(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
Fe2 C60 2.029(3) . ?
Fe2 C55 2.044(2) . ?
Fe2 C57 2.045(2) . ?
Fe2 C52 2.045(2) . ?
Fe2 C56 2.046(2) . ?
Fe2 C59 2.047(3) . ?
Fe2 C51 2.050(2) . ?
Fe2 C54 2.051(3) . ?
Fe2 C58 2.053(3) . ?
Fe2 C53 2.057(3) . ?
Sb3 C51 2.098(2) . ?
Sb3 C67 2.126(3) . ?
Sb3 C61 2.128(2) . ?
Sb4 C56 2.111(2) . ?
Sb4 C73 2.134(2) . ?
Sb4 C79 2.134(2) . ?
C51 C52 1.431(3) . ?
C51 C55 1.435(4) . ?
C52 C53 1.423(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.414(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.424(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.430(4) . ?
C56 C60 1.433(3) . ?
C57 C58 1.424(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.422(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.424(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.389(4) . ?
C61 C66 1.392(4) . ?
C62 C63 1.392(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.367(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.386(4) . ?
C67 C72 1.395(4) . ?
C68 C69 1.396(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.384(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.394(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.380(4) . ?
C73 C78 1.387(4) . ?
C74 C75 1.395(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.353(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.399(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.390(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.390(4) . ?
C79 C80 1.398(4) . ?
C80 C81 1.396(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.378(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.394(4) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
Sb5 F3A 1.742(16) . ?
Sb5 F4A 1.796(15) . ?
Sb5 F6 1.834(2) . ?
Sb5 F5 1.854(2) . ?
Sb5 F1 1.8660(19) . ?
Sb5 F2 1.8688(17) . ?
Sb5 F3 1.877(2) . ?
Sb5 F6A 1.896(14) . ?
Sb5 F4 1.901(2) . ?
Sb5 F5A 1.969(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
Sb3 Ag1 Sb1 111.645(8) . . ?
Sb3 Ag1 Sb2 111.665(8) . . ?
Sb1 Ag1 Sb2 101.698(8) . . ?
Sb3 Ag1 Sb4 103.927(8) . . ?
Sb1 Ag1 Sb4 120.014(8) . . ?
Sb2 Ag1 Sb4 107.974(8) . . ?
C2 Fe1 C7 112.70(11) . . ?
C2 Fe1 C9 176.04(11) . . ?
C7 Fe1 C9 68.34(12) . . ?
C2 Fe1 C3 40.71(10) . . ?
C7 Fe1 C3 109.10(11) . . ?
C9 Fe1 C3 135.40(11) . . ?
C2 Fe1 C4 68.33(10) . . ?
C7 Fe1 C4 134.63(10) . . ?
C9 Fe1 C4 108.11(11) . . ?
C3 Fe1 C4 40.45(11) . . ?
C2 Fe1 C8 137.91(11) . . ?
C7 Fe1 C8 40.56(11) . . ?
C9 Fe1 C8 40.51(12) . . ?
C3 Fe1 C8 107.51(11) . . ?
C4 Fe1 C8 106.38(11) . . ?
C2 Fe1 C10 143.30(10) . . ?
C7 Fe1 C10 68.53(11) . . ?
C9 Fe1 C10 40.62(10) . . ?
C3 Fe1 C10 175.68(10) . . ?
C4 Fe1 C10 138.73(11) . . ?
C8 Fe1 C10 68.28(11) . . ?
C2 Fe1 C5 68.44(10) . . ?
C7 Fe1 C5 174.62(10) . . ?
C9 Fe1 C5 110.15(11) . . ?
C3 Fe1 C5 68.09(11) . . ?
C4 Fe1 C5 40.35(10) . . ?
C8 Fe1 C5 135.06(11) . . ?
C10 Fe1 C5 113.95(11) . . ?
C2 Fe1 C1 40.84(9) . . ?
C7 Fe1 C1 143.33(10) . . ?
C9 Fe1 C1 140.22(11) . . ?
C3 Fe1 C1 68.47(10) . . ?
C4 Fe1 C1 68.32(10) . . ?
C8 Fe1 C1 174.70(10) . . ?
C10 Fe1 C1 115.66(10) . . ?
C5 Fe1 C1 40.74(10) . . ?
C2 Fe1 C6 115.01(10) . . ?
C7 Fe1 C6 40.86(10) . . ?
C9 Fe1 C6 68.41(10) . . ?
C3 Fe1 C6 139.50(11) . . ?
C4 Fe1 C6 174.75(10) . . ?
C8 Fe1 C6 68.39(10) . . ?
C10 Fe1 C6 40.71(10) . . ?
C5 Fe1 C6 144.01(10) . . ?
C1 Fe1 C6 116.90(9) . . ?
C1 Sb1 C11 98.28(9) . . ?
C1 Sb1 C17 101.12(9) . . ?
C11 Sb1 C17 100.91(10) . . ?
C1 Sb1 Ag1 113.35(6) . . ?
C11 Sb1 Ag1 126.77(7) . . ?
C17 Sb1 Ag1 112.71(7) . . ?
C6 Sb2 C29 97.06(10) . . ?
C6 Sb2 C23 101.65(9) . . ?
C29 Sb2 C23 104.11(10) . . ?
C6 Sb2 Ag1 119.12(7) . . ?
C29 Sb2 Ag1 112.00(7) . . ?
C23 Sb2 Ag1 119.64(6) . . ?
C5 C1 C2 107.3(2) . . ?
C5 C1 Fe1 69.46(14) . . ?
C2 C1 Fe1 69.15(13) . . ?
C5 C1 Sb1 128.12(18) . . ?
C2 C1 Sb1 124.48(18) . . ?
Fe1 C1 Sb1 129.66(11) . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 Fe1 69.83(14) . . ?
C1 C2 Fe1 70.01(13) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.7 . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 Fe1 69.79(14) . . ?
C2 C3 Fe1 69.45(13) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.3 . . ?
C5 C4 C3 108.3(2) . . ?
C5 C4 Fe1 69.88(14) . . ?
C3 C4 Fe1 69.76(14) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.3(2) . . ?
C4 C5 Fe1 69.77(15) . . ?
C1 C5 Fe1 69.80(14) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.2 . . ?
C10 C6 C7 107.3(2) . . ?
C10 C6 Fe1 69.31(14) . . ?
C7 C6 Fe1 69.02(14) . . ?
C10 C6 Sb2 127.11(18) . . ?
C7 C6 Sb2 125.43(19) . . ?
Fe1 C6 Sb2 123.79(11) . . ?
C8 C7 C6 108.2(2) . . ?
C8 C7 Fe1 69.94(15) . . ?
C6 C7 Fe1 70.12(14) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 125.6 . . ?
C9 C8 C7 108.1(2) . . ?
C9 C8 Fe1 69.57(15) . . ?
C7 C8 Fe1 69.50(14) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.6 . . ?
C8 C9 C10 108.3(2) . . ?
C8 C9 Fe1 69.92(15) . . ?
C10 C9 Fe1 69.86(14) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
C9 C10 C6 108.1(2) . . ?
C9 C10 Fe1 69.52(15) . . ?
C6 C10 Fe1 69.98(14) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.1 . . ?
C16 C11 C12 119.4(2) . . ?
C16 C11 Sb1 120.04(19) . . ?
C12 C11 Sb1 120.56(18) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.3(3) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 118.7(3) . . ?
C22 C17 Sb1 122.8(2) . . ?
C18 C17 Sb1 118.4(2) . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.5(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C28 119.4(2) . . ?
C24 C23 Sb2 122.82(19) . . ?
C28 C23 Sb2 117.55(19) . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C34 C29 C30 119.6(2) . . ?
C34 C29 Sb2 123.99(19) . . ?
C30 C29 Sb2 116.34(19) . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
C60 Fe2 C55 118.73(11) . . ?
C60 Fe2 C57 68.87(11) . . ?
C55 Fe2 C57 130.46(10) . . ?
C60 Fe2 C52 162.70(11) . . ?
C55 Fe2 C52 68.59(11) . . ?
C57 Fe2 C52 119.78(11) . . ?
C60 Fe2 C56 41.17(10) . . ?
C55 Fe2 C56 109.75(10) . . ?
C57 Fe2 C56 40.92(10) . . ?
C52 Fe2 C56 154.70(10) . . ?
C60 Fe2 C59 40.91(11) . . ?
C55 Fe2 C59 151.22(12) . . ?
C57 Fe2 C59 68.47(11) . . ?
C52 Fe2 C59 125.27(11) . . ?
C56 Fe2 C59 68.92(10) . . ?
C60 Fe2 C51 154.23(11) . . ?
C55 Fe2 C51 41.03(10) . . ?
C57 Fe2 C51 110.25(10) . . ?
C52 Fe2 C51 40.91(10) . . ?
C56 Fe2 C51 120.94(10) . . ?
C59 Fe2 C51 164.54(11) . . ?
C60 Fe2 C54 106.17(11) . . ?
C55 Fe2 C54 40.70(10) . . ?
C57 Fe2 C54 167.35(11) . . ?
C52 Fe2 C54 68.38(11) . . ?
C56 Fe2 C54 127.89(11) . . ?
C59 Fe2 C54 115.96(11) . . ?
C51 Fe2 C54 68.83(10) . . ?
C60 Fe2 C58 68.72(12) . . ?
C55 Fe2 C58 167.80(11) . . ?
C57 Fe2 C58 40.67(10) . . ?
C52 Fe2 C58 107.23(11) . . ?
C56 Fe2 C58 68.80(10) . . ?
C59 Fe2 C58 40.59(12) . . ?
C51 Fe2 C58 128.47(11) . . ?
C54 Fe2 C58 149.80(11) . . ?
C60 Fe2 C53 124.88(11) . . ?
C55 Fe2 C53 68.09(11) . . ?
C57 Fe2 C53 152.09(11) . . ?
C52 Fe2 C53 40.59(11) . . ?
C56 Fe2 C53 164.13(11) . . ?
C59 Fe2 C53 105.01(11) . . ?
C51 Fe2 C53 68.52(10) . . ?
C54 Fe2 C53 40.28(12) . . ?
C58 Fe2 C53 116.78(11) . . ?
C51 Sb3 C67 101.96(10) . . ?
C51 Sb3 C61 100.59(10) . . ?
C67 Sb3 C61 102.72(10) . . ?
C51 Sb3 Ag1 109.89(7) . . ?
C67 Sb3 Ag1 120.09(7) . . ?
C61 Sb3 Ag1 118.72(7) . . ?
C56 Sb4 C73 104.30(9) . . ?
C56 Sb4 C79 99.37(10) . . ?
C73 Sb4 C79 102.69(10) . . ?
C56 Sb4 Ag1 110.76(7) . . ?
C73 Sb4 Ag1 114.07(7) . . ?
C79 Sb4 Ag1 123.27(7) . . ?
C52 C51 C55 107.0(2) . . ?
C52 C51 Fe2 69.35(14) . . ?
C55 C51 Fe2 69.25(14) . . ?
C52 C51 Sb3 130.74(19) . . ?
C55 C51 Sb3 121.75(18) . . ?
Fe2 C51 Sb3 120.02(11) . . ?
C53 C52 C51 108.2(2) . . ?
C53 C52 Fe2 70.19(15) . . ?
C51 C52 Fe2 69.73(14) . . ?
C53 C52 H52 125.9 . . ?
C51 C52 H52 125.9 . . ?
Fe2 C52 H52 125.8 . . ?
C54 C53 C52 108.4(2) . . ?
C54 C53 Fe2 69.61(15) . . ?
C52 C53 Fe2 69.22(14) . . ?
C54 C53 H53 125.8 . . ?
C52 C53 H53 125.8 . . ?
Fe2 C53 H53 127.0 . . ?
C53 C54 C55 108.0(2) . . ?
C53 C54 Fe2 70.11(15) . . ?
C55 C54 Fe2 69.38(14) . . ?
C53 C54 H54 126.0 . . ?
C55 C54 H54 126.0 . . ?
Fe2 C54 H54 126.1 . . ?
C54 C55 C51 108.4(2) . . ?
C54 C55 Fe2 69.93(15) . . ?
C51 C55 Fe2 69.71(14) . . ?
C54 C55 H55 125.8 . . ?
C51 C55 H55 125.8 . . ?
Fe2 C55 H55 126.1 . . ?
C57 C56 C60 107.1(2) . . ?
C57 C56 Fe2 69.47(14) . . ?
C60 C56 Fe2 68.76(14) . . ?
C57 C56 Sb4 123.29(18) . . ?
C60 C56 Sb4 128.70(19) . . ?
Fe2 C56 Sb4 118.64(11) . . ?
C58 C57 C56 108.5(2) . . ?
C58 C57 Fe2 69.98(15) . . ?
C56 C57 Fe2 69.61(14) . . ?
C58 C57 H57 125.8 . . ?
C56 C57 H57 125.8 . . ?
Fe2 C57 H57 126.2 . . ?
C59 C58 C57 108.0(2) . . ?
C59 C58 Fe2 69.48(15) . . ?
C57 C58 Fe2 69.35(14) . . ?
C59 C58 H58 126.0 . . ?
C57 C58 H58 126.0 . . ?
Fe2 C58 H58 126.7 . . ?
C58 C59 C60 108.1(2) . . ?
C58 C59 Fe2 69.94(15) . . ?
C60 C59 Fe2 68.87(14) . . ?
C58 C59 H59 126.0 . . ?
C60 C59 H59 126.0 . . ?
Fe2 C59 H59 126.8 . . ?
C59 C60 C56 108.3(2) . . ?
C59 C60 Fe2 70.22(15) . . ?
C56 C60 Fe2 70.07(14) . . ?
C59 C60 H60 125.8 . . ?
C56 C60 H60 125.8 . . ?
Fe2 C60 H60 125.4 . . ?
C62 C61 C66 119.5(3) . . ?
C62 C61 Sb3 118.5(2) . . ?
C66 C61 Sb3 121.8(2) . . ?
C61 C62 C63 120.1(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.7(3) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 120.0(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 119.8(3) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C68 C67 C72 119.5(3) . . ?
C68 C67 Sb3 118.5(2) . . ?
C72 C67 Sb3 122.0(2) . . ?
C67 C68 C69 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 119.6(3) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C71 120.6(3) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C70 C71 C72 119.8(3) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C67 120.1(3) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
C74 C73 C78 119.7(2) . . ?
C74 C73 Sb4 124.06(19) . . ?
C78 C73 Sb4 116.05(19) . . ?
C73 C74 C75 119.5(3) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C76 C75 C74 121.1(3) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 120.1(3) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 119.2(3) . . ?
C78 C77 H77 120.4 . . ?
C76 C77 H77 120.4 . . ?
C73 C78 C77 120.4(3) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C84 C79 C80 119.4(2) . . ?
C84 C79 Sb4 118.9(2) . . ?
C80 C79 Sb4 121.7(2) . . ?
C81 C80 C79 120.0(3) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C82 C81 C80 120.0(3) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C83 C82 C81 120.0(3) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.3(3) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C79 C84 C83 120.3(3) . . ?
C79 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
F3A Sb5 F4A 95.1(7) . . ?
F6 Sb5 F5 93.50(15) . . ?
F3A Sb5 F1 81.1(5) . . ?
F4A Sb5 F1 84.2(5) . . ?
F6 Sb5 F1 87.76(12) . . ?
F5 Sb5 F1 89.40(10) . . ?
F3A Sb5 F2 99.0(5) . . ?
F4A Sb5 F2 95.2(5) . . ?
F6 Sb5 F2 92.62(11) . . ?
F5 Sb5 F2 90.15(9) . . ?
F1 Sb5 F2 179.43(10) . . ?
F6 Sb5 F3 90.48(14) . . ?
F5 Sb5 F3 175.90(14) . . ?
F1 Sb5 F3 91.73(10) . . ?
F2 Sb5 F3 88.69(10) . . ?
F3A Sb5 F6A 92.4(7) . . ?
F4A Sb5 F6A 172.5(7) . . ?
F1 Sb5 F6A 97.0(4) . . ?
F2 Sb5 F6A 83.5(4) . . ?
F6 Sb5 F4 177.66(14) . . ?
F5 Sb5 F4 88.60(15) . . ?
F1 Sb5 F4 91.23(12) . . ?
F2 Sb5 F4 88.41(12) . . ?
F3 Sb5 F4 87.44(13) . . ?
F3A Sb5 F5A 177.9(7) . . ?
F4A Sb5 F5A 87.1(6) . . ?
F1 Sb5 F5A 99.1(3) . . ?
F2 Sb5 F5A 80.8(3) . . ?
F6A Sb5 F5A 85.5(6) . . ?

_refine_diff_density_max         1.749
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_ja4
_database_code_depnum_ccdc_archive 'CCDC 2219071'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H58 Cl4 Fe Rh2 Sb2, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H62 Cl8 Fe Rh2 Sb2'
_chemical_formula_weight         1523.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6197(5)
_cell_length_b                   15.2205(6)
_cell_length_c                   17.2276(7)
_cell_angle_alpha                95.650(2)
_cell_angle_beta                 107.2080(10)
_cell_angle_gamma                109.8750(10)
_cell_volume                     2898.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.52

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.126
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            58547
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13359
_reflns_number_gt                11620
_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       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+7.1306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13359
_refine_ls_number_parameters     636
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.047
_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
Sb1 Sb 0.71100(2) 0.00974(2) 0.73963(2) 0.01212(5) Uani 1 1 d . . . . .
Sb2 Sb 0.75542(2) 0.48799(2) 0.77030(2) 0.01358(5) Uani 1 1 d . . . . .
Rh1 Rh 0.54790(2) -0.04132(2) 0.80559(2) 0.01259(5) Uani 1 1 d . . . . .
Rh2 Rh 0.56848(2) 0.45838(2) 0.81130(2) 0.01461(5) Uani 1 1 d . . . . .
Fe Fe 0.81236(4) 0.26706(3) 0.73027(2) 0.01326(9) Uani 1 1 d . . . . .
Cl1 Cl 0.66051(7) 0.10823(5) 0.90649(4) 0.02009(15) Uani 1 1 d . . . . .
Cl2 Cl 0.66963(7) -0.11734(6) 0.88317(5) 0.02513(17) Uani 1 1 d . . . . .
Cl3 Cl 0.47423(7) 0.31386(5) 0.70520(4) 0.02020(15) Uani 1 1 d . . . . .
Cl4 Cl 0.52172(8) 0.55212(6) 0.71286(5) 0.02467(17) Uani 1 1 d . . . . .
C1 C 0.7229(3) 0.1241(2) 0.67786(17) 0.0144(6) Uani 1 1 d . . . . .
C2 C 0.6402(3) 0.1710(2) 0.66651(19) 0.0182(6) Uani 1 1 d . . . . .
H2 H 0.574929 0.157112 0.686321 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6724(3) 0.2416(2) 0.62078(19) 0.0206(6) Uani 1 1 d . . . . .
H3 H 0.631955 0.282870 0.604243 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7752(3) 0.2404(2) 0.60381(19) 0.0219(7) Uani 1 1 d . . . . .
H4 H 0.815808 0.280810 0.574217 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8071(3) 0.1679(2) 0.63891(18) 0.0177(6) Uani 1 1 d . . . . .
H5 H 0.872660 0.151599 0.636840 0.021 Uiso 1 1 calc R U . . .
C6 C 0.8502(3) 0.3979(2) 0.80007(18) 0.0157(6) Uani 1 1 d . . . . .
C7 C 0.9524(3) 0.3968(2) 0.7803(2) 0.0205(6) Uani 1 1 d . . . . .
H7 H 0.991249 0.437347 0.749988 0.025 Uiso 1 1 calc R U . . .
C8 C 0.9855(3) 0.3239(2) 0.8142(2) 0.0240(7) Uani 1 1 d . . . . .
H8 H 1.050216 0.307373 0.810522 0.029 Uiso 1 1 calc R U . . .
C9 C 0.9040(3) 0.2806(2) 0.85449(19) 0.0234(7) Uani 1 1 d . . . . .
H9 H 0.905491 0.230296 0.882852 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8202(3) 0.3251(2) 0.84515(18) 0.0185(6) Uani 1 1 d . . . . .
H10 H 0.755327 0.309192 0.865433 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6917(3) -0.1011(2) 0.64411(18) 0.0147(6) Uani 1 1 d . . . . .
C12 C 0.6789(3) -0.0909(2) 0.56292(19) 0.0223(7) Uani 1 1 d . . . . .
