# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_js470
_database_code_depnum_ccdc_archive 'CCDC 2320741'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Fe P Sb'
_chemical_formula_sum            'C34 H40 Fe P Sb'
_chemical_formula_weight         657.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   7.6981(3)
_cell_length_b                   57.5833(19)
_cell_length_c                   6.6814(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.6150(10)
_cell_angle_gamma                90
_cell_volume                     2960.57(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      26.04

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.478
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.95
_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            23922
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.670
_diffrn_reflns_theta_max         26.039
_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 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5771
_reflns_number_gt                5547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.979

_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 vV6.2.6'
_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)+(0.0181P)²+0.0606P] 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_abs_structure_details 
;
 Flack x determined using 2592 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5771
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0387
_refine_ls_wR_factor_gt          0.0384
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_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
Sb Sb 0.33432(3) 0.58129(2) 0.15389(3) 0.01419(6) Uani 1 1 d . . . . .
Fe Fe 0.48589(6) 0.62294(2) 0.54626(7) 0.01065(10) Uani 1 1 d . . . . .
P P 0.63206(11) 0.67987(2) 0.59977(13) 0.01110(18) Uani 1 1 d . . . . .
C1 C 0.5193(4) 0.59437(5) 0.3675(5) 0.0144(7) Uani 1 1 d . . . . .
C2 C 0.5408(5) 0.58825(5) 0.5746(5) 0.0154(7) Uani 1 1 d . . . . .
H2 H 0.473911 0.577088 0.643376 0.019 Uiso 1 1 calc R U . . .
C3 C 0.6782(5) 0.60158(6) 0.6595(5) 0.0173(8) Uani 1 1 d . . . . .
H3 H 0.719501 0.600906 0.794668 0.021 Uiso 1 1 calc R U . . .
C4 C 0.7440(4) 0.61622(6) 0.5074(5) 0.0176(8) Uani 1 1 d . . . . .
H4 H 0.836768 0.627010 0.522648 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6452(5) 0.61170(6) 0.3287(5) 0.0167(7) Uani 1 1 d . . . . .
H5 H 0.660971 0.619081 0.203389 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4614(4) 0.65784(5) 0.6059(5) 0.0111(7) Uani 1 1 d . . . . .
C7 C 0.3610(4) 0.65118(5) 0.4312(5) 0.0145(7) Uani 1 1 d . . . . .
H7 H 0.374309 0.657149 0.299962 0.017 Uiso 1 1 calc R U . . .
C8 C 0.2381(4) 0.63413(6) 0.4876(6) 0.0166(8) Uani 1 1 d . . . . .
H8 H 0.154274 0.626945 0.400863 0.020 Uiso 1 1 calc R U . . .
C9 C 0.2618(4) 0.62967(6) 0.6947(5) 0.0162(7) Uani 1 1 d . . . . .
H9 H 0.197778 0.618881 0.770987 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3988(4) 0.64425(6) 0.7687(5) 0.0146(7) Uani 1 1 d . . . . .
H10 H 0.441526 0.644864 0.903403 0.018 Uiso 1 1 calc R U . . .
C11 C 0.7219(4) 0.67911(5) 0.8604(5) 0.0123(7) Uani 1 1 d . . . . .
H11 H 0.623397 0.678519 0.954700 0.015 Uiso 1 1 calc R U . . .
C12 C 0.8302(4) 0.70102(6) 0.9048(5) 0.0155(7) Uani 1 1 d . . . . .
H12A H 0.922876 0.702295 0.805625 0.019 Uiso 1 1 calc R U . . .
H12B H 0.754686 0.714876 0.890313 0.019 Uiso 1 1 calc R U . . .
C13 C 0.9126(5) 0.70066(5) 1.1152(5) 0.0174(7) Uani 1 1 d . . . . .
H13A H 0.987485 0.714507 1.133798 0.021 Uiso 1 1 calc R U . . .
H13B H 0.819935 0.701418 1.214783 0.021 Uiso 1 1 calc R U . . .
C14 C 1.0209(5) 0.67883(6) 1.1518(5) 0.0196(8) Uani 1 1 d . . . . .
H14A H 1.123776 0.679190 1.066174 0.024 Uiso 1 1 calc R U . . .
H14B H 1.062555 0.678439 1.293307 0.024 Uiso 1 1 calc R U . . .
C15 C 0.9152(5) 0.65716(6) 1.1056(6) 0.0196(8) Uani 1 1 d . . . . .
H15A H 0.820719 0.655845 1.202506 0.023 Uiso 1 1 calc R U . . .
H15B H 0.990692 0.643329 1.121632 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8369(5) 0.65758(6) 0.8944(5) 0.0166(7) Uani 1 1 d . . . . .
H16A H 0.766497 0.643389 0.871451 0.020 Uiso 1 1 calc R U . . .
H16B H 0.931416 0.657611 0.796901 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4987(4) 0.70697(5) 0.6005(5) 0.0116(7) Uani 1 1 d . . . . .
H17 H 0.581849 0.720068 0.625559 0.014 Uiso 1 1 calc R U . . .
C18 C 0.4146(4) 0.71129(5) 0.3938(5) 0.0131(7) Uani 1 1 d . . . . .
H18A H 0.505724 0.711348 0.292220 0.016 Uiso 1 1 calc R U . . .
H18B H 0.333039 0.698462 0.360910 0.016 Uiso 1 1 calc R U . . .
C19 C 0.3166(4) 0.73427(5) 0.3846(5) 0.0157(7) Uani 1 1 d . . . . .
H19A H 0.400037 0.747249 0.401498 0.019 Uiso 1 1 calc R U . . .
H19B H 0.257891 0.735907 0.251537 0.019 Uiso 1 1 calc R U . . .
C20 C 0.1819(5) 0.73565(6) 0.5468(5) 0.0179(8) Uani 1 1 d . . . . .
H20A H 0.125408 0.751089 0.542263 0.022 Uiso 1 1 calc R U . . .
H20B H 0.091233 0.723742 0.521322 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2648(5) 0.73182(6) 0.7524(5) 0.0185(8) Uani 1 1 d . . . . .
H21A H 0.173614 0.731933 0.854008 0.022 Uiso 1 1 calc R U . . .
H21B H 0.346634 0.744660 0.783773 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3626(4) 0.70863(6) 0.7626(5) 0.0163(7) Uani 1 1 d . . . . .
H22A H 0.420587 0.707009 0.895966 0.020 Uiso 1 1 calc R U . . .
H22B H 0.278548 0.695721 0.745673 0.020 Uiso 1 1 calc R U . . .
C23 C 0.5040(5) 0.55475(5) 0.0469(5) 0.0134(7) Uani 1 1 d . . . . .
C24 C 0.6668(5) 0.55040(6) 0.1348(5) 0.0187(8) Uani 1 1 d . . . . .
H24 H 0.712375 0.560759 0.233739 0.022 Uiso 1 1 calc R U . . .
C25 C 0.7636(5) 0.53123(6) 0.0807(5) 0.0207(8) Uani 1 1 d . . . . .
H25 H 0.874976 0.528540 0.141033 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6965(5) 0.51610(6) -0.0616(5) 0.0195(8) Uani 1 1 d . . . . .
H26 H 0.760255 0.502617 -0.095901 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5376(6) 0.52042(7) -0.1543(6) 0.0213(9) Uani 1 1 d . . . . .
H27 H 0.494084 0.510153 -0.255159 0.026 Uiso 1 1 calc R U . . .
C28 C 0.4413(5) 0.53957(6) -0.1015(5) 0.0161(8) Uani 1 1 d . . . . .
H28 H 0.332013 0.542451 -0.166276 0.019 Uiso 1 1 calc R U . . .
C29 C 0.2051(5) 0.55808(6) 0.3554(5) 0.0147(7) Uani 1 1 d . . . . .
C30 C 0.2509(5) 0.53468(6) 0.3710(6) 0.0176(8) Uani 1 1 d . . . . .
H30 H 0.344940 0.528856 0.296863 0.021 Uiso 1 1 calc R U . . .
C31 C 0.1596(5) 0.51979(7) 0.4949(6) 0.0175(9) Uani 1 1 d . . . . .
H31 H 0.189951 0.503819 0.503035 0.021 Uiso 1 1 calc R U . . .
C32 C 0.0258(5) 0.52828(6) 0.6047(6) 0.0222(8) Uani 1 1 d . . . . .
H32 H -0.034923 0.518185 0.690836 0.027 Uiso 1 1 calc R U . . .
C33 C -0.0215(5) 0.55137(6) 0.5914(6) 0.0250(9) Uani 1 1 d . . . . .
H33 H -0.114521 0.557109 0.667742 0.030 Uiso 1 1 calc R U . . .
C34 C 0.0674(5) 0.56621(6) 0.4659(5) 0.0216(8) Uani 1 1 d . . . . .
H34 H 0.033793 0.582049 0.455676 0.026 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
Sb C1 2.125(3) . ?
Sb C23 2.146(3) . ?
Sb C29 2.160(3) . ?
Fe C7 2.029(3) . ?
Fe C5 2.034(3) . ?
Fe C8 2.041(4) . ?
Fe C4 2.048(3) . ?
Fe C2 2.049(3) . ?
Fe C9 2.051(4) . ?
Fe C3 2.052(3) . ?
Fe C1 2.053(3) . ?
Fe C10 2.054(3) . ?
Fe C6 2.058(3) . ?
P C6 1.827(3) . ?
P C11 1.856(3) . ?
P C17 1.868(3) . ?
C1 C5 1.420(5) . ?
C1 C2 1.434(5) . ?
C2 C3 1.412(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(5) . ?
C6 C7 1.434(5) . ?
C7 C8 1.422(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.537(4) . ?
C11 C16 1.537(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.526(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.517(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.519(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.529(4) . ?
C17 C22 1.531(5) . ?
C17 H17 1.0000 . ?
C18 C19 1.524(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.523(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.514(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.533(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.392(5) . ?
C23 C28 1.397(5) . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.390(5) . ?
C29 C30 1.396(5) . ?
C30 C31 1.395(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(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 Sb C23 94.22(13) . . ?
C1 Sb C29 96.46(13) . . ?
C23 Sb C29 93.57(13) . . ?
C7 Fe C5 105.85(14) . . ?
C7 Fe C8 40.88(13) . . ?
C5 Fe C8 122.86(15) . . ?
C7 Fe C4 123.67(14) . . ?
C5 Fe C4 40.76(14) . . ?
C8 Fe C4 160.09(14) . . ?
C7 Fe C2 155.56(14) . . ?
C5 Fe C2 68.22(14) . . ?
C8 Fe C2 120.99(14) . . ?
C4 Fe C2 68.24(14) . . ?
C7 Fe C9 68.64(14) . . ?
C5 Fe C9 159.75(14) . . ?
C8 Fe C9 40.44(14) . . ?
C4 Fe C9 158.32(14) . . ?
C2 Fe C9 108.28(14) . . ?
C7 Fe C3 161.59(14) . . ?
C5 Fe C3 68.25(14) . . ?
C8 Fe C3 156.99(14) . . ?
C4 Fe C3 40.65(14) . . ?
C2 Fe C3 40.28(13) . . ?
C9 Fe C3 122.87(14) . . ?
C7 Fe C1 119.16(14) . . ?
C5 Fe C1 40.66(13) . . ?
C8 Fe C1 105.84(14) . . ?
C4 Fe C1 68.73(13) . . ?
C2 Fe C1 40.90(13) . . ?
C9 Fe C1 123.62(14) . . ?
C3 Fe C1 68.51(13) . . ?
C7 Fe C10 68.57(14) . . ?
C5 Fe C10 157.33(14) . . ?
C8 Fe C10 68.16(15) . . ?
C4 Fe C10 122.82(14) . . ?
C2 Fe C10 125.87(14) . . ?
C9 Fe C10 40.64(13) . . ?
C3 Fe C10 109.75(14) . . ?
C1 Fe C10 161.48(14) . . ?
C7 Fe C6 41.08(13) . . ?
C5 Fe C6 120.63(13) . . ?
C8 Fe C6 68.83(13) . . ?
C4 Fe C6 107.66(13) . . ?
C2 Fe C6 162.43(13) . . ?
C9 Fe C6 68.84(13) . . ?
C3 Fe C6 125.62(13) . . ?
C1 Fe C6 155.29(13) . . ?
C10 Fe C6 40.81(13) . . ?
C6 P C11 102.21(15) . . ?
C6 P C17 100.64(15) . . ?
C11 P C17 101.97(14) . . ?
C5 C1 C2 106.7(3) . . ?
C5 C1 Fe 68.94(19) . . ?
C2 C1 Fe 69.41(18) . . ?
C5 C1 Sb 125.1(2) . . ?
C2 C1 Sb 128.2(2) . . ?
Fe C1 Sb 125.60(16) . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 Fe 69.97(18) . . ?
C1 C2 Fe 69.69(18) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 126.2 . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 Fe 69.75(19) . . ?
C4 C3 Fe 69.51(19) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 126.4 . . ?
C5 C4 C3 107.3(3) . . ?
C5 C4 Fe 69.09(19) . . ?
C3 C4 Fe 69.84(19) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
Fe C4 H4 126.3 . . ?
C1 C5 C4 109.1(3) . . ?
C1 C5 Fe 70.40(19) . . ?
C4 C5 Fe 70.15(19) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Fe C5 H5 125.6 . . ?
C10 C6 C7 106.6(3) . . ?
C10 C6 P 130.8(3) . . ?
C7 C6 P 122.6(2) . . ?
C10 C6 Fe 69.44(17) . . ?
C7 C6 Fe 68.38(17) . . ?
P C6 Fe 127.13(17) . . ?
C8 C7 C6 108.4(3) . . ?
C8 C7 Fe 69.99(19) . . ?
C6 C7 Fe 70.55(18) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 125.3 . . ?
C9 C8 C7 108.5(3) . . ?
C9 C8 Fe 70.2(2) . . ?
C7 C8 Fe 69.13(19) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 107.8(3) . . ?
C8 C9 Fe 69.4(2) . . ?
C10 C9 Fe 69.81(19) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 108.6(3) . . ?
C9 C10 Fe 69.55(19) . . ?
C6 C10 Fe 69.74(18) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
Fe C10 H10 126.6 . . ?
C12 C11 C16 109.1(3) . . ?
C12 C11 P 110.3(2) . . ?
C16 C11 P 110.8(2) . . ?
C12 C11 H11 108.9 . . ?
C16 C11 H11 108.9 . . ?
P C11 H11 108.9 . . ?
C13 C12 C11 112.1(3) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 111.8(3) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 110.9(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.9(3) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C11 111.2(3) . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C11 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C22 110.3(3) . . ?
C18 C17 P 110.6(2) . . ?
C22 C17 P 116.2(2) . . ?
C18 C17 H17 106.4 . . ?
C22 C17 H17 106.4 . . ?
P C17 H17 106.4 . . ?
C19 C18 C17 112.0(3) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 111.3(3) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 111.1(3) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.1(3) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C17 C22 C21 111.6(3) . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 118.4(3) . . ?
C24 C23 Sb 122.5(2) . . ?
C28 C23 Sb 118.7(3) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C34 C29 C30 118.7(3) . . ?
C34 C29 Sb 119.6(3) . . ?
C30 C29 Sb 121.6(3) . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.6(3) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_ja47
_database_code_depnum_ccdc_archive 'CCDC 2320742'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H43 B Fe P Sb'
_chemical_formula_sum            'C34 H43 B Fe P Sb'
_chemical_formula_weight         671.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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                   7.5644(3)
_cell_length_b                   13.3295(5)
_cell_length_c                   15.4143(6)
_cell_angle_alpha                100.9860(10)
_cell_angle_beta                 90.3130(10)
_cell_angle_gamma                92.6520(10)
_cell_volume                     1523.94(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9113
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.40

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.436
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_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            28960
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         27.517
_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             7001
_reflns_number_gt                5684
_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)+(0.0384P)²+0.3626P] 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         7001
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Fe Fe 0.58330(4) 0.80058(3) 0.55098(2) 0.01814(8) Uani 1 1 d . . . . .
Sb Sb 0.45968(2) 0.68779(2) 0.74362(2) 0.02471(6) Uani 1 1 d . . . . .
P P 0.71622(8) 0.76124(5) 0.33022(4) 0.01863(13) Uani 1 1 d . . . . .
B B 0.9002(4) 0.8689(2) 0.3477(2) 0.0249(6) Uani 1 1 d . . . . .
H1B H 0.948494 0.870407 0.277463 0.030 Uiso 1 1 d R U . . .
H2B H 0.828694 0.940307 0.373963 0.030 Uiso 1 1 d R U . . .
H3B H 1.003094 0.851707 0.400363 0.030 Uiso 1 1 d R U . . .
C1 C 0.6348(3) 0.77610(19) 0.67657(16) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.6305(3) 0.8830(2) 0.67607(16) 0.0228(5) Uani 1 1 d . . . . .
H2 H 0.552641 0.928879 0.709414 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7620(3) 0.9095(2) 0.61741(16) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.787420 0.975778 0.605025 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8484(3) 0.8188(2) 0.58075(16) 0.0243(5) Uani 1 1 d . . . . .
H4 H 0.942051 0.813937 0.539552 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7705(3) 0.7366(2) 0.61639(16) 0.0228(5) Uani 1 1 d . . . . .
H5 H 0.802718 0.667394 0.602752 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5548(3) 0.76989(18) 0.41634(15) 0.0189(5) Uani 1 1 d . . . . .
C7 C 0.4675(3) 0.6902(2) 0.45345(16) 0.0220(5) Uani 1 1 d . . . . .
H7 H 0.492718 0.619775 0.440742 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3366(3) 0.7352(2) 0.51265(16) 0.0239(5) Uani 1 1 d . . . . .
H8 H 0.259918 0.699806 0.546485 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3401(3) 0.8416(2) 0.51256(16) 0.0244(5) Uani 1 1 d . . . . .
H9 H 0.265840 0.889698 0.545952 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4745(3) 0.8638(2) 0.45368(15) 0.0216(5) Uani 1 1 d . . . . .
H10 H 0.505650 0.929399 0.441222 0.026 Uiso 1 1 calc R U . . .
C11 C 0.5846(3) 0.76335(19) 0.22997(15) 0.0200(5) Uani 1 1 d . . . . .
H11 H 0.666220 0.747953 0.178840 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5163(3) 0.87020(19) 0.22990(16) 0.0237(5) Uani 1 1 d . . . . .
H12A H 0.433908 0.888407 0.279501 0.028 Uiso 1 1 calc R U . . .
H12B H 0.617012 0.921396 0.238585 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4210(4) 0.8727(2) 0.14278(18) 0.0293(6) Uani 1 1 d . . . . .
H13A H 0.373396 0.941071 0.145256 0.035 Uiso 1 1 calc R U . . .
H13B H 0.506653 0.861100 0.093956 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2704(4) 0.7917(2) 0.12408(18) 0.0288(6) Uani 1 1 d . . . . .
H14A H 0.217176 0.792285 0.065378 0.035 Uiso 1 1 calc R U . . .
H14B H 0.177683 0.807957 0.168960 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3351(3) 0.6858(2) 0.12575(17) 0.0265(6) Uani 1 1 d . . . . .
H15A H 0.416432 0.665921 0.075955 0.032 Uiso 1 1 calc R U . . .
H15B H 0.232892 0.635610 0.117832 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4312(3) 0.68268(19) 0.21276(17) 0.0233(5) Uani 1 1 d . . . . .
H16A H 0.477415 0.613923 0.210318 0.028 Uiso 1 1 calc R U . . .
H16B H 0.346711 0.695290 0.262011 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7993(3) 0.63166(19) 0.31462(16) 0.0205(5) Uani 1 1 d . . . . .
H17 H 0.695360 0.581996 0.312256 0.025 Uiso 1 1 calc R U . . .
C18 C 0.8971(4) 0.6062(2) 0.22709(17) 0.0252(5) Uani 1 1 d . . . . .
H18A H 0.994384 0.658206 0.226079 0.030 Uiso 1 1 calc R U . . .
H18B H 0.814348 0.608777 0.177658 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9733(4) 0.5000(2) 0.21401(18) 0.0312(6) Uani 1 1 d . . . . .
H19A H 0.874904 0.447375 0.206913 0.037 Uiso 1 1 calc R U . . .
H19B H 1.043159 0.488596 0.159172 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0905(4) 0.4882(2) 0.29126(19) 0.0333(7) Uani 1 1 d . . . . .
H20A H 1.197232 0.534514 0.293622 0.040 Uiso 1 1 calc R U . . .
H20B H 1.129358 0.417074 0.282344 0.040 Uiso 1 1 calc R U . . .
C21 C 0.9936(4) 0.5127(2) 0.37829(18) 0.0303(6) Uani 1 1 d . . . . .
H21A H 1.075934 0.508917 0.427587 0.036 Uiso 1 1 calc R U . . .
H21B H 0.895186 0.461200 0.378766 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9199(4) 0.6196(2) 0.39203(17) 0.0269(6) Uani 1 1 d . . . . .
H22A H 1.019293 0.671509 0.398112 0.032 Uiso 1 1 calc R U . . .
H22B H 0.851943 0.631721 0.447462 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6338(3) 0.6834(2) 0.85368(16) 0.0232(5) Uani 1 1 d . . . . .
C24 C 0.6037(4) 0.6091(2) 0.90489(16) 0.0246(5) Uani 1 1 d . . . . .
H24 H 0.504854 0.561874 0.892003 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7175(4) 0.6037(2) 0.97496(17) 0.0275(6) Uani 1 1 d . . . . .
H25 H 0.696420 0.552470 1.009412 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8611(4) 0.6725(2) 0.99461(17) 0.0310(6) Uani 1 1 d . . . . .
H26 H 0.938090 0.669062 1.042765 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8923(4) 0.7467(2) 0.94344(18) 0.0323(6) Uani 1 1 d . . . . .
H27 H 0.991188 0.793912 0.956554 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7796(4) 0.7522(2) 0.87337(18) 0.0285(6) Uani 1 1 d . . . . .
H28 H 0.801871 0.803000 0.838637 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3160(3) 0.8165(2) 0.80842(17) 0.0252(5) Uani 1 1 d . . . . .
C30 C 0.3567(4) 0.8692(2) 0.89372(18) 0.0287(6) Uani 1 1 d . . . . .
H30 H 0.450187 0.847697 0.926193 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2616(4) 0.9531(2) 0.93196(19) 0.0316(6) Uani 1 1 d . . . . .
H31 H 0.289730 0.988180 0.990371 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1261(4) 0.9853(2) 0.88455(19) 0.0328(6) Uani 1 1 d . . . . .
H32 H 0.062105 1.043006 0.910138 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0837(4) 0.9330(2) 0.79952(19) 0.0321(6) Uani 1 1 d . . . . .
H33 H -0.009649 0.954589 0.767044 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1780(4) 0.8494(2) 0.76236(18) 0.0287(6) Uani 1 1 d . . . . .
H34 H 0.148119 0.813808 0.704338 0.034 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
Fe C10 2.042(2) . ?
Fe C5 2.043(2) . ?
Fe C6 2.045(2) . ?
Fe C4 2.048(3) . ?
Fe C2 2.050(2) . ?
Fe C7 2.053(2) . ?
Fe C3 2.055(3) . ?
Fe C8 2.057(3) . ?
Fe C9 2.059(2) . ?
Fe C1 2.062(2) . ?
Sb C1 2.132(2) . ?
Sb C23 2.153(3) . ?
Sb C29 2.157(3) . ?
P C6 1.800(2) . ?
P C17 1.838(2) . ?
P C11 1.839(2) . ?
P B 1.932(3) . ?
B H1B 1.1473 . ?
B H2B 1.1256 . ?
B H3B 1.1825 . ?
C1 C2 1.428(4) . ?
C1 C5 1.437(3) . ?
C2 C3 1.426(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.436(3) . ?
C6 C10 1.438(3) . ?
C7 C8 1.424(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.531(3) . ?
C11 C12 1.538(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.527(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.530(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.530(3) . ?
C17 C22 1.535(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.531(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.520(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.390(4) . ?
C23 C28 1.395(4) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.392(4) . ?
C29 C30 1.393(4) . ?
C30 C31 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
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
C10 Fe C5 158.22(10) . . ?
C10 Fe C6 41.19(10) . . ?
C5 Fe C6 122.94(10) . . ?
C10 Fe C4 121.57(10) . . ?
C5 Fe C4 40.67(10) . . ?
C6 Fe C4 107.92(10) . . ?
C10 Fe C2 121.99(10) . . ?
C5 Fe C2 68.40(10) . . ?
C6 Fe C2 159.21(10) . . ?
C4 Fe C2 68.27(10) . . ?
C10 Fe C7 68.74(10) . . ?
C5 Fe C7 109.28(10) . . ?
C6 Fe C7 41.02(10) . . ?
C4 Fe C7 125.47(10) . . ?
C2 Fe C7 157.62(10) . . ?
C10 Fe C3 106.00(10) . . ?
C5 Fe C3 68.48(10) . . ?
C6 Fe C3 123.18(10) . . ?
C4 Fe C3 40.60(10) . . ?
C2 Fe C3 40.65(10) . . ?
C7 Fe C3 161.06(10) . . ?
C10 Fe C8 68.28(11) . . ?
C5 Fe C8 125.24(11) . . ?
C6 Fe C8 68.70(10) . . ?
C4 Fe C8 162.06(11) . . ?
C2 Fe C8 121.27(10) . . ?
C7 Fe C8 40.55(10) . . ?
C3 Fe C8 156.14(10) . . ?
C10 Fe C9 40.65(10) . . ?
C5 Fe C9 160.47(11) . . ?
C6 Fe C9 68.83(10) . . ?
C4 Fe C9 156.55(11) . . ?
C2 Fe C9 106.10(10) . . ?
C7 Fe C9 68.25(10) . . ?
C3 Fe C9 120.37(11) . . ?
C8 Fe C9 40.31(11) . . ?
C10 Fe C1 158.58(10) . . ?
C5 Fe C1 40.99(10) . . ?
C6 Fe C1 158.94(10) . . ?
C4 Fe C1 68.70(10) . . ?
C2 Fe C1 40.64(10) . . ?
C7 Fe C1 122.85(10) . . ?
C3 Fe C1 68.66(10) . . ?
C8 Fe C1 107.75(10) . . ?
C9 Fe C1 122.77(10) . . ?
C1 Sb C23 96.79(10) . . ?
C1 Sb C29 94.96(10) . . ?
C23 Sb C29 96.01(10) . . ?
C6 P C17 106.70(11) . . ?
C6 P C11 104.02(11) . . ?
C17 P C11 105.20(11) . . ?
C6 P B 115.21(12) . . ?
C17 P B 113.98(13) . . ?
C11 P B 110.81(12) . . ?
P B H1B 103.7 . . ?
P B H2B 104.2 . . ?
H1B B H2B 110.0 . . ?