H12 H 0.681107 -0.031965 0.548264 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6630(3) -0.1677(2) 0.5029(2) 0.0266(7) Uani 1 1 d . . . . .
H13 H 0.653439 -0.161112 0.447258 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6610(3) -0.2534(2) 0.5243(2) 0.0230(7) Uani 1 1 d . . . . .
H14 H 0.651081 -0.305229 0.483569 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6734(3) -0.2637(2) 0.6050(2) 0.0229(7) Uani 1 1 d . . . . .
H15 H 0.672076 -0.322549 0.619505 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6879(3) -0.1882(2) 0.66491(19) 0.0204(6) Uani 1 1 d . . . . .
H16 H 0.695321 -0.195877 0.720080 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8944(3) 0.0448(2) 0.81234(18) 0.0154(6) Uani 1 1 d . . . . .
C18 C 0.9347(3) 0.0640(2) 0.89922(19) 0.0182(6) Uani 1 1 d . . . . .
H18 H 0.879524 0.059573 0.927486 0.022 Uiso 1 1 calc R U . . .
C19 C 1.0564(3) 0.0897(2) 0.94428(19) 0.0200(6) Uani 1 1 d . . . . .
H19 H 1.083925 0.102763 1.003434 0.024 Uiso 1 1 calc R U . . .
C20 C 1.1371(3) 0.0964(2) 0.9038(2) 0.0243(7) Uani 1 1 d . . . . .
H20 H 1.220038 0.114358 0.934936 0.029 Uiso 1 1 calc R U . . .
C21 C 1.0965(3) 0.0766(3) 0.8173(2) 0.0294(8) Uani 1 1 d . . . . .
H21 H 1.151922 0.080646 0.789278 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9756(3) 0.0510(2) 0.7715(2) 0.0235(7) Uani 1 1 d . . . . .
H22 H 0.948472 0.037843 0.712326 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8933(3) 0.6262(2) 0.83044(18) 0.0190(6) Uani 1 1 d . . . . .
C24 C 0.8659(3) 0.7060(2) 0.8166(2) 0.0282(8) Uani 1 1 d . . . . .
H24 H 0.788174 0.697659 0.780611 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9521(3) 0.7977(2) 0.8556(2) 0.0306(8) Uani 1 1 d . . . . .
H25 H 0.933451 0.851911 0.845655 0.037 Uiso 1 1 calc R U . . .
C26 C 1.0652(3) 0.8102(2) 0.9089(2) 0.0267(7) Uani 1 1 d . . . . .
H26 H 1.124251 0.872950 0.935106 0.032 Uiso 1 1 calc R U . . .
C27 C 1.0917(3) 0.7312(2) 0.9237(2) 0.0256(7) Uani 1 1 d . . . . .
H27 H 1.168705 0.739939 0.961158 0.031 Uiso 1 1 calc R U . . .
C28 C 1.0070(3) 0.6390(2) 0.88448(19) 0.0225(7) Uani 1 1 d . . . . .
H28 H 1.026414 0.585106 0.894426 0.027 Uiso 1 1 calc R U . . .
C29 C 0.7432(3) 0.4928(2) 0.64517(18) 0.0177(6) Uani 1 1 d . . . . .
C30 C 0.6331(3) 0.4573(2) 0.58049(18) 0.0190(6) Uani 1 1 d . . . . .
H30 H 0.560747 0.431455 0.591792 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6283(3) 0.4594(2) 0.4989(2) 0.0254(7) Uani 1 1 d . . . . .
H31 H 0.552570 0.435389 0.454815 0.030 Uiso 1 1 calc R U . . .
C32 C 0.7325(4) 0.4959(3) 0.4819(2) 0.0386(9) Uani 1 1 d . . . . .
H32 H 0.728961 0.496027 0.426035 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8435(4) 0.5328(4) 0.5469(3) 0.0529(13) Uani 1 1 d . . . . .
H33 H 0.915604 0.558778 0.535336 0.063 Uiso 1 1 calc R U . . .
C34 C 0.8489(3) 0.5318(3) 0.6286(2) 0.0369(9) Uani 1 1 d . . . . .
H34 H 0.924542 0.557737 0.672963 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3828(3) -0.1469(2) 0.8112(2) 0.0205(6) Uani 1 1 d . . . . .
C36 C 0.3764(3) -0.0556(2) 0.82126(19) 0.0188(6) Uani 1 1 d . . . . .
C37 C 0.3847(3) -0.0194(2) 0.74735(19) 0.0171(6) Uani 1 1 d . . . . .
C38 C 0.3931(3) -0.0907(2) 0.69143(19) 0.0190(6) Uani 1 1 d . . . . .
C39 C 0.3961(3) -0.1686(2) 0.7313(2) 0.0216(7) Uani 1 1 d . . . . .
C40 C 0.3763(3) -0.2108(3) 0.8714(2) 0.0312(8) Uani 1 1 d . . . . .
H40A H 0.376055 -0.177077 0.922776 0.047 Uiso 1 1 calc R U . . .
H40B H 0.446309 -0.228559 0.884169 0.047 Uiso 1 1 calc R U . . .
H40C H 0.302432 -0.268710 0.846815 0.047 Uiso 1 1 calc R U . . .
C41 C 0.3627(3) -0.0045(2) 0.8933(2) 0.0254(7) Uani 1 1 d . . . . .
H41A H 0.279620 -0.008727 0.878387 0.038 Uiso 1 1 calc R U . . .
H41B H 0.417841 0.062876 0.908256 0.038 Uiso 1 1 calc R U . . .
H41C H 0.381459 -0.034095 0.940904 0.038 Uiso 1 1 calc R U . . .
C42 C 0.3692(3) 0.0705(2) 0.7300(2) 0.0265(7) Uani 1 1 d . . . . .
H42A H 0.386775 0.083410 0.679551 0.040 Uiso 1 1 calc R U . . .
H42B H 0.424613 0.124063 0.777227 0.040 Uiso 1 1 calc R U . . .
H42C H 0.286173 0.063139 0.721793 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3888(3) -0.0878(3) 0.6039(2) 0.0304(8) Uani 1 1 d . . . . .
H43A H 0.304780 -0.112379 0.566319 0.046 Uiso 1 1 calc R U . . .
H43B H 0.428767 -0.127612 0.587336 0.046 Uiso 1 1 calc R U . . .
H43C H 0.430172 -0.021620 0.600779 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3984(3) -0.2609(2) 0.6950(3) 0.0348(9) Uani 1 1 d . . . . .
H44A H 0.317044 -0.310891 0.675246 0.052 Uiso 1 1 calc R U . . .
H44B H 0.452450 -0.279393 0.737706 0.052 Uiso 1 1 calc R U . . .
H44C H 0.427277 -0.252916 0.648190 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5631(3) 0.3978(2) 0.91890(18) 0.0183(6) Uani 1 1 d . . . . .
C46 C 0.6568(3) 0.4923(2) 0.94505(19) 0.0259(7) Uani 1 1 d . . . . .
C47 C 0.5968(4) 0.5571(2) 0.9196(2) 0.0347(9) Uani 1 1 d . . . . .
C48 C 0.4702(4) 0.5028(3) 0.8830(2) 0.0309(8) Uani 1 1 d . . . . .
C49 C 0.4491(3) 0.4068(3) 0.88223(19) 0.0252(7) Uani 1 1 d . . . . .
C50 C 0.5751(4) 0.3063(2) 0.9340(2) 0.0294(8) Uani 1 1 d . . . . .
H50A H 0.659451 0.318998 0.965110 0.044 Uiso 1 1 calc R U . . .
H50B H 0.548313 0.261716 0.880487 0.044 Uiso 1 1 calc R U . . .
H50C H 0.525286 0.277890 0.966287 0.044 Uiso 1 1 calc R U . . .
C51 C 0.7855(3) 0.5191(3) 0.9928(2) 0.0420(10) Uani 1 1 d . . . . .
H51A H 0.799401 0.533056 1.052591 0.063 Uiso 1 1 calc R U . . .
H51B H 0.833581 0.576119 0.978146 0.063 Uiso 1 1 calc R U . . .
H51C H 0.809050 0.466081 0.979521 0.063 Uiso 1 1 calc R U . . .
C52 C 0.6551(5) 0.6642(3) 0.9332(3) 0.0475(12) Uani 1 1 d . . . . .
H52A H 0.628387 0.683425 0.880506 0.071 Uiso 1 1 calc R U . . .
H52B H 0.742756 0.684352 0.953064 0.071 Uiso 1 1 calc R U . . .
H52C H 0.632023 0.694592 0.974708 0.071 Uiso 1 1 calc R U . . .
C53 C 0.3755(4) 0.5423(3) 0.8495(3) 0.0462(11) Uani 1 1 d . . . . .
H53A H 0.298740 0.489380 0.816907 0.069 Uiso 1 1 calc R U . . .
H53B H 0.400071 0.585525 0.813904 0.069 Uiso 1 1 calc R U . . .
H53C H 0.366037 0.577535 0.896070 0.069 Uiso 1 1 calc R U . . .
C54 C 0.3294(3) 0.3226(3) 0.8465(2) 0.0404(10) Uani 1 1 d . . . . .
H54A H 0.300771 0.303669 0.891733 0.061 Uiso 1 1 calc R U . . .
H54B H 0.338917 0.268804 0.817331 0.061 Uiso 1 1 calc R U . . .
H54C H 0.270747 0.340800 0.807280 0.061 Uiso 1 1 calc R U . . .
C1S C 0.0114(8) -0.1691(8) 0.6675(5) 0.130(4) Uani 1 1 d D . . . .
H1S1 H -0.073968 -0.214143 0.646838 0.156 Uiso 1 1 d R U . . .
H1S2 H 0.027400 -0.130391 0.722472 0.156 Uiso 1 1 d R U . . .
Cl1S Cl 0.0253(2) -0.09430(19) 0.60234(12) 0.1172(7) Uani 1 1 d . . . . .
Cl2S Cl 0.0959(2) -0.2360(2) 0.6837(3) 0.1229(14) Uani 0.750(5) 1 d . . P . .
Cl2D Cl 0.0757(7) -0.2417(7) 0.6171(9) 0.1229(14) Uani 0.250(5) 1 d D . P . .
C2S C 0.1713(5) 0.2883(5) 0.6058(3) 0.0702(18) Uani 1 1 d . . . . .
H2S1 H 0.154368 0.282279 0.545175 0.084 Uiso 1 1 calc R U . . .
H2S2 H 0.259493 0.320762 0.634672 0.084 Uiso 1 1 calc R U . . .
Cl3S Cl 0.09994(12) 0.35895(13) 0.63892(9) 0.0723(4) Uani 1 1 d . . . . .
Cl4S Cl 0.12154(13) 0.17333(13) 0.62662(9) 0.0773(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
Sb1 C1 2.113(3) . ?
Sb1 C17 2.126(3) . ?
Sb1 C11 2.133(3) . ?
Sb1 Rh1 2.5693(3) . ?
Sb2 C6 2.112(3) . ?
Sb2 C29 2.125(3) . ?
Sb2 C23 2.131(3) . ?
Sb2 Rh2 2.5676(3) . ?
Rh1 C39 2.144(3) . ?
Rh1 C37 2.162(3) . ?
Rh1 C38 2.165(3) . ?
Rh1 C35 2.192(3) . ?
Rh1 C36 2.200(3) . ?
Rh1 Cl1 2.4047(7) . ?
Rh1 Cl2 2.4048(7) . ?
Rh2 C47 2.135(3) . ?
Rh2 C45 2.158(3) . ?
Rh2 C46 2.162(3) . ?
Rh2 C48 2.198(3) . ?
Rh2 C49 2.203(3) . ?
Rh2 Cl4 2.3910(7) . ?
Rh2 Cl3 2.3953(7) . ?
Fe C7 2.039(3) . ?
Fe C5 2.040(3) . ?
Fe C1 2.041(3) . ?
Fe C2 2.043(3) . ?
Fe C6 2.045(3) . ?
Fe C10 2.046(3) . ?
Fe C8 2.052(3) . ?
Fe C4 2.055(3) . ?
Fe C9 2.061(3) . ?
Fe C3 2.061(3) . ?
C1 C2 1.432(4) . ?
C1 C5 1.433(4) . ?
C2 C3 1.414(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.426(4) . ?
C6 C7 1.433(4) . ?
C7 C8 1.431(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C16 1.396(4) . ?
C12 C13 1.398(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(4) . ?
C17 C18 1.395(4) . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.394(4) . ?
C23 C28 1.395(4) . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 C34 1.391(5) . ?
C30 C31 1.393(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.415(4) . ?
C35 C39 1.455(5) . ?
C35 C40 1.491(4) . ?
C36 C37 1.454(4) . ?
C36 C41 1.485(4) . ?
C37 C38 1.433(4) . ?
C37 C42 1.492(4) . ?
C38 C39 1.433(4) . ?
C38 C43 1.499(4) . ?
C39 C44 1.494(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.439(5) . ?
C45 C49 1.450(5) . ?
C45 C50 1.492(4) . ?
C46 C47 1.461(5) . ?
C46 C51 1.474(5) . ?
C47 C48 1.428(6) . ?
C47 C52 1.503(5) . ?
C48 C49 1.390(5) . ?
C48 C53 1.507(5) . ?
C49 C54 1.510(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C1S Cl1S 1.679(9) . ?
C1S Cl2S 1.695(9) . ?
C1S Cl2D 1.864(12) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl2S Cl2D 1.087(12) . ?
C2S Cl4S 1.759(6) . ?
C2S Cl3S 1.771(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 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
C1 Sb1 C17 102.06(11) . . ?
C1 Sb1 C11 101.40(11) . . ?
C17 Sb1 C11 98.15(11) . . ?
C1 Sb1 Rh1 118.46(8) . . ?
C17 Sb1 Rh1 120.20(8) . . ?
C11 Sb1 Rh1 113.19(8) . . ?
C6 Sb2 C29 102.87(11) . . ?
C6 Sb2 C23 101.70(12) . . ?
C29 Sb2 C23 98.71(12) . . ?
C6 Sb2 Rh2 117.82(8) . . ?
C29 Sb2 Rh2 120.00(8) . . ?
C23 Sb2 Rh2 112.67(9) . . ?
C39 Rh1 C37 65.18(12) . . ?
C39 Rh1 C38 38.85(12) . . ?
C37 Rh1 C38 38.67(12) . . ?
C39 Rh1 C35 39.19(12) . . ?
C37 Rh1 C35 64.40(11) . . ?
C38 Rh1 C35 64.70(12) . . ?
C39 Rh1 C36 64.75(12) . . ?
C37 Rh1 C36 38.93(11) . . ?
C38 Rh1 C36 64.67(12) . . ?
C35 Rh1 C36 37.60(11) . . ?
C39 Rh1 Cl1 158.46(9) . . ?
C37 Rh1 Cl1 99.18(8) . . ?
C38 Rh1 Cl1 134.22(9) . . ?
C35 Rh1 Cl1 121.79(9) . . ?
C36 Rh1 Cl1 93.74(8) . . ?
C39 Rh1 Cl2 97.86(9) . . ?
C37 Rh1 Cl2 156.43(8) . . ?
C38 Rh1 Cl2 133.66(9) . . ?
C35 Rh1 Cl2 92.07(8) . . ?
C36 Rh1 Cl2 120.15(8) . . ?
Cl1 Rh1 Cl2 92.08(3) . . ?
C39 Rh1 Sb1 112.60(9) . . ?
C37 Rh1 Sb1 116.72(8) . . ?
C38 Rh1 Sb1 97.45(8) . . ?
C35 Rh1 Sb1 150.85(9) . . ?
C36 Rh1 Sb1 155.47(8) . . ?
Cl1 Rh1 Sb1 87.30(2) . . ?
Cl2 Rh1 Sb1 84.25(2) . . ?
C47 Rh2 C45 65.19(12) . . ?
C47 Rh2 C46 39.75(14) . . ?
C45 Rh2 C46 38.91(12) . . ?
C47 Rh2 C48 38.43(15) . . ?
C45 Rh2 C48 64.12(12) . . ?
C46 Rh2 C48 65.16(14) . . ?
C47 Rh2 C49 63.55(14) . . ?
C45 Rh2 C49 38.82(12) . . ?
C46 Rh2 C49 64.74(13) . . ?
C48 Rh2 C49 36.82(13) . . ?
C47 Rh2 Cl4 96.86(10) . . ?
C45 Rh2 Cl4 155.48(8) . . ?
C46 Rh2 Cl4 133.24(10) . . ?
C48 Rh2 Cl4 91.40(9) . . ?
C49 Rh2 Cl4 119.25(9) . . ?
C47 Rh2 Cl3 158.05(11) . . ?
C45 Rh2 Cl3 99.50(8) . . ?
C46 Rh2 Cl3 134.46(9) . . ?
C48 Rh2 Cl3 121.73(11) . . ?
C49 Rh2 Cl3 94.58(10) . . ?
Cl4 Rh2 Cl3 92.27(3) . . ?
C47 Rh2 Sb2 114.40(12) . . ?
C45 Rh2 Sb2 117.85(8) . . ?
C46 Rh2 Sb2 98.20(10) . . ?
C48 Rh2 Sb2 151.81(11) . . ?
C49 Rh2 Sb2 156.51(9) . . ?
Cl4 Rh2 Sb2 84.11(2) . . ?
Cl3 Rh2 Sb2 86.31(2) . . ?
C7 Fe C5 122.40(13) . . ?
C7 Fe C1 159.05(12) . . ?
C5 Fe C1 41.12(12) . . ?
C7 Fe C2 158.26(12) . . ?
C5 Fe C2 68.79(12) . . ?
C1 Fe C2 41.05(11) . . ?
C7 Fe C6 41.08(12) . . ?
C5 Fe C6 159.45(12) . . ?
C1 Fe C6 158.27(12) . . ?
C2 Fe C6 122.49(12) . . ?
C7 Fe C10 68.80(13) . . ?
C5 Fe C10 157.93(12) . . ?
C1 Fe C10 122.10(12) . . ?
C2 Fe C10 108.04(13) . . ?
C6 Fe C10 40.78(11) . . ?
C7 Fe C8 40.94(12) . . ?
C5 Fe C8 106.53(13) . . ?
C1 Fe C8 122.55(12) . . ?
C2 Fe C8 159.71(13) . . ?
C6 Fe C8 68.80(12) . . ?
C10 Fe C8 68.46(13) . . ?
C7 Fe C4 107.09(13) . . ?
C5 Fe C4 40.76(12) . . ?
C1 Fe C4 68.74(12) . . ?
C2 Fe C4 68.16(13) . . ?
C6 Fe C4 123.48(12) . . ?
C10 Fe C4 160.15(12) . . ?
C8 Fe C4 121.99(14) . . ?
C7 Fe C9 68.41(13) . . ?
C5 Fe C9 121.98(12) . . ?
C1 Fe C9 107.30(12) . . ?
C2 Fe C9 124.02(13) . . ?
C6 Fe C9 68.27(12) . . ?
C10 Fe C9 40.41(12) . . ?
C8 Fe C9 40.47(14) . . ?
C4 Fe C9 157.89(14) . . ?
C7 Fe C3 122.47(13) . . ?
C5 Fe C3 68.29(12) . . ?
C1 Fe C3 68.46(11) . . ?
C2 Fe C3 40.30(12) . . ?
C6 Fe C3 108.15(12) . . ?
C10 Fe C3 124.32(13) . . ?
C8 Fe C3 158.08(14) . . ?
C4 Fe C3 40.30(13) . . ?
C9 Fe C3 160.36(14) . . ?
C2 C1 C5 107.2(3) . . ?
C2 C1 Fe 69.56(16) . . ?
C5 C1 Fe 69.41(16) . . ?
C2 C1 Sb1 123.4(2) . . ?
C5 C1 Sb1 129.4(2) . . ?
Fe C1 Sb1 127.17(14) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 Fe 70.53(17) . . ?
C1 C2 Fe 69.39(16) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 125.8 . . ?
C2 C3 C4 108.4(3) . . ?
C2 C3 Fe 69.17(17) . . ?
C4 C3 Fe 69.63(17) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 127.0 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe 70.08(17) . . ?
C5 C4 Fe 69.05(17) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 Fe 70.19(17) . . ?
C1 C5 Fe 69.48(16) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 125.9 . . ?
C10 C6 C7 107.7(3) . . ?
C10 C6 Fe 69.64(16) . . ?
C7 C6 Fe 69.21(17) . . ?
C10 C6 Sb2 124.0(2) . . ?
C7 C6 Sb2 128.3(2) . . ?
Fe C6 Sb2 126.44(14) . . ?