P B H3B 108.3 . . ?
H1B B H3B 118.3 . . ?
H2B B H3B 111.1 . . ?
C2 C1 C5 106.8(2) . . ?
C2 C1 Fe 69.23(14) . . ?
C5 C1 Fe 68.80(14) . . ?
C2 C1 Sb 127.15(18) . . ?
C5 C1 Sb 125.81(19) . . ?
Fe C1 Sb 122.80(12) . . ?
C3 C2 C1 108.9(2) . . ?
C3 C2 Fe 69.87(14) . . ?
C1 C2 Fe 70.13(14) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe C2 H2 126.0 . . ?
C4 C3 C2 107.6(2) . . ?
C4 C3 Fe 69.45(14) . . ?
C2 C3 Fe 69.48(14) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe C3 H3 126.4 . . ?
C5 C4 C3 108.3(2) . . ?
C5 C4 Fe 69.47(14) . . ?
C3 C4 Fe 69.95(14) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 108.4(2) . . ?
C4 C5 Fe 69.86(14) . . ?
C1 C5 Fe 70.21(14) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 125.7 . . ?
C7 C6 C10 107.1(2) . . ?
C7 C6 P 129.70(19) . . ?
C10 C6 P 122.84(19) . . ?
C7 C6 Fe 69.77(13) . . ?
C10 C6 Fe 69.27(13) . . ?
P C6 Fe 131.18(13) . . ?
C8 C7 C6 108.1(2) . . ?
C8 C7 Fe 69.88(14) . . ?
C6 C7 Fe 69.21(14) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.5 . . ?
C9 C8 C7 108.5(2) . . ?
C9 C8 Fe 69.90(14) . . ?
C7 C8 Fe 69.57(14) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.4 . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 Fe 69.79(14) . . ?
C10 C9 Fe 69.05(14) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.3(2) . . ?
C9 C10 Fe 70.30(14) . . ?
C6 C10 Fe 69.54(13) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 125.9 . . ?
C16 C11 C12 110.1(2) . . ?
C16 C11 P 114.33(17) . . ?
C12 C11 P 111.52(17) . . ?
C16 C11 H11 106.8 . . ?
C12 C11 H11 106.8 . . ?
P C11 H11 106.8 . . ?
C13 C12 C11 110.7(2) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.6(2) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.3(2) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.5(2) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 111.0(2) . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C11 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C22 110.5(2) . . ?
C18 C17 P 110.62(17) . . ?
C22 C17 P 111.29(17) . . ?
C18 C17 H17 108.1 . . ?
C22 C17 H17 108.1 . . ?
P C17 H17 108.1 . . ?
C17 C18 C19 111.7(2) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 112.0(2) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 111.4(2) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.2(2) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 111.6(2) . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 119.1(2) . . ?
C24 C23 Sb 119.66(19) . . ?
C28 C23 Sb 121.19(19) . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C34 C29 C30 118.5(3) . . ?
C34 C29 Sb 118.49(19) . . ?
C30 C29 Sb 123.0(2) . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?

_refine_diff_density_max         0.778
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.083

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

data_ja83
_database_code_depnum_ccdc_archive 'CCDC 2320746'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Cl2 Fe P S Sb'
_chemical_formula_sum            'C34 H40 Cl2 Fe P S Sb'
_chemical_formula_weight         760.19

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.8075(5)
_cell_length_b                   12.1508(5)
_cell_length_c                   12.4622(5)
_cell_angle_alpha                85.141(2)
_cell_angle_beta                 67.9560(10)
_cell_angle_gamma                77.2340(10)
_cell_volume                     1616.28(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9268
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.587
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_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            42500
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.460
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7415
_reflns_number_gt                7210
_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)+(0.0208P)²+1.5141P] 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         7415
_refine_ls_number_parameters     417
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0514
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Fe Fe 0.46780(2) 0.65238(2) 0.31721(2) 0.01794(5) Uani 1 1 d . . . . .
Sb Sb 0.15756(2) 0.74742(2) 0.53718(2) 0.02044(4) Uani 1 1 d . . . . .
P P 0.65535(3) 0.68961(3) 0.02771(3) 0.01611(8) Uani 1 1 d . . . . .
S S 0.52018(4) 0.69631(4) -0.02978(4) 0.02316(8) Uani 1 1 d . . . . .
Cl1 Cl 0.15808(4) 0.60914(4) 0.69445(4) 0.02831(9) Uani 1 1 d . . . . .
Cl2 Cl 0.14884(4) 0.87947(4) 0.37884(4) 0.03150(9) Uani 1 1 d . . . . .
C1 C 0.29308(14) 0.63116(14) 0.41866(14) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.38376(15) 0.54323(14) 0.44214(14) 0.0225(3) Uani 1 1 d . . . . .
H2 H 0.393260 0.527426 0.514619 0.027 Uiso 1 1 calc R U . . .
C3 C 0.45690(16) 0.48400(15) 0.33688(15) 0.0252(3) Uani 1 1 d . . . . .
H3 H 0.524593 0.421576 0.326692 0.030 Uiso 1 1 calc R U . . .
C4 C 0.41159(16) 0.53407(16) 0.24895(15) 0.0261(3) Uani 1 1 d . . . . .
H4 H 0.443201 0.510041 0.170694 0.031 Uiso 1 1 calc R U . . .
C5 C 0.31169(16) 0.62544(16) 0.29838(15) 0.0248(3) Uani 1 1 d . . . . .
H5 H 0.265157 0.674334 0.259118 0.030 Uiso 1 1 calc R U . . .
C6 C 0.59925(14) 0.71563(13) 0.18095(13) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.49426(15) 0.80342(14) 0.23859(14) 0.0214(3) Uani 1 1 d . . . . .
H7 H 0.441000 0.850273 0.204433 0.026 Uiso 1 1 calc R U . . .
C8 C 0.48399(16) 0.80794(15) 0.35573(14) 0.0250(3) Uani 1 1 d . . . . .
H8 H 0.423205 0.858948 0.413003 0.030 Uiso 1 1 calc R U . . .
C9 C 0.58030(16) 0.72300(16) 0.37236(15) 0.0256(3) Uani 1 1 d . . . . .
H9 H 0.594529 0.707214 0.442753 0.031 Uiso 1 1 calc R U . . .
C10 C 0.65177(15) 0.66568(14) 0.26530(14) 0.0212(3) Uani 1 1 d . . . . .
H10 H 0.721844 0.605084 0.251905 0.025 Uiso 1 1 calc R U . . .
C11 C 0.77123(14) 0.55629(13) -0.00131(13) 0.0181(3) Uani 1 1 d . . . . .
H11 H 0.832757 0.561401 0.034563 0.022 Uiso 1 1 calc R U . . .
C12 C 0.71310(15) 0.45396(13) 0.05195(14) 0.0214(3) Uani 1 1 d . . . . .
H12A H 0.670904 0.464379 0.136727 0.026 Uiso 1 1 calc R U . . .
H12B H 0.649405 0.448579 0.019952 0.026 Uiso 1 1 calc R U . . .
C13 C 0.81178(16) 0.34457(14) 0.02696(15) 0.0243(3) Uani 1 1 d . . . . .
H13A H 0.869620 0.346350 0.066999 0.029 Uiso 1 1 calc R U . . .
H13B H 0.770431 0.280002 0.058138 0.029 Uiso 1 1 calc R U . . .
C14 C 0.88607(17) 0.32741(14) -0.10231(15) 0.0258(3) Uani 1 1 d . . . . .
H14A H 0.953861 0.259690 -0.114335 0.031 Uiso 1 1 calc R U . . .
H14B H 0.830612 0.314376 -0.140890 0.031 Uiso 1 1 calc R U . . .
C15 C 0.94209(17) 0.42950(15) -0.15677(15) 0.0279(4) Uani 1 1 d . . . . .
H15A H 0.983586 0.418283 -0.241500 0.033 Uiso 1 1 calc R U . . .
H15B H 1.006313 0.435998 -0.125883 0.033 Uiso 1 1 calc R U . . .
C16 C 0.84318(16) 0.53902(14) -0.13245(14) 0.0242(3) Uani 1 1 d . . . . .
H16A H 0.783991 0.536260 -0.170712 0.029 Uiso 1 1 calc R U . . .
H16B H 0.883994 0.603630 -0.165128 0.029 Uiso 1 1 calc R U . . .
C17 C 0.74488(14) 0.79999(13) -0.03885(14) 0.0188(3) Uani 1 1 d . . . . .
H17 H 0.777149 0.788052 -0.124413 0.023 Uiso 1 1 calc R U . . .
C18 C 0.85915(15) 0.79411(14) -0.00681(16) 0.0246(3) Uani 1 1 d . . . . .
H18A H 0.913366 0.718047 -0.024711 0.029 Uiso 1 1 calc R U . . .
H18B H 0.831944 0.807216 0.077301 0.029 Uiso 1 1 calc R U . . .
C19 C 0.93306(17) 0.88331(15) -0.07462(18) 0.0303(4) Uani 1 1 d . . . . .
H19A H 1.004013 0.881062 -0.049874 0.036 Uiso 1 1 calc R U . . .
H19B H 0.967473 0.865227 -0.158210 0.036 Uiso 1 1 calc R U . . .
C20 C 0.85151(18) 1.00193(15) -0.05547(18) 0.0317(4) Uani 1 1 d . . . . .
H20A H 0.827003 1.024301 0.026008 0.038 Uiso 1 1 calc R U . . .
H20B H 0.900305 1.055878 -0.105699 0.038 Uiso 1 1 calc R U . . .
C21 C 0.73459(17) 1.00815(15) -0.08225(16) 0.0288(4) Uani 1 1 d . . . . .
H21A H 0.758693 0.997452 -0.166388 0.035 Uiso 1 1 calc R U . . .
H21B H 0.680458 1.083973 -0.061551 0.035 Uiso 1 1 calc R U . . .
C22 C 0.66131(15) 0.91879(14) -0.01599(15) 0.0236(3) Uani 1 1 d . . . . .
H22A H 0.589862 0.921765 -0.040219 0.028 Uiso 1 1 calc R U . . .
H22B H 0.627829 0.935053 0.067965 0.028 Uiso 1 1 calc R U . . .
C23 C -0.0258(10) 0.7343(9) 0.5669(10) 0.0180(14) Uani 0.617(14) 1 d . U P A 1
C24 C -0.1242(10) 0.8176(8) 0.6380(7) 0.0267(15) Uani 0.617(14) 1 d . U P A 1
H24 H -0.107552 0.876559 0.671627 0.032 Uiso 0.617(14) 1 calc R U P A 1
C25 C -0.2483(7) 0.8094(8) 0.6568(8) 0.0269(13) Uani 0.617(14) 1 d . U P A 1
H25 H -0.316215 0.865543 0.701133 0.032 Uiso 0.617(14) 1 calc R U P A 1
C26 C -0.2713(10) 0.7194(8) 0.6107(9) 0.0300(16) Uani 0.617(14) 1 d . U P A 1
H26 H -0.354083 0.708028 0.632375 0.036 Uiso 0.617(14) 1 calc R U P A 1
C27 C -0.1750(4) 0.6492(4) 0.5353(7) 0.0381(12) Uani 0.617(14) 1 d . U P A 1
H27 H -0.191144 0.594669 0.495593 0.046 Uiso 0.617(14) 1 calc R U P A 1
C28 C -0.0515(4) 0.6551(4) 0.5144(6) 0.0352(12) Uani 0.617(14) 1 d . U P A 1
H28 H 0.015045 0.602875 0.462734 0.042 Uiso 0.617(14) 1 calc R U P A 1
C23A C -0.0373(18) 0.7509(15) 0.5819(17) 0.024(3) Uani 0.383(14) 1 d . U P A 2
C24A C -0.1260(17) 0.8343(14) 0.6164(12) 0.028(3) Uani 0.383(14) 1 d . U P A 2
H24A H -0.105536 0.904372 0.622074 0.033 Uiso 0.383(14) 1 calc R U P A 2
C25A C -0.2481(18) 0.8327(15) 0.6460(17) 0.044(4) Uani 0.383(14) 1 d . U P A 2
H25A H -0.311592 0.896976 0.678441 0.053 Uiso 0.383(14) 1 calc R U P A 2
C26A C -0.2749(17) 0.7386(14) 0.6281(15) 0.036(3) Uani 0.383(14) 1 d . U P A 2
H26A H -0.359552 0.738027 0.641667 0.043 Uiso 0.383(14) 1 calc R U P A 2
C27A C -0.1819(6) 0.6341(7) 0.5883(10) 0.0379(19) Uani 0.383(14) 1 d . U P A 2
H27A H -0.204167 0.566742 0.576703 0.046 Uiso 0.383(14) 1 calc R U P A 2
C28A C -0.0590(6) 0.6393(6) 0.5683(10) 0.0379(18) Uani 0.383(14) 1 d . U P A 2
H28A H 0.006845 0.574637 0.547161 0.046 Uiso 0.383(14) 1 calc R U P A 2
C29 C 0.20844(16) 0.86447(15) 0.61872(15) 0.0262(3) Uani 1 1 d . . . . .
C30 C 0.28678(18) 0.82469(18) 0.67947(17) 0.0328(4) Uani 1 1 d . . . . .
H30 H 0.311506 0.745873 0.689765 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3287(2) 0.9008(2) 0.72503(19) 0.0451(5) Uani 1 1 d . . . . .
H31 H 0.383708 0.874341 0.765303 0.054 Uiso 1 1 calc R U . . .
C32 C 0.2897(3) 1.0159(2) 0.7114(2) 0.0503(6) Uani 1 1 d . . . . .
H32 H 0.319079 1.068103 0.741806 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2090(3) 1.0550(2) 0.6544(2) 0.0504(6) Uani 1 1 d . . . . .
H33 H 0.180644 1.133860 0.648042 0.060 Uiso 1 1 calc R U . . .
C34 C 0.1686(2) 0.97927(17) 0.60583(18) 0.0366(4) Uani 1 1 d . . . . .
H34 H 0.114552 1.005958 0.564576 0.044 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
Fe C1 2.0355(15) . ?
Fe C7 2.0359(16) . ?
Fe C5 2.0407(16) . ?
Fe C6 2.0520(15) . ?
Fe C8 2.0548(17) . ?
Fe C2 2.0590(16) . ?
Fe C10 2.0605(16) . ?
Fe C9 2.0645(16) . ?
Fe C3 2.0664(17) . ?
Fe C4 2.0697(17) . ?
Sb C1 2.0780(16) . ?
Sb C23 2.095(12) . ?
Sb C29 2.1205(18) . ?
Sb C23A 2.15(2) . ?
Sb Cl2 2.4539(4) . ?
Sb Cl1 2.4720(4) . ?
P C6 1.8016(16) . ?
P C11 1.8372(16) . ?
P C17 1.8396(16) . ?
P S 1.9643(5) . ?
C1 C2 1.432(2) . ?
C1 C5 1.437(2) . ?
C2 C3 1.421(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.438(2) . ?
C6 C10 1.440(2) . ?
C7 C8 1.424(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.534(2) . ?
C11 C16 1.541(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.528(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.530(2) . ?
C17 C22 1.539(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.536(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.523(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.354(13) . ?
C23 C24 1.421(13) . ?
C24 C25 1.419(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.345(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C23A C24A 1.25(2) . ?
C23A C28A 1.47(2) . ?
C24A C25A 1.35(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.31(2) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.465(19) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.393(10) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29 C34 1.386(3) . ?
C29 C30 1.389(3) . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(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
C1 Fe C7 120.22(7) . . ?
C1 Fe C5 41.27(6) . . ?
C7 Fe C5 105.01(7) . . ?
C1 Fe C6 155.98(6) . . ?
C7 Fe C6 41.19(6) . . ?
C5 Fe C6 119.61(6) . . ?
C1 Fe C8 107.19(7) . . ?
C7 Fe C8 40.73(7) . . ?
C5 Fe C8 122.73(7) . . ?
C6 Fe C8 68.69(6) . . ?
C1 Fe C2 40.93(6) . . ?
C7 Fe C2 157.18(7) . . ?
C5 Fe C2 69.04(7) . . ?
C6 Fe C2 161.01(7) . . ?
C8 Fe C2 122.79(7) . . ?
C1 Fe C10 161.41(6) . . ?
C7 Fe C10 68.86(7) . . ?
C5 Fe C10 156.53(7) . . ?
C6 Fe C10 40.98(6) . . ?
C8 Fe C10 68.20(7) . . ?
C2 Fe C10 125.19(7) . . ?
C1 Fe C9 124.57(7) . . ?
C7 Fe C9 68.47(7) . . ?
C5 Fe C9 160.24(7) . . ?
C6 Fe C9 68.55(6) . . ?
C8 Fe C9 40.40(7) . . ?
C2 Fe C9 109.34(7) . . ?
C10 Fe C9 40.41(7) . . ?
C1 Fe C3 68.12(7) . . ?
C7 Fe C3 159.66(7) . . ?
C5 Fe C3 68.18(7) . . ?
C6 Fe C3 124.09(7) . . ?
C8 Fe C3 158.99(7) . . ?
C2 Fe C3 40.30(7) . . ?
C10 Fe C3 109.32(7) . . ?
C9 Fe C3 124.16(7) . . ?
C1 Fe C4 68.18(7) . . ?
C7 Fe C4 122.26(7) . . ?
C5 Fe C4 40.19(7) . . ?
C6 Fe C4 106.66(6) . . ?
C8 Fe C4 158.83(8) . . ?
C2 Fe C4 68.16(7) . . ?
C10 Fe C4 122.68(7) . . ?
C9 Fe C4 158.99(8) . . ?
C3 Fe C4 40.41(7) . . ?
C1 Sb C23 114.0(3) . . ?
C1 Sb C29 120.79(6) . . ?
C23 Sb C29 125.2(3) . . ?
C1 Sb C23A 121.0(5) . . ?
C29 Sb C23A 118.3(5) . . ?
C1 Sb Cl2 90.11(5) . . ?
C23 Sb Cl2 88.5(3) . . ?
C29 Sb Cl2 92.07(5) . . ?
C23A Sb Cl2 88.5(5) . . ?
C1 Sb Cl1 89.53(5) . . ?
C23 Sb Cl1 88.8(3) . . ?
C29 Sb Cl1 90.87(5) . . ?
C23A Sb Cl1 88.9(5) . . ?
Cl2 Sb Cl1 176.765(16) . . ?
C6 P C11 107.18(7) . . ?
C6 P C17 104.40(7) . . ?
C11 P C17 105.37(7) . . ?
C6 P S 112.96(5) . . ?
C11 P S 114.84(5) . . ?
C17 P S 111.29(5) . . ?
C2 C1 C5 108.17(15) . . ?
C2 C1 Fe 70.42(9) . . ?
C5 C1 Fe 69.56(9) . . ?
C2 C1 Sb 126.25(12) . . ?
C5 C1 Sb 125.58(12) . . ?
Fe C1 Sb 125.69(8) . . ?
C3 C2 C1 107.28(15) . . ?
C3 C2 Fe 70.13(9) . . ?
C1 C2 Fe 68.65(9) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe C2 H2 126.4 . . ?
C2 C3 C4 108.56(15) . . ?
C2 C3 Fe 69.57(9) . . ?
C4 C3 Fe 69.92(10) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 126.4 . . ?
C5 C4 C3 108.25(15) . . ?
C5 C4 Fe 68.80(9) . . ?
C3 C4 Fe 69.67(10) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 127.2 . . ?
C4 C5 C1 107.73(15) . . ?
C4 C5 Fe 71.01(9) . . ?
C1 C5 Fe 69.17(9) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 125.3 . . ?
C7 C6 C10 107.21(14) . . ?
C7 C6 P 123.03(12) . . ?
C10 C6 P 129.50(12) . . ?
C7 C6 Fe 68.80(9) . . ?
C10 C6 Fe 69.82(9) . . ?
P C6 Fe 130.86(8) . . ?
C8 C7 C6 108.14(15) . . ?
C8 C7 Fe 70.35(10) . . ?
C6 C7 Fe 70.01(9) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 125.3 . . ?
C9 C8 C7 108.32(15) . . ?
C9 C8 Fe 70.17(10) . . ?
C7 C8 Fe 68.92(9) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.6 . . ?
C8 C9 C10 108.26(15) . . ?
C8 C9 Fe 69.43(9) . . ?
C10 C9 Fe 69.64(9) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 108.06(15) . . ?
C9 C10 Fe 69.95(9) . . ?
C6 C10 Fe 69.19(9) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 126.5 . . ?
C12 C11 C16 110.19(13) . . ?
C12 C11 P 112.66(11) . . ?
C16 C11 P 110.73(11) . . ?
C12 C11 H11 107.7 . . ?
C16 C11 H11 107.7 . . ?
P C11 H11 107.7 . . ?
C13 C12 C11 111.43(13) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.92(14) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 111.33(14) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 112.04(14) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C11 110.85(14) . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 110.67(13) . . ?
C18 C17 P 114.58(11) . . ?
C22 C17 P 111.83(11) . . ?
C18 C17 H17 106.4 . . ?
C22 C17 H17 106.4 . . ?
P C17 H17 106.4 . . ?
C17 C18 C19 110.33(14) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.75(15) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 111.71(15) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 111.95(14) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C17 110.96(13) . . ?
C21 C22 H22A 109.4 . . ?
C17 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C24 120.1(10) . . ?
C28 C23 Sb 122.1(6) . . ?
C24 C23 Sb 117.6(9) . . ?
C25 C24 C23 117.5(10) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.3(8) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.2(5) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 120.7(6) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C24A C23A C28A 121.4(18) . . ?
C24A C23A Sb 127.1(16) . . ?
C28A C23A Sb 111.5(10) . . ?
C23A C24A C25A 125.4(19) . . ?
C23A C24A H24A 117.3 . . ?
C25A C24A H24A 117.3 . . ?
C26A C25A C24A 117.0(17) . . ?
C26A C25A H25A 121.5 . . ?
C24A C25A H25A 121.5 . . ?
C25A C26A C27A 123.7(16) . . ?
C25A C26A H26A 118.1 . . ?
C27A C26A H26A 118.1 . . ?
C28A C27A C26A 116.1(9) . . ?
C28A C27A H27A 122.0 . . ?
C26A C27A H27A 122.0 . . ?
C27A C28A C23A 115.9(10) . . ?
C27A C28A H28A 122.0 . . ?
C23A C28A H28A 122.0 . . ?
C34 C29 C30 120.93(18) . . ?
C34 C29 Sb 119.77(14) . . ?
C30 C29 Sb 119.21(14) . . ?
C31 C30 C29 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.6(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 118.9(2) . . ?
C29 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_ja49
_database_code_depnum_ccdc_archive 'CCDC 2320747'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Au Cl3 Fe P Sb'
_chemical_formula_sum            'C34 H40 Au Cl3 Fe P Sb'
_chemical_formula_weight         960.54

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'
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'
P P 0.1023 0.0942 '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                   9.1763(4)
_cell_length_b                   14.8320(6)
_cell_length_c                   24.8388(10)
_cell_angle_alpha                97.404(2)
_cell_angle_beta                 93.523(2)
_cell_angle_gamma                90.020(2)
_cell_volume                     3346.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9139
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    5.914
_shelx_estimated_absorpt_T_min   0.400
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.85
_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            64551
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_max         27.493
_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             15313
_reflns_number_gt                14085
_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 V8.40B (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)+(0.0001P)²+22.3332P] 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         15313
_refine_ls_number_parameters     729
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.206
_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
Au1 Au 0.54637(2) 0.71652(2) 0.33668(2) 0.02422(5) Uani 1 1 d . . . . .
Fe1 Fe 0.26831(9) 0.59698(5) 0.21399(3) 0.02269(17) Uani 1 1 d . . . . .
Sb1 Sb 0.48669(4) 0.41813(2) 0.13779(2) 0.01617(7) Uani 1 1 d . . . . .
P1 P 0.30776(15) 0.70500(10) 0.34705(6) 0.0213(3) Uani 1 1 d . . . . .
Cl1 Cl 0.59262(15) 0.42204(10) 0.23070(5) 0.0265(3) Uani 1 1 d . . . . .
Cl2 Cl 0.38008(15) 0.42030(10) 0.04395(5) 0.0253(3) Uani 1 1 d . . . . .
Cl3 Cl 0.79210(15) 0.71581(10) 0.32354(6) 0.0316(3) Uani 1 1 d . . . . .
C1 C 0.4104(6) 0.5507(4) 0.1570(2) 0.0219(11) Uani 1 1 d . . . . .
C2 C 0.4769(9) 0.6168(5) 0.1965(3) 0.0448(19) Uani 1 1 d . . . . .
H2 H 0.559338 0.607975 0.220218 0.054 Uiso 1 1 calc R U . . .
C3 C 0.3991(8) 0.6994(4) 0.1946(3) 0.0375(17) Uani 1 1 d . . . . .
H3 H 0.422169 0.755799 0.216258 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2808(8) 0.6829(4) 0.1548(3) 0.0365(16) Uani 1 1 d . . . . .
H4 H 0.210652 0.726329 0.145549 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2854(7) 0.5911(4) 0.1315(2) 0.0282(13) Uani 1 1 d . . . . .
H5 H 0.218705 0.561439 0.104108 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2222(6) 0.6231(4) 0.2945(2) 0.0226(11) Uani 1 1 d . . . . .
C7 C 0.0938(6) 0.6358(4) 0.2600(2) 0.0228(11) Uani 1 1 d . . . . .
H7 H 0.040134 0.690477 0.259445 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0620(7) 0.5520(4) 0.2270(3) 0.0305(13) Uani 1 1 d . . . . .
H8 H -0.017459 0.540816 0.200552 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1677(7) 0.4879(4) 0.2398(3) 0.0302(13) Uani 1 1 d . . . . .
H9 H 0.171003 0.426254 0.223900 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2687(7) 0.5316(4) 0.2809(2) 0.0268(12) Uani 1 1 d . . . . .
H10 H 0.352314 0.504612 0.296427 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2736(6) 0.6619(4) 0.4114(2) 0.0239(12) Uani 1 1 d . . . . .
H11 H 0.314168 0.708410 0.441280 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3542(8) 0.5728(4) 0.4181(3) 0.0367(15) Uani 1 1 d . . . . .
H12A H 0.317060 0.524058 0.389532 0.044 Uiso 1 1 calc R U . . .
H12B H 0.459891 0.581041 0.414148 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3300(8) 0.5457(4) 0.4745(3) 0.0369(15) Uani 1 1 d . . . . .
H13A H 0.380663 0.487747 0.478436 0.044 Uiso 1 1 calc R U . . .
H13B H 0.372967 0.592875 0.502802 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1698(8) 0.5346(5) 0.4828(3) 0.0419(17) Uani 1 1 d . . . . .
H14A H 0.157629 0.519048 0.519842 0.050 Uiso 1 1 calc R U . . .