C8 C7 C6 107.9(3) . . ?
C8 C7 Fe 70.03(18) . . ?
C6 C7 Fe 69.71(17) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 125.8 . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 Fe 70.09(18) . . ?
C7 C8 Fe 69.03(17) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe C8 H8 126.3 . . ?
C10 C9 C8 108.5(3) . . ?
C10 C9 Fe 69.24(17) . . ?
C8 C9 Fe 69.44(17) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 127.1 . . ?
C9 C10 C6 108.2(3) . . ?
C9 C10 Fe 70.35(17) . . ?
C6 C10 Fe 69.58(17) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 125.8 . . ?
C12 C11 C16 119.6(3) . . ?
C12 C11 Sb1 123.0(2) . . ?
C16 C11 Sb1 117.4(2) . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C17 C18 119.8(3) . . ?
C22 C17 Sb1 118.5(2) . . ?
C18 C17 Sb1 121.7(2) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C24 C23 C28 119.6(3) . . ?
C24 C23 Sb2 117.8(2) . . ?
C28 C23 Sb2 122.5(2) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C30 C29 C34 119.8(3) . . ?
C30 C29 Sb2 121.5(2) . . ?
C34 C29 Sb2 118.6(2) . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C29 C34 C33 119.7(3) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C39 108.3(3) . . ?
C36 C35 C40 126.3(3) . . ?
C39 C35 C40 125.4(3) . . ?
C36 C35 Rh1 71.51(17) . . ?
C39 C35 Rh1 68.63(17) . . ?
C40 C35 Rh1 125.9(2) . . ?
C35 C36 C37 107.9(3) . . ?
C35 C36 C41 127.1(3) . . ?
C37 C36 C41 125.0(3) . . ?
C35 C36 Rh1 70.89(17) . . ?
C37 C36 Rh1 69.10(16) . . ?
C41 C36 Rh1 125.9(2) . . ?
C38 C37 C36 108.0(3) . . ?
C38 C37 C42 127.1(3) . . ?
C36 C37 C42 124.4(3) . . ?
C38 C37 Rh1 70.78(16) . . ?
C36 C37 Rh1 71.97(16) . . ?
C42 C37 Rh1 129.3(2) . . ?
C37 C38 C39 108.1(3) . . ?
C37 C38 C43 125.7(3) . . ?
C39 C38 C43 126.0(3) . . ?
C37 C38 Rh1 70.55(16) . . ?
C39 C38 Rh1 69.81(17) . . ?
C43 C38 Rh1 129.1(2) . . ?
C38 C39 C35 107.7(3) . . ?
C38 C39 C44 127.0(3) . . ?
C35 C39 C44 125.0(3) . . ?
C38 C39 Rh1 71.35(17) . . ?
C35 C39 Rh1 72.18(17) . . ?
C44 C39 Rh1 127.1(2) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C49 108.0(3) . . ?
C46 C45 C50 127.6(3) . . ?
C49 C45 C50 124.1(3) . . ?
C46 C45 Rh2 70.68(17) . . ?
C49 C45 Rh2 72.27(17) . . ?
C50 C45 Rh2 127.8(2) . . ?
C45 C46 C47 105.8(3) . . ?
C45 C46 C51 127.1(3) . . ?
C47 C46 C51 127.0(3) . . ?
C45 C46 Rh2 70.41(17) . . ?
C47 C46 Rh2 69.15(18) . . ?
C51 C46 Rh2 128.1(2) . . ?
C48 C47 C46 108.7(3) . . ?
C48 C47 C52 124.4(4) . . ?
C46 C47 C52 126.8(4) . . ?
C48 C47 Rh2 73.16(19) . . ?
C46 C47 Rh2 71.10(18) . . ?
C52 C47 Rh2 124.3(2) . . ?
C49 C48 C47 108.4(3) . . ?
C49 C48 C53 125.7(4) . . ?
C47 C48 C53 125.9(4) . . ?
C49 C48 Rh2 71.79(19) . . ?
C47 C48 Rh2 68.40(19) . . ?
C53 C48 Rh2 124.9(2) . . ?
C48 C49 C45 109.0(3) . . ?
C48 C49 C54 127.3(3) . . ?
C45 C49 C54 123.7(3) . . ?
C48 C49 Rh2 71.4(2) . . ?
C45 C49 Rh2 68.91(17) . . ?
C54 C49 Rh2 123.7(2) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl1S C1S Cl2S 120.4(5) . . ?
Cl1S C1S Cl2D 91.8(5) . . ?
Cl2S C1S Cl2D 35.2(4) . . ?
Cl1S C1S H1S1 107.0 . . ?
Cl2S C1S H1S1 107.0 . . ?
Cl2D C1S H1S1 99.7 . . ?
Cl1S C1S H1S2 107.3 . . ?
Cl2S C1S H1S2 107.4 . . ?
Cl2D C1S H1S2 140.2 . . ?
H1S1 C1S H1S2 107.1 . . ?
Cl2D Cl2S C1S 80.9(6) . . ?
Cl2S Cl2D C1S 63.9(7) . . ?
Cl4S C2S Cl3S 111.8(3) . . ?
Cl4S C2S H2S1 109.3 . . ?
Cl3S C2S H2S1 109.3 . . ?
Cl4S C2S H2S2 109.3 . . ?
Cl3S C2S H2S2 109.3 . . ?
H2S1 C2S H2S2 107.9 . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_ja59_sq
_database_code_depnum_ccdc_archive 'CCDC 2219073'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H56 Ag2 Cl2 Fe2 O8 Sb4, 4(C H2 Cl2)'
_chemical_formula_sum            'C72 H64 Ag2 Cl10 Fe2 O8 Sb4'
_chemical_formula_weight         2226.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
Fe Fe 0.3463 0.8444 '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'
Sb Sb -0.5866 1.5461 '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                   12.2579(5)
_cell_length_b                   12.7402(5)
_cell_length_c                   13.6247(6)
_cell_angle_alpha                87.6850(10)
_cell_angle_beta                 69.5700(10)
_cell_angle_gamma                73.4420(10)
_cell_volume                     1907.08(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9671
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.668
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            38508
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8722
_reflns_number_gt                8458
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+1.9116P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8722
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0163
_refine_ls_wR_factor_ref         0.0394
_refine_ls_wR_factor_gt          0.0391
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Ag1 Ag 0.67100(2) 0.40509(2) 0.94900(2) 0.01965(3) Uani 1 1 d . . . . .
Sb1 Sb 0.80513(2) 0.44392(2) 0.75909(2) 0.01686(3) Uani 1 1 d . . . . .
Sb2 Sb 0.30585(2) 0.71472(2) 0.89135(2) 0.01533(3) Uani 1 1 d . . . . .
Fe1 Fe 0.59874(2) 0.65544(2) 0.65437(2) 0.01654(5) Uani 1 1 d . . . . .
C1 C 0.75021(15) 0.59412(14) 0.69446(13) 0.0183(3) Uani 1 1 d . . . . .
C2 C 0.78369(16) 0.61102(16) 0.58469(14) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.831307 0.556343 0.529065 0.027 Uiso 1 1 calc R U . . .
C3 C 0.73313(17) 0.72405(17) 0.57356(16) 0.0275(4) Uani 1 1 d . . . . .
H3 H 0.741014 0.758005 0.509064 0.033 Uiso 1 1 calc R U . . .
C4 C 0.66885(17) 0.77750(16) 0.67531(16) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.626505 0.853395 0.690644 0.032 Uiso 1 1 calc R U . . .
C5 C 0.67877(15) 0.69783(15) 0.75036(14) 0.0211(3) Uani 1 1 d . . . . .
H5 H 0.644101 0.711104 0.824487 0.025 Uiso 1 1 calc R U . . .
C6 C 0.41991(15) 0.66381(14) 0.73487(13) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.49015(15) 0.55300(14) 0.69715(14) 0.0199(3) Uani 1 1 d . . . . .
H7 H 0.499410 0.492002 0.739096 0.024 Uiso 1 1 calc R U . . .
C8 C 0.54363(16) 0.55031(17) 0.58582(15) 0.0254(4) Uani 1 1 d . . . . .
H8 H 0.595016 0.487253 0.540585 0.030 Uiso 1 1 calc R U . . .
C9 C 0.50680(17) 0.65813(18) 0.55431(15) 0.0280(4) Uani 1 1 d . . . . .
H9 H 0.529098 0.679706 0.484181 0.034 Uiso 1 1 calc R U . . .
C10 C 0.43079(16) 0.72853(16) 0.64556(14) 0.0229(4) Uani 1 1 d . . . . .
H10 H 0.393723 0.805153 0.646947 0.028 Uiso 1 1 calc R U . . .
C11 C 0.83796(16) 0.33074(14) 0.63386(13) 0.0204(3) Uani 1 1 d . . . . .
C12 C 0.74480(18) 0.29180(16) 0.62886(16) 0.0281(4) Uani 1 1 d . . . . .
H12 H 0.665155 0.318534 0.679310 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7682(2) 0.21394(18) 0.55021(18) 0.0354(5) Uani 1 1 d . . . . .
H13 H 0.704111 0.188354 0.546359 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8842(2) 0.17331(18) 0.47739(17) 0.0356(5) Uani 1 1 d . . . . .
H14 H 0.899984 0.119189 0.424299 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9770(2) 0.21166(19) 0.48206(16) 0.0367(5) Uani 1 1 d . . . . .
H15 H 1.056723 0.184142 0.431874 0.044 Uiso 1 1 calc R U . . .
C16 C 0.95408(18) 0.29038(17) 0.56001(15) 0.0287(4) Uani 1 1 d . . . . .
H16 H 1.018126 0.316731 0.562792 0.034 Uiso 1 1 calc R U . . .
C17 C 0.98763(15) 0.44150(15) 0.73369(13) 0.0197(3) Uani 1 1 d . . . . .
C18 C 1.05959(18) 0.35913(17) 0.77367(17) 0.0304(4) Uani 1 1 d . . . . .
H18 H 1.028291 0.302757 0.809850 0.037 Uiso 1 1 calc R U . . .
C19 C 1.17735(19) 0.3592(2) 0.76071(19) 0.0380(5) Uani 1 1 d . . . . .
H19 H 1.226432 0.302528 0.787562 0.046 Uiso 1 1 calc R U . . .
C20 C 1.22323(17) 0.44160(19) 0.70889(17) 0.0319(4) Uani 1 1 d . . . . .
H20 H 1.303347 0.441769 0.700844 0.038 Uiso 1 1 calc R U . . .
C21 C 1.15263(17) 0.52337(17) 0.66896(15) 0.0269(4) Uani 1 1 d . . . . .
H21 H 1.184346 0.579635 0.633014 0.032 Uiso 1 1 calc R U . . .
C22 C 1.03466(16) 0.52370(15) 0.68121(14) 0.0221(3) Uani 1 1 d . . . . .
H22 H 0.986271 0.580254 0.653622 0.027 Uiso 1 1 calc R U . . .
C23 C 0.13734(15) 0.71850(14) 0.87843(13) 0.0187(3) Uani 1 1 d . . . . .
C24 C 0.09013(16) 0.78351(15) 0.80947(14) 0.0228(4) Uani 1 1 d . . . . .
H24 H 0.134281 0.828284 0.765184 0.027 Uiso 1 1 calc R U . . .
C25 C -0.02114(17) 0.78279(16) 0.80553(15) 0.0264(4) Uani 1 1 d . . . . .
H25 H -0.053613 0.827848 0.759187 0.032 Uiso 1 1 calc R U . . .
C26 C -0.08532(17) 0.71638(17) 0.86914(16) 0.0281(4) Uani 1 1 d . . . . .
H26 H -0.161738 0.716452 0.866435 0.034 Uiso 1 1 calc R U . . .
C27 C -0.03824(17) 0.65012(16) 0.93645(16) 0.0265(4) Uani 1 1 d . . . . .
H27 H -0.081632 0.603880 0.979072 0.032 Uiso 1 1 calc R U . . .
C28 C 0.07292(16) 0.65141(15) 0.94153(14) 0.0221(3) Uani 1 1 d . . . . .
H28 H 0.104950 0.606427 0.988143 0.027 Uiso 1 1 calc R U . . .
C29 C 0.29160(16) 0.88528(14) 0.89537(13) 0.0190(3) Uani 1 1 d . . . . .
C30 C 0.39409(16) 0.91725(15) 0.88693(15) 0.0249(4) Uani 1 1 d . . . . .
H30 H 0.470243 0.863278 0.873433 0.030 Uiso 1 1 calc R U . . .
C31 C 0.38559(18) 1.02745(16) 0.89813(17) 0.0310(4) Uani 1 1 d . . . . .
H31 H 0.456009 1.048714 0.891325 0.037 Uiso 1 1 calc R U . . .
C32 C 0.27457(19) 1.10633(16) 0.91919(17) 0.0316(4) Uani 1 1 d . . . . .
H32 H 0.268703 1.181684 0.927264 0.038 Uiso 1 1 calc R U . . .
C33 C 0.17207(18) 1.07544(16) 0.92848(17) 0.0309(4) Uani 1 1 d . . . . .
H33 H 0.095963 1.129721 0.942919 0.037 Uiso 1 1 calc R U . . .
C34 C 0.18005(16) 0.96523(15) 0.91676(15) 0.0240(4) Uani 1 1 d . . . . .
H34 H 0.109425 0.944421 0.923331 0.029 Uiso 1 1 calc R U . . .
Cl1 Cl 0.42839(4) 0.33672(3) 0.92306(3) 0.02046(8) Uani 1 1 d . . . . .
O1 O 0.47713(12) 0.42910(11) 0.92478(12) 0.0277(3) Uani 1 1 d . . . . .
O2 O 0.44852(18) 0.30709(15) 0.81739(13) 0.0454(4) Uani 1 1 d . . . . .
O3 O 0.48807(18) 0.24678(13) 0.96934(15) 0.0487(4) Uani 1 1 d . . . . .
O4 O 0.30174(14) 0.37236(16) 0.98288(17) 0.0549(5) Uani 1 1 d . . . . .
C1S C 0.7711(2) 0.0762(3) 0.8346(2) 0.0531(7) Uani 1 1 d . . . . .
H1S1 H 0.709104 0.148723 0.854409 0.064 Uiso 1 1 calc R U . . .
H1S2 H 0.761205 0.034370 0.898405 0.064 Uiso 1 1 calc R U . . .
Cl1S Cl 0.74458(6) 0.00652(5) 0.74136(6) 0.05154(16) Uani 1 1 d . . . . .
Cl2S Cl 0.91527(7) 0.09583(6) 0.79113(7) 0.05772(18) 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
Ag1 O1 2.4444(13) . ?
Ag1 O1 2.5776(14) 2_667 ?
Ag1 Sb1 2.65199(18) . ?
Ag1 Sb2 2.65661(19) 2_667 ?
Sb1 C1 2.1056(17) . ?
Sb1 C11 2.1310(18) . ?
Sb1 C17 2.1321(17) . ?
Sb2 C6 2.1059(17) . ?
Sb2 C23 2.1204(17) . ?
Sb2 C29 2.1312(17) . ?
Fe1 C3 2.0413(18) . ?
Fe1 C2 2.0422(17) . ?
Fe1 C9 2.0437(18) . ?
Fe1 C8 2.0445(18) . ?
Fe1 C10 2.0471(17) . ?
Fe1 C7 2.0499(17) . ?
Fe1 C1 2.0500(17) . ?
Fe1 C4 2.0511(18) . ?
Fe1 C6 2.0537(16) . ?
Fe1 C5 2.0540(17) . ?
C1 C2 1.431(2) . ?
C1 C5 1.431(2) . ?
C2 C3 1.421(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.431(2) . ?
C6 C7 1.434(2) . ?
C7 C8 1.424(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.388(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.391(2) . ?
C17 C18 1.392(3) . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.394(2) . ?
C23 C24 1.395(2) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.394(2) . ?
C29 C30 1.395(2) . ?
C30 C31 1.389(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
Cl1 O2 1.4209(16) . ?
Cl1 O4 1.4231(16) . ?
Cl1 O3 1.4254(16) . ?
Cl1 O1 1.4682(13) . ?
C1S Cl2S 1.745(3) . ?
C1S Cl1S 1.748(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 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
O1 Ag1 O1 75.47(5) . 2_667 ?
O1 Ag1 Sb1 100.45(3) . . ?
O1 Ag1 Sb1 118.06(3) 2_667 . ?
O1 Ag1 Sb2 113.51(3) . 2_667 ?
O1 Ag1 Sb2 91.40(3) 2_667 2_667 ?
Sb1 Ag1 Sb2 139.998(6) . 2_667 ?
C1 Sb1 C11 100.72(7) . . ?
C1 Sb1 C17 98.54(7) . . ?
C11 Sb1 C17 99.45(7) . . ?
C1 Sb1 Ag1 120.15(5) . . ?
C11 Sb1 Ag1 116.46(5) . . ?
C17 Sb1 Ag1 117.79(5) . . ?
C6 Sb2 C23 98.90(6) . . ?
C6 Sb2 C29 101.62(7) . . ?
C23 Sb2 C29 101.10(7) . . ?
C6 Sb2 Ag1 122.27(5) . 2_667 ?
C23 Sb2 Ag1 107.68(5) . 2_667 ?
C29 Sb2 Ag1 121.23(5) . 2_667 ?
C3 Fe1 C2 40.74(8) . . ?
C3 Fe1 C9 103.74(8) . . ?
C2 Fe1 C9 114.82(8) . . ?
C3 Fe1 C8 123.50(8) . . ?
C2 Fe1 C8 105.07(8) . . ?
C9 Fe1 C8 40.58(8) . . ?
C3 Fe1 C10 116.19(8) . . ?
C2 Fe1 C10 149.23(7) . . ?
C9 Fe1 C10 40.69(8) . . ?
C8 Fe1 C10 68.51(8) . . ?
C3 Fe1 C7 162.67(8) . . ?
C2 Fe1 C7 127.05(7) . . ?
C9 Fe1 C7 68.38(8) . . ?
C8 Fe1 C7 40.72(7) . . ?
C10 Fe1 C7 68.58(7) . . ?
C3 Fe1 C1 68.64(7) . . ?
C2 Fe1 C1 40.93(7) . . ?
C9 Fe1 C1 150.58(8) . . ?
C8 Fe1 C1 118.66(7) . . ?
C10 Fe1 C1 168.36(7) . . ?
C7 Fe1 C1 110.20(7) . . ?
C3 Fe1 C4 40.58(8) . . ?
C2 Fe1 C4 68.45(8) . . ?
C9 Fe1 C4 124.95(8) . . ?
C8 Fe1 C4 161.59(8) . . ?
C10 Fe1 C4 107.71(8) . . ?
C7 Fe1 C4 156.40(8) . . ?
C1 Fe1 C4 68.49(7) . . ?
C3 Fe1 C6 152.38(8) . . ?
C2 Fe1 C6 166.83(7) . . ?
C9 Fe1 C6 68.61(7) . . ?
C8 Fe1 C6 68.74(7) . . ?
C10 Fe1 C6 40.83(7) . . ?
C7 Fe1 C6 40.90(7) . . ?
C1 Fe1 C6 130.77(7) . . ?
C4 Fe1 C6 121.00(7) . . ?
C3 Fe1 C5 68.40(8) . . ?
C2 Fe1 C5 68.66(7) . . ?
C9 Fe1 C5 164.39(8) . . ?
C8 Fe1 C5 154.98(8) . . ?
C10 Fe1 C5 129.32(7) . . ?
C7 Fe1 C5 122.83(7) . . ?
C1 Fe1 C5 40.83(7) . . ?
C4 Fe1 C5 40.55(7) . . ?
C6 Fe1 C5 111.73(7) . . ?
C2 C1 C5 107.62(15) . . ?
C2 C1 Fe1 69.24(10) . . ?
C5 C1 Fe1 69.73(9) . . ?
C2 C1 Sb1 125.22(13) . . ?
C5 C1 Sb1 127.10(13) . . ?
Fe1 C1 Sb1 128.59(8) . . ?
C3 C2 C1 107.94(16) . . ?
C3 C2 Fe1 69.60(10) . . ?
C1 C2 Fe1 69.83(10) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C3 C2 108.30(16) . . ?
C4 C3 Fe1 70.08(10) . . ?
C2 C3 Fe1 69.67(10) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.0 . . ?
C3 C4 C5 108.21(17) . . ?
C3 C4 Fe1 69.34(11) . . ?
C5 C4 Fe1 69.83(10) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 107.93(16) . . ?
C4 C5 Fe1 69.62(10) . . ?
C1 C5 Fe1 69.44(10) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.5 . . ?
C10 C6 C7 107.38(15) . . ?
C10 C6 Fe1 69.34(10) . . ?
C7 C6 Fe1 69.41(9) . . ?
C10 C6 Sb2 127.11(13) . . ?
C7 C6 Sb2 125.12(13) . . ?
Fe1 C6 Sb2 132.04(8) . . ?
C8 C7 C6 108.08(16) . . ?
C8 C7 Fe1 69.44(10) . . ?
C6 C7 Fe1 69.69(9) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.5 . . ?
C9 C8 C7 108.07(16) . . ?
C9 C8 Fe1 69.68(11) . . ?
C7 C8 Fe1 69.85(10) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 108.38(16) . . ?
C8 C9 Fe1 69.74(10) . . ?
C10 C9 Fe1 69.78(10) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 108.08(16) . . ?
C9 C10 Fe1 69.52(10) . . ?
C6 C10 Fe1 69.83(10) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.3 . . ?
C16 C11 C12 119.36(17) . . ?
C16 C11 Sb1 120.29(13) . . ?
C12 C11 Sb1 120.25(14) . . ?
C13 C12 C11 119.99(19) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.44(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.79(19) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.30(18) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 119.24(16) . . ?
C22 C17 Sb1 120.95(13) . . ?
C18 C17 Sb1 119.76(13) . . ?
C17 C18 C19 120.10(19) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.96(18) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.15(18) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.25(17) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C28 C23 C24 119.47(16) . . ?
C28 C23 Sb2 117.55(13) . . ?
C24 C23 Sb2 122.97(13) . . ?
C25 C24 C23 120.04(17) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.20(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.20(17) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.83(18) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.24(17) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C34 C29 C30 119.17(16) . . ?
C34 C29 Sb2 121.55(13) . . ?
C30 C29 Sb2 118.96(13) . . ?
C31 C30 C29 120.44(17) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.03(18) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.00(18) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.28(18) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.07(17) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
O2 Cl1 O4 110.78(12) . . ?
O2 Cl1 O3 110.53(11) . . ?
O4 Cl1 O3 110.20(12) . . ?
O2 Cl1 O1 109.00(9) . . ?
O4 Cl1 O1 107.29(9) . . ?
O3 Cl1 O1 108.96(9) . . ?
Cl1 O1 Ag1 122.28(8) . . ?
Cl1 O1 Ag1 115.34(7) . 2_667 ?
Ag1 O1 Ag1 104.53(5) . 2_667 ?
Cl2S C1S Cl1S 113.62(15) . . ?
Cl2S C1S H1S1 108.8 . . ?
Cl1S C1S H1S1 108.8 . . ?
Cl2S C1S H1S2 108.8 . . ?
Cl1S C1S H1S2 108.8 . . ?
H1S1 C1S H1S2 107.7 . . ?

_refine_diff_density_max         0.974
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_js626
_database_code_depnum_ccdc_archive 'CCDC 2219070'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H56 Au Fe2 Sb4, F6 Sb'
_chemical_formula_sum            'C68 H56 Au F6 Fe2 Sb5'
_chemical_formula_weight         1904.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.3992(17)
_cell_length_b                   14.4857(12)
_cell_length_c                   23.3398(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.945(3)
_cell_angle_gamma                90
_cell_volume                     6203.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9124
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      33.21

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    5.010
_shelx_estimated_absorpt_T_min   0.345
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            102710
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.845
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14188
_reflns_number_gt                13984
_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       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0063P)²+5.8040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14188
_refine_ls_number_parameters     776
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0129
_refine_ls_wR_factor_ref         0.0296
_refine_ls_wR_factor_gt          0.0294
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.088
_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
Au1 Au 0.25081(2) 0.73170(2) 0.37899(2) 0.01314(2) Uani 1 1 d . . . . .
Sb1 Sb 0.21052(2) 0.60247(2) 0.44102(2) 0.01340(2) Uani 1 1 d . . . . .
Sb2 Sb 0.12856(2) 0.81657(2) 0.31889(2) 0.01338(2) Uani 1 1 d . . . . .
Sb3 Sb 0.35253(2) 0.84928(2) 0.43863(2) 0.01368(2) Uani 1 1 d . . . . .
Sb4 Sb 0.30952(2) 0.65056(2) 0.30493(2) 0.01364(2) Uani 1 1 d . . . . .
Fe1 Fe 0.02345(2) 0.66656(2) 0.38025(2) 0.01445(5) Uani 1 1 d . . . . .
Fe2 Fe 0.48530(2) 0.76973(2) 0.36245(2) 0.01432(5) Uani 1 1 d . . . . .
C1 C 0.11114(9) 0.63523(12) 0.45451(7) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.08717(10) 0.72801(12) 0.45864(7) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.115575 0.782286 0.461506 0.022 Uiso 1 1 calc R U . . .
C3 C 0.01355(10) 0.72463(14) 0.45771(8) 0.0229(4) Uani 1 1 d . . . . .
H3 H -0.015597 0.776220 0.460164 0.027 Uiso 1 1 calc R U . . .
C4 C -0.00887(10) 0.63082(14) 0.45247(8) 0.0230(4) Uani 1 1 d . . . . .
H4 H -0.055639 0.608835 0.450752 0.028 Uiso 1 1 calc R U . . .
C5 C 0.05084(9) 0.57534(13) 0.45022(7) 0.0194(3) Uani 1 1 d . . . . .
H5 H 0.050716 0.510023 0.446521 0.023 Uiso 1 1 calc R U . . .
C6 C 0.03903(9) 0.72895(11) 0.30683(7) 0.0155(3) Uani 1 1 d . . . . .
C7 C -0.03286(9) 0.74793(13) 0.30887(7) 0.0185(3) Uani 1 1 d . . . . .
H7 H -0.052332 0.807325 0.311563 0.022 Uiso 1 1 calc R U . . .
C8 C -0.06972(9) 0.66257(13) 0.30614(8) 0.0217(4) Uani 1 1 d . . . . .
H8 H -0.118266 0.655093 0.306415 0.026 Uiso 1 1 calc R U . . .
C9 C -0.02169(10) 0.59030(13) 0.30295(8) 0.0210(4) Uani 1 1 d . . . . .
H9 H -0.032425 0.526160 0.300954 0.025 Uiso 1 1 calc R U . . .
C10 C 0.04527(9) 0.63055(12) 0.30327(7) 0.0172(3) Uani 1 1 d . . . . .
H10 H 0.086979 0.597921 0.301430 0.021 Uiso 1 1 calc R U . . .
C11 C 0.28502(9) 0.58018(12) 0.52995(7) 0.0167(3) Uani 1 1 d . . . . .
C12 C 0.31103(11) 0.49364(13) 0.55255(9) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.294098 0.439967 0.528749 0.033 Uiso 1 1 calc R U . . .
C13 C 0.36212(12) 0.48592(15) 0.61036(10) 0.0350(5) Uani 1 1 d . . . . .
H13 H 0.379046 0.426648 0.626165 0.042 Uiso 1 1 calc R U . . .
C14 C 0.38819(12) 0.56333(15) 0.64466(9) 0.0325(5) Uani 1 1 d . . . . .
H14 H 0.423508 0.557404 0.683722 0.039 Uiso 1 1 calc R U . . .
C15 C 0.36294(12) 0.65023(14) 0.62224(9) 0.0318(5) Uani 1 1 d . . . . .
H15 H 0.380710 0.703841 0.645863 0.038 Uiso 1 1 calc R U . . .
C16 C 0.31150(11) 0.65796(13) 0.56498(8) 0.0257(4) Uani 1 1 d . . . . .
H16 H 0.294172 0.717279 0.549547 0.031 Uiso 1 1 calc R U . . .
C17 C 0.18644(9) 0.46519(12) 0.40759(8) 0.0183(3) Uani 1 1 d . . . . .
C18 C 0.18589(10) 0.44443(13) 0.34923(8) 0.0218(4) Uani 1 1 d . . . . .
H18 H 0.196706 0.491212 0.324923 0.026 Uiso 1 1 calc R U . . .
C19 C 0.16954(11) 0.35530(14) 0.32626(10) 0.0307(4) Uani 1 1 d . . . . .
H19 H 0.168983 0.341515 0.286325 0.037 Uiso 1 1 calc R U . . .
C20 C 0.15418(12) 0.28727(14) 0.36156(11) 0.0349(5) Uani 1 1 d . . . . .
H20 H 0.143303 0.226495 0.345933 0.042 Uiso 1 1 calc R U . . .
C21 C 0.15454(12) 0.30706(14) 0.41972(10) 0.0321(4) Uani 1 1 d . . . . .
H21 H 0.144115 0.259790 0.443908 0.039 Uiso 1 1 calc R U . . .
C22 C 0.17017(10) 0.39628(13) 0.44288(9) 0.0243(4) Uani 1 1 d . . . . .
H22 H 0.169730 0.409996 0.482562 0.029 Uiso 1 1 calc R U . . .
C23 C 0.11107(9) 0.85917(12) 0.22803(7) 0.0177(3) Uani 1 1 d . . . . .
C24 C 0.16110(11) 0.91896(13) 0.21632(9) 0.0253(4) Uani 1 1 d . . . . .
H24 H 0.200212 0.943282 0.248856 0.030 Uiso 1 1 calc R U . . .
C25 C 0.15372(12) 0.94313(15) 0.15674(10) 0.0332(5) Uani 1 1 d . . . . .
H25 H 0.187860 0.983757 0.148620 0.040 Uiso 1 1 calc R U . . .
C26 C 0.09666(13) 0.90780(15) 0.10966(9) 0.0338(5) Uani 1 1 d . . . . .
H26 H 0.091872 0.923992 0.069106 0.041 Uiso 1 1 calc R U . . .
C27 C 0.04670(12) 0.84940(15) 0.12091(9) 0.0316(4) Uani 1 1 d . . . . .
H27 H 0.007466 0.825835 0.088151 0.038 Uiso 1 1 calc R U . . .
C28 C 0.05335(10) 0.82459(13) 0.18016(8) 0.0241(4) Uani 1 1 d . . . . .
H28 H 0.018716 0.784318 0.187860 0.029 Uiso 1 1 calc R U . . .
C29 C 0.09650(9) 0.93517(11) 0.35764(8) 0.0180(3) Uani 1 1 d . . . . .
C30 C 0.03189(10) 0.98206(13) 0.32830(8) 0.0225(4) Uani 1 1 d . . . . .
H30 H 0.001691 0.962355 0.289429 0.027 Uiso 1 1 calc R U . . .
C31 C 0.01168(12) 1.05752(14) 0.35588(10) 0.0304(4) Uani 1 1 d . . . . .
H31 H -0.032256 1.089600 0.335825 0.036 Uiso 1 1 calc R U . . .
C32 C 0.05555(13) 1.08604(14) 0.41260(11) 0.0355(5) Uani 1 1 d . . . . .
H32 H 0.041065 1.137040 0.431609 0.043 Uiso 1 1 calc R U . . .
C33 C 0.12024(13) 1.04098(15) 0.44184(10) 0.0358(5) Uani 1 1 d . . . . .
H33 H 0.150511 1.061404 0.480498 0.043 Uiso 1 1 calc R U . . .
C34 C 0.14065(11) 0.96544(13) 0.41417(9) 0.0271(4) Uani 1 1 d . . . . .
H34 H 0.185105 0.934318 0.434072 0.032 Uiso 1 1 calc R U . . .
C51 C 0.45628(9) 0.81723(12) 0.43422(7) 0.0157(3) Uani 1 1 d . . . . .
C52 C 0.49080(9) 0.72867(12) 0.44762(7) 0.0171(3) Uani 1 1 d . . . . .
H52 H 0.469731 0.674185 0.457392 0.021 Uiso 1 1 calc R U . . .
C53 C 0.56214(10) 0.73686(13) 0.44368(8) 0.0205(4) Uani 1 1 d . . . . .
H53 H 0.597229 0.688795 0.450744 0.025 Uiso 1 1 calc R U . . .
C54 C 0.57199(9) 0.82907(13) 0.42741(8) 0.0219(4) Uani 1 1 d . . . . .
H54 H 0.614585 0.853237 0.421276 0.026 Uiso 1 1 calc R U . . .
C55 C 0.50711(9) 0.87903(12) 0.42188(8) 0.0199(3) Uani 1 1 d . . . . .
H55 H 0.498946 0.942511 0.411737 0.024 Uiso 1 1 calc R U . . .
C56 C 0.40378(9) 0.70865(12) 0.29336(7) 0.0167(3) Uani 1 1 d . . . . .
C57 C 0.47162(9) 0.66102(13) 0.30394(7) 0.0193(3) Uani 1 1 d . . . . .
H57 H 0.480704 0.598000 0.315093 0.023 Uiso 1 1 calc R U . . .
C58 C 0.52288(10) 0.72468(14) 0.29479(8) 0.0235(4) Uani 1 1 d . . . . .
H58 H 0.572066 0.711342 0.298403 0.028 Uiso 1 1 calc R U . . .
C59 C 0.48799(10) 0.81142(14) 0.27935(8) 0.0248(4) Uani 1 1 d . . . . .
H59 H 0.509828 0.866330 0.271083 0.030 Uiso 1 1 calc R U . . .
C60 C 0.41460(10) 0.80209(13) 0.27838(8) 0.0206(3) Uani 1 1 d . . . . .
H60 H 0.378966 0.849665 0.269345 0.025 Uiso 1 1 calc R U . . .
C61 C 0.38450(9) 0.88091(11) 0.53287(7) 0.0167(3) Uani 1 1 d . . . . .
C62 C 0.33369(10) 0.91476(13) 0.55825(8) 0.0232(4) Uani 1 1 d . . . . .
H62 H 0.284510 0.923595 0.533502 0.028 Uiso 1 1 calc R U . . .
C63 C 0.35475(11) 0.93565(14) 0.61973(9) 0.0271(4) Uani 1 1 d . . . . .
H63 H 0.320258 0.959781 0.636826 0.033 Uiso 1 1 calc R U . . .
C64 C 0.42602(12) 0.92116(13) 0.65578(8) 0.0278(4) Uani 1 1 d . . . . .
H64 H 0.440306 0.935217 0.697770 0.033 Uiso 1 1 calc R U . . .
C65 C 0.47682(11) 0.88638(13) 0.63137(8) 0.0261(4) Uani 1 1 d . . . . .
H65 H 0.525534 0.875694 0.656608 0.031 Uiso 1 1 calc R U . . .
C66 C 0.45621(10) 0.86707(12) 0.56957(8) 0.0202(3) Uani 1 1 d . . . . .
H66 H 0.491194 0.844418 0.552502 0.024 Uiso 1 1 calc R U . . .
C67 C 0.33795(9) 0.98483(12) 0.40108(8) 0.0189(3) Uani 1 1 d . . . . .
C68 C 0.32272(12) 0.99408(14) 0.33903(9) 0.0302(4) Uani 1 1 d . . . . .
H68 H 0.321322 0.940796 0.314946 0.036 Uiso 1 1 calc R U . . .
C69 C 0.30947(13) 1.08060(16) 0.31168(10) 0.0366(5) Uani 1 1 d . . . . .
H69 H 0.299879 1.086458 0.269262 0.044 Uiso 1 1 calc R U . . .
C70 C 0.31033(12) 1.15749(15) 0.34638(11) 0.0378(5) Uani 1 1 d . . . . .
H70 H 0.300087 1.216526 0.327820 0.045 Uiso 1 1 calc R U . . .
C71 C 0.32601(15) 1.14897(15) 0.40788(12) 0.0461(6) Uani 1 1 d . . . . .
H71 H 0.327420 1.202427 0.431814 0.055 Uiso 1 1 calc R U . . .
C72 C 0.33984(13) 1.06269(14) 0.43547(10) 0.0357(5) Uani 1 1 d . . . . .
H72 H 0.350593 1.057463 0.478052 0.043 Uiso 1 1 calc R U . . .
C73 C 0.24330(9) 0.62548(12) 0.21352(7) 0.0178(3) Uani 1 1 d . . . . .
C74 C 0.23092(10) 0.69914(13) 0.17293(8) 0.0225(4) Uani 1 1 d . . . . .
H74 H 0.254111 0.756812 0.185754 0.027 Uiso 1 1 calc R U . . .
C75 C 0.18470(11) 0.68828(14) 0.11374(8) 0.0272(4) Uani 1 1 d . . . . .
H75 H 0.176317 0.738577 0.086199 0.033 Uiso 1 1 calc R U . . .
C76 C 0.15081(10) 0.60422(15) 0.09484(8) 0.0283(4) Uani 1 1 d . . . . .
H76 H 0.119486 0.596873 0.054301 0.034 Uiso 1 1 calc R U . . .
C77 C 0.16254(10) 0.53111(14) 0.13487(9) 0.0270(4) Uani 1 1 d . . . . .
H77 H 0.139173 0.473631 0.121753 0.032 Uiso 1 1 calc R U . . .
C78 C 0.20856(10) 0.54127(13) 0.19449(8) 0.0215(4) Uani 1 1 d . . . . .
H78 H 0.216182 0.491009 0.221996 0.026 Uiso 1 1 calc R U . . .
C79 C 0.35588(9) 0.51991(12) 0.33673(8) 0.0183(3) Uani 1 1 d . . . . .
C80 C 0.37822(10) 0.50555(13) 0.39910(9) 0.0237(4) Uani 1 1 d . . . . .
H80 H 0.368587 0.551149 0.424760 0.028 Uiso 1 1 calc R U . . .
C81 C 0.41446(12) 0.42504(15) 0.42401(10) 0.0351(5) Uani 1 1 d . . . . .
H81 H 0.430111 0.415886 0.466612 0.042 Uiso 1 1 calc R U . . .
C82 C 0.42766(13) 0.35838(15) 0.38666(12) 0.0406(5) Uani 1 1 d . . . . .
H82 H 0.452882 0.303511 0.403661 0.049 Uiso 1 1 calc R U . . .
C83 C 0.40430(13) 0.37109(14) 0.32446(11) 0.0363(5) Uani 1 1 d . . . . .
H83 H 0.412697 0.324333 0.298957 0.044 Uiso 1 1 calc R U . . .
C84 C 0.36867(11) 0.45181(13) 0.29920(9) 0.0253(4) Uani 1 1 d . . . . .
H84 H 0.353084 0.460587 0.256559 0.030 Uiso 1 1 calc R U . . .
Sb5 Sb 0.76370(2) 0.76344(2) 0.37544(2) 0.02212(3) Uani 1 1 d . . . . .
F1A F 0.83410(10) 0.82092(13) 0.43876(7) 0.0509(5) Uani 0.867(2) 1 d . . P . .
F2A F 0.81870(8) 0.65417(10) 0.39152(8) 0.0400(4) Uani 0.867(2) 1 d . . P . .
F3A F 0.69507(9) 0.70078(14) 0.31054(8) 0.0519(5) Uani 0.867(2) 1 d . . P . .
F4A F 0.70528(10) 0.86792(11) 0.35728(9) 0.0554(6) Uani 0.867(2) 1 d . . P . .
F1B F 0.7627(6) 0.8801(7) 0.4189(5) 0.042(3) Uani 0.133(2) 1 d . U P . .
F2B F 0.8481(6) 0.7348(9) 0.4421(6) 0.055(3) Uani 0.133(2) 1 d . U P . .
F3B F 0.7660(8) 0.6599(9) 0.3383(6) 0.063(4) Uani 0.133(2) 1 d . U P . .
F4B F 0.6833(7) 0.8072(10) 0.3165(6) 0.060(3) Uani 0.133(2) 1 d . U P . .
F5 F 0.71377(7) 0.72266(9) 0.42706(6) 0.0388(3) Uani 1 1 d . . . . .
F6 F 0.81317(8) 0.80490(10) 0.32355(7) 0.0451(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
Au1 Sb2 2.6350(2) . ?
Au1 Sb4 2.63508(17) . ?
Au1 Sb1 2.63574(18) . ?
Au1 Sb3 2.63606(19) . ?
Sb1 C1 2.1059(17) . ?
Sb1 C17 2.1318(17) . ?
Sb1 C11 2.1337(16) . ?
Sb2 C6 2.0951(16) . ?
Sb2 C29 2.1264(17) . ?
Sb2 C23 2.1274(16) . ?
Sb3 C51 2.1003(16) . ?
Sb3 C67 2.1313(17) . ?
Sb3 C61 2.1323(16) . ?