H14B H 0.127915 0.484272 0.456264 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0901(7) 0.6217(5) 0.4754(3) 0.0391(16) Uani 1 1 d . . . . .
H15A H 0.125724 0.670119 0.504400 0.047 Uiso 1 1 calc R U . . .
H15B H -0.015442 0.612510 0.479235 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1113(6) 0.6526(4) 0.4199(2) 0.0284(13) Uani 1 1 d . . . . .
H16A H 0.065698 0.607761 0.390764 0.034 Uiso 1 1 calc R U . . .
H16B H 0.062955 0.711825 0.417851 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1983(6) 0.8091(4) 0.3477(2) 0.0213(11) Uani 1 1 d . . . . .
H17 H 0.092890 0.791135 0.345389 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2294(6) 0.8737(4) 0.4008(2) 0.0242(12) Uani 1 1 d . . . . .
H18A H 0.211480 0.841247 0.432246 0.029 Uiso 1 1 calc R U . . .
H18B H 0.333249 0.892875 0.403877 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1337(7) 0.9566(4) 0.4024(2) 0.0311(13) Uani 1 1 d . . . . .
H19A H 0.156634 0.997134 0.436771 0.037 Uiso 1 1 calc R U . . .
H19B H 0.030081 0.937667 0.401600 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1565(7) 1.0085(4) 0.3543(2) 0.0314(14) Uani 1 1 d . . . . .
H20A H 0.087175 1.059670 0.354791 0.038 Uiso 1 1 calc R U . . .
H20B H 0.256858 1.033942 0.357458 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1329(7) 0.9458(4) 0.3007(2) 0.0285(13) Uani 1 1 d . . . . .
H21A H 0.028373 0.928395 0.295046 0.034 Uiso 1 1 calc R U . . .
H21B H 0.157800 0.979270 0.270452 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2247(6) 0.8601(4) 0.2993(2) 0.0241(12) Uani 1 1 d . . . . .
H22A H 0.329374 0.876673 0.300036 0.029 Uiso 1 1 calc R U . . .
H22B H 0.199869 0.819704 0.265005 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6987(5) 0.4032(3) 0.1082(2) 0.0198(11) Uani 1 1 d . . . . .
C24 C 0.8082(6) 0.3594(4) 0.1370(2) 0.0240(12) Uani 1 1 d . . . . .
H24 H 0.786522 0.332742 0.168440 0.029 Uiso 1 1 calc R U . . .
C25 C 0.9478(6) 0.3557(4) 0.1189(3) 0.0326(14) Uani 1 1 d . . . . .
H25 H 1.022680 0.326907 0.138516 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9806(6) 0.3931(4) 0.0729(3) 0.0328(14) Uani 1 1 d . . . . .
H26 H 1.077164 0.390274 0.061025 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8710(6) 0.4348(4) 0.0440(3) 0.0308(13) Uani 1 1 d . . . . .
H27 H 0.892665 0.460145 0.012153 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7309(6) 0.4397(4) 0.0615(2) 0.0260(12) Uani 1 1 d . . . . .
H28 H 0.656423 0.468057 0.041540 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3570(6) 0.3012(4) 0.1453(2) 0.0220(11) Uani 1 1 d . . . . .
C30 C 0.3006(6) 0.2463(4) 0.0989(3) 0.0277(13) Uani 1 1 d . . . . .
H30 H 0.319688 0.260603 0.063734 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2166(6) 0.1709(4) 0.1044(3) 0.0352(15) Uani 1 1 d . . . . .
H31 H 0.179720 0.132513 0.072929 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2436(6) 0.2049(4) 0.2016(3) 0.0349(15) Uani 1 1 d . . . . .
H33 H 0.224664 0.190264 0.236662 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1859(7) 0.1512(4) 0.1557(3) 0.0390(17) Uani 1 1 d . . . . .
H32 H 0.125242 0.100632 0.159241 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3290(6) 0.2802(4) 0.1967(3) 0.0299(13) Uani 1 1 d . . . . .
H34 H 0.368357 0.317229 0.228264 0.036 Uiso 1 1 calc R U . . .
Au2 Au 0.42067(2) -0.05382(2) 0.13332(2) 0.01759(5) Uani 1 1 d . . . . .
Fe2 Fe 0.70133(9) 0.06087(5) 0.26427(3) 0.01923(16) Uani 1 1 d . . . . .
Sb2 Sb 0.60352(4) 0.20051(3) 0.39188(2) 0.02348(8) Uani 1 1 d . . . . .
P2 P 0.65672(14) -0.02283(9) 0.12599(5) 0.0161(3) Uani 1 1 d . . . . .
Cl21 Cl 0.3994(2) 0.25720(13) 0.33695(8) 0.0523(5) Uani 1 1 d . . . . .
Cl22 Cl 0.80167(17) 0.14540(11) 0.45027(6) 0.0347(3) Uani 1 1 d . . . . .
Cl23 Cl 0.18098(13) -0.08770(9) 0.14478(6) 0.0227(3) Uani 1 1 d . . . . .
C51 C 0.6127(6) 0.0806(4) 0.3379(2) 0.0231(11) Uani 1 1 d . . . . .
C52 C 0.5040(7) 0.0471(4) 0.2955(2) 0.0305(14) Uani 1 1 d . . . . .
H52 H 0.416675 0.076426 0.285008 0.037 Uiso 1 1 calc R U . . .
C53 C 0.5551(8) -0.0384(4) 0.2730(3) 0.0354(15) Uani 1 1 d . . . . .
H53 H 0.505528 -0.077009 0.244139 0.042 Uiso 1 1 calc R U . . .
C54 C 0.6883(8) -0.0584(4) 0.2988(2) 0.0359(16) Uani 1 1 d . . . . .
H54 H 0.743630 -0.112026 0.290647 0.043 Uiso 1 1 calc R U . . .
C55 C 0.7261(7) 0.0151(4) 0.3392(2) 0.0284(13) Uani 1 1 d . . . . .
H55 H 0.811715 0.020099 0.363003 0.034 Uiso 1 1 calc R U . . .
C56 C 0.7297(6) 0.0555(3) 0.1829(2) 0.0181(10) Uani 1 1 d . . . . .
C57 C 0.8677(6) 0.0518(4) 0.2124(2) 0.0206(11) Uani 1 1 d . . . . .
H57 H 0.936522 0.003986 0.207763 0.025 Uiso 1 1 calc R U . . .
C58 C 0.8835(6) 0.1327(4) 0.2501(2) 0.0235(11) Uani 1 1 d . . . . .
H58 H 0.965025 0.148133 0.275037 0.028 Uiso 1 1 calc R U . . .
C59 C 0.7572(6) 0.1861(4) 0.2441(2) 0.0230(11) Uani 1 1 d . . . . .
H59 H 0.739362 0.243700 0.264038 0.028 Uiso 1 1 calc R U . . .
C60 C 0.6625(6) 0.1385(4) 0.2030(2) 0.0205(11) Uani 1 1 d . . . . .
H60 H 0.569310 0.158617 0.190897 0.025 Uiso 1 1 calc R U . . .
C61 C 0.6903(5) 0.0335(4) 0.0663(2) 0.0171(10) Uani 1 1 d . . . . .
H61 H 0.662420 -0.010977 0.033568 0.021 Uiso 1 1 calc R U . . .
C62 C 0.5919(6) 0.1168(4) 0.0632(2) 0.0234(12) Uani 1 1 d . . . . .
H62A H 0.488558 0.098166 0.064100 0.028 Uiso 1 1 calc R U . . .
H62B H 0.615541 0.162495 0.095232 0.028 Uiso 1 1 calc R U . . .
C63 C 0.6116(6) 0.1599(4) 0.0111(2) 0.0237(12) Uani 1 1 d . . . . .
H63A H 0.574120 0.117538 -0.020819 0.028 Uiso 1 1 calc R U . . .
H63B H 0.554015 0.216465 0.012111 0.028 Uiso 1 1 calc R U . . .
C64 C 0.7718(6) 0.1818(4) 0.0050(2) 0.0222(11) Uani 1 1 d . . . . .
H64A H 0.781978 0.203195 -0.030720 0.027 Uiso 1 1 calc R U . . .
H64B H 0.804669 0.231606 0.033661 0.027 Uiso 1 1 calc R U . . .
C65 C 0.8683(6) 0.0998(4) 0.0094(2) 0.0243(12) Uani 1 1 d . . . . .
H65A H 0.971591 0.117809 0.007575 0.029 Uiso 1 1 calc R U . . .
H65B H 0.843371 0.052758 -0.021917 0.029 Uiso 1 1 calc R U . . .
C66 C 0.8505(5) 0.0596(4) 0.0621(2) 0.0209(11) Uani 1 1 d . . . . .
H66A H 0.882614 0.104680 0.093561 0.025 Uiso 1 1 calc R U . . .
H66B H 0.912442 0.005085 0.062953 0.025 Uiso 1 1 calc R U . . .
C67 C 0.7744(5) -0.1229(3) 0.1219(2) 0.0174(10) Uani 1 1 d . . . . .
H67 H 0.877940 -0.100818 0.127162 0.021 Uiso 1 1 calc R U . . .
C68 C 0.7570(6) -0.1820(4) 0.0661(2) 0.0234(11) Uani 1 1 d . . . . .
H68A H 0.654554 -0.203313 0.059010 0.028 Uiso 1 1 calc R U . . .
H68B H 0.780520 -0.145269 0.037124 0.028 Uiso 1 1 calc R U . . .
C69 C 0.8581(7) -0.2636(4) 0.0648(2) 0.0283(13) Uani 1 1 d . . . . .
H69A H 0.842435 -0.302145 0.029301 0.034 Uiso 1 1 calc R U . . .
H69B H 0.960796 -0.242004 0.068355 0.034 Uiso 1 1 calc R U . . .
C70 C 0.8320(7) -0.3200(4) 0.1101(3) 0.0314(13) Uani 1 1 d . . . . .
H70A H 0.903616 -0.369980 0.109198 0.038 Uiso 1 1 calc R U . . .
H70B H 0.733017 -0.347370 0.104248 0.038 Uiso 1 1 calc R U . . .
C71 C 0.8463(6) -0.2625(4) 0.1655(2) 0.0262(12) Uani 1 1 d . . . . .
H71A H 0.820857 -0.299981 0.193834 0.031 Uiso 1 1 calc R U . . .
H71B H 0.948855 -0.241808 0.173460 0.031 Uiso 1 1 calc R U . . .
C72 C 0.7473(6) -0.1803(4) 0.1676(2) 0.0249(12) Uani 1 1 d . . . . .
H72A H 0.764361 -0.142258 0.203181 0.030 Uiso 1 1 calc R U . . .
H72B H 0.644109 -0.200955 0.164191 0.030 Uiso 1 1 calc R U . . .
C73A C 0.4661(8) 0.1942(5) 0.4570(3) 0.0305(16) Uani 0.680(8) 1 d G U P A 1
C74A C 0.3870(9) 0.2693(4) 0.4777(3) 0.045(2) Uani 0.680(8) 1 d G U P A 1
H74A H 0.395957 0.325279 0.463327 0.054 Uiso 0.680(8) 1 calc R U P A 1
C75A C 0.2947(9) 0.2626(5) 0.5193(4) 0.060(3) Uani 0.680(8) 1 d G U P A 1
H75A H 0.240667 0.313958 0.533480 0.072 Uiso 0.680(8) 1 calc R U P A 1
C76A C 0.2816(9) 0.1807(6) 0.5403(3) 0.054(3) Uani 0.680(8) 1 d G U P A 1
H76A H 0.218559 0.176122 0.568825 0.065 Uiso 0.680(8) 1 calc R U P A 1
C77A C 0.3607(10) 0.1056(5) 0.5197(3) 0.060(3) Uani 0.680(8) 1 d G U P A 1
H77A H 0.351742 0.049607 0.534018 0.072 Uiso 0.680(8) 1 calc R U P A 1
C78A C 0.4530(9) 0.1123(4) 0.4780(3) 0.044(3) Uani 0.680(8) 1 d G U P A 1
H78A H 0.507033 0.060926 0.463864 0.053 Uiso 0.680(8) 1 calc R U P A 1
C73B C 0.4543(17) 0.2035(12) 0.4523(6) 0.0305(16) Uani 0.320(8) 1 d G U P A 2
C74B C 0.3313(19) 0.2578(11) 0.4501(7) 0.045(2) Uani 0.320(8) 1 d G U P A 2
H74B H 0.319687 0.297582 0.423045 0.054 Uiso 0.320(8) 1 calc R U P A 2
C75B C 0.2252(17) 0.2540(12) 0.4873(8) 0.060(3) Uani 0.320(8) 1 d G U P A 2
H75B H 0.141099 0.291203 0.485794 0.072 Uiso 0.320(8) 1 calc R U P A 2
C76B C 0.2421(18) 0.1959(14) 0.5269(7) 0.054(3) Uani 0.320(8) 1 d G U P A 2
H76B H 0.169578 0.193284 0.552339 0.065 Uiso 0.320(8) 1 calc R U P A 2
C77B C 0.365(2) 0.1415(13) 0.5291(7) 0.060(3) Uani 0.320(8) 1 d G U P A 2
H77B H 0.376645 0.101743 0.556137 0.072 Uiso 0.320(8) 1 calc R U P A 2
C78B C 0.4712(17) 0.1453(12) 0.4918(8) 0.044(3) Uani 0.320(8) 1 d G U P A 2
H78B H 0.555235 0.108120 0.493389 0.053 Uiso 0.320(8) 1 calc R U P A 2
C79A C 0.7446(8) 0.3095(5) 0.3791(4) 0.0253(18) Uani 0.680(8) 1 d G U P A 1
C80A C 0.8911(8) 0.2912(4) 0.3717(4) 0.033(2) Uani 0.680(8) 1 d G U P A 1
H80A H 0.930045 0.233829 0.377990 0.040 Uiso 0.680(8) 1 calc R U P A 1
C81A C 0.9806(7) 0.3567(5) 0.3552(4) 0.042(2) Uani 0.680(8) 1 d G U P A 1
H81A H 1.080733 0.344179 0.350173 0.051 Uiso 0.680(8) 1 calc R U P A 1
C82A C 0.9236(8) 0.4406(5) 0.3460(3) 0.039(2) Uani 0.680(8) 1 d G U P A 1
H82A H 0.984790 0.485382 0.334720 0.047 Uiso 0.680(8) 1 calc R U P A 1
C83A C 0.7771(9) 0.4589(4) 0.3534(3) 0.039(2) Uani 0.680(8) 1 d G U P A 1
H83A H 0.738158 0.516235 0.347083 0.047 Uiso 0.680(8) 1 calc R U P A 1
C84A C 0.6876(7) 0.3934(5) 0.3699(4) 0.037(2) Uani 0.680(8) 1 d G U P A 1
H84A H 0.587467 0.405885 0.374899 0.044 Uiso 0.680(8) 1 calc R U P A 1
C79B C 0.7097(19) 0.3182(11) 0.3782(10) 0.0253(18) Uani 0.320(8) 1 d G U P A 2
C80B C 0.8574(19) 0.3100(10) 0.3692(10) 0.033(2) Uani 0.320(8) 1 d G U P A 2
H80B H 0.905905 0.254291 0.372785 0.040 Uiso 0.320(8) 1 calc R U P A 2
C81B C 0.9343(16) 0.3833(12) 0.3550(8) 0.042(2) Uani 0.320(8) 1 d G U P A 2
H81B H 1.035222 0.377733 0.348937 0.051 Uiso 0.320(8) 1 calc R U P A 2
C82B C 0.8633(19) 0.4648(10) 0.3498(7) 0.039(2) Uani 0.320(8) 1 d G U P A 2
H82B H 0.915833 0.514932 0.340146 0.047 Uiso 0.320(8) 1 calc R U P A 2
C83B C 0.7156(19) 0.4730(10) 0.3588(8) 0.039(2) Uani 0.320(8) 1 d G U P A 2
H83B H 0.667127 0.528691 0.355204 0.047 Uiso 0.320(8) 1 calc R U P A 2
C84B C 0.6388(16) 0.3997(13) 0.3729(9) 0.037(2) Uani 0.320(8) 1 d G U P A 2
H84B H 0.537807 0.405250 0.379053 0.044 Uiso 0.320(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2294(14) . ?
Au1 Cl3 2.2980(14) . ?
Fe1 C2 2.018(7) . ?
Fe1 C10 2.028(6) . ?
Fe1 C1 2.037(5) . ?
Fe1 C9 2.054(6) . ?
Fe1 C5 2.055(6) . ?
Fe1 C6 2.057(5) . ?
Fe1 C3 2.058(6) . ?
Fe1 C7 2.063(5) . ?
Fe1 C8 2.065(6) . ?
Fe1 C4 2.074(6) . ?
Sb1 C1 2.093(5) . ?
Sb1 C23 2.123(5) . ?
Sb1 C29 2.137(5) . ?
Sb1 Cl1 2.4423(13) . ?
Sb1 Cl2 2.4758(13) . ?
P1 C6 1.806(6) . ?
P1 C11 1.840(6) . ?
P1 C17 1.841(5) . ?
C1 C2 1.405(9) . ?
C1 C5 1.444(8) . ?
C2 C3 1.422(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.427(8) . ?
C6 C7 1.441(8) . ?
C7 C8 1.418(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.525(8) . ?
C11 C12 1.537(8) . ?
C11 H11 1.0000 . ?
C12 C13 1.534(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.509(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.511(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.531(7) . ?
C17 C18 1.539(7) . ?
C17 H17 1.0000 . ?
C18 C19 1.508(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.525(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.390(8) . ?
C23 C24 1.405(7) . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.391(8) . ?
C29 C30 1.394(8) . ?
C30 C31 1.384(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(10) . ?
C31 H31 0.9500 . ?
C33 C32 1.380(10) . ?
C33 C34 1.387(8) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C34 H34 0.9500 . ?
Au2 P2 2.2373(13) . ?
Au2 Cl23 2.2988(12) . ?
Fe2 C53 2.032(6) . ?
Fe2 C52 2.034(6) . ?
Fe2 C51 2.035(5) . ?
Fe2 C60 2.037(5) . ?
Fe2 C56 2.044(5) . ?
Fe2 C57 2.050(5) . ?
Fe2 C58 2.054(5) . ?
Fe2 C59 2.059(5) . ?
Fe2 C55 2.062(6) . ?
Fe2 C54 2.070(6) . ?
Sb2 C79B 2.075(12) . ?
Sb2 C51 2.090(5) . ?
Sb2 C73B 2.090(12) . ?
Sb2 C73A 2.122(6) . ?
Sb2 C79A 2.138(5) . ?
Sb2 Cl21 2.4616(17) . ?
Sb2 Cl22 2.4617(15) . ?
P2 C56 1.805(5) . ?
P2 C67 1.832(5) . ?
P2 C61 1.834(5) . ?
C51 C55 1.426(8) . ?
C51 C52 1.445(8) . ?
C52 C53 1.411(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.412(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.424(7) . ?
C56 C57 1.428(7) . ?
C57 C58 1.425(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.415(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.414(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.533(7) . ?
C61 C62 1.538(7) . ?
C61 H61 1.0000 . ?
C62 C63 1.535(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.526(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.516(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.526(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.536(7) . ?
C67 C68 1.541(7) . ?
C67 H67 1.0000 . ?
C68 C69 1.523(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.516(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.521(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.518(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73A C74A 1.3900 . ?
C73A C78A 1.3900 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A C76A 1.3900 . ?
C75A H75A 0.9500 . ?
C76A C77A 1.3900 . ?
C76A H76A 0.9500 . ?
C77A C78A 1.3900 . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
C73B C74B 1.3900 . ?
C73B C78B 1.3900 . ?
C74B C75B 1.3900 . ?
C74B H74B 0.9500 . ?
C75B C76B 1.3900 . ?
C75B H75B 0.9500 . ?
C76B C77B 1.3900 . ?
C76B H76B 0.9500 . ?
C77B C78B 1.3900 . ?
C77B H77B 0.9500 . ?
C78B H78B 0.9500 . ?
C79A C80A 1.3900 . ?
C79A C84A 1.3900 . ?
C80A C81A 1.3900 . ?
C80A H80A 0.9500 . ?
C81A C82A 1.3900 . ?
C81A H81A 0.9500 . ?
C82A C83A 1.3900 . ?
C82A H82A 0.9500 . ?
C83A C84A 1.3900 . ?
C83A H83A 0.9500 . ?
C84A H84A 0.9500 . ?
C79B C80B 1.3900 . ?
C79B C84B 1.3900 . ?
C80B C81B 1.3900 . ?
C80B H80B 0.9500 . ?
C81B C82B 1.3900 . ?
C81B H81B 0.9500 . ?
C82B C83B 1.3900 . ?
C82B H82B 0.9500 . ?
C83B C84B 1.3900 . ?
C83B H83B 0.9500 . ?
C84B H84B 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
P1 Au1 Cl3 175.29(6) . . ?
C2 Fe1 C10 108.7(3) . . ?
C2 Fe1 C1 40.5(2) . . ?
C10 Fe1 C1 116.5(2) . . ?
C2 Fe1 C9 131.3(3) . . ?
C10 Fe1 C9 40.9(2) . . ?
C1 Fe1 C9 109.1(2) . . ?
C2 Fe1 C5 69.0(3) . . ?
C10 Fe1 C5 149.0(2) . . ?
C1 Fe1 C5 41.3(2) . . ?
C9 Fe1 C5 116.2(3) . . ?
C2 Fe1 C6 116.7(3) . . ?
C10 Fe1 C6 40.9(2) . . ?
C1 Fe1 C6 149.1(2) . . ?
C9 Fe1 C6 68.3(2) . . ?
C5 Fe1 C6 168.6(2) . . ?
C2 Fe1 C3 40.8(3) . . ?
C10 Fe1 C3 131.6(3) . . ?
C1 Fe1 C3 67.9(2) . . ?
C9 Fe1 C3 170.7(3) . . ?
C5 Fe1 C3 67.9(3) . . ?
C6 Fe1 C3 109.4(2) . . ?
C2 Fe1 C7 149.3(3) . . ?
C10 Fe1 C7 68.8(2) . . ?
C1 Fe1 C7 168.9(2) . . ?
C9 Fe1 C7 67.8(2) . . ?
C5 Fe1 C7 129.4(2) . . ?
C6 Fe1 C7 40.9(2) . . ?
C3 Fe1 C7 116.8(2) . . ?
C2 Fe1 C8 169.5(3) . . ?
C10 Fe1 C8 68.2(3) . . ?
C1 Fe1 C8 130.8(2) . . ?
C9 Fe1 C8 40.0(2) . . ?
C5 Fe1 C8 108.0(3) . . ?
C6 Fe1 C8 68.1(2) . . ?
C3 Fe1 C8 148.5(3) . . ?
C7 Fe1 C8 40.2(2) . . ?
C2 Fe1 C4 68.5(3) . . ?
C10 Fe1 C4 170.1(3) . . ?
C1 Fe1 C4 68.0(2) . . ?
C9 Fe1 C4 147.9(3) . . ?
C5 Fe1 C4 40.0(2) . . ?
C6 Fe1 C4 131.0(2) . . ?
C3 Fe1 C4 40.2(3) . . ?
C7 Fe1 C4 108.5(2) . . ?
C8 Fe1 C4 116.3(3) . . ?
C1 Sb1 C23 117.3(2) . . ?
C1 Sb1 C29 122.2(2) . . ?
C23 Sb1 C29 120.5(2) . . ?
C1 Sb1 Cl1 89.80(16) . . ?
C23 Sb1 Cl1 89.74(15) . . ?
C29 Sb1 Cl1 91.70(15) . . ?
C1 Sb1 Cl2 88.32(16) . . ?
C23 Sb1 Cl2 90.31(15) . . ?
C29 Sb1 Cl2 90.08(15) . . ?
Cl1 Sb1 Cl2 177.91(5) . . ?
C6 P1 C11 105.2(3) . . ?
C6 P1 C17 106.2(3) . . ?
C11 P1 C17 104.8(3) . . ?
C6 P1 Au1 110.91(18) . . ?
C11 P1 Au1 111.21(19) . . ?
C17 P1 Au1 117.68(19) . . ?
C2 C1 C5 108.2(6) . . ?
C2 C1 Fe1 69.0(3) . . ?
C5 C1 Fe1 70.0(3) . . ?
C2 C1 Sb1 125.0(5) . . ?
C5 C1 Sb1 126.8(4) . . ?
Fe1 C1 Sb1 128.2(3) . . ?
C1 C2 C3 108.0(7) . . ?
C1 C2 Fe1 70.4(4) . . ?
C3 C2 Fe1 71.1(4) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Fe1 C2 H2 124.1 . . ?
C4 C3 C2 108.1(6) . . ?
C4 C3 Fe1 70.5(4) . . ?
C2 C3 Fe1 68.1(4) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 127.1 . . ?
C5 C4 C3 108.4(6) . . ?
C5 C4 Fe1 69.3(3) . . ?
C3 C4 Fe1 69.3(4) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 127.1 . . ?
C4 C5 C1 107.2(6) . . ?
C4 C5 Fe1 70.7(4) . . ?
C1 C5 Fe1 68.7(3) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe1 C5 H5 125.8 . . ?
C10 C6 C7 107.3(5) . . ?
C10 C6 P1 125.4(5) . . ?
C7 C6 P1 127.3(4) . . ?
C10 C6 Fe1 68.5(3) . . ?
C7 C6 Fe1 69.8(3) . . ?
P1 C6 Fe1 128.4(3) . . ?
C8 C7 C6 107.7(5) . . ?
C8 C7 Fe1 70.0(3) . . ?
C6 C7 Fe1 69.3(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 108.7(6) . . ?
C9 C8 Fe1 69.6(3) . . ?
C7 C8 Fe1 69.8(3) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe1 C8 H8 126.5 . . ?
C8 C9 C10 108.2(5) . . ?
C8 C9 Fe1 70.4(3) . . ?
C10 C9 Fe1 68.6(3) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.7 . . ?
C9 C10 C6 108.0(5) . . ?
C9 C10 Fe1 70.6(3) . . ?
C6 C10 Fe1 70.6(3) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 124.4 . . ?
C16 C11 C12 111.0(5) . . ?
C16 C11 P1 112.8(4) . . ?
C12 C11 P1 112.8(4) . . ?
C16 C11 H11 106.6 . . ?
C12 C11 H11 106.6 . . ?
P1 C11 H11 106.6 . . ?
C13 C12 C11 109.5(5) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 111.6(6) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 110.0(5) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 112.5(6) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C11 C16 C15 110.3(5) . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C22 C17 C18 109.2(5) . . ?
C22 C17 P1 112.3(4) . . ?
C18 C17 P1 111.4(4) . . ?
C22 C17 H17 108.0 . . ?
C18 C17 H17 108.0 . . ?
P1 C17 H17 108.0 . . ?