Sb4 C56 2.1083(17) . ?
Sb4 C79 2.1233(17) . ?
Sb4 C73 2.1341(16) . ?
Fe1 C5 2.0327(17) . ?
Fe1 C10 2.0430(16) . ?
Fe1 C7 2.0437(17) . ?
Fe1 C6 2.0447(16) . ?
Fe1 C4 2.0465(17) . ?
Fe1 C1 2.0469(16) . ?
Fe1 C2 2.0492(17) . ?
Fe1 C9 2.0534(17) . ?
Fe1 C8 2.0572(17) . ?
Fe1 C3 2.0586(17) . ?
Fe2 C52 2.0444(17) . ?
Fe2 C57 2.0444(17) . ?
Fe2 C59 2.0480(18) . ?
Fe2 C58 2.0490(18) . ?
Fe2 C60 2.0503(17) . ?
Fe2 C53 2.0515(17) . ?
Fe2 C51 2.0516(16) . ?
Fe2 C54 2.0520(17) . ?
Fe2 C56 2.0563(17) . ?
Fe2 C55 2.0564(17) . ?
C1 C5 1.434(2) . ?
C1 C2 1.436(2) . ?
C2 C3 1.422(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.435(2) . ?
C6 C7 1.437(2) . ?
C7 C8 1.419(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.389(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.392(2) . ?
C17 C22 1.394(3) . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 C28 1.393(3) . ?
C24 C25 1.395(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.390(3) . ?
C29 C30 1.394(2) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C51 C55 1.429(2) . ?
C51 C52 1.434(2) . ?
C52 C53 1.421(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.418(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.421(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.430(2) . ?
C56 C57 1.435(2) . ?
C57 C58 1.422(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.417(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.423(2) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.391(2) . ?
C61 C62 1.394(2) . ?
C62 C63 1.392(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.378(3) . ?
C67 C68 1.388(3) . ?
C68 C69 1.392(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.374(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.395(2) . ?
C73 C74 1.395(3) . ?
C74 C75 1.390(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.386(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.396(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.393(3) . ?
C79 C84 1.394(2) . ?
C80 C81 1.388(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.379(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.386(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
Sb5 F3B 1.740(13) . ?
Sb5 F4B 1.825(13) . ?
Sb5 F1A 1.8527(15) . ?
Sb5 F4A 1.8554(15) . ?
Sb5 F5 1.8698(12) . ?
Sb5 F6 1.8715(12) . ?
Sb5 F2A 1.8774(13) . ?
Sb5 F3A 1.8924(16) . ?
Sb5 F2B 1.902(12) . ?
Sb5 F1B 1.974(10) . ?
F1A F2B 1.274(13) . ?
F1A F1B 1.565(11) . ?
F2A F3B 1.330(14) . ?
F2A F2B 1.626(14) . ?
F3A F3B 1.444(15) . ?
F3A F4B 1.572(15) . ?
F4A F4B 1.263(14) . ?
F4A F1B 1.517(11) . ?

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
Sb2 Au1 Sb4 111.399(7) . . ?
Sb2 Au1 Sb1 104.337(6) . . ?
Sb4 Au1 Sb1 108.176(7) . . ?
Sb2 Au1 Sb3 111.700(7) . . ?
Sb4 Au1 Sb3 103.046(7) . . ?
Sb1 Au1 Sb3 118.259(6) . . ?
C1 Sb1 C17 99.35(7) . . ?
C1 Sb1 C11 104.62(6) . . ?
C17 Sb1 C11 102.33(6) . . ?
C1 Sb1 Au1 111.79(5) . . ?
C17 Sb1 Au1 122.02(5) . . ?
C11 Sb1 Au1 114.45(5) . . ?
C6 Sb2 C29 101.68(6) . . ?
C6 Sb2 C23 100.65(7) . . ?
C29 Sb2 C23 102.45(6) . . ?
C6 Sb2 Au1 110.64(5) . . ?
C29 Sb2 Au1 119.18(5) . . ?
C23 Sb2 Au1 119.39(4) . . ?
C51 Sb3 C67 100.66(6) . . ?
C51 Sb3 C61 97.79(6) . . ?
C67 Sb3 C61 100.45(7) . . ?
C51 Sb3 Au1 113.34(5) . . ?
C67 Sb3 Au1 113.67(5) . . ?
C61 Sb3 Au1 126.92(4) . . ?
C56 Sb4 C79 96.54(7) . . ?
C56 Sb4 C73 101.86(6) . . ?
C79 Sb4 C73 104.29(7) . . ?
C56 Sb4 Au1 118.91(5) . . ?
C79 Sb4 Au1 113.11(5) . . ?
C73 Sb4 Au1 118.92(4) . . ?
C5 Fe1 C10 117.76(7) . . ?
C5 Fe1 C7 163.95(7) . . ?
C10 Fe1 C7 68.82(7) . . ?
C5 Fe1 C6 152.80(7) . . ?
C10 Fe1 C6 41.11(7) . . ?
C7 Fe1 C6 41.16(6) . . ?
C5 Fe1 C4 40.88(7) . . ?
C10 Fe1 C4 150.01(8) . . ?
C7 Fe1 C4 126.28(7) . . ?
C6 Fe1 C4 165.98(7) . . ?
C5 Fe1 C1 41.14(7) . . ?
C10 Fe1 C1 109.61(7) . . ?
C7 Fe1 C1 153.58(7) . . ?
C6 Fe1 C1 119.96(7) . . ?
C4 Fe1 C1 68.85(7) . . ?
C5 Fe1 C2 68.93(7) . . ?
C10 Fe1 C2 131.23(7) . . ?
C7 Fe1 C2 119.03(7) . . ?
C6 Fe1 C2 110.24(7) . . ?
C4 Fe1 C2 68.40(7) . . ?
C1 Fe1 C2 41.04(7) . . ?
C5 Fe1 C9 106.37(7) . . ?
C10 Fe1 C9 40.61(7) . . ?
C7 Fe1 C9 68.37(7) . . ?
C6 Fe1 C9 68.80(7) . . ?
C4 Fe1 C9 115.48(7) . . ?
C1 Fe1 C9 128.67(7) . . ?
C2 Fe1 C9 168.44(7) . . ?
C5 Fe1 C8 125.90(7) . . ?
C10 Fe1 C8 68.27(7) . . ?
C7 Fe1 C8 40.50(7) . . ?
C6 Fe1 C8 68.67(7) . . ?
C4 Fe1 C8 105.36(7) . . ?
C1 Fe1 C8 165.36(7) . . ?
C2 Fe1 C8 150.87(7) . . ?
C9 Fe1 C8 40.40(7) . . ?
C5 Fe1 C3 68.57(7) . . ?
C10 Fe1 C3 169.03(7) . . ?
C7 Fe1 C3 107.62(7) . . ?
C6 Fe1 C3 129.55(7) . . ?
C4 Fe1 C3 40.47(8) . . ?
C1 Fe1 C3 68.65(7) . . ?
C2 Fe1 C3 40.51(7) . . ?
C9 Fe1 C3 148.94(7) . . ?
C8 Fe1 C3 116.28(7) . . ?
C52 Fe2 C57 112.33(7) . . ?
C52 Fe2 C59 175.79(7) . . ?
C57 Fe2 C59 68.43(8) . . ?
C52 Fe2 C58 137.51(7) . . ?
C57 Fe2 C58 40.66(7) . . ?
C59 Fe2 C58 40.48(8) . . ?
C52 Fe2 C60 143.57(7) . . ?
C57 Fe2 C60 68.62(7) . . ?
C59 Fe2 C60 40.63(7) . . ?
C58 Fe2 C60 68.29(7) . . ?
C52 Fe2 C53 40.61(7) . . ?
C57 Fe2 C53 109.66(7) . . ?
C59 Fe2 C53 135.19(7) . . ?
C58 Fe2 C53 107.75(7) . . ?
C60 Fe2 C53 175.70(7) . . ?
C52 Fe2 C51 40.98(6) . . ?
C57 Fe2 C51 142.48(7) . . ?
C59 Fe2 C51 140.57(8) . . ?
C58 Fe2 C51 175.35(7) . . ?
C60 Fe2 C51 115.41(7) . . ?
C53 Fe2 C51 68.46(7) . . ?
C52 Fe2 C54 68.40(7) . . ?
C57 Fe2 C54 135.55(7) . . ?
C59 Fe2 C54 108.03(8) . . ?
C58 Fe2 C54 106.95(7) . . ?
C60 Fe2 C54 138.12(8) . . ?
C53 Fe2 C54 40.45(7) . . ?
C51 Fe2 C54 68.44(7) . . ?
C52 Fe2 C56 114.92(7) . . ?
C57 Fe2 C56 40.95(7) . . ?
C59 Fe2 C56 68.52(7) . . ?
C58 Fe2 C56 68.54(7) . . ?
C60 Fe2 C56 40.77(7) . . ?
C53 Fe2 C56 140.17(7) . . ?
C51 Fe2 C56 116.07(7) . . ?
C54 Fe2 C56 175.49(7) . . ?
C52 Fe2 C55 68.51(7) . . ?
C57 Fe2 C55 175.76(7) . . ?
C59 Fe2 C55 110.42(8) . . ?
C58 Fe2 C55 135.92(7) . . ?
C60 Fe2 C55 113.38(7) . . ?
C53 Fe2 C55 68.07(7) . . ?
C51 Fe2 C55 40.70(7) . . ?
C54 Fe2 C55 40.47(7) . . ?
C56 Fe2 C55 142.91(7) . . ?
C5 C1 C2 107.24(15) . . ?
C5 C1 Fe1 68.90(9) . . ?
C2 C1 Fe1 69.57(9) . . ?
C5 C1 Sb1 128.25(13) . . ?
C2 C1 Sb1 123.59(12) . . ?
Fe1 C1 Sb1 118.22(8) . . ?
C3 C2 C1 108.21(16) . . ?
C3 C2 Fe1 70.10(10) . . ?
C1 C2 Fe1 69.40(9) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 108.20(16) . . ?
C4 C3 Fe1 69.31(10) . . ?
C2 C3 Fe1 69.39(10) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 127.0 . . ?
C3 C4 C5 108.24(16) . . ?
C3 C4 Fe1 70.22(10) . . ?
C5 C4 Fe1 69.04(10) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.4 . . ?
C4 C5 C1 108.11(16) . . ?
C4 C5 Fe1 70.08(10) . . ?
C1 C5 Fe1 69.96(9) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 107.03(15) . . ?
C10 C6 Fe1 69.38(9) . . ?
C7 C6 Fe1 69.38(9) . . ?
C10 C6 Sb2 121.84(12) . . ?
C7 C6 Sb2 130.59(13) . . ?
Fe1 C6 Sb2 119.79(8) . . ?
C8 C7 C6 108.19(16) . . ?
C8 C7 Fe1 70.26(10) . . ?
C6 C7 Fe1 69.46(9) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 C9 108.36(15) . . ?
C7 C8 Fe1 69.24(10) . . ?
C9 C8 Fe1 69.66(10) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.9 . . ?
C8 C9 C10 108.15(16) . . ?
C8 C9 Fe1 69.94(10) . . ?
C10 C9 Fe1 69.30(9) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 108.27(15) . . ?
C9 C10 Fe1 70.09(10) . . ?
C6 C10 Fe1 69.51(9) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.1 . . ?
C16 C11 C12 119.27(16) . . ?
C16 C11 Sb1 117.01(13) . . ?
C12 C11 Sb1 123.61(13) . . ?
C11 C12 C13 119.72(18) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.60(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.08(18) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.38(18) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C11 120.93(17) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C18 C17 C22 119.49(16) . . ?
C18 C17 Sb1 119.40(13) . . ?
C22 C17 Sb1 121.10(13) . . ?
C17 C18 C19 120.32(18) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.93(19) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.31(19) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.16(19) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.79(18) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C28 119.75(16) . . ?
C24 C23 Sb2 118.71(13) . . ?
C28 C23 Sb2 121.45(13) . . ?
C23 C24 C25 119.94(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.78(19) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.60(18) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.63(19) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C34 C29 C30 119.41(17) . . ?
C34 C29 Sb2 118.90(13) . . ?
C30 C29 Sb2 121.67(13) . . ?
C31 C30 C29 120.00(18) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.01(19) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.60(19) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.5(2) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 120.52(19) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C55 C51 C52 107.49(15) . . ?
C55 C51 Fe2 69.83(9) . . ?
C52 C51 Fe2 69.24(9) . . ?
C55 C51 Sb3 127.33(13) . . ?
C52 C51 Sb3 125.04(12) . . ?
Fe2 C51 Sb3 129.45(8) . . ?
C53 C52 C51 107.86(15) . . ?
C53 C52 Fe2 69.96(10) . . ?
C51 C52 Fe2 69.78(9) . . ?
C53 C52 H52 126.1 . . ?
C51 C52 H52 126.1 . . ?
Fe2 C52 H52 125.8 . . ?
C54 C53 C52 108.34(15) . . ?
C54 C53 Fe2 69.80(10) . . ?
C52 C53 Fe2 69.43(10) . . ?
C54 C53 H53 125.8 . . ?
C52 C53 H53 125.8 . . ?
Fe2 C53 H53 126.5 . . ?
C53 C54 C55 108.15(15) . . ?
C53 C54 Fe2 69.76(10) . . ?
C55 C54 Fe2 69.93(10) . . ?
C53 C54 H54 125.9 . . ?
C55 C54 H54 125.9 . . ?
Fe2 C54 H54 126.0 . . ?
C54 C55 C51 108.15(16) . . ?
C54 C55 Fe2 69.60(10) . . ?
C51 C55 Fe2 69.47(9) . . ?
C54 C55 H55 125.9 . . ?
C51 C55 H55 125.9 . . ?
Fe2 C55 H55 126.6 . . ?
C60 C56 C57 107.33(15) . . ?
C60 C56 Fe2 69.39(10) . . ?
C57 C56 Fe2 69.08(9) . . ?
C60 C56 Sb4 127.68(12) . . ?
C57 C56 Sb4 124.84(13) . . ?
Fe2 C56 Sb4 123.33(8) . . ?
C58 C57 C56 108.03(16) . . ?
C58 C57 Fe2 69.84(10) . . ?
C56 C57 Fe2 69.97(9) . . ?
C58 C57 H57 126.0 . . ?
C56 C57 H57 126.0 . . ?
Fe2 C57 H57 125.8 . . ?
C59 C58 C57 108.26(16) . . ?
C59 C58 Fe2 69.72(10) . . ?
C57 C58 Fe2 69.50(10) . . ?
C59 C58 H58 125.9 . . ?
C57 C58 H58 125.9 . . ?
Fe2 C58 H58 126.5 . . ?
C58 C59 C60 108.22(16) . . ?
C58 C59 Fe2 69.80(10) . . ?
C60 C59 Fe2 69.77(10) . . ?
C58 C59 H59 125.9 . . ?
C60 C59 H59 125.9 . . ?
Fe2 C59 H59 126.1 . . ?
C59 C60 C56 108.15(16) . . ?
C59 C60 Fe2 69.60(10) . . ?
C56 C60 Fe2 69.84(10) . . ?
C59 C60 H60 125.9 . . ?
C56 C60 H60 125.9 . . ?
Fe2 C60 H60 126.2 . . ?
C66 C61 C62 119.52(16) . . ?
C66 C61 Sb3 120.13(12) . . ?
C62 C61 Sb3 120.34(13) . . ?
C63 C62 C61 120.23(18) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 119.71(18) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.69(17) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 119.71(18) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 120.11(17) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C72 C67 C68 119.04(18) . . ?
C72 C67 Sb3 122.67(14) . . ?
C68 C67 Sb3 118.23(14) . . ?
C67 C68 C69 120.7(2) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C70 C69 C68 119.6(2) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C71 C70 C69 120.0(2) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.6(2) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C67 C72 C71 120.1(2) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C78 C73 C74 119.59(16) . . ?
C78 C73 Sb4 122.63(13) . . ?
C74 C73 Sb4 117.63(13) . . ?
C75 C74 C73 120.11(18) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C76 C75 C74 120.12(18) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C77 C76 C75 120.09(17) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 120.34(18) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 119.75(17) . . ?
C73 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C80 C79 C84 119.52(17) . . ?
C80 C79 Sb4 116.81(13) . . ?
C84 C79 Sb4 123.55(13) . . ?
C81 C80 C79 120.43(18) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C82 C81 C80 119.7(2) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C83 120.29(19) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C82 C83 C84 120.3(2) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C83 C84 C79 119.65(19) . . ?
C83 C84 H84 120.2 . . ?
C79 C84 H84 120.2 . . ?
F3B Sb5 F4B 94.5(7) . . ?
F3B Sb5 F1A 130.8(5) . . ?
F4B Sb5 F1A 132.3(5) . . ?
F3B Sb5 F4A 134.6(5) . . ?
F4B Sb5 F4A 40.1(5) . . ?
F1A Sb5 F4A 93.03(10) . . ?
F3B Sb5 F5 98.7(4) . . ?
F4B Sb5 F5 95.8(4) . . ?
F1A Sb5 F5 91.71(7) . . ?
F4A Sb5 F5 89.96(6) . . ?
F3B Sb5 F6 81.6(4) . . ?
F4B Sb5 F6 83.9(4) . . ?
F1A Sb5 F6 88.39(7) . . ?
F4A Sb5 F6 89.65(6) . . ?
F5 Sb5 F6 179.59(6) . . ?
F3B Sb5 F2A 42.9(5) . . ?
F4B Sb5 F2A 137.3(5) . . ?
F1A Sb5 F2A 89.74(8) . . ?
F4A Sb5 F2A 177.10(9) . . ?
F5 Sb5 F2A 89.11(6) . . ?
F6 Sb5 F2A 91.29(6) . . ?
F3B Sb5 F3A 46.6(5) . . ?
F4B Sb5 F3A 50.0(5) . . ?
F1A Sb5 F3A 177.37(8) . . ?
F4A Sb5 F3A 89.41(9) . . ?
F5 Sb5 F3A 89.27(7) . . ?
F6 Sb5 F3A 90.65(7) . . ?
F2A Sb5 F3A 87.83(8) . . ?
F3B Sb5 F2B 93.7(6) . . ?
F4B Sb5 F2B 171.7(6) . . ?
F1A Sb5 F2B 39.6(4) . . ?
F4A Sb5 F2B 131.6(4) . . ?
F5 Sb5 F2B 83.8(4) . . ?
F6 Sb5 F2B 96.5(4) . . ?
F2A Sb5 F2B 51.0(4) . . ?
F3A Sb5 F2B 138.2(4) . . ?
F3B Sb5 F1B 178.9(6) . . ?
F4B Sb5 F1B 86.6(6) . . ?
F1A Sb5 F1B 48.1(3) . . ?
F4A Sb5 F1B 46.5(3) . . ?
F5 Sb5 F1B 81.1(3) . . ?
F6 Sb5 F1B 98.6(3) . . ?
F2A Sb5 F1B 135.9(3) . . ?
F3A Sb5 F1B 134.4(3) . . ?
F2B Sb5 F1B 85.2(5) . . ?
F2B F1A F1B 134.8(7) . . ?
F2B F1A Sb5 72.3(6) . . ?
F1B F1A Sb5 70.0(4) . . ?
F3B F2A F2B 127.9(7) . . ?
F3B F2A Sb5 63.0(6) . . ?
F2B F2A Sb5 65.3(4) . . ?
F3B F3A F4B 120.5(7) . . ?
F3B F3A Sb5 61.1(5) . . ?
F4B F3A Sb5 62.8(5) . . ?
F4B F4A F1B 139.4(7) . . ?
F4B F4A Sb5 68.7(6) . . ?
F1B F4A Sb5 70.8(4) . . ?
F4A F1B F1A 121.6(6) . . ?
F4A F1B Sb5 62.6(4) . . ?
F1A F1B Sb5 61.9(4) . . ?
F1A F2B F2A 129.9(9) . . ?
F1A F2B Sb5 68.1(5) . . ?
F2A F2B Sb5 63.7(4) . . ?
F2A F3B F3A 140.9(10) . . ?
F2A F3B Sb5 74.1(6) . . ?
F3A F3B Sb5 72.2(6) . . ?
F4A F4B F3A 136.6(10) . . ?
F4A F4B Sb5 71.2(6) . . ?
F3A F4B Sb5 67.2(5) . . ?

_refine_diff_density_max         0.951
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_js298
_database_code_depnum_ccdc_archive 'CCDC 2219074'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_js298               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.07 Report
RESPONSE: Residual electron density in vicinity of the heavy atoms (Sb).
;
# Added during the CSD deposition process: Friday 11 November 2022 09:56 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Fe Sb2'
_chemical_formula_sum            'C34 H28 Fe Sb2'
_chemical_formula_weight         735.91

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.1459(4)
_cell_length_b                   13.0300(4)
_cell_length_c                   15.2921(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.5760(10)
_cell_angle_gamma                90
_cell_volume                     2818.51(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.146

_exptl_absorpt_coefficient_mu    2.432
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.73

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_reflns_number            32862
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6495
_reflns_number_gt                5514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       'Bruker Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc.)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+3.1464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6495
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Sb1 Sb 0.75528(2) 0.46289(2) 0.24287(2) 0.02708(6) Uani 1 1 d . . . . .
Sb2 Sb 0.44505(2) 0.41072(2) 0.38591(2) 0.03002(6) Uani 1 1 d . . . . .
Fe Fe 0.52582(3) 0.37681(3) 0.15702(3) 0.02534(9) Uani 1 1 d . . . . .
C1 C 0.66836(18) 0.3564(2) 0.17520(19) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.64406(19) 0.3519(2) 0.0844(2) 0.0317(6) Uani 1 1 d . . . . .
H2 H 0.6675 0.3957 0.0400 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5780(2) 0.2695(3) 0.0722(2) 0.0385(7) Uani 1 1 d . . . . .
H3 H 0.5505 0.2487 0.0181 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5610(2) 0.2248(2) 0.1545(3) 0.0396(8) Uani 1 1 d . . . . .
H4 H 0.5194 0.1691 0.1655 0.048 Uiso 1 1 calc R U . . .
C5 C 0.61636(19) 0.2771(2) 0.2181(2) 0.0316(6) Uani 1 1 d . . . . .
H5 H 0.6186 0.2621 0.2789 0.038 Uiso 1 1 calc R U . . .
C6 C 0.43802(19) 0.4388(2) 0.24920(19) 0.0273(6) Uani 1 1 d . . . . .
C7 C 0.49036(19) 0.5174(2) 0.2055(2) 0.0294(6) Uani 1 1 d . . . . .
H7 H 0.5321 0.5649 0.2329 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4697(2) 0.5128(2) 0.1148(2) 0.0329(6) Uani 1 1 d . . . . .
H8 H 0.4950 0.5564 0.0711 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4043(2) 0.4314(3) 0.1008(2) 0.0336(7) Uani 1 1 d . . . . .
H9 H 0.3783 0.4110 0.0459 0.040 Uiso 1 1 calc R U . . .
C10 C 0.38451(19) 0.3859(2) 0.1831(2) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.3429 0.3299 0.1926 0.036 Uiso 1 1 calc R U . . .
C11 C 0.88577(19) 0.3826(2) 0.2178(2) 0.0292(6) Uani 1 1 d . . . . .
C12 C 0.9620(2) 0.3980(3) 0.2745(2) 0.0400(7) Uani 1 1 d . . . . .
H12 H 0.9568 0.4466 0.3205 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0453(2) 0.3436(3) 0.2650(3) 0.0468(9) Uani 1 1 d . . . . .
H13 H 1.0967 0.3550 0.3042 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0536(2) 0.2733(3) 0.1988(3) 0.0470(9) Uani 1 1 d . . . . .
H14 H 1.1106 0.2354 0.1927 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9793(2) 0.2573(3) 0.1410(3) 0.0452(8) Uani 1 1 d . . . . .
H15 H 0.9854 0.2092 0.0947 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8957(2) 0.3119(3) 0.1509(2) 0.0382(7) Uani 1 1 d . . . . .
H16 H 0.8447 0.3005 0.1113 0.046 Uiso 1 1 calc R U . . .
C17 C 0.76256(19) 0.5747(2) 0.1399(2) 0.0289(6) Uani 1 1 d . . . . .
C18 C 0.8220(2) 0.5661(2) 0.0690(2) 0.0347(7) Uani 1 1 d . . . . .
H18 H 0.8591 0.5060 0.0618 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8277(2) 0.6452(3) 0.0082(2) 0.0421(8) Uani 1 1 d . . . . .
H19 H 0.8689 0.6389 -0.0402 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7739(2) 0.7324(3) 0.0176(2) 0.0425(8) Uani 1 1 d . . . . .
H20 H 0.7790 0.7869 -0.0233 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7125(2) 0.7404(3) 0.0868(2) 0.0416(8) Uani 1 1 d . . . . .
H21 H 0.6735 0.7993 0.0923 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7076(2) 0.6633(2) 0.1478(2) 0.0367(7) Uani 1 1 d . . . . .
H22 H 0.6664 0.6703 0.1961 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3094(2) 0.4780(2) 0.41352(19) 0.0310(6) Uani 1 1 d . . . . .
C24 C 0.2616(2) 0.5365(2) 0.3517(2) 0.0331(6) Uani 1 1 d . . . . .
H24 H 0.2912 0.5523 0.2978 0.040 Uiso 1 1 calc R U . . .
C25 C 0.1710(2) 0.5723(3) 0.3676(2) 0.0396(7) Uani 1 1 d . . . . .
H25 H 0.1393 0.6131 0.3250 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1267(2) 0.5486(3) 0.4455(2) 0.0383(7) Uani 1 1 d . . . . .
H26 H 0.0643 0.5722 0.4561 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1735(2) 0.4907(3) 0.5070(2) 0.0417(8) Uani 1 1 d . . . . .
H27 H 0.1432 0.4736 0.5602 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2649(2) 0.4569(3) 0.4919(2) 0.0406(8) Uani 1 1 d . . . . .
H28 H 0.2974 0.4188 0.5358 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3882(2) 0.2584(2) 0.37840(19) 0.0300(6) Uani 1 1 d . . . . .
C30 C 0.2919(2) 0.2389(3) 0.3680(2) 0.0357(7) Uani 1 1 d . . . . .
H30 H 0.2487 0.2946 0.3650 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2583(2) 0.1392(3) 0.3621(2) 0.0382(7) Uani 1 1 d . . . . .
H31 H 0.1924 0.1268 0.3557 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3208(2) 0.0585(3) 0.3654(2) 0.0413(8) Uani 1 1 d . . . . .
H32 H 0.2979 -0.0098 0.3605 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4160(2) 0.0760(3) 0.3759(2) 0.0424(8) Uani 1 1 d . . . . .
H33 H 0.4587 0.0198 0.3781 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4498(2) 0.1754(3) 0.3831(2) 0.0352(7) Uani 1 1 d . . . . .
H34 H 0.5156 0.1869 0.3913 0.042 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
Sb1 C1 2.117(3) . ?
Sb1 C17 2.148(3) . ?
Sb1 C11 2.159(3) . ?
Sb2 C6 2.124(3) . ?
Sb2 C29 2.144(3) . ?
Sb2 C23 2.155(3) . ?
Fe C7 2.041(3) . ?
Fe C4 2.043(3) . ?
Fe C9 2.043(3) . ?
Fe C2 2.043(3) . ?
Fe C5 2.043(3) . ?
Fe C8 2.044(3) . ?
Fe C10 2.046(3) . ?
Fe C3 2.050(3) . ?
Fe C1 2.050(3) . ?
Fe C6 2.054(3) . ?
C1 C2 1.428(4) . ?
C1 C5 1.431(4) . ?
C2 C3 1.434(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(4) . ?
C6 C10 1.434(4) . ?
C7 C8 1.415(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.384(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 C22 1.398(4) . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.386(4) . ?
C23 C28 1.387(4) . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.391(4) . ?
C29 C30 1.393(4) . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sb1 C17 96.79(11) . . ?
C1 Sb1 C11 95.10(11) . . ?
C17 Sb1 C11 98.68(11) . . ?
C6 Sb2 C29 95.32(11) . . ?
C6 Sb2 C23 95.16(11) . . ?
C29 Sb2 C23 93.03(11) . . ?
C7 Fe C4 159.73(14) . . ?
C7 Fe C9 68.38(12) . . ?
C4 Fe C9 122.26(13) . . ?
C7 Fe C2 123.08(12) . . ?
C4 Fe C2 68.58(13) . . ?
C9 Fe C2 121.11(12) . . ?
C7 Fe C5 124.05(13) . . ?
C4 Fe C5 40.58(13) . . ?
C9 Fe C5 159.20(12) . . ?
C2 Fe C5 68.56(12) . . ?
C7 Fe C8 40.54(12) . . ?
C4 Fe C8 158.25(14) . . ?
C9 Fe C8 40.75(12) . . ?
C2 Fe C8 106.50(12) . . ?
C5 Fe C8 159.26(12) . . ?
C7 Fe C10 68.49(12) . . ?
C4 Fe C10 107.35(12) . . ?
C9 Fe C10 40.70(12) . . ?
C2 Fe C10 157.22(12) . . ?
C5 Fe C10 123.84(12) . . ?
C8 Fe C10 68.53(12) . . ?
C7 Fe C3 158.98(13) . . ?
C4 Fe C3 40.32(14) . . ?
C9 Fe C3 106.13(13) . . ?
C2 Fe C3 41.01(12) . . ?
C5 Fe C3 68.15(14) . . ?
C8 Fe C3 122.20(14) . . ?
C10 Fe C3 121.43(12) . . ?
C7 Fe C1 108.20(12) . . ?
C4 Fe C1 68.73(12) . . ?
C9 Fe C1 157.66(12) . . ?
C2 Fe C1 40.85(12) . . ?
C5 Fe C1 40.93(11) . . ?
C8 Fe C1 122.27(12) . . ?
C10 Fe C1 160.53(12) . . ?
C3 Fe C1 68.73(12) . . ?
C7 Fe C6 40.99(11) . . ?
C4 Fe C6 122.90(13) . . ?
C9 Fe C6 68.89(12) . . ?
C2 Fe C6 160.02(12) . . ?
C5 Fe C6 108.47(12) . . ?
C8 Fe C6 68.90(12) . . ?
C10 Fe C6 40.94(11) . . ?
C3 Fe C6 157.95(12) . . ?
C1 Fe C6 123.97(11) . . ?
C2 C1 C5 107.2(3) . . ?
C2 C1 Fe 69.31(15) . . ?
C5 C1 Fe 69.29(16) . . ?
C2 C1 Sb1 129.4(2) . . ?
C5 C1 Sb1 123.2(2) . . ?
Fe C1 Sb1 123.15(14) . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 Fe 69.84(16) . . ?
C3 C2 Fe 69.75(17) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Fe C2 H2 125.9 . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe 69.56(18) . . ?
C2 C3 Fe 69.24(17) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 126.8 . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 Fe 70.12(18) . . ?
C5 C4 Fe 69.74(17) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 125.9 . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 Fe 69.67(18) . . ?
C1 C5 Fe 69.78(16) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 126.3 . . ?
C7 C6 C10 106.6(3) . . ?
C7 C6 Fe 69.03(16) . . ?
C10 C6 Fe 69.23(16) . . ?
C7 C6 Sb2 124.3(2) . . ?
C10 C6 Sb2 129.1(2) . . ?
Fe C6 Sb2 125.84(13) . . ?
C8 C7 C6 108.9(3) . . ?
C8 C7 Fe 69.84(17) . . ?
C6 C7 Fe 69.97(16) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe C7 H7 126.2 . . ?
C7 C8 C9 107.9(3) . . ?
C7 C8 Fe 69.62(17) . . ?
C9 C8 Fe 69.59(17) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe C8 H8 126.3 . . ?
C10 C9 C8 108.1(3) . . ?
C10 C9 Fe 69.75(16) . . ?
C8 C9 Fe 69.66(17) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe C9 H9 126.2 . . ?
C9 C10 C6 108.5(3) . . ?
C9 C10 Fe 69.54(16) . . ?
C6 C10 Fe 69.82(15) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.4 . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 Sb1 123.2(2) . . ?
C12 C11 Sb1 118.5(2) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 121.0(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 118.5(3) . . ?
C18 C17 Sb1 123.7(2) . . ?
C22 C17 Sb1 117.8(2) . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C24 C23 C28 118.4(3) . . ?
C24 C23 Sb2 121.3(2) . . ?
C28 C23 Sb2 120.1(2) . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.8(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C34 C29 C30 118.4(3) . . ?
C34 C29 Sb2 118.9(2) . . ?
C30 C29 Sb2 122.8(2) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?

_refine_diff_density_max         1.719
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_js621
_database_code_depnum_ccdc_archive 'CCDC 2219072'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Au2 Cl2 Fe Sb2, 2(C H Cl3)'
_chemical_formula_sum            'C36 H30 Au2 Cl8 Fe Sb2'
_chemical_formula_weight         1439.48

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'
Au Au -2.0133 8.8022 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.7197(10)
_cell_length_b                   12.1154(9)
_cell_length_c                   26.462(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.133(3)
_cell_angle_gamma                90
_cell_volume                     4037.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9518
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    9.471
_shelx_estimated_absorpt_T_min   0.230
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            83700
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.852
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9265
_reflns_number_gt                9077
_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       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0099P)²+6.2240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9265
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0150
_refine_ls_wR_factor_ref         0.0351
_refine_ls_wR_factor_gt          0.0348
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_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
Au1 Au 0.49481(2) 0.49458(2) 0.22878(2) 0.01757(3) Uani 1 1 d . . . . .
Au2 Au 0.48789(2) 0.26120(2) 0.26465(2) 0.01851(3) Uani 1 1 d . . . . .
Sb1 Sb 0.37230(2) 0.48128(2) 0.14679(2) 0.01672(3) Uani 1 1 d . . . . .
Sb2 Sb 0.31056(2) 0.26211(2) 0.29431(2) 0.01716(3) Uani 1 1 d . . . . .
Fe Fe 0.12358(3) 0.37381(3) 0.18716(2) 0.01649(7) Uani 1 1 d . . . . .
Cl1 Cl 0.60016(5) 0.52047(5) 0.30655(2) 0.02161(11) Uani 1 1 d . . . . .
Cl2 Cl 0.65629(5) 0.24339(5) 0.24230(3) 0.02515(12) Uani 1 1 d . . . . .
C1 C 0.21484(19) 0.49465(18) 0.16124(9) 0.0186(5) Uani 1 1 d . . . . .
C2 C 0.1898(2) 0.52282(18) 0.21066(10) 0.0211(5) Uani 1 1 d . . . . .
H2 H 0.239552 0.535635 0.240394 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0776(2) 0.52825(19) 0.20743(11) 0.0273(6) Uani 1 1 d . . . . .
H3 H 0.039255 0.545678 0.234693 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0326(2) 0.5034(2) 0.15683(12) 0.0270(6) Uani 1 1 d . . . . .
H4 H -0.041175 0.501088 0.144289 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1168(2) 0.4822(2) 0.12774(10) 0.0225(5) Uani 1 1 d . . . . .
H5 H 0.109123 0.463339 0.092570 0.027 Uiso 1 1 calc R U . . .
C6 C 0.18379(19) 0.24910(18) 0.23496(9) 0.0175(4) Uani 1 1 d . . . . .
C7 C 0.0726(2) 0.26374(18) 0.23744(10) 0.0212(5) Uani 1 1 d . . . . .
H7 H 0.041770 0.281298 0.267097 0.025 Uiso 1 1 calc R U . . .
C8 C 0.0172(2) 0.24729(19) 0.18764(11) 0.0262(6) Uani 1 1 d . . . . .
H8 H -0.057544 0.252222 0.178156 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0922(2) 0.2222(2) 0.15434(10) 0.0256(5) Uani 1 1 d . . . . .
H9 H 0.076083 0.207408 0.118831 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1952(2) 0.22300(19) 0.18308(9) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.260059 0.208832 0.170305 0.025 Uiso 1 1 calc R U . . .
C11 C 0.38993(19) 0.6122(2) 0.09515(9) 0.0194(5) Uani 1 1 d . . . . .
C12 C 0.3764(2) 0.7202(2) 0.11134(10) 0.0256(5) Uani 1 1 d . . . . .
H12 H 0.354092 0.733362 0.143586 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3954(2) 0.8083(2) 0.08046(12) 0.0321(6) Uani 1 1 d . . . . .
H13 H 0.386787 0.881777 0.091686 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4269(2) 0.7891(2) 0.03314(11) 0.0320(6) Uani 1 1 d . . . . .
H14 H 0.439026 0.849458 0.011780 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4408(2) 0.6819(2) 0.01701(11) 0.0307(6) Uani 1 1 d . . . . .
H15 H 0.462789 0.668806 -0.015309 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4226(2) 0.5935(2) 0.04814(10) 0.0254(5) Uani 1 1 d . . . . .
H16 H 0.432587 0.520105 0.037124 0.030 Uiso 1 1 calc R U . . .
C17 C 0.37347(19) 0.3397(2) 0.09997(9) 0.0194(5) Uani 1 1 d . . . . .
C18 C 0.2991(2) 0.3287(2) 0.05636(10) 0.0252(5) Uani 1 1 d . . . . .
H18 H 0.250799 0.387019 0.046223 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2953(2) 0.2324(2) 0.02759(11) 0.0312(6) Uani 1 1 d . . . . .
H19 H 0.244250 0.224820 -0.002086 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3657(2) 0.1478(2) 0.04216(11) 0.0295(6) Uani 1 1 d . . . . .
H20 H 0.363103 0.082111 0.022437 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4399(2) 0.1582(2) 0.08520(11) 0.0294(6) Uani 1 1 d . . . . .
H21 H 0.487873 0.099526 0.095173 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4447(2) 0.2545(2) 0.11406(10) 0.0248(5) Uani 1 1 d . . . . .
H22 H 0.496592 0.261927 0.143414 0.030 Uiso 1 1 calc R U . . .
C23 C 0.29128(19) 0.12286(19) 0.34091(9) 0.0196(5) Uani 1 1 d . . . . .
C24 C 0.2702(2) 0.0210(2) 0.31783(10) 0.0248(5) Uani 1 1 d . . . . .
H24 H 0.258278 0.015586 0.281654 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2665(2) -0.0734(2) 0.34754(12) 0.0305(6) Uani 1 1 d . . . . .
H25 H 0.251765 -0.143080 0.331688 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2843(2) -0.0654(2) 0.39996(12) 0.0348(7) Uani 1 1 d . . . . .
H26 H 0.282740 -0.129876 0.420290 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3043(3) 0.0356(3) 0.42288(12) 0.0413(8) Uani 1 1 d . . . . .
H27 H 0.315018 0.040754 0.459071 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3089(3) 0.1300(2) 0.39378(11) 0.0327(6) Uani 1 1 d . . . . .
H28 H 0.324144 0.199329 0.409937 0.039 Uiso 1 1 calc R U . . .
C29 C 0.26533(19) 0.3918(2) 0.34065(9) 0.0199(5) Uani 1 1 d . . . . .
C30 C 0.1812(2) 0.3766(2) 0.36818(11) 0.0276(6) Uani 1 1 d . . . . .
H30 H 0.145501 0.307574 0.367059 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1494(2) 0.4621(3) 0.39723(12) 0.0352(7) Uani 1 1 d . . . . .
H31 H 0.092629 0.451407 0.416496 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2004(2) 0.5636(2) 0.39825(12) 0.0341(6) Uani 1 1 d . . . . .
H32 H 0.178081 0.622434 0.417921 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2836(2) 0.5789(2) 0.37071(12) 0.0329(6) Uani 1 1 d . . . . .
H33 H 0.318023 0.648573 0.371338 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3171(2) 0.4936(2) 0.34217(11) 0.0263(5) Uani 1 1 d . . . . .
H34 H 0.375172 0.504143 0.323703 0.032 Uiso 1 1 calc R U . . .
C1S C 0.1643(2) 0.8931(2) 0.16010(10) 0.0226(5) Uani 1 1 d . . . . .
H1S H 0.239647 0.886274 0.176678 0.027 Uiso 1 1 calc R U . . .
Cl1S Cl 0.09205(6) 0.96271(5) 0.20174(3) 0.03222(14) Uani 1 1 d . . . . .
Cl2S Cl 0.16183(6) 0.96615(5) 0.10221(3) 0.02871(13) Uani 1 1 d . . . . .
Cl3S Cl 0.11107(6) 0.75972(5) 0.14861(3) 0.03141(14) Uani 1 1 d . . . . .
C2S C 0.0476(2) -0.2296(2) 0.51712(12) 0.0346(6) Uani 1 1 d . . . . .
H2S H 0.100361 -0.249385 0.547476 0.041 Uiso 1 1 calc R U . . .
Cl4S Cl -0.05386(7) -0.15117(7) 0.53790(4) 0.0481(2) Uani 1 1 d . . . . .