C19 C18 C17 111.1(5) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.3(5) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 110.6(5) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 112.6(5) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C17 111.3(4) . . ?
C21 C22 H22A 109.4 . . ?
C17 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C24 119.9(5) . . ?
C28 C23 Sb1 120.0(4) . . ?
C24 C23 Sb1 120.0(4) . . ?
C25 C24 C23 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.2(6) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.1(6) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C34 C29 C30 120.2(5) . . ?
C34 C29 Sb1 119.7(4) . . ?
C30 C29 Sb1 120.1(4) . . ?
C31 C30 C29 119.4(6) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C34 C29 119.8(6) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
P2 Au2 Cl23 177.32(5) . . ?
C53 Fe2 C52 40.6(3) . . ?
C53 Fe2 C51 67.9(2) . . ?
C52 Fe2 C51 41.6(2) . . ?
C53 Fe2 C60 118.7(3) . . ?
C52 Fe2 C60 105.0(2) . . ?
C51 Fe2 C60 125.5(2) . . ?
C53 Fe2 C56 107.1(2) . . ?
C52 Fe2 C56 123.7(2) . . ?
C51 Fe2 C56 162.5(2) . . ?
C60 Fe2 C56 40.8(2) . . ?
C53 Fe2 C57 126.8(2) . . ?
C52 Fe2 C57 162.3(2) . . ?
C51 Fe2 C57 155.4(2) . . ?
C60 Fe2 C57 68.4(2) . . ?
C56 Fe2 C57 40.8(2) . . ?
C53 Fe2 C58 165.0(3) . . ?
C52 Fe2 C58 153.9(2) . . ?
C51 Fe2 C58 120.7(2) . . ?
C60 Fe2 C58 67.9(2) . . ?
C56 Fe2 C58 68.4(2) . . ?
C57 Fe2 C58 40.6(2) . . ?
C53 Fe2 C59 152.9(3) . . ?
C52 Fe2 C59 118.1(2) . . ?
C51 Fe2 C59 108.0(2) . . ?
C60 Fe2 C59 40.4(2) . . ?
C56 Fe2 C59 68.4(2) . . ?
C57 Fe2 C59 68.2(2) . . ?
C58 Fe2 C59 40.3(2) . . ?
C53 Fe2 C55 67.3(3) . . ?
C52 Fe2 C55 69.3(3) . . ?
C51 Fe2 C55 40.7(2) . . ?
C60 Fe2 C55 164.1(2) . . ?
C56 Fe2 C55 154.6(2) . . ?
C57 Fe2 C55 121.3(2) . . ?
C58 Fe2 C55 110.3(2) . . ?
C59 Fe2 C55 128.1(2) . . ?
C53 Fe2 C54 39.8(3) . . ?
C52 Fe2 C54 68.5(3) . . ?
C51 Fe2 C54 67.8(2) . . ?
C60 Fe2 C54 153.3(2) . . ?
C56 Fe2 C54 119.8(2) . . ?
C57 Fe2 C54 109.5(2) . . ?
C58 Fe2 C54 129.0(3) . . ?
C59 Fe2 C54 165.7(3) . . ?
C55 Fe2 C54 40.0(2) . . ?
C79B Sb2 C51 121.4(7) . . ?
C79B Sb2 C73B 120.9(8) . . ?
C51 Sb2 C73B 116.9(5) . . ?
C51 Sb2 C73A 114.9(3) . . ?
C51 Sb2 C79A 116.9(3) . . ?
C73A Sb2 C79A 128.0(4) . . ?
C79B Sb2 Cl21 84.4(6) . . ?
C51 Sb2 Cl21 91.56(17) . . ?
C73B Sb2 Cl21 84.9(5) . . ?
C73A Sb2 Cl21 90.4(2) . . ?
C79A Sb2 Cl21 92.6(2) . . ?
C79B Sb2 Cl22 96.3(6) . . ?
C51 Sb2 Cl22 90.02(16) . . ?
C73B Sb2 Cl22 92.7(5) . . ?
C73A Sb2 Cl22 87.3(2) . . ?
C79A Sb2 Cl22 88.3(2) . . ?
Cl21 Sb2 Cl22 177.56(7) . . ?
C56 P2 C67 106.7(2) . . ?
C56 P2 C61 104.2(2) . . ?
C67 P2 C61 106.0(2) . . ?
C56 P2 Au2 111.63(17) . . ?
C67 P2 Au2 114.11(17) . . ?
C61 P2 Au2 113.39(17) . . ?
C55 C51 C52 108.4(5) . . ?
C55 C51 Fe2 70.7(3) . . ?
C52 C51 Fe2 69.2(3) . . ?
C55 C51 Sb2 124.7(4) . . ?
C52 C51 Sb2 126.8(4) . . ?
Fe2 C51 Sb2 128.5(3) . . ?
C53 C52 C51 105.3(6) . . ?
C53 C52 Fe2 69.6(3) . . ?
C51 C52 Fe2 69.2(3) . . ?
C53 C52 H52 127.3 . . ?
C51 C52 H52 127.3 . . ?
Fe2 C52 H52 125.4 . . ?
C54 C53 C52 110.8(6) . . ?
C54 C53 Fe2 71.6(4) . . ?
C52 C53 Fe2 69.8(3) . . ?
C54 C53 H53 124.6 . . ?
C52 C53 H53 124.6 . . ?
Fe2 C53 H53 125.7 . . ?
C53 C54 C55 107.8(6) . . ?
C53 C54 Fe2 68.7(3) . . ?
C55 C54 Fe2 69.7(3) . . ?
C53 C54 H54 126.1 . . ?
C55 C54 H54 126.1 . . ?
Fe2 C54 H54 127.1 . . ?
C54 C55 C51 107.6(6) . . ?
C54 C55 Fe2 70.3(3) . . ?
C51 C55 Fe2 68.6(3) . . ?
C54 C55 H55 126.2 . . ?
C51 C55 H55 126.2 . . ?
Fe2 C55 H55 126.4 . . ?
C60 C56 C57 107.4(5) . . ?
C60 C56 P2 124.5(4) . . ?
C57 C56 P2 127.8(4) . . ?
C60 C56 Fe2 69.3(3) . . ?
C57 C56 Fe2 69.8(3) . . ?
P2 C56 Fe2 130.5(3) . . ?
C58 C57 C56 107.6(5) . . ?
C58 C57 Fe2 69.8(3) . . ?
C56 C57 Fe2 69.3(3) . . ?
C58 C57 H57 126.2 . . ?
C56 C57 H57 126.2 . . ?
Fe2 C57 H57 126.2 . . ?
C59 C58 C57 108.5(5) . . ?
C59 C58 Fe2 70.0(3) . . ?
C57 C58 Fe2 69.5(3) . . ?
C59 C58 H58 125.8 . . ?
C57 C58 H58 125.8 . . ?
Fe2 C58 H58 126.3 . . ?
C60 C59 C58 107.7(5) . . ?
C60 C59 Fe2 69.0(3) . . ?
C58 C59 Fe2 69.7(3) . . ?
C60 C59 H59 126.1 . . ?
C58 C59 H59 126.1 . . ?
Fe2 C59 H59 126.7 . . ?
C59 C60 C56 108.7(5) . . ?
C59 C60 Fe2 70.6(3) . . ?
C56 C60 Fe2 69.8(3) . . ?
C59 C60 H60 125.6 . . ?
C56 C60 H60 125.6 . . ?
Fe2 C60 H60 125.5 . . ?
C66 C61 C62 110.4(4) . . ?
C66 C61 P2 114.2(4) . . ?
C62 C61 P2 111.5(3) . . ?
C66 C61 H61 106.8 . . ?
C62 C61 H61 106.8 . . ?
P2 C61 H61 106.8 . . ?
C63 C62 C61 111.6(4) . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 111.4(4) . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C65 C64 C63 111.8(5) . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
C64 C65 C66 112.0(4) . . ?
C64 C65 H65A 109.2 . . ?
C66 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 C61 110.0(4) . . ?
C65 C66 H66A 109.7 . . ?
C61 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
C61 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C72 C67 C68 110.3(4) . . ?
C72 C67 P2 111.0(3) . . ?
C68 C67 P2 112.6(3) . . ?
C72 C67 H67 107.6 . . ?
C68 C67 H67 107.6 . . ?
P2 C67 H67 107.6 . . ?
C69 C68 C67 110.3(4) . . ?
C69 C68 H68A 109.6 . . ?
C67 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C70 C69 C68 111.9(5) . . ?
C70 C69 H69A 109.2 . . ?
C68 C69 H69A 109.2 . . ?
C70 C69 H69B 109.2 . . ?
C68 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C69 C70 C71 111.3(5) . . ?
C69 C70 H70A 109.4 . . ?
C71 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C71 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C72 C71 C70 111.5(5) . . ?
C72 C71 H71A 109.3 . . ?
C70 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
C70 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 C67 111.7(4) . . ?
C71 C72 H72A 109.3 . . ?
C67 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
C67 C72 H72B 109.3 . . ?
H72A C72 H72B 107.9 . . ?
C74A C73A C78A 120.0 . . ?
C74A C73A Sb2 121.2(4) . . ?
C78A C73A Sb2 118.8(4) . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C76A C75A C74A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C77A C78A C73A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C73A C78A H78A 120.0 . . ?
C74B C73B C78B 120.0 . . ?
C74B C73B Sb2 119.7(9) . . ?
C78B C73B Sb2 120.0(9) . . ?
C73B C74B C75B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C76B C75B C74B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C78B C77B C76B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C77B C78B C73B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C73B C78B H78B 120.0 . . ?
C80A C79A C84A 120.0 . . ?
C80A C79A Sb2 118.7(4) . . ?
C84A C79A Sb2 120.6(4) . . ?
C79A C80A C81A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C82A C81A C80A 120.0 . . ?
C82A C81A H81A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C81A C82A C83A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C84A C83A C82A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C83A C84A C79A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C79A C84A H84A 120.0 . . ?
C80B C79B C84B 120.0 . . ?
C80B C79B Sb2 116.1(9) . . ?
C84B C79B Sb2 123.6(9) . . ?
C79B C80B C81B 120.0 . . ?
C79B C80B H80B 120.0 . . ?
C81B C80B H80B 120.0 . . ?
C82B C81B C80B 120.0 . . ?
C82B C81B H81B 120.0 . . ?
C80B C81B H81B 120.0 . . ?
C83B C82B C81B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C82B C83B C84B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C83B C84B C79B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C79B C84B H84B 120.0 . . ?

_refine_diff_density_max         1.942
_refine_diff_density_min         -2.049
_refine_diff_density_rms         0.145

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

data_ja79
_database_code_depnum_ccdc_archive 'CCDC 2320744'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Fe P S Sb'
_chemical_formula_sum            'C34 H40 Fe P S Sb'
_chemical_formula_weight         689.29

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   14.2751(6)
_cell_length_b                   12.0458(5)
_cell_length_c                   17.7478(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.4240(10)
_cell_angle_gamma                90
_cell_volume                     3032.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9152
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.513
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_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.
;
_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            119121
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6941
_reflns_number_gt                6835
_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-2017/1 (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)+(0.0158P)²+2.4223P] 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         6941
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0441
_refine_ls_wR_factor_gt          0.0439
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Sb Sb 0.80153(2) 0.59145(2) 0.23836(2) 0.02053(3) Uani 1 1 d . . . . .
Fe Fe 0.84011(2) 0.42180(2) 0.40909(2) 0.01338(4) Uani 1 1 d . . . . .
P P 0.73984(2) 0.20607(3) 0.50989(2) 0.01323(6) Uani 1 1 d . . . . .
S S 0.76875(3) 0.26610(3) 0.61272(2) 0.02168(7) Uani 1 1 d . . . . .
C1 C 0.81894(10) 0.57510(10) 0.35858(8) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.74514(10) 0.55065(11) 0.40450(8) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.679828 0.546544 0.387140 0.022 Uiso 1 1 calc R U . . .
C3 C 0.78611(10) 0.53353(11) 0.48059(8) 0.0202(3) Uani 1 1 d . . . . .
H3 H 0.752968 0.516099 0.522593 0.024 Uiso 1 1 calc R U . . .
C4 C 0.88499(11) 0.54708(11) 0.48256(8) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.929628 0.540820 0.526258 0.025 Uiso 1 1 calc R U . . .
C5 C 0.90594(10) 0.57175(11) 0.40757(8) 0.0191(3) Uani 1 1 d . . . . .
H5 H 0.966998 0.583859 0.392662 0.023 Uiso 1 1 calc R U . . .
C6 C 0.80678(9) 0.26424(10) 0.43983(7) 0.0145(2) Uani 1 1 d . . . . .
C7 C 0.90697(9) 0.28184(10) 0.45101(8) 0.0161(2) Uani 1 1 d . . . . .
H7 H 0.945878 0.276352 0.497923 0.019 Uiso 1 1 calc R U . . .
C8 C 0.93786(10) 0.30888(11) 0.37979(8) 0.0192(3) Uani 1 1 d . . . . .
H8 H 1.000982 0.324258 0.370957 0.023 Uiso 1 1 calc R U . . .
C9 C 0.85807(10) 0.30898(11) 0.32405(8) 0.0194(3) Uani 1 1 d . . . . .
H9 H 0.858736 0.324448 0.271625 0.023 Uiso 1 1 calc R U . . .
C10 C 0.77699(9) 0.28187(11) 0.36042(7) 0.0171(2) Uani 1 1 d . . . . .
H10 H 0.714214 0.276365 0.336498 0.021 Uiso 1 1 calc R U . . .
C11 C 0.61572(9) 0.22131(11) 0.47180(8) 0.0166(2) Uani 1 1 d . . . . .
H11 H 0.608027 0.191017 0.419010 0.020 Uiso 1 1 calc R U . . .
C12 C 0.58578(10) 0.34361(12) 0.46806(9) 0.0240(3) Uani 1 1 d . . . . .
H12A H 0.596974 0.376679 0.519344 0.029 Uiso 1 1 calc R U . . .
H12B H 0.624740 0.384487 0.434528 0.029 Uiso 1 1 calc R U . . .
C13 C 0.48139(10) 0.35613(13) 0.43798(10) 0.0277(3) Uani 1 1 d . . . . .
H13A H 0.463518 0.435509 0.438633 0.033 Uiso 1 1 calc R U . . .
H13B H 0.471288 0.329875 0.384830 0.033 Uiso 1 1 calc R U . . .
C14 C 0.41907(10) 0.28975(14) 0.48596(10) 0.0295(3) Uani 1 1 d . . . . .
H14A H 0.352349 0.296476 0.464255 0.035 Uiso 1 1 calc R U . . .
H14B H 0.424976 0.319967 0.538149 0.035 Uiso 1 1 calc R U . . .
C15 C 0.44818(10) 0.16773(14) 0.48813(11) 0.0306(3) Uani 1 1 d . . . . .
H15A H 0.437522 0.136241 0.436355 0.037 Uiso 1 1 calc R U . . .
H15B H 0.408606 0.125982 0.520732 0.037 Uiso 1 1 calc R U . . .
C16 C 0.55212(10) 0.15437(13) 0.51883(9) 0.0248(3) Uani 1 1 d . . . . .
H16A H 0.561666 0.179792 0.572183 0.030 Uiso 1 1 calc R U . . .
H16B H 0.569670 0.074920 0.517765 0.030 Uiso 1 1 calc R U . . .
C17 C 0.76645(9) 0.05668(10) 0.50603(7) 0.0147(2) Uani 1 1 d . . . . .
H17 H 0.722159 0.017263 0.536776 0.018 Uiso 1 1 calc R U . . .
C18 C 0.75089(10) 0.00915(11) 0.42524(8) 0.0194(3) Uani 1 1 d . . . . .
H18A H 0.683936 0.018856 0.404913 0.023 Uiso 1 1 calc R U . . .
H18B H 0.789838 0.051134 0.392278 0.023 Uiso 1 1 calc R U . . .
C19 C 0.77656(10) -0.11437(12) 0.42305(9) 0.0220(3) Uani 1 1 d . . . . .
H19A H 0.731298 -0.157846 0.449511 0.026 Uiso 1 1 calc R U . . .
H19B H 0.771404 -0.139682 0.369678 0.026 Uiso 1 1 calc R U . . .
C20 C 0.87633(10) -0.13585(12) 0.46051(8) 0.0214(3) Uani 1 1 d . . . . .
H20A H 0.889104 -0.216641 0.461140 0.026 Uiso 1 1 calc R U . . .
H20B H 0.922242 -0.099378 0.430702 0.026 Uiso 1 1 calc R U . . .
C21 C 0.88867(11) -0.09130(11) 0.54145(8) 0.0217(3) Uani 1 1 d . . . . .
H21A H 0.954258 -0.104357 0.564234 0.026 Uiso 1 1 calc R U . . .
H21B H 0.845935 -0.131600 0.572192 0.026 Uiso 1 1 calc R U . . .
C22 C 0.86698(9) 0.03291(11) 0.54275(7) 0.0167(2) Uani 1 1 d . . . . .
H22A H 0.912654 0.073735 0.515059 0.020 Uiso 1 1 calc R U . . .
H22B H 0.873942 0.059571 0.595842 0.020 Uiso 1 1 calc R U . . .
C23 C 0.65001(11) 0.59305(12) 0.23315(8) 0.0242(3) Uani 1 1 d . . . . .
C24 C 0.59870(12) 0.67656(14) 0.26458(9) 0.0295(3) Uani 1 1 d . . . . .
H24 H 0.630341 0.740811 0.285432 0.035 Uiso 1 1 calc R U . . .
C25 C 0.50192(12) 0.66670(15) 0.26569(10) 0.0353(4) Uani 1 1 d . . . . .
H25 H 0.467845 0.724140 0.287190 0.042 Uiso 1 1 calc R U . . .
C26 C 0.45484(13) 0.57328(16) 0.23553(11) 0.0376(4) Uani 1 1 d . . . . .
H26 H 0.388722 0.566321 0.236668 0.045 Uiso 1 1 calc R U . . .
C27 C 0.50479(14) 0.49023(15) 0.20374(11) 0.0389(4) Uani 1 1 d . . . . .
H27 H 0.472600 0.426564 0.182506 0.047 Uiso 1 1 calc R U . . .
C28 C 0.60194(13) 0.49940(14) 0.20268(9) 0.0314(3) Uani 1 1 d . . . . .
H28 H 0.635666 0.441687 0.181134 0.038 Uiso 1 1 calc R U . . .
C29 C 0.82736(11) 0.76750(12) 0.23582(8) 0.0214(3) Uani 1 1 d . . . . .
C30 C 0.91236(11) 0.80830(13) 0.27156(8) 0.0247(3) Uani 1 1 d . . . . .
H30 H 0.955909 0.758727 0.298319 0.030 Uiso 1 1 calc R U . . .
C31 C 0.93420(12) 0.92045(14) 0.26855(9) 0.0299(3) Uani 1 1 d . . . . .
H31 H 0.992236 0.947078 0.293445 0.036 Uiso 1 1 calc R U . . .
C32 C 0.87160(13) 0.99367(13) 0.22935(9) 0.0315(3) Uani 1 1 d . . . . .
H32 H 0.886393 1.070456 0.227669 0.038 Uiso 1 1 calc R U . . .
C33 C 0.78720(13) 0.95430(14) 0.19257(9) 0.0326(4) Uani 1 1 d . . . . .
H33 H 0.744277 1.004144 0.165387 0.039 Uiso 1 1 calc R U . . .
C34 C 0.76537(12) 0.84172(13) 0.19548(9) 0.0283(3) Uani 1 1 d . . . . .
H34 H 0.707775 0.815160 0.169774 0.034 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
Sb C1 2.1295(13) . ?
Sb C29 2.1538(14) . ?
Sb C23 2.1547(16) . ?
Fe C7 2.0367(12) . ?
Fe C5 2.0377(13) . ?
Fe C6 2.0455(12) . ?
Fe C4 2.0497(14) . ?
Fe C10 2.0555(13) . ?
Fe C2 2.0564(13) . ?
Fe C8 2.0567(13) . ?
Fe C3 2.0578(13) . ?
Fe C1 2.0602(13) . ?
Fe C9 2.0682(13) . ?
P C6 1.7933(13) . ?
P C11 1.8335(13) . ?
P C17 1.8420(13) . ?
P S 1.9636(5) . ?
C1 C2 1.4327(19) . ?
C1 C5 1.4347(19) . ?
C2 C3 1.4252(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4375(17) . ?
C6 C10 1.4415(18) . ?
C7 C8 1.4223(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.4248(19) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.5300(19) . ?
C11 C12 1.5333(18) . ?
C11 H11 1.0000 . ?
C12 C13 1.5331(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.5352(17) . ?
C17 C18 1.5368(18) . ?
C17 H17 1.0000 . ?
C18 C19 1.5339(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5250(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.525(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5286(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.397(2) . ?
C23 C28 1.397(2) . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.394(2) . ?
C29 C34 1.398(2) . ?
C30 C31 1.389(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(2) . ?
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 Sb C29 96.37(5) . . ?
C1 Sb C23 92.74(5) . . ?
C29 Sb C23 99.42(6) . . ?
C7 Fe C5 122.73(5) . . ?
C7 Fe C6 41.24(5) . . ?
C5 Fe C6 161.33(5) . . ?
C7 Fe C4 106.06(5) . . ?
C5 Fe C4 40.89(6) . . ?
C6 Fe C4 125.38(5) . . ?
C7 Fe C10 68.91(5) . . ?
C5 Fe C10 154.48(6) . . ?
C6 Fe C10 41.16(5) . . ?
C4 Fe C10 164.20(6) . . ?
C7 Fe C2 156.81(5) . . ?
C5 Fe C2 68.49(6) . . ?
C6 Fe C2 122.61(5) . . ?
C4 Fe C2 68.11(6) . . ?
C10 Fe C2 110.26(5) . . ?
C7 Fe C8 40.66(5) . . ?
C5 Fe C8 104.83(6) . . ?
C6 Fe C8 68.80(5) . . ?
C4 Fe C8 118.37(6) . . ?
C10 Fe C8 68.24(5) . . ?
C2 Fe C8 162.19(6) . . ?
C7 Fe C3 120.58(5) . . ?
C5 Fe C3 68.51(6) . . ?
C6 Fe C3 109.15(5) . . ?
C4 Fe C3 40.38(6) . . ?
C10 Fe C3 128.22(6) . . ?
C2 Fe C3 40.54(5) . . ?
C8 Fe C3 154.16(6) . . ?
C7 Fe C1 160.20(5) . . ?
C5 Fe C1 40.98(5) . . ?
C6 Fe C1 157.00(5) . . ?
C4 Fe C1 68.72(5) . . ?
C10 Fe C1 121.07(5) . . ?
C2 Fe C1 40.73(5) . . ?
C8 Fe C1 123.60(5) . . ?
C3 Fe C1 68.61(5) . . ?
C7 Fe C9 68.37(5) . . ?
C5 Fe C9 118.54(6) . . ?
C6 Fe C9 68.68(5) . . ?
C4 Fe C9 153.20(6) . . ?
C10 Fe C9 40.43(5) . . ?
C2 Fe C9 127.02(6) . . ?
C8 Fe C9 40.35(6) . . ?
C3 Fe C9 164.87(6) . . ?
C1 Fe C9 107.19(5) . . ?
C6 P C11 105.85(6) . . ?
C6 P C17 103.17(6) . . ?
C11 P C17 106.20(6) . . ?
C6 P S 115.32(4) . . ?
C11 P S 113.56(5) . . ?
C17 P S 111.81(4) . . ?
C2 C1 C5 106.93(12) . . ?
C2 C1 Fe 69.49(7) . . ?
C5 C1 Fe 68.67(7) . . ?
C2 C1 Sb 125.33(10) . . ?
C5 C1 Sb 127.28(10) . . ?
Fe C1 Sb 120.92(6) . . ?
C3 C2 C1 108.60(12) . . ?
C3 C2 Fe 69.79(7) . . ?
C1 C2 Fe 69.78(7) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 126.3 . . ?
C4 C3 C2 107.98(12) . . ?
C4 C3 Fe 69.50(8) . . ?
C2 C3 Fe 69.68(7) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 126.4 . . ?
C3 C4 C5 108.23(12) . . ?
C3 C4 Fe 70.12(8) . . ?
C5 C4 Fe 69.11(8) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 108.26(12) . . ?
C4 C5 Fe 70.01(8) . . ?
C1 C5 Fe 70.35(7) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 125.4 . . ?
C7 C6 C10 107.06(11) . . ?
C7 C6 P 124.13(10) . . ?
C10 C6 P 127.85(10) . . ?
C7 C6 Fe 69.05(7) . . ?
C10 C6 Fe 69.79(7) . . ?
P C6 Fe 134.86(7) . . ?
C8 C7 C6 108.28(11) . . ?
C8 C7 Fe 70.43(7) . . ?
C6 C7 Fe 69.71(7) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 125.6 . . ?
C7 C8 C9 108.33(12) . . ?
C7 C8 Fe 68.91(7) . . ?
C9 C8 Fe 70.26(8) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 126.6 . . ?
C8 C9 C10 108.21(12) . . ?
C8 C9 Fe 69.39(8) . . ?
C10 C9 Fe 69.31(7) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 127.0 . . ?
C9 C10 C6 108.11(12) . . ?
C9 C10 Fe 70.26(8) . . ?
C6 C10 Fe 69.05(7) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.3 . . ?
C16 C11 C12 110.51(11) . . ?
C16 C11 P 110.74(9) . . ?
C12 C11 P 111.43(9) . . ?
C16 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
P C11 H11 108.0 . . ?
C13 C12 C11 111.41(12) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.03(13) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 110.17(12) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.13(13) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 111.17(12) . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C22 C17 C18 110.93(10) . . ?
C22 C17 P 110.69(9) . . ?
C18 C17 P 112.93(9) . . ?
C22 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
P C17 H17 107.3 . . ?
C19 C18 C17 112.03(12) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 111.57(11) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 110.78(11) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 110.88(11) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C17 110.95(11) . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 118.63(15) . . ?
C24 C23 Sb 123.92(11) . . ?
C28 C23 Sb 117.16(12) . . ?
C25 C24 C23 120.72(15) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.25(17) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.60(17) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.45(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.34(16) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 118.46(14) . . ?
C30 C29 Sb 118.67(11) . . ?
C34 C29 Sb 122.72(11) . . ?
C31 C30 C29 120.87(14) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.22(16) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.71(15) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.06(15) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.67(15) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_js746
_database_code_depnum_ccdc_archive 'CCDC 2320743'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Fe O P Sb'
_chemical_formula_sum            'C34 H40 Fe O P Sb'
_chemical_formula_weight         673.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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                   9.9527(3)
_cell_length_b                   11.5385(3)
_cell_length_c                   14.5599(4)
_cell_angle_alpha                76.9360(10)
_cell_angle_beta                 73.6090(10)
_cell_angle_gamma                68.5470(10)
_cell_volume                     1478.76(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9454
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.483
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_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            34828
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         27.452
_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             6740
_reflns_number_gt                6531
_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 v8.5.0.27 Release'
_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-2017/1 (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)+(0.0158P)²+1.0678P] 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         6740
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0439
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
Sb Sb 0.02522(2) 0.58560(2) 0.84209(2) 0.01360(3) Uani 1 1 d . . . . .