Cl5S Cl -0.00292(7) -0.35187(6) 0.48747(3) 0.03803(16) Uani 1 1 d . . . . .
Cl6S Cl 0.11280(10) -0.15294(9) 0.47463(5) 0.0731(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
Au1 Cl1 2.3127(6) . ?
Au1 Sb1 2.4910(2) . ?
Au1 Au2 2.9878(2) . ?
Au1 Au2 3.2407(3) 2_655 ?
Au2 Cl2 2.3115(6) . ?
Au2 Sb2 2.4908(2) . ?
Sb1 C1 2.098(2) . ?
Sb1 C17 2.117(2) . ?
Sb1 C11 2.126(2) . ?
Sb2 C6 2.092(2) . ?
Sb2 C29 2.123(2) . ?
Sb2 C23 2.124(2) . ?
Fe C5 2.041(2) . ?
Fe C4 2.046(2) . ?
Fe C8 2.046(2) . ?
Fe C1 2.046(2) . ?
Fe C9 2.047(2) . ?
Fe C6 2.048(2) . ?
Fe C2 2.051(2) . ?
Fe C10 2.051(2) . ?
Fe C7 2.052(2) . ?
Fe C3 2.054(2) . ?
C1 C2 1.430(3) . ?
C1 C5 1.433(4) . ?
C2 C3 1.420(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.436(3) . ?
C6 C10 1.436(3) . ?
C7 C8 1.418(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.385(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(3) . ?
C17 C18 1.392(4) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 C28 1.388(4) . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.390(4) . ?
C29 C34 1.395(3) . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C1S Cl1S 1.748(3) . ?
C1S Cl3S 1.762(2) . ?
C1S Cl2S 1.765(3) . ?
C1S H1S 1.0000 . ?
C2S Cl4S 1.753(3) . ?
C2S Cl6S 1.754(3) . ?
C2S Cl5S 1.756(3) . ?
C2S H2S 1.0000 . ?

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
Cl1 Au1 Sb1 174.952(15) . . ?
Cl1 Au1 Au2 83.398(15) . . ?
Sb1 Au1 Au2 99.938(6) . . ?
Cl1 Au1 Au2 77.920(15) . 2_655 ?
Sb1 Au1 Au2 98.080(5) . 2_655 ?
Au2 Au1 Au2 158.603(4) . 2_655 ?
Cl2 Au2 Sb2 173.849(16) . . ?
Cl2 Au2 Au1 86.390(15) . . ?
Sb2 Au2 Au1 99.477(5) . . ?
Cl2 Au2 Au1 82.084(15) . 2_645 ?
Sb2 Au2 Au1 92.587(5) . 2_645 ?
Au1 Au2 Au1 162.837(4) . 2_645 ?
C1 Sb1 C17 104.79(9) . . ?
C1 Sb1 C11 104.47(9) . . ?
C17 Sb1 C11 102.60(9) . . ?
C1 Sb1 Au1 109.39(7) . . ?
C17 Sb1 Au1 120.45(7) . . ?
C11 Sb1 Au1 113.68(7) . . ?
C6 Sb2 C29 104.26(9) . . ?
C6 Sb2 C23 103.65(9) . . ?
C29 Sb2 C23 100.94(9) . . ?
C6 Sb2 Au2 113.54(7) . . ?
C29 Sb2 Au2 121.12(7) . . ?
C23 Sb2 Au2 111.32(6) . . ?
C5 Fe C4 40.89(10) . . ?
C5 Fe C8 122.06(11) . . ?
C4 Fe C8 103.84(11) . . ?
C5 Fe C1 41.03(10) . . ?
C4 Fe C1 68.65(10) . . ?
C8 Fe C1 160.95(11) . . ?
C5 Fe C9 105.43(11) . . ?
C4 Fe C9 117.15(11) . . ?
C8 Fe C9 40.61(11) . . ?
C1 Fe C9 125.85(11) . . ?
C5 Fe C6 157.19(10) . . ?
C4 Fe C6 161.74(11) . . ?
C8 Fe C6 68.49(10) . . ?
C1 Fe C6 123.68(10) . . ?
C9 Fe C6 68.51(10) . . ?
C5 Fe C2 68.78(10) . . ?
C4 Fe C2 68.23(11) . . ?
C8 Fe C2 154.32(11) . . ?
C1 Fe C2 40.86(10) . . ?
C9 Fe C2 164.92(11) . . ?
C6 Fe C2 111.12(10) . . ?
C5 Fe C10 120.22(10) . . ?
C4 Fe C10 153.33(11) . . ?
C8 Fe C10 68.43(10) . . ?
C1 Fe C10 110.01(10) . . ?
C9 Fe C10 40.53(10) . . ?
C6 Fe C10 41.01(9) . . ?
C2 Fe C10 129.29(11) . . ?
C5 Fe C7 159.15(10) . . ?
C4 Fe C7 122.67(10) . . ?
C8 Fe C7 40.48(11) . . ?
C1 Fe C7 158.18(10) . . ?
C9 Fe C7 68.38(11) . . ?
C6 Fe C7 40.99(9) . . ?
C2 Fe C7 121.95(10) . . ?
C10 Fe C7 68.83(10) . . ?
C5 Fe C3 68.43(11) . . ?
C4 Fe C3 40.30(12) . . ?
C8 Fe C3 117.89(11) . . ?
C1 Fe C3 68.39(10) . . ?
C9 Fe C3 151.95(12) . . ?
C6 Fe C3 127.31(11) . . ?
C2 Fe C3 40.46(10) . . ?
C10 Fe C3 165.94(11) . . ?
C7 Fe C3 107.15(10) . . ?
C2 C1 C5 107.7(2) . . ?
C2 C1 Fe 69.76(13) . . ?
C5 C1 Fe 69.30(13) . . ?
C2 C1 Sb1 121.79(18) . . ?
C5 C1 Sb1 130.50(19) . . ?
Fe C1 Sb1 127.40(11) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 Fe 69.88(14) . . ?
C1 C2 Fe 69.38(13) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.3 . . ?
C4 C3 C2 108.5(2) . . ?
C4 C3 Fe 69.53(14) . . ?
C2 C3 Fe 69.66(14) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.6 . . ?
C3 C4 C5 108.4(2) . . ?
C3 C4 Fe 70.17(15) . . ?
C5 C4 Fe 69.38(14) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.2 . . ?
C4 C5 C1 107.6(2) . . ?
C4 C5 Fe 69.73(14) . . ?
C1 C5 Fe 69.67(14) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.0 . . ?
C7 C6 C10 107.7(2) . . ?
C7 C6 Fe 69.66(13) . . ?
C10 C6 Fe 69.61(13) . . ?
C7 C6 Sb2 128.03(18) . . ?
C10 C6 Sb2 124.24(18) . . ?
Fe C6 Sb2 126.10(11) . . ?
C8 C7 C6 107.7(2) . . ?
C8 C7 Fe 69.52(14) . . ?
C6 C7 Fe 69.35(13) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe C7 H7 126.5 . . ?
C7 C8 C9 108.5(2) . . ?
C7 C8 Fe 70.00(14) . . ?
C9 C8 Fe 69.73(15) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 126.1 . . ?
C10 C9 C8 108.5(2) . . ?
C10 C9 Fe 69.91(14) . . ?
C8 C9 Fe 69.67(14) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 126.2 . . ?
C9 C10 C6 107.6(2) . . ?
C9 C10 Fe 69.56(14) . . ?
C6 C10 Fe 69.37(13) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 126.5 . . ?
C16 C11 C12 119.7(2) . . ?
C16 C11 Sb1 121.87(18) . . ?
C12 C11 Sb1 118.26(18) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 119.5(2) . . ?
C22 C17 Sb1 120.23(19) . . ?
C18 C17 Sb1 120.21(18) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.0(3) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C28 119.6(2) . . ?
C24 C23 Sb2 118.83(18) . . ?
C28 C23 Sb2 121.35(19) . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 119.7(3) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C30 C29 C34 119.9(2) . . ?
C30 C29 Sb2 119.75(19) . . ?
C34 C29 Sb2 120.35(18) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 119.7(2) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
Cl1S C1S Cl3S 109.15(14) . . ?
Cl1S C1S Cl2S 111.06(14) . . ?
Cl3S C1S Cl2S 110.53(14) . . ?
Cl1S C1S H1S 108.7 . . ?
Cl3S C1S H1S 108.7 . . ?
Cl2S C1S H1S 108.7 . . ?
Cl4S C2S Cl6S 110.49(17) . . ?
Cl4S C2S Cl5S 110.98(17) . . ?
Cl6S C2S Cl5S 109.67(18) . . ?
Cl4S C2S H2S 108.5 . . ?
Cl6S C2S H2S 108.5 . . ?
Cl5S C2S H2S 108.5 . . ?

_refine_diff_density_max         1.138
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_js622
_database_code_depnum_ccdc_archive 'CCDC 2219066'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H56 Au Fe2 Sb4, Au Cl2, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C69 H58 Au2 Cl3 Fe2 Sb4'
_chemical_formula_weight         1986.13

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'
Au Au -2.0133 8.8022 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.1245(3)
_cell_length_b                   21.5627(5)
_cell_length_c                   22.3494(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.2350(10)
_cell_angle_gamma                90
_cell_volume                     6320.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9795
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    6.919
_shelx_estimated_absorpt_T_min   0.324
_shelx_estimated_absorpt_T_max   0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            115573
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.006
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14434
_reflns_number_gt                13742
_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       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+14.3500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14434
_refine_ls_number_parameters     737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0460
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.006
_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
Au1 Au 0.65857(2) 0.72610(2) 0.63437(2) 0.01537(3) Uani 1 1 d . . . . .
Sb1 Sb 0.48990(2) 0.76327(2) 0.68503(2) 0.01858(4) Uani 1 1 d . . . . .
Sb2 Sb 0.60168(2) 0.62574(2) 0.57494(2) 0.01458(4) Uani 1 1 d . . . . .
Sb3 Sb 0.74319(2) 0.81035(2) 0.56641(2) 0.01569(4) Uani 1 1 d . . . . .
Sb4 Sb 0.80211(2) 0.70245(2) 0.71851(2) 0.01546(4) Uani 1 1 d . . . . .
Fe1 Fe 0.33367(3) 0.63544(2) 0.62250(2) 0.01663(8) Uani 1 1 d . . . . .
Fe2 Fe 0.98755(3) 0.79784(2) 0.64752(2) 0.01585(8) Uani 1 1 d . . . . .
C1 C 0.3756(2) 0.69504(13) 0.69019(12) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.3918(2) 0.63204(14) 0.70871(13) 0.0228(6) Uani 1 1 d . . . . .
H2 H 0.455237 0.614290 0.721544 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2962(2) 0.60070(15) 0.70448(13) 0.0266(6) Uani 1 1 d . . . . .
H3 H 0.284895 0.558430 0.714212 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2210(2) 0.64313(15) 0.68337(13) 0.0248(6) Uani 1 1 d . . . . .
H4 H 0.150693 0.634316 0.676136 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2696(2) 0.70179(14) 0.67482(13) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.236901 0.738796 0.661258 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4431(2) 0.61754(13) 0.56170(12) 0.0164(5) Uani 1 1 d . . . . .
C7 C 0.3805(2) 0.56389(14) 0.56984(13) 0.0203(6) Uani 1 1 d . . . . .
H7 H 0.403565 0.524384 0.583473 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2782(2) 0.58010(15) 0.55399(13) 0.0250(6) Uani 1 1 d . . . . .
H8 H 0.221008 0.553216 0.555209 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2758(2) 0.64286(16) 0.53609(13) 0.0247(6) Uani 1 1 d . . . . .
H9 H 0.216801 0.665260 0.522820 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3770(2) 0.66693(14) 0.54134(12) 0.0205(6) Uani 1 1 d . . . . .
H10 H 0.397019 0.708245 0.532876 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4920(2) 0.79245(15) 0.77587(14) 0.0249(6) Uani 1 1 d . . . . .
C12 C 0.5649(3) 0.83290(17) 0.79871(16) 0.0328(7) Uani 1 1 d . . . . .
H12 H 0.614495 0.849409 0.773253 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5663(3) 0.84970(19) 0.85891(17) 0.0404(9) Uani 1 1 d . . . . .
H13 H 0.616263 0.878013 0.874273 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4960(3) 0.8255(2) 0.89587(17) 0.0426(9) Uani 1 1 d . . . . .
H14 H 0.498607 0.836017 0.937190 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4212(3) 0.7859(2) 0.87342(18) 0.0491(11) Uani 1 1 d . . . . .
H15 H 0.371288 0.770056 0.899005 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4192(3) 0.76920(19) 0.81338(17) 0.0402(9) Uani 1 1 d . . . . .
H16 H 0.367963 0.741816 0.797929 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4008(2) 0.83611(14) 0.64460(16) 0.0269(7) Uani 1 1 d . . . . .
C18 C 0.3967(3) 0.84371(16) 0.58284(17) 0.0345(8) Uani 1 1 d . . . . .
H18 H 0.436124 0.817317 0.558749 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3357(3) 0.88948(18) 0.5556(2) 0.0452(10) Uani 1 1 d . . . . .
H19 H 0.332164 0.893504 0.513244 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2805(3) 0.92901(19) 0.5909(2) 0.0519(11) Uani 1 1 d . . . . .
H20 H 0.239107 0.960461 0.572703 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2854(3) 0.92279(18) 0.6522(2) 0.0479(10) Uani 1 1 d . . . . .
H21 H 0.247703 0.950275 0.676156 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3453(3) 0.87636(16) 0.67963(19) 0.0364(8) Uani 1 1 d . . . . .
H22 H 0.348056 0.872290 0.721989 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6438(2) 0.60905(13) 0.48496(12) 0.0176(5) Uani 1 1 d . . . . .
C24 C 0.5700(2) 0.61189(14) 0.43851(13) 0.0224(6) Uani 1 1 d . . . . .
H24 H 0.500787 0.619732 0.447039 0.027 Uiso 1 1 calc R U . . .
C25 C 0.5977(3) 0.60320(16) 0.37942(14) 0.0305(7) Uani 1 1 d . . . . .
H25 H 0.547747 0.605954 0.347609 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6981(3) 0.59057(17) 0.36738(15) 0.0350(8) Uani 1 1 d . . . . .
H26 H 0.716848 0.584276 0.327198 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7714(3) 0.58705(18) 0.41325(16) 0.0352(8) Uani 1 1 d . . . . .
H27 H 0.840096 0.577920 0.404631 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7445(2) 0.59689(16) 0.47227(14) 0.0270(7) Uani 1 1 d . . . . .
H28 H 0.795163 0.595272 0.503783 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6369(2) 0.53861(13) 0.61545(12) 0.0177(5) Uani 1 1 d . . . . .
C30 C 0.6359(2) 0.53296(14) 0.67767(13) 0.0234(6) Uani 1 1 d . . . . .
H30 H 0.620199 0.567932 0.701456 0.028 Uiso 1 1 calc R U . . .
C31 C 0.6579(2) 0.47641(15) 0.70482(14) 0.0276(7) Uani 1 1 d . . . . .
H31 H 0.656087 0.472494 0.747105 0.033 Uiso 1 1 calc R U . . .
C32 C 0.6825(2) 0.42561(15) 0.67017(14) 0.0278(7) Uani 1 1 d . . . . .
H32 H 0.697487 0.386841 0.688672 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6850(3) 0.43150(15) 0.60867(15) 0.0282(7) Uani 1 1 d . . . . .
H33 H 0.702803 0.396834 0.585005 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6617(2) 0.48799(14) 0.58120(13) 0.0231(6) Uani 1 1 d . . . . .
H34 H 0.662800 0.491659 0.538875 0.028 Uiso 1 1 calc R U . . .
C51 C 0.9021(2) 0.79897(13) 0.56923(12) 0.0173(5) Uani 1 1 d . . . . .
C52 C 0.9843(2) 0.84275(15) 0.56735(13) 0.0232(6) Uani 1 1 d . . . . .
H52 H 0.977606 0.886244 0.561632 0.028 Uiso 1 1 calc R U . . .
C53 C 1.0779(2) 0.80943(16) 0.57559(14) 0.0266(7) Uani 1 1 d . . . . .
H53 H 1.144350 0.826889 0.576416 0.032 Uiso 1 1 calc R U . . .
C54 C 1.0542(2) 0.74598(16) 0.58229(14) 0.0252(6) Uani 1 1 d . . . . .
H54 H 1.102193 0.713386 0.588303 0.030 Uiso 1 1 calc R U . . .
C55 C 0.9465(2) 0.73911(14) 0.57852(12) 0.0192(5) Uani 1 1 d . . . . .
H55 H 0.910226 0.701200 0.581649 0.023 Uiso 1 1 calc R U . . .
C56 C 0.9176(2) 0.77041(13) 0.72314(12) 0.0175(5) Uani 1 1 d . . . . .
C57 C 0.9018(2) 0.83517(13) 0.71238(12) 0.0193(5) Uani 1 1 d . . . . .
H57 H 0.837505 0.854926 0.706204 0.023 Uiso 1 1 calc R U . . .
C58 C 0.9984(2) 0.86500(15) 0.71250(13) 0.0249(6) Uani 1 1 d . . . . .
H58 H 1.009945 0.908014 0.706540 0.030 Uiso 1 1 calc R U . . .
C59 C 1.0748(2) 0.81903(15) 0.72313(13) 0.0245(6) Uani 1 1 d . . . . .
H59 H 1.146284 0.826084 0.725661 0.029 Uiso 1 1 calc R U . . .
C60 C 1.0255(2) 0.76047(14) 0.72932(13) 0.0211(6) Uani 1 1 d . . . . .
H60 H 1.058356 0.721750 0.736302 0.025 Uiso 1 1 calc R U . . .
C61 C 0.7193(2) 0.81455(14) 0.47156(13) 0.0208(6) Uani 1 1 d . . . . .
C62 C 0.6467(2) 0.77740(15) 0.44326(14) 0.0251(6) Uani 1 1 d . . . . .
H62 H 0.605707 0.750834 0.466243 0.030 Uiso 1 1 calc R U . . .
C63 C 0.6331(3) 0.77865(17) 0.38106(15) 0.0309(7) Uani 1 1 d . . . . .
H63 H 0.583483 0.752673 0.361723 0.037 Uiso 1 1 calc R U . . .
C64 C 0.6917(3) 0.81762(17) 0.34770(14) 0.0323(7) Uani 1 1 d . . . . .
H64 H 0.681239 0.819255 0.305435 0.039 Uiso 1 1 calc R U . . .
C65 C 0.7661(3) 0.85447(18) 0.37562(15) 0.0348(8) Uani 1 1 d . . . . .
H65 H 0.806542 0.881102 0.352415 0.042 Uiso 1 1 calc R U . . .
C66 C 0.7814(3) 0.85251(16) 0.43752(14) 0.0297(7) Uani 1 1 d . . . . .
H66 H 0.833707 0.876744 0.456582 0.036 Uiso 1 1 calc R U . . .
C67 C 0.7280(2) 0.90413(14) 0.59442(13) 0.0235(6) Uani 1 1 d . . . . .
C68 C 0.7802(3) 0.95273(16) 0.56900(17) 0.0368(8) Uani 1 1 d . . . . .
H68 H 0.820337 0.945636 0.535179 0.044 Uiso 1 1 calc R U . . .
C69 C 0.7736(3) 1.01225(17) 0.5934(2) 0.0447(9) Uani 1 1 d . . . . .
H69 H 0.809972 1.045398 0.576066 0.054 Uiso 1 1 calc R U . . .
C70 C 0.7166(3) 1.02334(18) 0.64096(18) 0.0412(9) Uani 1 1 d . . . . .
H70 H 0.711774 1.064239 0.656402 0.049 Uiso 1 1 calc R U . . .
C71 C 0.6648(3) 0.97513(18) 0.66754(17) 0.0385(8) Uani 1 1 d . . . . .
H71 H 0.624729 0.982817 0.701259 0.046 Uiso 1 1 calc R U . . .
C72 C 0.6720(2) 0.91562(16) 0.64445(15) 0.0302(7) Uani 1 1 d . . . . .
H72 H 0.638078 0.882367 0.663199 0.036 Uiso 1 1 calc R U . . .
C73 C 0.7565(2) 0.70416(14) 0.80918(13) 0.0228(6) Uani 1 1 d . . . . .
C74 C 0.8163(3) 0.7335(2) 0.85284(16) 0.0418(9) Uani 1 1 d . . . . .
H74 H 0.877943 0.753459 0.842916 0.050 Uiso 1 1 calc R U . . .
C75 C 0.7846(4) 0.7335(3) 0.91185(18) 0.0662(15) Uani 1 1 d . . . . .
H75 H 0.825124 0.753432 0.942296 0.079 Uiso 1 1 calc R U . . .
C76 C 0.6950(4) 0.7048(3) 0.9261(2) 0.0654(15) Uani 1 1 d . . . . .
H76 H 0.674487 0.704746 0.966430 0.078 Uiso 1 1 calc R U . . .
C77 C 0.6352(4) 0.6762(2) 0.8824(2) 0.0533(12) Uani 1 1 d . . . . .
H77 H 0.573059 0.656849 0.892365 0.064 Uiso 1 1 calc R U . . .
C78 C 0.6659(3) 0.67589(16) 0.82388(16) 0.0348(8) Uani 1 1 d . . . . .
H78 H 0.624744 0.656171 0.793598 0.042 Uiso 1 1 calc R U . . .
C79 C 0.8975(2) 0.62196(13) 0.72176(13) 0.0212(6) Uani 1 1 d . . . . .
C80 C 0.9635(2) 0.61204(15) 0.77140(14) 0.0259(6) Uani 1 1 d . . . . .
H80 H 0.963051 0.639864 0.804342 0.031 Uiso 1 1 calc R U . . .
C81 C 1.0299(3) 0.56180(16) 0.77298(16) 0.0325(7) Uani 1 1 d . . . . .
H81 H 1.074866 0.555404 0.806744 0.039 Uiso 1 1 calc R U . . .
C82 C 1.0300(3) 0.52104(17) 0.72495(17) 0.0371(8) Uani 1 1 d . . . . .
H82 H 1.075355 0.486688 0.725711 0.045 Uiso 1 1 calc R U . . .
C83 C 0.9640(3) 0.53043(16) 0.67589(16) 0.0345(8) Uani 1 1 d . . . . .
H83 H 0.963447 0.502010 0.643404 0.041 Uiso 1 1 calc R U . . .
C84 C 0.8985(2) 0.58124(15) 0.67388(14) 0.0272(6) Uani 1 1 d . . . . .
H84 H 0.854543 0.587958 0.639721 0.033 Uiso 1 1 calc R U . . .
Au2 Au 1.000000 0.500000 0.500000 0.02162(4) Uani 1 2 d S . P . .
Cl1 Cl 1.01230(6) 0.59630(4) 0.53823(4) 0.02866(15) Uani 1 1 d . . . . .
Au3 Au 1.01579(2) 1.01436(2) 0.57215(2) 0.04364(8) Uani 0.5 1 d . . P . .
Cl2 Cl 0.97538(17) 0.99326(9) 0.47447(11) 0.0488(5) Uani 0.5 1 d . . P . .
Cl3 Cl 1.04681(17) 1.03181(9) 0.67104(11) 0.0521(5) Uani 0.5 1 d . . P . .
C1S C 0.4802(3) 0.9948(2) 0.46872(19) 0.0474(10) Uani 1 1 d . . . . .
H1S1 H 0.505721 1.027600 0.442166 0.057 Uiso 1 1 calc R U . . .
H1S2 H 0.404785 0.996308 0.467064 0.057 Uiso 1 1 calc R U . . .
Cl1S Cl 0.52277(10) 0.92040(6) 0.44439(5) 0.0595(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
Au1 Sb2 2.6319(2) . ?
Au1 Sb3 2.6405(2) . ?
Au1 Sb1 2.6495(2) . ?
Au1 Sb4 2.6587(2) . ?
Sb1 C1 2.107(3) . ?
Sb1 C11 2.125(3) . ?
Sb1 C17 2.137(3) . ?
Sb2 C6 2.098(3) . ?
Sb2 C29 2.129(3) . ?
Sb2 C23 2.137(3) . ?
Sb3 C51 2.099(3) . ?
Sb3 C67 2.128(3) . ?
Sb3 C61 2.133(3) . ?
Sb4 C56 2.108(3) . ?
Sb4 C73 2.136(3) . ?
Sb4 C79 2.140(3) . ?
Fe1 C10 2.038(3) . ?
Fe1 C1 2.044(3) . ?
Fe1 C2 2.046(3) . ?
Fe1 C5 2.049(3) . ?
Fe1 C7 2.049(3) . ?
Fe1 C8 2.052(3) . ?
Fe1 C6 2.052(3) . ?
Fe1 C9 2.054(3) . ?
Fe1 C4 2.055(3) . ?
Fe1 C3 2.057(3) . ?
Fe2 C52 2.036(3) . ?
Fe2 C57 2.036(3) . ?
Fe2 C51 2.041(3) . ?
Fe2 C60 2.042(3) . ?
Fe2 C56 2.042(3) . ?
Fe2 C53 2.049(3) . ?
Fe2 C55 2.051(3) . ?
Fe2 C58 2.052(3) . ?
Fe2 C59 2.055(3) . ?
Fe2 C54 2.059(3) . ?
C1 C5 1.428(4) . ?
C1 C2 1.434(4) . ?
C2 C3 1.426(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.433(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.435(4) . ?
C6 C10 1.437(4) . ?
C7 C8 1.419(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 C16 1.388(5) . ?
C12 C13 1.393(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.365(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.389(5) . ?
C17 C22 1.394(5) . ?
C18 C19 1.396(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.388(4) . ?
C23 C24 1.393(4) . ?
C24 C25 1.396(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.379(4) . ?
C29 C30 1.396(4) . ?
C30 C31 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C51 C55 1.428(4) . ?
C51 C52 1.435(4) . ?
C52 C53 1.429(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.412(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.420(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.431(4) . ?
C56 C60 1.434(4) . ?
C57 C58 1.422(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.423(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.428(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.380(4) . ?
C61 C66 1.401(4) . ?
C62 C63 1.395(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.385(4) . ?
C67 C68 1.386(5) . ?
C68 C69 1.398(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.346(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.388(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.382(5) . ?
C73 C78 1.387(5) . ?
C74 C75 1.398(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.377(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.375(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.385(4) . ?
C79 C80 1.397(4) . ?
C80 C81 1.389(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.387(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.385(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(5) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
Au2 Cl1 2.2489(8) . ?
Au2 Cl1 2.2489(8) 3_766 ?
Au3 Cl2 1.066(2) 3_776 ?
Au3 Cl3 2.263(2) . ?
Au3 Cl2 2.272(3) . ?
Au3 Au3 3.2945(8) 3_776 ?
Cl2 Cl2 1.322(5) 3_776 ?
C1S C1S 1.489(8) 3_676 ?
C1S Cl1S 1.790(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 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
Sb2 Au1 Sb3 113.130(7) . . ?
Sb2 Au1 Sb1 103.831(7) . . ?
Sb3 Au1 Sb1 114.510(7) . . ?
Sb2 Au1 Sb4 112.237(7) . . ?
Sb3 Au1 Sb4 103.680(6) . . ?
Sb1 Au1 Sb4 109.666(7) . . ?
C1 Sb1 C11 97.88(11) . . ?
C1 Sb1 C17 99.05(11) . . ?
C11 Sb1 C17 99.94(13) . . ?
C1 Sb1 Au1 114.87(8) . . ?
C11 Sb1 Au1 121.22(8) . . ?
C17 Sb1 Au1 119.61(9) . . ?
C6 Sb2 C29 100.58(10) . . ?
C6 Sb2 C23 98.30(10) . . ?
C29 Sb2 C23 101.06(11) . . ?
C6 Sb2 Au1 113.63(7) . . ?
C29 Sb2 Au1 117.28(7) . . ?
C23 Sb2 Au1 122.33(7) . . ?
C51 Sb3 C67 101.91(11) . . ?
C51 Sb3 C61 98.17(11) . . ?
C67 Sb3 C61 103.90(11) . . ?
C51 Sb3 Au1 110.00(8) . . ?
C67 Sb3 Au1 116.00(8) . . ?
C61 Sb3 Au1 123.51(8) . . ?
C56 Sb4 C73 99.72(11) . . ?
C56 Sb4 C79 98.25(11) . . ?
C73 Sb4 C79 99.62(11) . . ?
C56 Sb4 Au1 112.93(8) . . ?
C73 Sb4 Au1 116.79(8) . . ?
C79 Sb4 Au1 125.26(8) . . ?
C10 Fe1 C1 111.88(12) . . ?
C10 Fe1 C2 138.01(12) . . ?
C1 Fe1 C2 41.04(12) . . ?
C10 Fe1 C5 114.21(12) . . ?
C1 Fe1 C5 40.83(11) . . ?
C2 Fe1 C5 68.53(12) . . ?
C10 Fe1 C7 68.87(12) . . ?
C1 Fe1 C7 145.09(11) . . ?
C2 Fe1 C7 113.86(12) . . ?
C5 Fe1 C7 172.95(11) . . ?
C10 Fe1 C8 68.45(12) . . ?
C1 Fe1 C8 174.42(12) . . ?
C2 Fe1 C8 142.22(13) . . ?
C5 Fe1 C8 133.67(12) . . ?
C7 Fe1 C8 40.48(11) . . ?
C10 Fe1 C6 41.13(11) . . ?
C1 Fe1 C6 115.66(11) . . ?
C2 Fe1 C6 111.81(11) . . ?
C5 Fe1 C6 145.35(11) . . ?
C7 Fe1 C6 40.94(11) . . ?
C8 Fe1 C6 68.50(11) . . ?
C10 Fe1 C9 40.79(12) . . ?
C1 Fe1 C9 136.55(13) . . ?
C2 Fe1 C9 177.57(13) . . ?
C5 Fe1 C9 109.70(12) . . ?
C7 Fe1 C9 68.10(12) . . ?
C8 Fe1 C9 40.21(13) . . ?
C6 Fe1 C9 68.59(11) . . ?
C10 Fe1 C4 142.67(12) . . ?
C1 Fe1 C4 68.85(11) . . ?
C2 Fe1 C4 68.35(12) . . ?
C5 Fe1 C4 40.87(12) . . ?
C7 Fe1 C4 132.91(12) . . ?
C8 Fe1 C4 107.32(12) . . ?
C6 Fe1 C4 173.74(12) . . ?
C9 Fe1 C4 111.53(12) . . ?
C10 Fe1 C3 177.12(13) . . ?
C1 Fe1 C3 68.69(12) . . ?
C2 Fe1 C3 40.67(12) . . ?
C5 Fe1 C3 68.17(13) . . ?
C7 Fe1 C3 108.96(13) . . ?
C8 Fe1 C3 111.27(13) . . ?
C6 Fe1 C3 135.99(12) . . ?
C9 Fe1 C3 140.67(13) . . ?
C4 Fe1 C3 40.20(13) . . ?
C52 Fe2 C57 116.45(12) . . ?
C52 Fe2 C51 41.22(11) . . ?
C57 Fe2 C51 107.77(11) . . ?
C52 Fe2 C60 166.40(12) . . ?
C57 Fe2 C60 68.94(12) . . ?
C51 Fe2 C60 151.50(11) . . ?
C52 Fe2 C56 150.63(12) . . ?
C57 Fe2 C56 41.08(11) . . ?
C51 Fe2 C56 117.59(11) . . ?
C60 Fe2 C56 41.10(11) . . ?
C52 Fe2 C53 40.94(13) . . ?
C57 Fe2 C53 149.68(13) . . ?
C51 Fe2 C53 68.97(12) . . ?
C60 Fe2 C53 128.49(12) . . ?
C56 Fe2 C53 167.67(13) . . ?
C52 Fe2 C55 68.66(12) . . ?
C57 Fe2 C55 130.03(11) . . ?
C51 Fe2 C55 40.84(11) . . ?
C60 Fe2 C55 118.50(12) . . ?
C56 Fe2 C55 109.26(11) . . ?
C53 Fe2 C55 68.19(12) . . ?
C52 Fe2 C58 106.60(13) . . ?
C57 Fe2 C58 40.72(11) . . ?
C51 Fe2 C58 128.25(12) . . ?
C60 Fe2 C58 68.71(13) . . ?
C56 Fe2 C58 68.88(12) . . ?
C53 Fe2 C58 116.29(13) . . ?
C55 Fe2 C58 167.64(12) . . ?
C52 Fe2 C59 127.58(12) . . ?
C57 Fe2 C59 68.44(12) . . ?
C51 Fe2 C59 166.39(12) . . ?
C60 Fe2 C59 40.80(12) . . ?
C56 Fe2 C59 68.78(11) . . ?
C53 Fe2 C59 107.29(12) . . ?
C55 Fe2 C59 151.27(12) . . ?
C58 Fe2 C59 40.55(13) . . ?
C52 Fe2 C54 68.30(13) . . ?
C57 Fe2 C54 168.76(12) . . ?
C51 Fe2 C54 68.52(12) . . ?
C60 Fe2 C54 108.92(13) . . ?
C56 Fe2 C54 130.22(13) . . ?
C53 Fe2 C54 40.21(13) . . ?
C55 Fe2 C54 40.43(11) . . ?
C58 Fe2 C54 149.85(12) . . ?
C59 Fe2 C54 117.67(12) . . ?
C5 C1 C2 107.4(3) . . ?
C5 C1 Fe1 69.77(16) . . ?
C2 C1 Fe1 69.55(16) . . ?
C5 C1 Sb1 127.2(2) . . ?
C2 C1 Sb1 125.4(2) . . ?
Fe1 C1 Sb1 124.76(13) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 Fe1 70.08(17) . . ?
C1 C2 Fe1 69.42(16) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 Fe1 69.81(17) . . ?
C2 C3 Fe1 69.25(17) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.7 . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 Fe1 69.98(17) . . ?
C5 C4 Fe1 69.35(16) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.2 . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 Fe1 69.41(16) . . ?
C4 C5 Fe1 69.78(17) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe1 C5 H5 126.5 . . ?
C7 C6 C10 107.2(2) . . ?
C7 C6 Fe1 69.43(15) . . ?
C10 C6 Fe1 68.92(15) . . ?
C7 C6 Sb2 128.3(2) . . ?
C10 C6 Sb2 124.5(2) . . ?
Fe1 C6 Sb2 127.37(13) . . ?
C8 C7 C6 108.1(3) . . ?
C8 C7 Fe1 69.86(16) . . ?
C6 C7 Fe1 69.63(15) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 108.5(3) . . ?
C9 C8 Fe1 69.96(17) . . ?
C7 C8 Fe1 69.66(16) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 69.83(17) . . ?
C10 C9 Fe1 69.02(16) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.9 . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe1 70.18(17) . . ?
C6 C10 Fe1 69.95(16) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 125.4 . . ?
C12 C11 C16 119.3(3) . . ?
C12 C11 Sb1 121.6(2) . . ?
C16 C11 Sb1 119.1(2) . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.2(3) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C22 119.0(3) . . ?
C18 C17 Sb1 120.4(2) . . ?
C22 C17 Sb1 120.6(3) . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.8(4) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 119.8(3) . . ?
C28 C23 Sb2 120.5(2) . . ?
C24 C23 Sb2 119.7(2) . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.0(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C34 C29 C30 119.7(3) . . ?
C34 C29 Sb2 121.0(2) . . ?
C30 C29 Sb2 119.4(2) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.0(3) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C55 C51 C52 107.2(2) . . ?
C55 C51 Fe2 69.96(16) . . ?
C52 C51 Fe2 69.19(16) . . ?
C55 C51 Sb3 120.6(2) . . ?
C52 C51 Sb3 132.0(2) . . ?
Fe2 C51 Sb3 122.62(13) . . ?
C53 C52 C51 108.0(3) . . ?
C53 C52 Fe2 70.04(17) . . ?
C51 C52 Fe2 69.59(16) . . ?
C53 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
Fe2 C52 H52 125.9 . . ?
C54 C53 C52 108.0(3) . . ?
C54 C53 Fe2 70.27(17) . . ?
C52 C53 Fe2 69.01(16) . . ?
C54 C53 H53 126.0 . . ?
C52 C53 H53 126.0 . . ?
Fe2 C53 H53 126.3 . . ?
C53 C54 C55 108.5(3) . . ?
C53 C54 Fe2 69.52(17) . . ?
C55 C54 Fe2 69.48(16) . . ?
C53 C54 H54 125.8 . . ?
C55 C54 H54 125.8 . . ?
Fe2 C54 H54 126.8 . . ?
C54 C55 C51 108.3(3) . . ?
C54 C55 Fe2 70.09(16) . . ?
C51 C55 Fe2 69.20(15) . . ?
C54 C55 H55 125.9 . . ?
C51 C55 H55 125.9 . . ?
Fe2 C55 H55 126.4 . . ?
C57 C56 C60 107.4(2) . . ?
C57 C56 Fe2 69.22(15) . . ?
C60 C56 Fe2 69.43(16) . . ?
C57 C56 Sb4 124.8(2) . . ?
C60 C56 Sb4 127.3(2) . . ?
Fe2 C56 Sb4 120.42(13) . . ?
C58 C57 C56 108.5(3) . . ?
C58 C57 Fe2 70.25(16) . . ?
C56 C57 Fe2 69.71(15) . . ?
C58 C57 H57 125.7 . . ?
C56 C57 H57 125.7 . . ?
Fe2 C57 H57 125.9 . . ?
C57 C58 C59 107.9(3) . . ?
C57 C58 Fe2 69.04(16) . . ?
C59 C58 Fe2 69.86(17) . . ?
C57 C58 H58 126.0 . . ?
C59 C58 H58 126.0 . . ?
Fe2 C58 H58 126.6 . . ?
C58 C59 C60 108.2(3) . . ?
C58 C59 Fe2 69.60(17) . . ?
C60 C59 Fe2 69.09(16) . . ?
C58 C59 H59 125.9 . . ?
C60 C59 H59 125.9 . . ?
Fe2 C59 H59 127.0 . . ?
C59 C60 C56 108.0(3) . . ?
C59 C60 Fe2 70.11(17) . . ?
C56 C60 Fe2 69.48(16) . . ?
C59 C60 H60 126.0 . . ?
C56 C60 H60 126.0 . . ?
Fe2 C60 H60 126.0 . . ?
C62 C61 C66 119.8(3) . . ?
C62 C61 Sb3 120.2(2) . . ?
C66 C61 Sb3 119.9(2) . . ?
C61 C62 C63 120.3(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.2(3) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C66 120.1(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 119.5(3) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C72 C67 C68 118.8(3) . . ?
C72 C67 Sb3 117.8(2) . . ?
C68 C67 Sb3 123.0(2) . . ?
C67 C68 C69 119.7(3) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 121.1(4) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C69 C70 C71 120.1(3) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 119.4(3) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
C67 C72 C71 120.8(3) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C78 120.2(3) . . ?
C74 C73 Sb4 120.4(2) . . ?
C78 C73 Sb4 119.5(2) . . ?
C73 C74 C75 119.0(4) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C76 C75 C74 120.5(5) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C77 C76 C75 120.4(4) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 119.6(4) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C77 C78 C73 120.4(4) . . ?
C77 C78 H78 119.8 . . ?
C73 C78 H78 119.8 . . ?
C84 C79 C80 119.5(3) . . ?
C84 C79 Sb4 120.7(2) . . ?
C80 C79 Sb4 119.7(2) . . ?
C81 C80 C79 120.5(3) . . ?
C81 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
C82 C81 C80 119.6(3) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C83 C82 C81 120.0(3) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.4(3) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C79 C84 C83 119.9(3) . . ?
C79 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
Cl1 Au2 Cl1 180.0 . 3_766 ?
Cl2 Au3 Cl3 163.39(14) 3_776 . ?
Cl2 Au3 Cl2 19.94(17) 3_776 . ?
Cl3 Au3 Cl2 176.23(7) . . ?
Cl2 Au3 Au3 13.61(12) 3_776 3_776 ?
Cl3 Au3 Au3 176.65(6) . 3_776 ?
Cl2 Au3 Au3 6.34(5) . 3_776 ?
Au3 Cl2 Cl2 144.1(3) 3_776 3_776 ?
Au3 Cl2 Au3 160.06(17) 3_776 . ?
Cl2 Cl2 Au3 15.96(13) 3_776 . ?
C1S C1S Cl1S 108.6(4) 3_676 . ?
C1S C1S H1S1 110.0 3_676 . ?
Cl1S C1S H1S1 110.0 . . ?
C1S C1S H1S2 110.0 3_676 . ?
Cl1S C1S H1S2 110.0 . . ?
H1S1 C1S H1S2 108.4 . . ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.100