Fe Fe 0.35410(2) 0.65021(2) 0.85224(2) 0.01085(5) Uani 1 1 d . . . . .
P P 0.62180(4) 0.79066(3) 0.74414(3) 0.01080(7) Uani 1 1 d . . . . .
O O 0.73951(11) 0.67382(10) 0.77230(8) 0.0160(2) Uani 1 1 d . . . . .
C1 C 0.25633(16) 0.52458(13) 0.84342(11) 0.0145(3) Uani 1 1 d . . . . .
C2 C 0.37376(16) 0.53007(13) 0.76041(11) 0.0140(3) Uani 1 1 d . . . . .
H2 H 0.363606 0.552372 0.695203 0.017 Uiso 1 1 calc R U . . .
C3 C 0.50811(16) 0.49669(13) 0.79147(11) 0.0149(3) Uani 1 1 d . . . . .
H3 H 0.602519 0.492925 0.750868 0.018 Uiso 1 1 calc R U . . .
C4 C 0.47601(16) 0.47000(13) 0.89390(11) 0.0159(3) Uani 1 1 d . . . . .
H4 H 0.545338 0.445265 0.933815 0.019 Uiso 1 1 calc R U . . .
C5 C 0.32135(17) 0.48680(13) 0.92658(11) 0.0156(3) Uani 1 1 d . . . . .
H5 H 0.270236 0.475033 0.991975 0.019 Uiso 1 1 calc R U . . .
C6 C 0.44113(15) 0.79396(12) 0.81324(10) 0.0119(3) Uani 1 1 d . . . . .
C7 C 0.41206(16) 0.75907(13) 0.91620(10) 0.0141(3) Uani 1 1 d . . . . .
H7 H 0.483611 0.729616 0.954876 0.017 Uiso 1 1 calc R U . . .
C8 C 0.25850(17) 0.77589(14) 0.95066(11) 0.0171(3) Uani 1 1 d . . . . .
H8 H 0.209617 0.759965 1.016084 0.021 Uiso 1 1 calc R U . . .
C9 C 0.19110(16) 0.82077(13) 0.86981(11) 0.0168(3) Uani 1 1 d . . . . .
H9 H 0.089039 0.839850 0.872014 0.020 Uiso 1 1 calc R U . . .
C10 C 0.30225(16) 0.83238(13) 0.78484(11) 0.0138(3) Uani 1 1 d . . . . .
H10 H 0.287253 0.860501 0.720833 0.017 Uiso 1 1 calc R U . . .
C11 C 0.61528(16) 0.81604(13) 0.61701(10) 0.0136(3) Uani 1 1 d . . . . .
H11 H 0.524657 0.888368 0.606983 0.016 Uiso 1 1 calc R U . . .
C12 C 0.60490(18) 0.69951(15) 0.58892(11) 0.0181(3) Uani 1 1 d . . . . .
H12A H 0.689467 0.625341 0.603828 0.022 Uiso 1 1 calc R U . . .
H12B H 0.512648 0.683596 0.627799 0.022 Uiso 1 1 calc R U . . .
C13 C 0.60592(19) 0.71657(16) 0.48161(11) 0.0227(3) Uani 1 1 d . . . . .
H13A H 0.603809 0.638499 0.465423 0.027 Uiso 1 1 calc R U . . .
H13B H 0.516115 0.785475 0.467888 0.027 Uiso 1 1 calc R U . . .
C14 C 0.74282(19) 0.74713(16) 0.41888(11) 0.0220(3) Uani 1 1 d . . . . .
H14A H 0.832377 0.674914 0.428029 0.026 Uiso 1 1 calc R U . . .
H14B H 0.738362 0.761516 0.349987 0.026 Uiso 1 1 calc R U . . .
C15 C 0.75312(19) 0.86359(15) 0.44499(11) 0.0208(3) Uani 1 1 d . . . . .
H15A H 0.668887 0.937423 0.429098 0.025 Uiso 1 1 calc R U . . .
H15B H 0.845646 0.878787 0.405871 0.025 Uiso 1 1 calc R U . . .
C16 C 0.75126(17) 0.84941(14) 0.55235(11) 0.0174(3) Uani 1 1 d . . . . .
H16A H 0.750669 0.929090 0.567433 0.021 Uiso 1 1 calc R U . . .
H16B H 0.842337 0.782635 0.566452 0.021 Uiso 1 1 calc R U . . .
C17 C 0.64616(16) 0.93009(13) 0.76631(10) 0.0135(3) Uani 1 1 d . . . . .
H17 H 0.742781 0.935461 0.724005 0.016 Uiso 1 1 calc R U . . .
C18 C 0.52683(18) 1.05289(14) 0.73995(11) 0.0185(3) Uani 1 1 d . . . . .
H18A H 0.525527 1.061785 0.670943 0.022 Uiso 1 1 calc R U . . .
H18B H 0.428712 1.049952 0.778990 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5550(2) 1.16673(15) 0.75806(12) 0.0252(4) Uani 1 1 d . . . . .
H19A H 0.645999 1.176759 0.712182 0.030 Uiso 1 1 calc R U . . .
H19B H 0.471430 1.243478 0.746000 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5721(2) 1.15275(15) 0.86101(12) 0.0250(3) Uani 1 1 d . . . . .
H20A H 0.598833 1.224395 0.868131 0.030 Uiso 1 1 calc R U . . .
H20B H 0.476359 1.155106 0.906458 0.030 Uiso 1 1 calc R U . . .
C21 C 0.69034(19) 1.03035(15) 0.88693(13) 0.0238(3) Uani 1 1 d . . . . .
H21A H 0.693821 1.022109 0.955465 0.029 Uiso 1 1 calc R U . . .
H21B H 0.788228 1.031908 0.846525 0.029 Uiso 1 1 calc R U . . .
C22 C 0.65824(18) 0.91729(14) 0.87111(11) 0.0178(3) Uani 1 1 d . . . . .
H22A H 0.564466 0.911391 0.915550 0.021 Uiso 1 1 calc R U . . .
H22B H 0.738617 0.839203 0.885845 0.021 Uiso 1 1 calc R U . . .
C23 C 0.07040(16) 0.66605(14) 0.69247(11) 0.0169(3) Uani 1 1 d . . . . .
C24 C 0.11976(19) 0.59584(16) 0.61642(12) 0.0250(3) Uani 1 1 d . . . . .
H24 H 0.126764 0.509597 0.629230 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1590(2) 0.6505(2) 0.52175(13) 0.0349(4) Uani 1 1 d . . . . .
H25 H 0.192249 0.601623 0.470352 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1498(2) 0.7756(2) 0.50223(14) 0.0348(4) Uani 1 1 d . . . . .
H26 H 0.177708 0.812436 0.437562 0.042 Uiso 1 1 calc R U . . .
C27 C 0.0999(2) 0.84705(18) 0.57672(14) 0.0293(4) Uani 1 1 d . . . . .
H27 H 0.093215 0.933223 0.563490 0.035 Uiso 1 1 calc R U . . .
C28 C 0.05944(17) 0.79247(15) 0.67122(12) 0.0210(3) Uani 1 1 d . . . . .
H28 H 0.023712 0.842387 0.722150 0.025 Uiso 1 1 calc R U . . .
C29 C 0.02729(16) 0.40408(14) 0.82428(11) 0.0154(3) Uani 1 1 d . . . . .
C30 C 0.11949(17) 0.29517(15) 0.86763(11) 0.0190(3) Uani 1 1 d . . . . .
H30 H 0.186032 0.301386 0.900525 0.023 Uiso 1 1 calc R U . . .
C31 C 0.11502(18) 0.17750(15) 0.86318(12) 0.0215(3) Uani 1 1 d . . . . .
H31 H 0.177511 0.104050 0.893692 0.026 Uiso 1 1 calc R U . . .
C32 C 0.01984(17) 0.16703(15) 0.81446(12) 0.0214(3) Uani 1 1 d . . . . .
H32 H 0.018283 0.086523 0.810391 0.026 Uiso 1 1 calc R U . . .
C33 C -0.07312(17) 0.27452(15) 0.77169(12) 0.0212(3) Uani 1 1 d . . . . .
H33 H -0.139034 0.267659 0.738595 0.025 Uiso 1 1 calc R U . . .
C34 C -0.07037(17) 0.39273(14) 0.77701(12) 0.0183(3) Uani 1 1 d . . . . .
H34 H -0.135428 0.466056 0.748249 0.022 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
Sb C1 2.1496(15) . ?
Sb C23 2.1559(15) . ?
Sb C29 2.1600(14) . ?
Fe C7 2.0346(14) . ?
Fe C5 2.0399(14) . ?
Fe C4 2.0405(14) . ?
Fe C6 2.0424(14) . ?
Fe C10 2.0512(14) . ?
Fe C8 2.0548(15) . ?
Fe C3 2.0561(14) . ?
Fe C9 2.0563(14) . ?
Fe C2 2.0590(14) . ?
Fe C1 2.0618(14) . ?
P O 1.4913(11) . ?
P C6 1.7870(14) . ?
P C17 1.8209(14) . ?
P C11 1.8234(15) . ?
C1 C2 1.433(2) . ?
C1 C5 1.439(2) . ?
C2 C3 1.424(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.430(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4354(19) . ?
C6 C10 1.4386(19) . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.536(2) . ?
C11 C16 1.538(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.528(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.523(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.530(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.532(2) . ?
C17 C22 1.534(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.530(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.522(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.530(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.390(2) . ?
C23 C28 1.391(2) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.394(2) . ?
C29 C34 1.395(2) . ?
C30 C31 1.391(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(2) . ?
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 Sb C23 90.71(5) . . ?
C1 Sb C29 94.77(5) . . ?
C23 Sb C29 99.59(6) . . ?
C7 Fe C5 120.32(6) . . ?
C7 Fe C4 105.02(6) . . ?
C5 Fe C4 41.02(6) . . ?
C7 Fe C6 41.23(5) . . ?
C5 Fe C6 157.71(6) . . ?
C4 Fe C6 122.14(6) . . ?
C7 Fe C10 68.88(6) . . ?
C5 Fe C10 158.27(6) . . ?
C4 Fe C10 160.36(6) . . ?
C6 Fe C10 41.15(5) . . ?
C7 Fe C8 40.67(6) . . ?
C5 Fe C8 104.76(6) . . ?
C4 Fe C8 119.75(6) . . ?
C6 Fe C8 69.01(6) . . ?
C10 Fe C8 68.54(6) . . ?
C7 Fe C3 121.72(6) . . ?
C5 Fe C3 68.60(6) . . ?
C4 Fe C3 40.56(6) . . ?
C6 Fe C3 108.12(6) . . ?
C10 Fe C3 125.63(6) . . ?
C8 Fe C3 156.42(6) . . ?
C7 Fe C9 68.31(6) . . ?
C5 Fe C9 121.11(6) . . ?
C4 Fe C9 156.19(6) . . ?
C6 Fe C9 68.80(6) . . ?
C10 Fe C9 40.63(6) . . ?
C8 Fe C9 40.45(6) . . ?
C3 Fe C9 162.19(6) . . ?
C7 Fe C2 159.10(6) . . ?
C5 Fe C2 68.39(6) . . ?
C4 Fe C2 68.22(6) . . ?
C6 Fe C2 124.35(6) . . ?
C10 Fe C2 110.48(6) . . ?
C8 Fe C2 159.98(6) . . ?
C3 Fe C2 40.48(6) . . ?
C9 Fe C2 125.74(6) . . ?
C7 Fe C1 157.40(6) . . ?
C5 Fe C1 41.09(6) . . ?
C4 Fe C1 69.06(6) . . ?
C6 Fe C1 160.17(6) . . ?
C10 Fe C1 123.67(6) . . ?
C8 Fe C1 121.96(6) . . ?
C3 Fe C1 68.75(6) . . ?
C9 Fe C1 107.85(6) . . ?
C2 Fe C1 40.69(6) . . ?
O P C6 112.53(6) . . ?
O P C17 111.54(6) . . ?
C6 P C17 104.79(6) . . ?
O P C11 113.87(6) . . ?
C6 P C11 107.07(7) . . ?
C17 P C11 106.42(7) . . ?
C2 C1 C5 106.65(12) . . ?
C2 C1 Fe 69.55(8) . . ?
C5 C1 Fe 68.64(8) . . ?
C2 C1 Sb 125.47(11) . . ?
C5 C1 Sb 127.42(11) . . ?
Fe C1 Sb 120.71(7) . . ?
C3 C2 C1 108.97(13) . . ?
C3 C2 Fe 69.65(8) . . ?
C1 C2 Fe 69.76(8) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe C2 H2 126.7 . . ?
C4 C3 C2 107.89(13) . . ?
C4 C3 Fe 69.13(8) . . ?
C2 C3 Fe 69.87(8) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe C3 H3 126.5 . . ?
C3 C4 C5 108.20(13) . . ?
C3 C4 Fe 70.31(8) . . ?
C5 C4 Fe 69.47(8) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 125.9 . . ?
C4 C5 C1 108.30(13) . . ?
C4 C5 Fe 69.51(8) . . ?
C1 C5 Fe 70.28(8) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 125.9 . . ?
C7 C6 C10 107.04(12) . . ?
C7 C6 P 121.82(11) . . ?
C10 C6 P 131.10(11) . . ?
C7 C6 Fe 69.09(8) . . ?
C10 C6 Fe 69.75(8) . . ?
P C6 Fe 127.82(7) . . ?
C8 C7 C6 108.68(13) . . ?
C8 C7 Fe 70.43(8) . . ?
C6 C7 Fe 69.68(8) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 125.8 . . ?
C7 C8 C9 107.81(13) . . ?
C7 C8 Fe 68.90(8) . . ?
C9 C8 Fe 69.83(8) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 108.60(13) . . ?
C8 C9 Fe 69.72(8) . . ?
C10 C9 Fe 69.49(8) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 126.7 . . ?
C9 C10 C6 107.87(13) . . ?
C9 C10 Fe 69.88(8) . . ?
C6 C10 Fe 69.10(8) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 126.5 . . ?
C12 C11 C16 110.59(12) . . ?
C12 C11 P 110.65(10) . . ?
C16 C11 P 110.68(10) . . ?
C12 C11 H11 108.3 . . ?
C16 C11 H11 108.3 . . ?
P C11 H11 108.3 . . ?
C13 C12 C11 111.55(12) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.20(13) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.78(13) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.72(13) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C11 111.72(12) . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C11 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C22 110.79(12) . . ?
C18 C17 P 113.77(10) . . ?
C22 C17 P 111.00(10) . . ?
C18 C17 H17 107.0 . . ?
C22 C17 H17 107.0 . . ?
P C17 H17 107.0 . . ?
C19 C18 C17 111.36(13) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.75(13) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 111.80(14) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 111.02(14) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 110.59(13) . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C28 118.28(15) . . ?
C24 C23 Sb 123.16(12) . . ?
C28 C23 Sb 118.41(12) . . ?
C23 C24 C25 120.67(17) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.22(18) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.94(17) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.75(17) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 121.13(16) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C30 C29 C34 118.67(14) . . ?
C30 C29 Sb 119.57(11) . . ?
C34 C29 Sb 121.55(11) . . ?
C31 C30 C29 120.67(14) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 120.24(15) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.67(14) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.29(15) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.45(14) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_ja48
_database_code_depnum_ccdc_archive 'CCDC 2320745'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H43 B Cl2 Fe P Sb'
_chemical_formula_sum            'C34 H43 B Cl2 Fe P Sb'
_chemical_formula_weight         741.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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                   11.7235(4)
_cell_length_b                   12.4171(4)
_cell_length_c                   12.5216(4)
_cell_angle_alpha                85.4950(10)
_cell_angle_beta                 67.5660(10)
_cell_angle_gamma                78.0880(10)
_cell_volume                     1648.56(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9669
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.492
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.77
_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            32669
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7499
_reflns_number_gt                7329
_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 V8.40B (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)+(0.0166P)²+1.1776P] 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         7499
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0444
_refine_ls_wR_factor_gt          0.0441
_refine_ls_goodness_of_fit_ref   1.045
_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
Fe Fe 0.52819(2) 0.34688(2) 0.68164(2) 0.01371(4) Uani 1 1 d . . . . .
Sb Sb 0.83995(2) 0.25393(2) 0.45864(2) 0.01359(3) Uani 1 1 d . . . . .
Cl1 Cl 0.84806(3) 0.12357(3) 0.61503(3) 0.02169(7) Uani 1 1 d . . . . .
Cl2 Cl 0.83847(3) 0.38933(3) 0.30404(3) 0.02223(7) Uani 1 1 d . . . . .
P P 0.34022(3) 0.31197(3) 0.97116(3) 0.01490(7) Uani 1 1 d . U . . .
B B 0.47539(13) 0.30947(12) 1.02516(12) 0.0142(3) Uani 1 1 d . U . . .
H1B H 0.455945 0.279682 1.126867 0.017 Uiso 1 1 d R U . . .
H2B H 0.502106 0.393589 1.006780 0.017 Uiso 1 1 d R U . . .
H3B H 0.559808 0.244589 0.974580 0.017 Uiso 1 1 d R U . . .
C1 C 0.70498(12) 0.36682(11) 0.57913(11) 0.0146(2) Uani 1 1 d . . . . .
C2 C 0.68697(13) 0.37200(12) 0.69877(11) 0.0175(3) Uani 1 1 d . . . . .
H2 H 0.733115 0.324106 0.737438 0.021 Uiso 1 1 calc R U . . .
C3 C 0.58728(13) 0.46209(12) 0.74863(12) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.555931 0.485735 0.826661 0.024 Uiso 1 1 calc R U . . .
C4 C 0.54239(13) 0.51085(11) 0.66198(12) 0.0196(3) Uani 1 1 d . . . . .
H4 H 0.475116 0.571863 0.672715 0.024 Uiso 1 1 calc R U . . .
C5 C 0.61511(12) 0.45297(11) 0.55649(12) 0.0167(2) Uani 1 1 d . . . . .
H5 H 0.605772 0.468594 0.484443 0.020 Uiso 1 1 calc R U . . .
C6 C 0.39448(12) 0.28517(11) 0.81837(11) 0.0155(2) Uani 1 1 d . . . . .
C7 C 0.34192(13) 0.33423(12) 0.73528(12) 0.0184(3) Uani 1 1 d . . . . .
H7 H 0.272053 0.393360 0.749546 0.022 Uiso 1 1 calc R U . . .
C8 C 0.41265(14) 0.27889(13) 0.62803(12) 0.0217(3) Uani 1 1 d . . . . .
H8 H 0.398238 0.294921 0.558272 0.026 Uiso 1 1 calc R U . . .
C9 C 0.50853(14) 0.19556(12) 0.64294(12) 0.0207(3) Uani 1 1 d . . . . .
H9 H 0.568650 0.145839 0.585180 0.025 Uiso 1 1 calc R U . . .
C10 C 0.49887(13) 0.19949(11) 0.75958(12) 0.0179(3) Uani 1 1 d . . . . .
H10 H 0.552147 0.153491 0.792759 0.021 Uiso 1 1 calc R U . . .
C11 C 0.25132(13) 0.20316(12) 1.04165(12) 0.0188(3) Uani 1 1 d . . . . .
H11 H 0.217227 0.218117 1.126531 0.023 Uiso 1 1 calc R U . . .
C12 C 0.33680(14) 0.08892(12) 1.02336(14) 0.0247(3) Uani 1 1 d . . . . .
H12A H 0.372054 0.069575 0.940312 0.030 Uiso 1 1 calc R U . . .
H12B H 0.407619 0.090246 1.047570 0.030 Uiso 1 1 calc R U . . .
C13 C 0.26279(17) 0.00212(13) 1.09342(15) 0.0316(4) Uani 1 1 d . . . . .
H13A H 0.318144 -0.071411 1.077021 0.038 Uiso 1 1 calc R U . . .
H13B H 0.235613 0.017243 1.176847 0.038 Uiso 1 1 calc R U . . .
C14 C 0.14778(17) 0.00138(14) 1.06487(16) 0.0342(4) Uani 1 1 d . . . . .
H14A H 0.098904 -0.051564 1.116036 0.041 Uiso 1 1 calc R U . . .
H14B H 0.175293 -0.023238 0.984059 0.041 Uiso 1 1 calc R U . . .
C15 C 0.06423(16) 0.11531(15) 1.08011(18) 0.0357(4) Uani 1 1 d . . . . .
H15A H 0.027838 0.135749 1.162894 0.043 Uiso 1 1 calc R U . . .
H15B H -0.005953 0.113414 1.055181 0.043 Uiso 1 1 calc R U . . .
C16 C 0.13809(14) 0.20232(13) 1.00975(15) 0.0262(3) Uani 1 1 d . . . . .
H16A H 0.167154 0.186322 0.926307 0.031 Uiso 1 1 calc R U . . .
H16B H 0.082517 0.275785 1.024919 0.031 Uiso 1 1 calc R U . . .
C17 C 0.22304(12) 0.44087(11) 1.00112(11) 0.0170(3) Uani 1 1 d . . . . .
H17 H 0.157044 0.433063 0.971574 0.020 Uiso 1 1 calc R U . . .
C18 C 0.15954(14) 0.46029(12) 1.13279(12) 0.0229(3) Uani 1 1 d . . . . .
H18A H 0.117699 0.398050 1.169950 0.027 Uiso 1 1 calc R U . . .
H18B H 0.224298 0.463277 1.164538 0.027 Uiso 1 1 calc R U . . .
C19 C 0.06236(15) 0.56786(13) 1.16074(13) 0.0275(3) Uani 1 1 d . . . . .
H19A H -0.007287 0.561284 1.136887 0.033 Uiso 1 1 calc R U . . .
H19B H 0.026904 0.580222 1.245274 0.033 Uiso 1 1 calc R U . . .
C20 C 0.11892(15) 0.66622(13) 1.10015(13) 0.0248(3) Uani 1 1 d . . . . .
H20A H 0.181411 0.678693 1.130875 0.030 Uiso 1 1 calc R U . . .
H20B H 0.051885 0.732868 1.115991 0.030 Uiso 1 1 calc R U . . .
C21 C 0.18230(14) 0.64718(12) 0.97028(13) 0.0231(3) Uani 1 1 d . . . . .
H21A H 0.223440 0.709881 0.933489 0.028 Uiso 1 1 calc R U . . .
H21B H 0.117841 0.643785 0.938290 0.028 Uiso 1 1 calc R U . . .
C22 C 0.28043(13) 0.54042(11) 0.94142(12) 0.0194(3) Uani 1 1 d . . . . .
H22A H 0.349428 0.546834 0.966276 0.023 Uiso 1 1 calc R U . . .
H22B H 0.316601 0.528935 0.856744 0.023 Uiso 1 1 calc R U . . .
C23 C 1.02898(12) 0.26122(11) 0.42162(11) 0.0167(2) Uani 1 1 d . . . . .
C24 C 1.05956(16) 0.36169(14) 0.42819(17) 0.0326(4) Uani 1 1 d . . . . .
H24 H 0.996391 0.426535 0.446168 0.039 Uiso 1 1 calc R U . . .
C25 C 1.18316(17) 0.36714(15) 0.40835(18) 0.0367(4) Uani 1 1 d . . . . .
H25 H 1.204285 0.435583 0.414721 0.044 Uiso 1 1 calc R U . . .
C26 C 1.27544(14) 0.27317(14) 0.37936(14) 0.0273(3) Uani 1 1 d . . . . .
H26 H 1.359725 0.276746 0.367005 0.033 Uiso 1 1 calc R U . . .
C27 C 1.24507(15) 0.17446(14) 0.36842(16) 0.0317(4) Uani 1 1 d . . . . .
H27 H 1.309157 0.110496 0.345552 0.038 Uiso 1 1 calc R U . . .
C28 C 1.12119(14) 0.16769(12) 0.39062(14) 0.0265(3) Uani 1 1 d . . . . .
H28 H 1.100225 0.099115 0.384486 0.032 Uiso 1 1 calc R U . . .
C29 C 0.78713(13) 0.13934(12) 0.37780(12) 0.0205(3) Uani 1 1 d . . . . .
C30 C 0.83021(17) 0.02753(13) 0.38607(14) 0.0308(3) Uani 1 1 d . . . . .
H30 H 0.886122 0.001777 0.425005 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7902(2) -0.04658(16) 0.33636(17) 0.0444(5) Uani 1 1 d . . . . .
H31 H 0.820175 -0.123386 0.340165 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7072(2) -0.00870(18) 0.28165(16) 0.0458(5) Uani 1 1 d . . . . .
H32 H 0.678693 -0.059802 0.249835 0.055 Uiso 1 1 calc R U . . .
C33 C 0.66528(18) 0.10304(18) 0.27273(16) 0.0406(4) Uani 1 1 d . . . . .
H33 H 0.608836 0.128460 0.234269 0.049 Uiso 1 1 calc R U . . .
C34 C 0.70597(15) 0.17804(15) 0.32024(14) 0.0291(3) Uani 1 1 d . . . . .
H34 H 0.678607 0.254889 0.313457 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C1 2.0337(13) . ?
Fe C10 2.0355(13) . ?
Fe C2 2.0405(13) . ?
Fe C6 2.0535(13) . ?
Fe C9 2.0556(14) . ?
Fe C5 2.0593(13) . ?
Fe C7 2.0616(13) . ?
Fe C8 2.0623(14) . ?
Fe C4 2.0649(14) . ?
Fe C3 2.0667(14) . ?
Sb C1 2.0831(13) . ?
Sb C23 2.1039(13) . ?
Sb C29 2.1216(14) . ?
Sb Cl1 2.4585(3) . ?
Sb Cl2 2.4651(3) . ?
P C6 1.8053(13) . ?
P C11 1.8392(14) . ?
P C17 1.8392(14) . ?
P B 1.9401(14) . ?
B H1B 1.2449 . ?
B H2B 1.1333 . ?
B H3B 1.1411 . ?
C1 C5 1.4317(18) . ?
C1 C2 1.4357(18) . ?
C2 C3 1.421(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4230(19) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4381(18) . ?
C6 C10 1.4386(19) . ?
C7 C8 1.422(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.4250(19) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.527(2) . ?
C11 C12 1.536(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.530(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.523(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.532(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.5342(19) . ?
C17 C18 1.5435(18) . ?
C17 H17 1.0000 . ?
C18 C19 1.531(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.523(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5296(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.379(2) . ?
C23 C24 1.384(2) . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.386(2) . ?
C29 C34 1.391(2) . ?
C30 C31 1.395(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(2) . ?
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 Fe C10 120.08(5) . . ?
C1 Fe C2 41.27(5) . . ?
C10 Fe C2 104.90(6) . . ?
C1 Fe C6 155.87(5) . . ?
C10 Fe C6 41.20(5) . . ?
C2 Fe C6 119.57(5) . . ?
C1 Fe C9 107.06(5) . . ?
C10 Fe C9 40.77(5) . . ?
C2 Fe C9 122.64(6) . . ?
C6 Fe C9 68.73(5) . . ?
C1 Fe C5 40.94(5) . . ?
C10 Fe C5 156.97(5) . . ?
C2 Fe C5 69.12(5) . . ?
C6 Fe C5 161.17(5) . . ?
C9 Fe C5 122.56(6) . . ?
C1 Fe C7 161.50(5) . . ?
C10 Fe C7 68.77(6) . . ?
C2 Fe C7 156.54(5) . . ?
C6 Fe C7 40.91(5) . . ?
C9 Fe C7 68.12(6) . . ?
C5 Fe C7 125.34(5) . . ?
C1 Fe C8 124.58(5) . . ?
C10 Fe C8 68.44(6) . . ?
C2 Fe C8 160.18(6) . . ?
C6 Fe C8 68.51(5) . . ?
C9 Fe C8 40.37(6) . . ?
C5 Fe C8 109.29(6) . . ?
C7 Fe C8 40.35(5) . . ?
C1 Fe C4 68.22(5) . . ?
C10 Fe C4 159.84(6) . . ?
C2 Fe C4 68.38(6) . . ?
C6 Fe C4 124.20(5) . . ?
C9 Fe C4 158.77(6) . . ?
C5 Fe C4 40.37(5) . . ?
C7 Fe C4 109.40(6) . . ?
C8 Fe C4 124.04(6) . . ?
C1 Fe C3 68.26(5) . . ?
C10 Fe C3 122.56(6) . . ?
C2 Fe C3 40.49(5) . . ?
C6 Fe C3 106.79(5) . . ?
C9 Fe C3 159.18(6) . . ?
C5 Fe C3 68.09(6) . . ?
C7 Fe C3 122.64(6) . . ?
C8 Fe C3 158.74(6) . . ?
C4 Fe C3 40.26(6) . . ?
C1 Sb C23 116.45(5) . . ?
C1 Sb C29 121.08(5) . . ?
C23 Sb C29 122.47(5) . . ?
C1 Sb Cl1 90.14(4) . . ?
C23 Sb Cl1 88.56(4) . . ?
C29 Sb Cl1 91.63(4) . . ?
C1 Sb Cl2 89.39(4) . . ?
C23 Sb Cl2 89.22(4) . . ?
C29 Sb Cl2 90.93(4) . . ?
Cl1 Sb Cl2 177.250(12) . . ?
C6 P C11 104.88(6) . . ?
C6 P C17 107.09(6) . . ?
C11 P C17 105.46(6) . . ?
C6 P B 113.45(6) . . ?
C11 P B 110.63(6) . . ?
C17 P B 114.58(6) . . ?
P B H1B 116.6 . . ?
P B H2B 107.1 . . ?
H1B B H2B 112.5 . . ?
P B H3B 109.2 . . ?
H1B B H3B 102.1 . . ?
H2B B H3B 109.2 . . ?
C5 C1 C2 108.41(11) . . ?
C5 C1 Fe 70.49(7) . . ?
C2 C1 Fe 69.62(7) . . ?
C5 C1 Sb 125.81(10) . . ?
C2 C1 Sb 125.78(10) . . ?
Fe C1 Sb 126.07(6) . . ?
C3 C2 C1 107.27(12) . . ?
C3 C2 Fe 70.75(8) . . ?
C1 C2 Fe 69.11(7) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe C2 H2 125.4 . . ?
C2 C3 C4 108.48(12) . . ?
C2 C3 Fe 68.77(8) . . ?
C4 C3 Fe 69.80(8) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 127.2 . . ?
C3 C4 C5 108.58(12) . . ?
C3 C4 Fe 69.94(8) . . ?
C5 C4 Fe 69.61(8) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 107.25(12) . . ?
C4 C5 Fe 70.03(8) . . ?
C1 C5 Fe 68.57(7) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe C5 H5 126.6 . . ?
C7 C6 C10 107.09(12) . . ?
C7 C6 P 129.49(10) . . ?
C10 C6 P 123.25(10) . . ?
C7 C6 Fe 69.84(7) . . ?
C10 C6 Fe 68.73(7) . . ?
P C6 Fe 129.94(7) . . ?
C8 C7 C6 108.17(12) . . ?
C8 C7 Fe 69.85(8) . . ?
C6 C7 Fe 69.25(7) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.6 . . ?
C9 C8 C7 108.40(12) . . ?
C9 C8 Fe 69.56(8) . . ?
C7 C8 Fe 69.79(8) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.4 . . ?
C8 C9 C10 108.16(12) . . ?
C8 C9 Fe 70.07(8) . . ?
C10 C9 Fe 68.86(8) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.7 . . ?
C9 C10 C6 108.18(12) . . ?
C9 C10 Fe 70.38(8) . . ?
C6 C10 Fe 70.07(7) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 125.2 . . ?
C16 C11 C12 110.71(12) . . ?
C16 C11 P 114.63(10) . . ?
C12 C11 P 111.84(10) . . ?
C16 C11 H11 106.4 . . ?
C12 C11 H11 106.4 . . ?
P C11 H11 106.4 . . ?
C13 C12 C11 110.50(12) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.78(13) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 111.29(14) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.53(14) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 110.65(13) . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C22 C17 C18 110.01(11) . . ?
C22 C17 P 112.42(9) . . ?
C18 C17 P 109.69(9) . . ?
C22 C17 H17 108.2 . . ?
C18 C17 H17 108.2 . . ?
P C17 H17 108.2 . . ?
C19 C18 C17 111.04(12) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 112.16(13) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 110.85(12) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.57(12) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 111.59(11) . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C24 120.41(13) . . ?
C28 C23 Sb 120.67(10) . . ?
C24 C23 Sb 118.92(11) . . ?
C23 C24 C25 119.60(15) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.10(15) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.88(15) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.42(15) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 119.51(14) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C34 121.01(14) . . ?
C30 C29 Sb 119.91(12) . . ?
C34 C29 Sb 119.05(11) . . ?
C29 C30 C31 118.99(18) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 120.22(19) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.60(17) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 119.82(18) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 119.33(17) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_ja34
_database_code_depnum_ccdc_archive 'CCDC 2320752'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Au2 Cl2 Fe P Sb'
_chemical_formula_sum            'C34 H40 Au2 Cl2 Fe P Sb'
_chemical_formula_weight         1122.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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                   13.8052(3)
_cell_length_b                   14.1907(3)
_cell_length_c                   18.1418(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.8300(10)
_cell_angle_gamma                90
_cell_volume                     3465.34(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9625
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    9.845
_shelx_estimated_absorpt_T_min   0.320
_shelx_estimated_absorpt_T_max   0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.58
_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            55243
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         27.504
_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             7925
_reflns_number_gt                7645
_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 V8.40B (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)+(0.0072P)²+3.0140P] 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         7925
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0126
_refine_ls_wR_factor_ref         0.0271
_refine_ls_wR_factor_gt          0.0267
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Au1 Au 0.81847(2) 0.54286(2) 0.66559(2) 0.01646(2) Uani 1 1 d . . . . .
Au2 Au 0.60103(2) 0.56368(2) 0.68891(2) 0.01383(2) Uani 1 1 d . . . . .
Fe Fe 0.71409(2) 0.37597(2) 0.85381(2) 0.01290(5) Uani 1 1 d . . . . .
Sb Sb 0.89028(2) 0.54352(2) 0.80461(2) 0.01367(3) Uani 1 1 d . . . . .
P P 0.53119(3) 0.42241(3) 0.69385(3) 0.01271(9) Uani 1 1 d . . . . .
Cl1 Cl 0.76867(4) 0.53261(4) 0.53628(3) 0.02762(12) Uani 1 1 d . . . . .
Cl2 Cl 0.66746(4) 0.71315(3) 0.70080(3) 0.02514(11) Uani 1 1 d . . . . .
C1 C 0.80374(13) 0.49168(14) 0.87752(10) 0.0146(4) Uani 1 1 d . . . . .
C2 C 0.70398(14) 0.51566(14) 0.88095(11) 0.0153(4) Uani 1 1 d . . . . .
H2 H 0.663653 0.561989 0.851031 0.018 Uiso 1 1 calc R U . . .
C3 C 0.67582(15) 0.45818(14) 0.93683(11) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.613450 0.459760 0.950761 0.022 Uiso 1 1 calc R U . . .
C4 C 0.75642(15) 0.39807(15) 0.96828(11) 0.0186(4) Uani 1 1 d . . . . .
H4 H 0.757404 0.352584 1.006860 0.022 Uiso 1 1 calc R U . . .
C5 C 0.83557(14) 0.41769(14) 0.93203(11) 0.0169(4) Uani 1 1 d . . . . .
H5 H 0.898471 0.387345 0.942000 0.020 Uiso 1 1 calc R U . . .
C6 C 0.61779(14) 0.34438(14) 0.75311(10) 0.0140(4) Uani 1 1 d . . . . .
C7 C 0.60236(14) 0.28115(14) 0.81127(11) 0.0158(4) Uani 1 1 d . . . . .
H7 H 0.541932 0.272535 0.827256 0.019 Uiso 1 1 calc R U . . .
C8 C 0.69367(15) 0.23362(14) 0.84077(11) 0.0190(4) Uani 1 1 d . . . . .
H8 H 0.704779 0.188419 0.880380 0.023 Uiso 1 1 calc R U . . .
C9 C 0.76530(15) 0.26523(14) 0.80093(12) 0.0195(4) Uani 1 1 d . . . . .
H9 H 0.832147 0.244213 0.808808 0.023 Uiso 1 1 calc R U . . .
C10 C 0.71966(14) 0.33362(14) 0.74738(11) 0.0158(4) Uani 1 1 d . . . . .
H10 H 0.750923 0.366708 0.713495 0.019 Uiso 1 1 calc R U . . .
C11 C 0.49204(14) 0.36076(14) 0.60319(11) 0.0155(4) Uani 1 1 d . . . . .
H11 H 0.446089 0.403907 0.568284 0.019 Uiso 1 1 calc R U . . .
C12 C 0.43487(16) 0.26946(15) 0.60855(11) 0.0208(4) Uani 1 1 d . . . . .
H12A H 0.376326 0.283118 0.629915 0.025 Uiso 1 1 calc R U . . .
H12B H 0.478062 0.224610 0.642689 0.025 Uiso 1 1 calc R U . . .
C13 C 0.40086(17) 0.22525(16) 0.52996(12) 0.0259(5) Uani 1 1 d . . . . .
H13A H 0.365782 0.165352 0.534305 0.031 Uiso 1 1 calc R U . . .
H13B H 0.353632 0.268281 0.497151 0.031 Uiso 1 1 calc R U . . .
C14 C 0.48829(18) 0.20627(17) 0.49403(13) 0.0306(5) Uani 1 1 d . . . . .
H14A H 0.532201 0.158433 0.524176 0.037 Uiso 1 1 calc R U . . .
H14B H 0.463716 0.180657 0.442508 0.037 Uiso 1 1 calc R U . . .
C15 C 0.54708(18) 0.2954(2) 0.48963(13) 0.0332(6) Uani 1 1 d . . . . .
H15A H 0.505483 0.340314 0.454499 0.040 Uiso 1 1 calc R U . . .
H15B H 0.606021 0.280040 0.469231 0.040 Uiso 1 1 calc R U . . .
C16 C 0.58098(16) 0.34184(18) 0.56752(12) 0.0264(5) Uani 1 1 d . . . . .
H16A H 0.628865 0.300043 0.601049 0.032 Uiso 1 1 calc R U . . .
H16B H 0.615077 0.401989 0.562126 0.032 Uiso 1 1 calc R U . . .
C17 C 0.42057(13) 0.42919(14) 0.73367(11) 0.0145(4) Uani 1 1 d . . . . .
H17 H 0.398618 0.363486 0.741441 0.017 Uiso 1 1 calc R U . . .
C18 C 0.44171(15) 0.47996(15) 0.81039(11) 0.0196(4) Uani 1 1 d . . . . .
H18A H 0.495481 0.446726 0.846132 0.023 Uiso 1 1 calc R U . . .
H18B H 0.464363 0.545053 0.804065 0.023 Uiso 1 1 calc R U . . .
C19 C 0.34826(15) 0.48287(16) 0.84284(12) 0.0230(4) Uani 1 1 d . . . . .
H19A H 0.328681 0.417801 0.852824 0.028 Uiso 1 1 calc R U . . .
H19B H 0.362920 0.517439 0.891452 0.028 Uiso 1 1 calc R U . . .
C20 C 0.26291(17) 0.53078(17) 0.78846(14) 0.0277(5) Uani 1 1 d . . . . .
H20A H 0.279254 0.598051 0.783352 0.033 Uiso 1 1 calc R U . . .
H20B H 0.202334 0.527545 0.809077 0.033 Uiso 1 1 calc R U . . .
C21 C 0.24279(16) 0.48398(19) 0.71093(14) 0.0313(5) Uani 1 1 d . . . . .
H21A H 0.190481 0.519733 0.675836 0.038 Uiso 1 1 calc R U . . .
H21B H 0.217659 0.419318 0.715155 0.038 Uiso 1 1 calc R U . . .
C22 C 0.33572(15) 0.47923(17) 0.67819(12) 0.0239(5) Uani 1 1 d . . . . .
H22A H 0.356756 0.543818 0.668255 0.029 Uiso 1 1 calc R U . . .
H22B H 0.320348 0.444611 0.629609 0.029 Uiso 1 1 calc R U . . .
C23 C 0.94799(15) 0.66996(14) 0.86068(11) 0.0172(4) Uani 1 1 d . . . . .
C24 C 1.04676(16) 0.69541(16) 0.86547(13) 0.0242(5) Uani 1 1 d . . . . .
H24 H 1.088682 0.656380 0.843516 0.029 Uiso 1 1 calc R U . . .
C25 C 1.08375(18) 0.77804(17) 0.90245(14) 0.0313(5) Uani 1 1 d . . . . .
H25 H 1.151061 0.795315 0.905725 0.038 Uiso 1 1 calc R U . . .
C26 C 1.0234(2) 0.83496(17) 0.93434(14) 0.0362(6) Uani 1 1 d . . . . .
H26 H 1.049166 0.891185 0.959727 0.043 Uiso 1 1 calc R U . . .
C27 C 0.9251(2) 0.81020(18) 0.92939(15) 0.0378(6) Uani 1 1 d . . . . .
H27 H 0.883540 0.849381 0.951553 0.045 Uiso 1 1 calc R U . . .
C28 C 0.88713(18) 0.72795(16) 0.89198(13) 0.0278(5) Uani 1 1 d . . . . .
H28 H 0.819418 0.711619 0.887926 0.033 Uiso 1 1 calc R U . . .
C29 C 1.01036(14) 0.44972(14) 0.83702(11) 0.0154(4) Uani 1 1 d . . . . .
C30 C 1.02507(15) 0.37809(16) 0.78886(12) 0.0224(4) Uani 1 1 d . . . . .
H30 H 0.985739 0.375405 0.738784 0.027 Uiso 1 1 calc R U . . .
C31 C 1.09715(16) 0.31035(17) 0.81370(13) 0.0279(5) Uani 1 1 d . . . . .
H31 H 1.107329 0.261390 0.780514 0.033 Uiso 1 1 calc R U . . .
C32 C 1.15455(16) 0.31370(16) 0.88687(13) 0.0252(5) Uani 1 1 d . . . . .
H32 H 1.203026 0.266406 0.904002 0.030 Uiso 1 1 calc R U . . .
C33 C 1.14127(14) 0.38565(16) 0.93472(11) 0.0206(4) Uani 1 1 d . . . . .
H33 H 1.181390 0.388518 0.984517 0.025 Uiso 1 1 calc R U . . .
C34 C 1.06922(14) 0.45401(15) 0.91016(11) 0.0183(4) Uani 1 1 d . . . . .
H34 H 1.060072 0.503587 0.943141 0.022 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
Au1 Cl1 2.2981(5) . ?
Au1 Sb 2.49670(15) . ?
Au1 Au2 3.13715(12) . ?
Au2 P 2.2349(5) . ?
Au2 Cl2 2.3020(5) . ?
Fe C5 2.0298(19) . ?
Fe C10 2.0399(19) . ?
Fe C1 2.0436(19) . ?
Fe C8 2.046(2) . ?
Fe C9 2.047(2) . ?
Fe C4 2.0527(19) . ?
Fe C2 2.055(2) . ?
Fe C6 2.0560(18) . ?
Fe C7 2.0631(19) . ?
Fe C3 2.064(2) . ?
Sb C1 2.1023(19) . ?
Sb C29 2.1055(19) . ?
Sb C23 2.128(2) . ?
P C6 1.800(2) . ?
P C17 1.8311(19) . ?
P C11 1.8351(19) . ?
C1 C2 1.433(3) . ?
C1 C5 1.442(3) . ?
C2 C3 1.421(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.436(3) . ?
C6 C10 1.441(3) . ?
C7 C8 1.425(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.531(3) . ?
C11 C16 1.533(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.533(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.514(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.535(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.537(3) . ?
C17 C22 1.538(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.533(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.530(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.385(3) . ?
C23 C24 1.394(3) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 C34 1.395(3) . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(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
Cl1 Au1 Sb 173.293(15) . . ?
Cl1 Au1 Au2 93.744(14) . . ?
Sb Au1 Au2 92.324(4) . . ?
P Au2 Cl2 171.583(19) . . ?
P Au2 Au1 110.805(13) . . ?
Cl2 Au2 Au1 74.106(13) . . ?
C5 Fe C10 123.28(8) . . ?
C5 Fe C1 41.47(8) . . ?
C10 Fe C1 106.71(8) . . ?
C5 Fe C8 116.11(8) . . ?
C10 Fe C8 68.46(8) . . ?
C1 Fe C8 151.52(8) . . ?
C5 Fe C9 103.52(8) . . ?
C10 Fe C9 40.60(8) . . ?
C1 Fe C9 117.35(8) . . ?
C8 Fe C9 40.62(8) . . ?
C5 Fe C4 40.77(8) . . ?
C10 Fe C4 160.14(8) . . ?
C1 Fe C4 68.98(8) . . ?
C8 Fe C4 105.59(8) . . ?
C9 Fe C4 122.75(8) . . ?
C5 Fe C2 68.94(8) . . ?
C10 Fe C2 122.00(8) . . ?
C1 Fe C2 40.94(7) . . ?
C8 Fe C2 164.85(8) . . ?
C9 Fe C2 154.39(8) . . ?
C4 Fe C2 68.25(8) . . ?
C5 Fe C6 162.88(8) . . ?
C10 Fe C6 41.20(7) . . ?
C1 Fe C6 127.16(8) . . ?
C8 Fe C6 68.69(8) . . ?
C9 Fe C6 68.82(8) . . ?
C4 Fe C6 156.19(8) . . ?
C2 Fe C6 111.00(8) . . ?
C5 Fe C7 152.22(8) . . ?
C10 Fe C7 68.65(8) . . ?
C1 Fe C7 165.99(8) . . ?
C8 Fe C7 40.58(8) . . ?
C9 Fe C7 68.37(8) . . ?
C4 Fe C7 119.96(8) . . ?
C2 Fe C7 129.34(8) . . ?
C6 Fe C7 40.82(8) . . ?
C5 Fe C3 68.32(8) . . ?
C10 Fe C3 157.91(8) . . ?
C1 Fe C3 68.50(8) . . ?
C8 Fe C3 126.25(8) . . ?
C9 Fe C3 161.20(8) . . ?
C4 Fe C3 40.28(8) . . ?
C2 Fe C3 40.36(8) . . ?
C6 Fe C3 123.48(8) . . ?
C7 Fe C3 110.50(8) . . ?
C1 Sb C29 97.19(7) . . ?
C1 Sb C23 101.48(8) . . ?
C29 Sb C23 102.21(8) . . ?
C1 Sb Au1 118.73(5) . . ?
C29 Sb Au1 113.02(5) . . ?
C23 Sb Au1 120.57(5) . . ?
C6 P C17 107.34(9) . . ?
C6 P C11 105.45(9) . . ?
C17 P C11 105.86(9) . . ?
C6 P Au2 109.91(6) . . ?
C17 P Au2 111.94(7) . . ?
C11 P Au2 115.82(7) . . ?
C2 C1 C5 107.00(17) . . ?
C2 C1 Fe 69.95(11) . . ?
C5 C1 Fe 68.75(11) . . ?
C2 C1 Sb 129.04(14) . . ?
C5 C1 Sb 123.85(14) . . ?
Fe C1 Sb 123.43(9) . . ?
C3 C2 C1 108.20(17) . . ?
C3 C2 Fe 70.18(11) . . ?
C1 C2 Fe 69.11(11) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 126.4 . . ?
C4 C3 C2 108.54(18) . . ?
C4 C3 Fe 69.42(11) . . ?
C2 C3 Fe 69.46(11) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 127.0 . . ?
C3 C4 C5 108.12(18) . . ?
C3 C4 Fe 70.30(11) . . ?
C5 C4 Fe 68.75(11) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.6 . . ?
C4 C5 C1 108.13(17) . . ?
C4 C5 Fe 70.48(11) . . ?
C1 C5 Fe 69.78(11) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 125.4 . . ?
C7 C6 C10 107.04(17) . . ?
C7 C6 P 129.48(14) . . ?
C10 C6 P 123.46(15) . . ?
C7 C6 Fe 69.86(10) . . ?
C10 C6 Fe 68.80(10) . . ?
P C6 Fe 127.53(10) . . ?
C8 C7 C6 107.96(17) . . ?
C8 C7 Fe 69.07(11) . . ?
C6 C7 Fe 69.32(10) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 127.2 . . ?
C9 C8 C7 108.49(18) . . ?
C9 C8 Fe 69.73(12) . . ?
C7 C8 Fe 70.35(11) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 125.7 . . ?
C10 C9 C8 108.12(17) . . ?
C10 C9 Fe 69.43(11) . . ?
C8 C9 Fe 69.65(11) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 108.38(17) . . ?
C9 C10 Fe 69.97(11) . . ?
C6 C10 Fe 70.00(11) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 125.8 . . ?
C12 C11 C16 110.55(17) . . ?
C12 C11 P 113.56(13) . . ?
C16 C11 P 110.95(13) . . ?
C12 C11 H11 107.1 . . ?
C16 C11 H11 107.1 . . ?
P C11 H11 107.1 . . ?
C11 C12 C13 110.06(17) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 111.32(18) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.17(19) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.56(19) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 110.77(17) . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 109.88(17) . . ?
C18 C17 P 112.01(13) . . ?
C22 C17 P 110.28(14) . . ?
C18 C17 H17 108.2 . . ?
C22 C17 H17 108.2 . . ?
P C17 H17 108.2 . . ?
C19 C18 C17 110.71(17) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.11(18) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 111.12(18) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 112.38(19) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C17 110.40(17) . . ?
C21 C22 H22A 109.6 . . ?
C17 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C17 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C28 C23 C24 119.6(2) . . ?
C28 C23 Sb 120.01(15) . . ?
C24 C23 Sb 120.35(15) . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.1(2) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C34 119.75(18) . . ?
C30 C29 Sb 120.31(14) . . ?
C34 C29 Sb 119.62(14) . . ?
C29 C30 C31 119.98(19) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.06(19) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 119.91(19) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_ja108
_database_code_depnum_ccdc_archive 'CCDC 2320748'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 Cl4 Fe O2 P Sb, C6 H14'
_chemical_formula_sum            'C46 H54 Cl4 Fe O2 P Sb'
_chemical_formula_weight         989.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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                   26.5835(10)
_cell_length_b                   9.6286(3)
_cell_length_c                   33.6668(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.9560(10)
_cell_angle_gamma                90
_cell_volume                     8596.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9252
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.46
_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.290
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_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 III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            103870
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         27.491
_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             19730
_reflns_number_gt                17806
_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    'SHELXLT-2014  (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0320P)²+31.2536P] 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         19730
_refine_ls_number_parameters     1040
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.08789(2) 0.02984(5) 0.55576(2) 0.01552(10) Uani 1 1 d . . . . .
Sb1 Sb 0.17230(2) 0.29488(2) 0.60151(2) 0.01322(5) Uani 1 1 d . . . . .
P1 P 0.14729(3) 0.05516(9) 0.64363(2) 0.01628(16) Uani 1 1 d . . . . .
Cl1 Cl 0.30633(3) 0.00381(9) 0.54031(2) 0.02361(17) Uani 1 1 d . . . . .
Cl2 Cl 0.41357(3) 0.06837(12) 0.58134(3) 0.0357(2) Uani 1 1 d . . . . .
Cl3 Cl 0.42307(3) 0.25105(13) 0.65804(3) 0.0418(3) Uani 1 1 d . . . . .
Cl4 Cl 0.32493(3) 0.37082(11) 0.69290(3) 0.0322(2) Uani 1 1 d . . . . .
O1 O 0.23252(8) 0.3015(3) 0.64451(6) 0.0184(5) Uani 1 1 d . . . . .
O2 O 0.22285(8) 0.1480(2) 0.57931(6) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.11418(12) 0.2258(3) 0.55864(9) 0.0152(6) Uani 1 1 d . . . . .
C2 C 0.12284(13) 0.1670(4) 0.52079(9) 0.0189(6) Uani 1 1 d . . . . .
H2 H 0.1547 0.1554 0.5101 0.023 Uiso 1 1 calc R U . . .
C3 C 0.07529(13) 0.1289(4) 0.50197(9) 0.0219(7) Uani 1 1 d . . . . .
H3 H 0.0700 0.0867 0.4765 0.026 Uiso 1 1 calc R U . . .
C4 C 0.03721(13) 0.1644(4) 0.52761(10) 0.0224(7) Uani 1 1 d . . . . .
H4 H 0.0020 0.1500 0.5224 0.027 Uiso 1 1 calc R U . . .
C5 C 0.06120(12) 0.2256(4) 0.56258(9) 0.0190(6) Uani 1 1 d . . . . .
H5 H 0.0447 0.2603 0.5847 0.023 Uiso 1 1 calc R U . . .
C6 C 0.11648(12) -0.0588(4) 0.60694(9) 0.0195(7) Uani 1 1 d . . . . .
C7 C 0.14114(14) -0.1122(4) 0.57344(10) 0.0229(7) Uani 1 1 d . . . . .
H7 H 0.1761 -0.1053 0.5695 0.028 Uiso 1 1 calc R U . . .
C8 C 0.10414(15) -0.1771(4) 0.54733(11) 0.0285(8) Uani 1 1 d . . . . .
H8 H 0.1101 -0.2220 0.5230 0.034 Uiso 1 1 calc R U . . .
C9 C 0.05665(15) -0.1631(4) 0.56389(11) 0.0287(8) Uani 1 1 d . . . . .
H9 H 0.0254 -0.1969 0.5524 0.034 Uiso 1 1 calc R U . . .
C10 C 0.06373(13) -0.0899(4) 0.60059(10) 0.0240(7) Uani 1 1 d . . . . .
H10 H 0.0382 -0.0660 0.6178 0.029 Uiso 1 1 calc R U . . .
C11 C 0.10671(12) 0.0794(4) 0.68535(9) 0.0191(6) Uani 1 1 d . . . . .
H11 H 0.1277 0.1336 0.7057 0.023 Uiso 1 1 calc R U . . .
C12 C 0.05905(12) 0.1680(4) 0.67606(10) 0.0214(7) Uani 1 1 d . . . . .
H12A H 0.0680 0.2543 0.6622 0.026 Uiso 1 1 calc R U . . .
H12B H 0.0344 0.1157 0.6584 0.026 Uiso 1 1 calc R U . . .
C13 C 0.03576(13) 0.2037(4) 0.71526(11) 0.0266(8) Uani 1 1 d . . . . .
H13A H 0.0603 0.2580 0.7324 0.032 Uiso 1 1 calc R U . . .
H13B H 0.0054 0.2617 0.7096 0.032 Uiso 1 1 calc R U . . .
C14 C 0.02139(14) 0.0729(4) 0.73716(11) 0.0295(8) Uani 1 1 d . . . . .
H14A H 0.0075 0.0986 0.7627 0.035 Uiso 1 1 calc R U . . .
H14B H -0.0050 0.0219 0.7209 0.035 Uiso 1 1 calc R U . . .
C15 C 0.06719(14) -0.0202(4) 0.74521(11) 0.0290(8) Uani 1 1 d . . . . .
H15A H 0.0567 -0.1076 0.7577 0.035 Uiso 1 1 calc R U . . .
H15B H 0.0918 0.0268 0.7641 0.035 Uiso 1 1 calc R U . . .
C16 C 0.09256(13) -0.0542(4) 0.70659(11) 0.0244(7) Uani 1 1 d . . . . .
H16A H 0.1233 -0.1103 0.7130 0.029 Uiso 1 1 calc R U . . .
H16B H 0.0692 -0.1097 0.6888 0.029 Uiso 1 1 calc R U . . .
C17 C 0.20423(12) -0.0404(4) 0.66361(9) 0.0187(6) Uani 1 1 d . . . . .
H17 H 0.2307 -0.0207 0.6447 0.022 Uiso 1 1 calc R U . . .
C18 C 0.20062(13) -0.1991(4) 0.66571(11) 0.0237(7) Uani 1 1 d . . . . .
H18A H 0.1751 -0.2258 0.6844 0.028 Uiso 1 1 calc R U . . .
H18B H 0.1898 -0.2365 0.6391 0.028 Uiso 1 1 calc R U . . .
C19 C 0.25174(13) -0.2607(4) 0.67979(11) 0.0272(8) Uani 1 1 d . . . . .
H19A H 0.2485 -0.3626 0.6825 0.033 Uiso 1 1 calc R U . . .
H19B H 0.2763 -0.2421 0.6596 0.033 Uiso 1 1 calc R U . . .
C20 C 0.27141(15) -0.1993(4) 0.71956(11) 0.0309(8) Uani 1 1 d . . . . .
H20A H 0.3052 -0.2379 0.7272 0.037 Uiso 1 1 calc R U . . .
H20B H 0.2486 -0.2258 0.7404 0.037 Uiso 1 1 calc R U . . .
C21 C 0.27475(14) -0.0413(4) 0.71732(12) 0.0311(8) Uani 1 1 d . . . . .
H21A H 0.2857 -0.0040 0.7439 0.037 Uiso 1 1 calc R U . . .
H21B H 0.3003 -0.0150 0.6986 0.037 Uiso 1 1 calc R U . . .
C22 C 0.22413(13) 0.0220(4) 0.70340(10) 0.0226(7) Uani 1 1 d . . . . .
H22A H 0.2279 0.1237 0.7005 0.027 Uiso 1 1 calc R U . . .
H22B H 0.1995 0.0050 0.7236 0.027 Uiso 1 1 calc R U . . .
C23 C 0.20321(12) 0.4579(3) 0.56794(9) 0.0177(6) Uani 1 1 d . . . . .
C24 C 0.24058(13) 0.5443(4) 0.58528(10) 0.0231(7) Uani 1 1 d . . . . .
H24 H 0.2534 0.5282 0.6119 0.028 Uiso 1 1 calc R U . . .
C25 C 0.25918(13) 0.6533(4) 0.56401(12) 0.0272(8) Uani 1 1 d . . . . .
H25 H 0.2849 0.7110 0.5760 0.033 Uiso 1 1 calc R U . . .
C26 C 0.24053(13) 0.6791(4) 0.52527(11) 0.0254(7) Uani 1 1 d . . . . .
H26 H 0.2533 0.7545 0.5108 0.030 Uiso 1 1 calc R U . . .
C27 C 0.20322(14) 0.5949(4) 0.50771(10) 0.0258(7) Uani 1 1 d . . . . .
H27 H 0.1904 0.6123 0.4811 0.031 Uiso 1 1 calc R U . . .
C28 C 0.18439(13) 0.4849(4) 0.52884(10) 0.0223(7) Uani 1 1 d . . . . .
H28 H 0.1586 0.4276 0.5167 0.027 Uiso 1 1 calc R U . . .
C29 C 0.13310(12) 0.4244(3) 0.64050(9) 0.0167(6) Uani 1 1 d . . . . .
C30 C 0.09368(13) 0.5064(4) 0.62444(10) 0.0214(7) Uani 1 1 d . . . . .
H30 H 0.0858 0.5077 0.5965 0.026 Uiso 1 1 calc R U . . .
C31 C 0.06575(14) 0.5865(4) 0.64942(12) 0.0285(8) Uani 1 1 d . . . . .
H31 H 0.0386 0.6420 0.6386 0.034 Uiso 1 1 calc R U . . .
C32 C 0.07763(14) 0.5848(4) 0.69002(12) 0.0292(8) Uani 1 1 d . . . . .
H32 H 0.0580 0.6376 0.7071 0.035 Uiso 1 1 calc R U . . .
C33 C 0.11780(13) 0.5074(4) 0.70610(10) 0.0249(7) Uani 1 1 d . . . . .
H33 H 0.1263 0.5095 0.7340 0.030 Uiso 1 1 calc R U . . .
C34 C 0.14556(12) 0.4267(4) 0.68149(9) 0.0195(6) Uani 1 1 d . . . . .
H34 H 0.1731 0.3730 0.6925 0.023 Uiso 1 1 calc R U . . .
C35 C 0.27421(11) 0.2484(3) 0.63109(9) 0.0158(6) Uani 1 1 d . . . . .
C36 C 0.26926(12) 0.1666(3) 0.59616(9) 0.0154(6) Uani 1 1 d . . . . .
C37 C 0.31248(12) 0.1087(3) 0.58203(9) 0.0176(6) Uani 1 1 d . . . . .
C38 C 0.36001(12) 0.1348(4) 0.60091(10) 0.0229(7) Uani 1 1 d . . . . .
C39 C 0.36449(12) 0.2166(4) 0.63490(11) 0.0256(8) Uani 1 1 d . . . . .
C40 C 0.32132(12) 0.2717(4) 0.65005(10) 0.0208(7) Uani 1 1 d . . . . .
Sb11 Sb 0.32438(2) 0.64260(2) 0.39862(2) 0.01559(6) Uani 1 1 d . . . . .
Fe11 Fe 0.40949(2) 0.90554(5) 0.44534(2) 0.01913(10) Uani 1 1 d . . . . .
P11 P 0.35094(3) 0.88459(9) 0.35726(2) 0.01726(16) Uani 1 1 d . . . . .
Cl11 Cl 0.19034(3) 0.93534(9) 0.45876(2) 0.02548(18) Uani 1 1 d . . . . .
Cl12 Cl 0.08407(4) 0.88577(15) 0.41440(4) 0.0480(3) Uani 1 1 d . . . . .
Cl13 Cl 0.07588(4) 0.7121(2) 0.33628(4) 0.0708(5) Uani 1 1 d . . . . .
Cl14 Cl 0.17362(4) 0.57959(14) 0.30413(3) 0.0430(3) Uani 1 1 d . . . . .
O11 O 0.26493(8) 0.6371(3) 0.35509(7) 0.0203(5) Uani 1 1 d . . . . .
O12 O 0.27383(8) 0.7894(3) 0.42060(7) 0.0194(5) Uani 1 1 d . . . . .
C101 C 0.38127(12) 0.7098(4) 0.44190(9) 0.0185(6) Uani 1 1 d . . . . .
C102 C 0.37190(14) 0.7718(4) 0.47949(10) 0.0234(7) Uani 1 1 d . . . . .
H102 H 0.3396 0.7859 0.4893 0.028 Uiso 1 1 calc R U . . .
C103 C 0.41864(15) 0.8085(4) 0.49956(10) 0.0283(8) Uani 1 1 d . . . . .
H103 H 0.4231 0.8519 0.5249 0.034 Uiso 1 1 calc R U . . .
C104 C 0.45786(14) 0.7690(4) 0.47504(11) 0.0292(8) Uani 1 1 d . . . . .
H104 H 0.4930 0.7814 0.4813 0.035 Uiso 1 1 calc R U . . .
C105 C 0.43534(13) 0.7076(4) 0.43957(10) 0.0224(7) Uani 1 1 d . . . . .
H105 H 0.4528 0.6716 0.4182 0.027 Uiso 1 1 calc R U . . .
C106 C 0.38251(12) 0.9960(4) 0.39390(10) 0.0193(6) Uani 1 1 d . . . . .
C107 C 0.35822(14) 1.0524(4) 0.42732(10) 0.0232(7) Uani 1 1 d . . . . .
H107 H 0.3231 1.0499 0.4311 0.028 Uiso 1 1 calc R U . . .
C108 C 0.39597(15) 1.1122(4) 0.45349(11) 0.0291(8) Uani 1 1 d . . . . .
H108 H 0.3904 1.1572 0.4779 0.035 Uiso 1 1 calc R U . . .
C109 C 0.44298(15) 1.0945(4) 0.43773(11) 0.0304(8) Uani 1 1 d . . . . .
H109 H 0.4744 1.1252 0.4497 0.036 Uiso 1 1 calc R U . . .
C110 C 0.43566(13) 1.0229(4) 0.40097(10) 0.0243(7) Uani 1 1 d . . . . .
H110 H 0.4613 0.9973 0.3840 0.029 Uiso 1 1 calc R U . . .
C111 C 0.39223(12) 0.8569(4) 0.31605(9) 0.0202(7) Uani 1 1 d . . . . .
H111 H 0.3716 0.8016 0.2958 0.024 Uiso 1 1 calc R U . . .
C112 C 0.43869(12) 0.7667(4) 0.32734(10) 0.0197(7) Uani 1 1 d . . . . .
H11A H 0.4634 0.8204 0.3445 0.024 Uiso 1 1 calc R U . . .
H11B H 0.4286 0.6841 0.3424 0.024 Uiso 1 1 calc R U . . .
C113 C 0.46264(13) 0.7211(4) 0.28935(11) 0.0258(8) Uani 1 1 d . . . . .
H11C H 0.4926 0.6627 0.2965 0.031 Uiso 1 1 calc R U . . .
H11D H 0.4382 0.6645 0.2728 0.031 Uiso 1 1 calc R U . . .
C114 C 0.47827(14) 0.8456(5) 0.26561(12) 0.0340(9) Uani 1 1 d . . . . .
H11E H 0.4913 0.8134 0.2404 0.041 Uiso 1 1 calc R U . . .
H11F H 0.5058 0.8956 0.2809 0.041 Uiso 1 1 calc R U . . .
C115 C 0.43426(15) 0.9444(5) 0.25641(11) 0.0340(9) Uani 1 1 d . . . . .
H11G H 0.4092 0.8991 0.2375 0.041 Uiso 1 1 calc R U . . .
H11H H 0.4467 1.0288 0.2434 0.041 Uiso 1 1 calc R U . . .
C116 C 0.40845(14) 0.9864(4) 0.29400(11) 0.0264(8) Uani 1 1 d . . . . .
H11I H 0.4320 1.0418 0.3117 0.032 Uiso 1 1 calc R U . . .
H11J H 0.3786 1.0446 0.2865 0.032 Uiso 1 1 calc R U . . .
C117 C 0.29481(12) 0.9823(4) 0.33717(10) 0.0197(7) Uani 1 1 d . . . . .
H117 H 0.2682 0.9650 0.3561 0.024 Uiso 1 1 calc R U . . .
C118 C 0.29967(14) 1.1402(4) 0.33444(12) 0.0268(8) Uani 1 1 d . . . . .
H11K H 0.3250 1.1643 0.3154 0.032 Uiso 1 1 calc R U . . .
H11L H 0.3112 1.1782 0.3608 0.032 Uiso 1 1 calc R U . . .
C119 C 0.24859(15) 1.2046(4) 0.32060(12) 0.0300(8) Uani 1 1 d . . . . .
H11M H 0.2242 1.1883 0.3411 0.036 Uiso 1 1 calc R U . . .
H11N H 0.2526 1.3062 0.3175 0.036 Uiso 1 1 calc R U . . .
C120 C 0.22800(16) 1.1424(5) 0.28115(12) 0.0357(9) Uani 1 1 d . . . . .
H12C H 0.1943 1.1819 0.2738 0.043 Uiso 1 1 calc R U . . .
H12D H 0.2505 1.1676 0.2600 0.043 Uiso 1 1 calc R U . . .
C121 C 0.22400(15) 0.9851(5) 0.28359(12) 0.0345(9) Uani 1 1 d . . . . .
H12E H 0.2126 0.9477 0.2571 0.041 Uiso 1 1 calc R U . . .
H12F H 0.1985 0.9600 0.3024 0.041 Uiso 1 1 calc R U . . .
C122 C 0.27452(13) 0.9197(4) 0.29735(10) 0.0252(7) Uani 1 1 d . . . . .
H12G H 0.2991 0.9358 0.2770 0.030 Uiso 1 1 calc R U . . .
H12H H 0.2703 0.8182 0.3004 0.030 Uiso 1 1 calc R U . . .
C123 C 0.29334(12) 0.4801(4) 0.43241(10) 0.0192(6) Uani 1 1 d . . . . .
C124 C 0.25483(14) 0.3963(4) 0.41567(11) 0.0256(7) Uani 1 1 d . . . . .
H124 H 0.2412 0.4137 0.3893 0.031 Uiso 1 1 calc R U . . .
C125 C 0.23626(15) 0.2875(4) 0.43730(12) 0.0313(8) Uani 1 1 d . . . . .
H125 H 0.2098 0.2312 0.4258 0.038 Uiso 1 1 calc R U . . .
C126 C 0.25596(14) 0.2606(4) 0.47546(11) 0.0280(8) Uani 1 1 d . . . . .
H126 H 0.2431 0.1858 0.4901 0.034 Uiso 1 1 calc R U . . .
C127 C 0.29430(15) 0.3421(4) 0.49234(11) 0.0281(8) Uani 1 1 d . . . . .
H127 H 0.3078 0.3236 0.5187 0.034 Uiso 1 1 calc R U . . .
C128 C 0.31325(14) 0.4515(4) 0.47092(10) 0.0240(7) Uani 1 1 d . . . . .
H128 H 0.3399 0.5070 0.4826 0.029 Uiso 1 1 calc R U . . .
C129 C 0.36389(12) 0.5106(3) 0.36012(9) 0.0174(6) Uani 1 1 d . . . . .
C130 C 0.40250(13) 0.4281(4) 0.37716(10) 0.0227(7) Uani 1 1 d . . . . .
H130 H 0.4093 0.4274 0.4052 0.027 Uiso 1 1 calc R U . . .
C131 C 0.43117(14) 0.3467(4) 0.35309(12) 0.0275(8) Uani 1 1 d . . . . .
H131 H 0.4580 0.2918 0.3647 0.033 Uiso 1 1 calc R U . . .
C132 C 0.42063(14) 0.3457(4) 0.31252(11) 0.0264(8) Uani 1 1 d . . . . .
H132 H 0.4405 0.2908 0.2961 0.032 Uiso 1 1 calc R U . . .
C133 C 0.38112(13) 0.4245(4) 0.29537(10) 0.0234(7) Uani 1 1 d . . . . .
H133 H 0.3736 0.4220 0.2674 0.028 Uiso 1 1 calc R U . . .
C134 C 0.35262(12) 0.5070(4) 0.31902(10) 0.0198(7) Uani 1 1 d . . . . .
H134 H 0.3255 0.5607 0.3073 0.024 Uiso 1 1 calc R U . . .
C135 C 0.22316(12) 0.6940(4) 0.36751(9) 0.0186(6) Uani 1 1 d . . . . .
C136 C 0.22788(12) 0.7746(3) 0.40278(9) 0.0165(6) Uani 1 1 d . . . . .
C137 C 0.18464(13) 0.8355(4) 0.41623(10) 0.0206(7) Uani 1 1 d . . . . .
C138 C 0.13757(14) 0.8153(4) 0.39603(12) 0.0302(8) Uani 1 1 d . . . . .
C139 C 0.13366(14) 0.7369(5) 0.36151(12) 0.0356(10) Uani 1 1 d . . . . .
C140 C 0.17675(13) 0.6773(4) 0.34738(11) 0.0271(8) Uani 1 1 d . . . . .
C1S C 0.0564(12) 1.541(4) 0.4745(8) 0.089(4) Uani 0.490(10) 1 d . U P A 1
H1S1 H 0.0633 1.4679 0.4944 0.134 Uiso 0.490(10) 1 calc R U P A 1
H1S2 H 0.0261 1.5922 0.4807 0.134 Uiso 0.490(10) 1 calc R U P A 1
H1S3 H 0.0852 1.6050 0.4750 0.134 Uiso 0.490(10) 1 calc R U P A 1
C2S C 0.0483(4) 1.4752(10) 0.4328(3) 0.043(3) Uani 0.490(10) 1 d . U P A 1
H2S1 H 0.0195 1.4100 0.4331 0.051 Uiso 0.490(10) 1 calc R U P A 1
H2S2 H 0.0385 1.5498 0.4135 0.051 Uiso 0.490(10) 1 calc R U P A 1
C3S C 0.0924(5) 1.3982(14) 0.4177(4) 0.050(3) Uani 0.490(10) 1 d . U P A 1
H3S1 H 0.1081 1.3382 0.4390 0.060 Uiso 0.490(10) 1 calc R U P A 1
H3S2 H 0.1181 1.4649 0.4095 0.060 Uiso 0.490(10) 1 calc R U P A 1
C4S C 0.0730(5) 1.3077(13) 0.3813(4) 0.047(3) Uani 0.490(10) 1 d . U P A 1
H4S1 H 0.0468 1.2433 0.3898 0.057 Uiso 0.490(10) 1 calc R U P A 1
H4S2 H 0.0571 1.3692 0.3605 0.057 Uiso 0.490(10) 1 calc R U P A 1
C5S C 0.1121(4) 1.2287(13) 0.3647(4) 0.051(3) Uani 0.490(10) 1 d . U P A 1
H5S1 H 0.1296 1.1715 0.3858 0.062 Uiso 0.490(10) 1 calc R U P A 1
H5S2 H 0.1372 1.2929 0.3542 0.062 Uiso 0.490(10) 1 calc R U P A 1
C6S C 0.0912(12) 1.134(5) 0.3310(11) 0.084(5) Uani 0.490(10) 1 d . U P A 1
H6S1 H 0.0608 1.0872 0.3391 0.126 Uiso 0.490(10) 1 calc R U P A 1
H6S2 H 0.1166 1.0645 0.3253 0.126 Uiso 0.490(10) 1 calc R U P A 1
H6S3 H 0.0827 1.1897 0.3071 0.126 Uiso 0.490(10) 1 calc R U P A 1
C1D C 0.0639(11) 1.532(4) 0.4640(7) 0.089(4) Uani 0.510(10) 1 d D U P A 2
H1D1 H 0.0295 1.4946 0.4618 0.134 Uiso 0.510(10) 1 calc R U P A 2
H1D2 H 0.0631 1.6308 0.4571 0.134 Uiso 0.510(10) 1 calc R U P A 2
H1D3 H 0.0784 1.5204 0.4913 0.134 Uiso 0.510(10) 1 calc R U P A 2
C2D C 0.0966(6) 1.4527(17) 0.4350(5) 0.086(5) Uani 0.510(10) 1 d D U P A 2
H2D1 H 0.1175 1.5213 0.4217 0.104 Uiso 0.510(10) 1 calc R U P A 2
H2D2 H 0.1198 1.3905 0.4509 0.104 Uiso 0.510(10) 1 calc R U P A 2
C3D C 0.0693(6) 1.3701(16) 0.4044(5) 0.068(4) Uani 0.510(10) 1 d . U P A 2
H3D1 H 0.0482 1.3019 0.4176 0.082 Uiso 0.510(10) 1 calc R U P A 2
H3D2 H 0.0464 1.4322 0.3883 0.082 Uiso 0.510(10) 1 calc R U P A 2
C4D C 0.0997(5) 1.2979(17) 0.3787(4) 0.064(3) Uani 0.510(10) 1 d . U P A 2
H4D1 H 0.1220 1.2336 0.3947 0.077 Uiso 0.510(10) 1 calc R U P A 2
H4D2 H 0.1215 1.3655 0.3658 0.077 Uiso 0.510(10) 1 calc R U P A 2
C5D C 0.0698(5) 1.2149(16) 0.3463(4) 0.075(4) Uani 0.510(10) 1 d . U P A 2
H5D1 H 0.0458 1.1525 0.3588 0.090 Uiso 0.510(10) 1 calc R U P A 2
H5D2 H 0.0501 1.2794 0.3284 0.090 Uiso 0.510(10) 1 calc R U P A 2
C6D C 0.1027(12) 1.135(4) 0.3237(10) 0.084(5) Uani 0.510(10) 1 d . U P A 2
H6D1 H 0.1247 1.1967 0.3098 0.126 Uiso 0.510(10) 1 calc R U P A 2
H6D2 H 0.0826 1.0781 0.3042 0.126 Uiso 0.510(10) 1 calc R U P A 2
H6D3 H 0.1232 1.0736 0.3416 0.126 Uiso 0.510(10) 1 calc R U P A 2
C7S C 0.5952(3) 0.1367(8) 0.31733(19) 0.0738(18) Uani 1 1 d . . . . .
H7S1 H 0.6169 0.1959 0.3021 0.111 Uiso 1 1 calc R U . . .
H7S2 H 0.5719 0.0851 0.2989 0.111 Uiso 1 1 calc R U . . .
H7S3 H 0.6160 0.0713 0.3335 0.111 Uiso 1 1 calc R U . . .
C8S C 0.5665(2) 0.2227(7) 0.34317(18) 0.0627(15) Uani 1 1 d . . . . .
H8S1 H 0.5436 0.1623 0.3574 0.075 Uiso 1 1 calc R U . . .
H8S2 H 0.5454 0.2877 0.3265 0.075 Uiso 1 1 calc R U . . .
C9S C 0.5982(2) 0.3045(7) 0.37305(17) 0.0617(16) Uani 1 1 d . . . . .
H9S1 H 0.6196 0.2390 0.3893 0.074 Uiso 1 1 calc R U . . .
H9S2 H 0.6209 0.3649 0.3586 0.074 Uiso 1 1 calc R U . . .
C10S C 0.5704(2) 0.3928(7) 0.40031(18) 0.0635(16) Uani 1 1 d . . . . .
H10A H 0.5484 0.3318 0.4153 0.076 Uiso 1 1 calc R U . . .
H10B H 0.5482 0.4561 0.3839 0.076 Uiso 1 1 calc R U . . .
C11S C 0.6013(2) 0.4780(7) 0.42949(18) 0.0641(16) Uani 1 1 d . . . . .
H11O H 0.6230 0.5407 0.4148 0.077 Uiso 1 1 calc R U . . .
H11P H 0.6237 0.4156 0.4461 0.077 Uiso 1 1 calc R U . . .
C12S C 0.5705(3) 0.5652(8) 0.4568(2) 0.085(2) Uani 1 1 d . . . . .
H12I H 0.5507 0.6339 0.4409 0.128 Uiso 1 1 calc R U . . .
H12J H 0.5932 0.6131 0.4765 0.128 Uiso 1 1 calc R U . . .
H12K H 0.5477 0.5047 0.4705 0.128 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 C1 2.012(3) . ?
Fe1 C6 2.023(3) . ?
Fe1 C7 2.028(3) . ?
Fe1 C5 2.033(4) . ?
Fe1 C2 2.036(3) . ?
Fe1 C10 2.038(3) . ?
Fe1 C4 2.053(3) . ?
Fe1 C3 2.054(3) . ?
Fe1 C9 2.061(4) . ?
Fe1 C8 2.062(4) . ?
Sb1 O1 2.084(2) . ?
Sb1 O2 2.122(2) . ?
Sb1 C23 2.132(3) . ?
Sb1 C29 2.134(3) . ?
Sb1 C1 2.146(3) . ?
Sb1 P1 2.8126(9) . ?
P1 C6 1.806(3) . ?
P1 C11 1.844(3) . ?
P1 C17 1.857(3) . ?
Cl1 C37 1.729(3) . ?
Cl2 C38 1.732(3) . ?
Cl3 C39 1.725(3) . ?
Cl4 C40 1.727(3) . ?
O1 C35 1.328(4) . ?
O2 C36 1.334(4) . ?
C1 C5 1.424(4) . ?
C1 C2 1.428(4) . ?
C2 C3 1.422(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.435(5) . ?
C6 C7 1.438(5) . ?
C7 C8 1.418(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.531(5) . ?
C11 C12 1.541(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.535(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.541(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.529(4) . ?
C17 C18 1.534(5) . ?
C17 H17 1.0000 . ?
C18 C19 1.528(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.523(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.526(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.393(5) . ?
C23 C28 1.400(5) . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.391(5) . ?
C29 C34 1.397(4) . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.384(4) . ?
C35 C36 1.414(4) . ?
C36 C37 1.390(4) . ?
C37 C38 1.397(5) . ?
C38 C39 1.387(5) . ?
C39 C40 1.393(5) . ?
Sb11 O11 2.081(2) . ?
Sb11 O12 2.118(2) . ?
Sb11 C101 2.127(3) . ?
Sb11 C123 2.134(3) . ?
Sb11 C129 2.141(3) . ?
Sb11 P11 2.8287(9) . ?
Fe11 C106 2.025(3) . ?
Fe11 C107 2.028(4) . ?
Fe11 C101 2.029(3) . ?
Fe11 C110 2.034(4) . ?
Fe11 C102 2.034(4) . ?
Fe11 C105 2.039(4) . ?
Fe11 C108 2.044(4) . ?
Fe11 C109 2.049(4) . ?
Fe11 C103 2.050(4) . ?
Fe11 C104 2.051(4) . ?
P11 C106 1.798(3) . ?
P11 C111 1.847(3) . ?
P11 C117 1.852(3) . ?
Cl11 C137 1.723(3) . ?
Cl12 C138 1.728(4) . ?
Cl13 C139 1.720(4) . ?
Cl14 C140 1.731(4) . ?
O11 C135 1.331(4) . ?
O12 C136 1.331(4) . ?
C101 C102 1.436(5) . ?
C101 C105 1.445(5) . ?
C102 C103 1.418(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.426(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.427(5) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C110 1.440(5) . ?
C106 C107 1.442(5) . ?
C107 C108 1.412(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.401(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.418(5) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C116 1.529(5) . ?
C111 C112 1.536(5) . ?
C111 H111 1.0000 . ?
C112 C113 1.532(5) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.514(6) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.523(6) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 C116 1.535(5) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C117 C118 1.529(5) . ?
C117 C122 1.533(5) . ?
C117 H117 1.0000 . ?
C118 C119 1.536(5) . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C119 C120 1.524(6) . ?
C119 H11M 0.9900 . ?
C119 H11N 0.9900 . ?
C120 C121 1.521(6) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C121 C122 1.526(5) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C124 1.392(5) . ?
C123 C128 1.394(5) . ?
C124 C125 1.386(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.378(5) . ?
C125 H125 0.9500 . ?
C126 C127 1.378(5) . ?
C126 H126 0.9500 . ?
C127 C128 1.390(5) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C130 1.390(5) . ?
C129 C134 1.396(4) . ?
C130 C131 1.392(5) . ?
C130 H130 0.9500 . ?
C131 C132 1.375(5) . ?
C131 H131 0.9500 . ?
C132 C133 1.389(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.386(5) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C140 1.375(5) . ?
C135 C136 1.417(4) . ?
C136 C137 1.393(4) . ?
C137 C138 1.396(5) . ?
C138 C139 1.384(5) . ?
C139 C140 1.394(5) . ?
C1S C2S 1.54(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.505(15) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.560(17) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.435(17) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.53(4) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C1D C2D 1.551(3) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D C3D 1.45(2) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.409(19) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D C5D 1.53(2) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D C6D 1.43(4) . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C6D H6D1 0.9800 . ?
C6D H6D2 0.9800 . ?
C6D H6D3 0.9800 . ?
C7S C8S 1.454(9) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C8S C9S 1.492(8) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.484(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S C11S 1.484(9) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.526(9) . ?
C11S H11O 0.9900 . ?
C11S H11P 0.9900 . ?
C12S H12I 0.9800 . ?
C12S H12J 0.9800 . ?
C12S H12K 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 Fe1 C6 104.22(13) . . ?
C1 Fe1 C7 112.65(14) . . ?
C6 Fe1 C7 41.58(14) . . ?
C1 Fe1 C5 41.21(12) . . ?
C6 Fe1 C5 114.11(14) . . ?
C7 Fe1 C5 146.54(13) . . ?
C1 Fe1 C2 41.30(12) . . ?
C6 Fe1 C2 127.34(13) . . ?
C7 Fe1 C2 105.67(15) . . ?
C5 Fe1 C2 68.93(13) . . ?
C1 Fe1 C10 128.40(14) . . ?
C6 Fe1 C10 41.39(13) . . ?
C7 Fe1 C10 69.52(15) . . ?
C5 Fe1 C10 108.11(15) . . ?
C2 Fe1 C10 167.17(13) . . ?
C1 Fe1 C4 69.23(13) . . ?
C6 Fe1 C4 148.79(14) . . ?
C7 Fe1 C4 169.59(14) . . ?
C5 Fe1 C4 40.90(13) . . ?
C2 Fe1 C4 68.58(14) . . ?
C10 Fe1 C4 117.95(15) . . ?
C1 Fe1 C3 69.03(13) . . ?
C6 Fe1 C3 167.32(14) . . ?
C7 Fe1 C3 129.80(15) . . ?
C5 Fe1 C3 68.41(13) . . ?
C2 Fe1 C3 40.71(13) . . ?
C10 Fe1 C3 151.07(14) . . ?
C4 Fe1 C3 40.36(14) . . ?
C1 Fe1 C9 168.74(14) . . ?
C6 Fe1 C9 68.77(14) . . ?
C7 Fe1 C9 68.44(15) . . ?
C5 Fe1 C9 132.38(15) . . ?
C2 Fe1 C9 149.96(15) . . ?
C10 Fe1 C9 40.64(14) . . ?
C4 Fe1 C9 111.86(15) . . ?
C3 Fe1 C9 119.53(14) . . ?
C1 Fe1 C8 146.83(15) . . ?
C6 Fe1 C8 68.89(14) . . ?
C7 Fe1 C8 40.56(14) . . ?
C5 Fe1 C8 171.68(15) . . ?
C2 Fe1 C8 116.02(15) . . ?
C10 Fe1 C8 68.60(16) . . ?
C4 Fe1 C8 133.07(14) . . ?
C3 Fe1 C8 110.49(15) . . ?
C9 Fe1 C8 40.33(16) . . ?
O1 Sb1 O2 77.90(8) . . ?
O1 Sb1 C23 92.30(11) . . ?
O2 Sb1 C23 91.56(10) . . ?
O1 Sb1 C29 86.51(10) . . ?
O2 Sb1 C29 162.60(10) . . ?
C23 Sb1 C29 96.81(12) . . ?
O1 Sb1 C1 163.66(11) . . ?
O2 Sb1 C1 90.02(10) . . ?
C23 Sb1 C1 99.07(12) . . ?
C29 Sb1 C1 103.61(12) . . ?
O1 Sb1 P1 82.64(7) . . ?
O2 Sb1 P1 78.94(6) . . ?
C23 Sb1 P1 169.97(9) . . ?
C29 Sb1 P1 91.54(9) . . ?
C1 Sb1 P1 84.28(8) . . ?
C6 P1 C11 109.67(16) . . ?
C6 P1 C17 105.47(16) . . ?
C11 P1 C17 106.96(15) . . ?
C6 P1 Sb1 105.41(11) . . ?
C11 P1 Sb1 116.82(12) . . ?
C17 P1 Sb1 111.95(11) . . ?
C35 O1 Sb1 111.80(18) . . ?
C36 O2 Sb1 110.48(19) . . ?
C5 C1 C2 107.7(3) . . ?
C5 C1 Fe1 70.19(19) . . ?
C2 C1 Fe1 70.25(19) . . ?
C5 C1 Sb1 127.5(2) . . ?
C2 C1 Sb1 124.8(2) . . ?
Fe1 C1 Sb1 123.70(14) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 Fe1 70.32(19) . . ?
C1 C2 Fe1 68.45(18) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.7 . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 Fe1 69.80(19) . . ?
C2 C3 Fe1 68.97(18) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 127.0 . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 Fe1 69.8(2) . . ?
C5 C4 Fe1 68.79(19) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.8 . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 Fe1 68.60(19) . . ?
C4 C5 Fe1 70.3(2) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe1 C5 H5 126.7 . . ?
C10 C6 C7 107.6(3) . . ?
C10 C6 P1 128.4(3) . . ?
C7 C6 P1 123.0(3) . . ?
C10 C6 Fe1 69.85(19) . . ?
C7 C6 Fe1 69.38(19) . . ?
P1 C6 Fe1 116.88(18) . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 Fe1 71.0(2) . . ?
C6 C7 Fe1 69.04(19) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 C9 108.2(3) . . ?
C7 C8 Fe1 68.4(2) . . ?
C9 C8 Fe1 69.8(2) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 127.5 . . ?
C8 C9 C10 108.6(3) . . ?
C8 C9 Fe1 69.9(2) . . ?
C10 C9 Fe1 68.8(2) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 127.2 . . ?
C9 C10 C6 107.6(3) . . ?
C9 C10 Fe1 70.5(2) . . ?
C6 C10 Fe1 68.76(19) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.1 . . ?
C16 C11 C12 109.5(3) . . ?
C16 C11 P1 115.1(2) . . ?
C12 C11 P1 115.6(2) . . ?
C16 C11 H11 105.1 . . ?
C12 C11 H11 105.1 . . ?
P1 C11 H11 105.1 . . ?
C13 C12 C11 108.9(3) . . ?
C13 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C12 111.2(3) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.4(3) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.5(3) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 110.6(3) . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C22 C17 C18 111.7(3) . . ?
C22 C17 P1 110.3(2) . . ?
C18 C17 P1 117.3(2) . . ?
C22 C17 H17 105.5 . . ?
C18 C17 H17 105.5 . . ?
P1 C17 H17 105.5 . . ?
C19 C18 C17 110.1(3) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 111.5(3) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 111.2(3) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.2(3) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 110.9(3) . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 Sb1 120.5(2) . . ?
C28 C23 Sb1 120.6(2) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 119.7(3) . . ?
C30 C29 Sb1 118.6(2) . . ?
C34 C29 Sb1 121.6(2) . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
O1 C35 C40 122.1(3) . . ?
O1 C35 C36 117.7(3) . . ?
C40 C35 C36 120.2(3) . . ?
O2 C36 C37 124.2(3) . . ?
O2 C36 C35 117.3(3) . . ?
C37 C36 C35 118.4(3) . . ?
C36 C37 C38 121.0(3) . . ?
C36 C37 Cl1 118.6(2) . . ?
C38 C37 Cl1 120.4(3) . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 Cl2 119.8(3) . . ?
C37 C38 Cl2 120.1(3) . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 Cl3 120.4(3) . . ?
C40 C39 Cl3 120.2(3) . . ?
C35 C40 C39 120.8(3) . . ?
C35 C40 Cl4 118.1(3) . . ?
C39 C40 Cl4 121.1(3) . . ?
O11 Sb11 O12 78.09(9) . . ?
O11 Sb11 C101 163.70(12) . . ?
O12 Sb11 C101 89.76(11) . . ?
O11 Sb11 C123 93.09(11) . . ?
O12 Sb11 C123 91.42(11) . . ?
C101 Sb11 C123 98.09(13) . . ?
O11 Sb11 C129 86.51(11) . . ?
O12 Sb11 C129 163.09(11) . . ?
C101 Sb11 C129 103.88(13) . . ?
C123 Sb11 C129 96.40(12) . . ?
O11 Sb11 P11 82.97(7) . . ?
O12 Sb11 P11 78.95(7) . . ?
C101 Sb11 P11 84.07(9) . . ?
C123 Sb11 P11 170.15(9) . . ?
C129 Sb11 P11 92.38(9) . . ?
C106 Fe11 C107 41.67(13) . . ?
C106 Fe11 C101 104.06(13) . . ?
C107 Fe11 C101 113.11(14) . . ?
C106 Fe11 C110 41.56(13) . . ?
C107 Fe11 C110 69.48(15) . . ?
C101 Fe11 C110 128.18(14) . . ?
C106 Fe11 C102 126.65(14) . . ?
C107 Fe11 C102 105.33(15) . . ?
C101 Fe11 C102 41.41(13) . . ?
C110 Fe11 C102 166.72(14) . . ?
C106 Fe11 C105 114.97(14) . . ?
C107 Fe11 C105 147.89(14) . . ?
C101 Fe11 C105 41.61(13) . . ?
C110 Fe11 C105 108.35(15) . . ?
C102 Fe11 C105 69.15(14) . . ?
C106 Fe11 C108 68.95(14) . . ?
C107 Fe11 C108 40.57(14) . . ?
C101 Fe11 C108 147.59(15) . . ?
C110 Fe11 C108 68.27(15) . . ?
C102 Fe11 C108 116.27(15) . . ?
C105 Fe11 C108 170.39(15) . . ?
C106 Fe11 C109 69.05(14) . . ?
C107 Fe11 C109 68.42(16) . . ?
C101 Fe11 C109 168.42(14) . . ?
C110 Fe11 C109 40.64(14) . . ?
C102 Fe11 C109 150.15(15) . . ?
C105 Fe11 C109 131.72(15) . . ?
C108 Fe11 C109 40.05(16) . . ?
C106 Fe11 C103 166.11(15) . . ?
C107 Fe11 C103 128.33(15) . . ?
C101 Fe11 C103 69.41(14) . . ?
C110 Fe11 C103 151.85(15) . . ?
C102 Fe11 C103 40.62(14) . . ?
C105 Fe11 C103 68.84(15) . . ?
C108 Fe11 C103 109.58(15) . . ?
C109 Fe11 C103 119.34(15) . . ?
C106 Fe11 C104 150.00(15) . . ?
C107 Fe11 C104 168.25(15) . . ?
C101 Fe11 C104 69.47(14) . . ?
C110 Fe11 C104 118.68(16) . . ?
C102 Fe11 C104 68.56(15) . . ?
C105 Fe11 C104 40.83(14) . . ?
C108 Fe11 C104 131.98(15) . . ?
C109 Fe11 C104 111.53(16) . . ?
C103 Fe11 C104 40.69(15) . . ?
C106 P11 C111 109.15(15) . . ?
C106 P11 C117 105.88(16) . . ?
C111 P11 C117 107.73(15) . . ?
C106 P11 Sb11 105.93(11) . . ?
C111 P11 Sb11 115.61(12) . . ?
C117 P11 Sb11 112.09(11) . . ?
C135 O11 Sb11 112.20(19) . . ?
C136 O12 Sb11 110.86(19) . . ?
C102 C101 C105 106.7(3) . . ?
C102 C101 Fe11 69.5(2) . . ?
C105 C101 Fe11 69.6(2) . . ?
C102 C101 Sb11 124.9(2) . . ?
C105 C101 Sb11 128.4(2) . . ?
Fe11 C101 Sb11 124.37(16) . . ?
C103 C102 C101 108.9(3) . . ?
C103 C102 Fe11 70.3(2) . . ?
C101 C102 Fe11 69.09(19) . . ?
C103 C102 H102 125.5 . . ?
C101 C102 H102 125.5 . . ?
Fe11 C102 H102 126.6 . . ?
C102 C103 C104 108.0(3) . . ?
C102 C103 Fe11 69.1(2) . . ?
C104 C103 Fe11 69.7(2) . . ?
C102 C103 H103 126.0 . . ?
C104 C103 H103 126.0 . . ?
Fe11 C103 H103 126.8 . . ?
C103 C104 C105 108.3(3) . . ?
C103 C104 Fe11 69.6(2) . . ?
C105 C104 Fe11 69.2(2) . . ?
C103 C104 H104 125.9 . . ?
C105 C104 H104 125.9 . . ?
Fe11 C104 H104 126.9 . . ?
C104 C105 C101 108.1(3) . . ?
C104 C105 Fe11 70.0(2) . . ?
C101 C105 Fe11 68.80(19) . . ?
C104 C105 H105 126.0 . . ?
C101 C105 H105 126.0 . . ?
Fe11 C105 H105 126.8 . . ?
C110 C106 C107 106.9(3) . . ?
C110 C106 P11 128.8(3) . . ?
C107 C106 P11 123.2(3) . . ?
C110 C106 Fe11 69.5(2) . . ?
C107 C106 Fe11 69.27(19) . . ?
P11 C106 Fe11 116.80(18) . . ?
C108 C107 C106 107.6(3) . . ?
C108 C107 Fe11 70.3(2) . . ?
C106 C107 Fe11 69.06(19) . . ?
C108 C107 H107 126.2 . . ?
C106 C107 H107 126.2 . . ?
Fe11 C107 H107 126.0 . . ?
C109 C108 C107 109.2(3) . . ?
C109 C108 Fe11 70.2(2) . . ?
C107 C108 Fe11 69.1(2) . . ?
C109 C108 H108 125.4 . . ?
C107 C108 H108 125.4 . . ?
Fe11 C108 H108 126.9 . . ?
C108 C109 C110 108.5(3) . . ?
C108 C109 Fe11 69.8(2) . . ?
C110 C109 Fe11 69.1(2) . . ?
C108 C109 H109 125.7 . . ?
C110 C109 H109 125.7 . . ?
Fe11 C109 H109 127.0 . . ?
C109 C110 C106 107.8(3) . . ?
C109 C110 Fe11 70.3(2) . . ?
C106 C110 Fe11 68.90(19) . . ?
C109 C110 H110 126.1 . . ?
C106 C110 H110 126.1 . . ?
Fe11 C110 H110 126.3 . . ?
C116 C111 C112 109.4(3) . . ?
C116 C111 P11 116.7(2) . . ?
C112 C111 P11 113.9(2) . . ?
C116 C111 H111 105.2 . . ?
C112 C111 H111 105.2 . . ?
P11 C111 H111 105.2 . . ?
C113 C112 C111 109.2(3) . . ?
C113 C112 H11A 109.8 . . ?
C111 C112 H11A 109.8 . . ?
C113 C112 H11B 109.8 . . ?
C111 C112 H11B 109.8 . . ?
H11A C112 H11B 108.3 . . ?
C114 C113 C112 111.0(3) . . ?
C114 C113 H11C 109.4 . . ?
C112 C113 H11C 109.4 . . ?
C114 C113 H11D 109.4 . . ?
C112 C113 H11D 109.4 . . ?
H11C C113 H11D 108.0 . . ?
C113 C114 C115 111.5(3) . . ?
C113 C114 H11E 109.3 . . ?
C115 C114 H11E 109.3 . . ?
C113 C114 H11F 109.3 . . ?
C115 C114 H11F 109.3 . . ?
H11E C114 H11F 108.0 . . ?
C114 C115 C116 112.2(3) . . ?
C114 C115 H11G 109.2 . . ?
C116 C115 H11G 109.2 . . ?
C114 C115 H11H 109.2 . . ?
C116 C115 H11H 109.2 . . ?
H11G C115 H11H 107.9 . . ?
C111 C116 C115 110.0(3) . . ?
C111 C116 H11I 109.7 . . ?
C115 C116 H11I 109.7 . . ?
C111 C116 H11J 109.7 . . ?
C115 C116 H11J 109.7 . . ?
H11I C116 H11J 108.2 . . ?
C118 C117 C122 111.4(3) . . ?
C118 C117 P11 117.2(2) . . ?
C122 C117 P11 110.2(2) . . ?
C118 C117 H117 105.7 . . ?
C122 C117 H117 105.7 . . ?
P11 C117 H117 105.7 . . ?
C117 C118 C119 110.1(3) . . ?
C117 C118 H11K 109.6 . . ?
C119 C118 H11K 109.6 . . ?
C117 C118 H11L 109.6 . . ?
C119 C118 H11L 109.6 . . ?
H11K C118 H11L 108.2 . . ?
C120 C119 C118 111.3(3) . . ?
C120 C119 H11M 109.4 . . ?
C118 C119 H11M 109.4 . . ?
C120 C119 H11N 109.4 . . ?
C118 C119 H11N 109.4 . . ?
H11M C119 H11N 108.0 . . ?
C121 C120 C119 111.5(3) . . ?
C121 C120 H12C 109.3 . . ?
C119 C120 H12C 109.3 . . ?
C121 C120 H12D 109.3 . . ?
C119 C120 H12D 109.3 . . ?
H12C C120 H12D 108.0 . . ?
C120 C121 C122 111.3(3) . . ?
C120 C121 H12E 109.4 . . ?
C122 C121 H12E 109.4 . . ?
C120 C121 H12F 109.4 . . ?
C122 C121 H12F 109.4 . . ?
H12E C121 H12F 108.0 . . ?
C121 C122 C117 110.6(3) . . ?
C121 C122 H12G 109.5 . . ?
C117 C122 H12G 109.5 . . ?
C121 C122 H12H 109.5 . . ?
C117 C122 H12H 109.5 . . ?
H12G C122 H12H 108.1 . . ?
C124 C123 C128 118.9(3) . . ?
C124 C123 Sb11 120.7(3) . . ?
C128 C123 Sb11 120.3(3) . . ?
C125 C124 C123 120.3(3) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C126 C125 C124 120.4(4) . . ?
C126 C125 H125 119.8 . . ?
C124 C125 H125 119.8 . . ?
C127 C126 C125 120.0(4) . . ?
C127 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C127 C128 120.1(3) . . ?
C126 C127 H127 119.9 . . ?
C128 C127 H127 119.9 . . ?
C127 C128 C123 120.3(3) . . ?
C127 C128 H128 119.9 . . ?
C123 C128 H128 119.9 . . ?
C130 C129 C134 119.8(3) . . ?
C130 C129 Sb11 117.9(2) . . ?
C134 C129 Sb11 122.3(2) . . ?
C129 C130 C131 120.0(3) . . ?
C129 C130 H130 120.0 . . ?
C131 C130 H130 120.0 . . ?
C132 C131 C130 120.0(3) . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C131 C132 C133 120.4(3) . . ?
C131 C132 H132 119.8 . . ?
C133 C132 H132 119.8 . . ?
C134 C133 C132 120.1(3) . . ?
C134 C133 H133 119.9 . . ?
C132 C133 H133 119.9 . . ?
C133 C134 C129 119.7(3) . . ?
C133 C134 H134 120.1 . . ?
C129 C134 H134 120.1 . . ?
O11 C135 C140 122.4(3) . . ?
O11 C135 C136 117.5(3) . . ?
C140 C135 C136 120.1(3) . . ?
O12 C136 C137 124.1(3) . . ?
O12 C136 C135 117.5(3) . . ?
C137 C136 C135 118.4(3) . . ?
C136 C137 C138 121.0(3) . . ?
C136 C137 Cl11 118.5(3) . . ?
C138 C137 Cl11 120.5(3) . . ?
C139 C138 C137 119.9(3) . . ?
C139 C138 Cl12 119.9(3) . . ?
C137 C138 Cl12 120.2(3) . . ?
C138 C139 C140 119.7(3) . . ?
C138 C139 Cl13 120.2(3) . . ?
C140 C139 Cl13 120.1(3) . . ?
C135 C140 C139 120.9(3) . . ?
C135 C140 Cl14 117.9(3) . . ?
C139 C140 Cl14 121.2(3) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 116.5(14) . . ?
C3S C2S H2S1 108.2 . . ?
C1S C2S H2S1 108.2 . . ?
C3S C2S H2S2 108.2 . . ?
C1S C2S H2S2 108.2 . . ?
H2S1 C2S H2S2 107.3 . . ?
C2S C3S C4S 108.5(11) . . ?
C2S C3S H3S1 110.0 . . ?
C4S C3S H3S1 110.0 . . ?
C2S C3S H3S2 110.0 . . ?
C4S C3S H3S2 110.0 . . ?
H3S1 C3S H3S2 108.4 . . ?
C5S C4S C3S 113.2(10) . . ?
C5S C4S H4S1 108.9 . . ?
C3S C4S H4S1 108.9 . . ?
C5S C4S H4S2 108.9 . . ?
C3S C4S H4S2 108.9 . . ?
H4S1 C4S H4S2 107.8 . . ?
C4S C5S C6S 111.7(15) . . ?
C4S C5S H5S1 109.3 . . ?
C6S C5S H5S1 109.3 . . ?
C4S C5S H5S2 109.3 . . ?
C6S C5S H5S2 109.3 . . ?
H5S1 C5S H5S2 107.9 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C3D C2D C1D 116.2(18) . . ?
C3D C2D H2D1 108.2 . . ?
C1D C2D H2D1 108.2 . . ?
C3D C2D H2D2 108.2 . . ?
C1D C2D H2D2 108.2 . . ?
H2D1 C2D H2D2 107.4 . . ?
C4D C3D C2D 115.2(14) . . ?
C4D C3D H3D1 108.5 . . ?
C2D C3D H3D1 108.5 . . ?
C4D C3D H3D2 108.5 . . ?
C2D C3D H3D2 108.5 . . ?
H3D1 C3D H3D2 107.5 . . ?
C3D C4D C5D 113.8(13) . . ?
C3D C4D H4D1 108.8 . . ?
C5D C4D H4D1 108.8 . . ?
C3D C4D H4D2 108.8 . . ?
C5D C4D H4D2 108.8 . . ?
H4D1 C4D H4D2 107.7 . . ?
C6D C5D C4D 110.9(17) . . ?
C6D C5D H5D1 109.5 . . ?
C4D C5D H5D1 109.5 . . ?
C6D C5D H5D2 109.5 . . ?
C4D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 108.1 . . ?
C5D C6D H6D1 109.5 . . ?
C5D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
C5D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C8S C7S H7S1 109.5 . . ?
C8S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C8S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C7S C8S C9S 114.2(5) . . ?
C7S C8S H8S1 108.7 . . ?
C9S C8S H8S1 108.7 . . ?
C7S C8S H8S2 108.7 . . ?
C9S C8S H8S2 108.7 . . ?
H8S1 C8S H8S2 107.6 . . ?
C10S C9S C8S 116.0(5) . . ?
C10S C9S H9S1 108.3 . . ?
C8S C9S H9S1 108.3 . . ?
C10S C9S H9S2 108.3 . . ?
C8S C9S H9S2 108.3 . . ?
H9S1 C9S H9S2 107.4 . . ?
C9S C10S C11S 116.7(5) . . ?
C9S C10S H10A 108.1 . . ?
C11S C10S H10A 108.1 . . ?
C9S C10S H10B 108.1 . . ?
C11S C10S H10B 108.1 . . ?
H10A C10S H10B 107.3 . . ?
C10S C11S C12S 114.0(5) . . ?
C10S C11S H11O 108.8 . . ?
C12S C11S H11O 108.8 . . ?
C10S C11S H11P 108.8 . . ?
C12S C11S H11P 108.8 . . ?
H11O C11S H11P 107.7 . . ?
C11S C12S H12I 109.5 . . ?
C11S C12S H12J 109.5 . . ?
H12I C12S H12J 109.5 . . ?
C11S C12S H12K 109.5 . . ?
H12I C12S H12K 109.5 . . ?
H12J C12S H12K 109.5 . . ?

_refine_diff_density_max         2.786
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.104

# start Validation Reply Form
_vrf_PLAT971_ja108               
;
PROBLEM: Check Calcd Resid. Dens.  0.73Ang From Sb11            3.08 eA-3  
RESPONSE: The residual electron density peaks are observed in close proximity
of the Sb atoms which rules out their relevance to the molecular structure.
They could be rationalized as a manifestation of a disorder, which leads to 
significant diffuse scattering around the Bragg peaks in diffraction patterns. 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_ja16_sq
_database_code_depnum_ccdc_archive 'CCDC 2320753'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H54 Cl Fe P Ru Sb, F6 P, C2 H4 Cl2'
_chemical_formula_sum            'C46 H58 Cl3 F6 Fe P2 Ru Sb'
_chemical_formula_weight         1171.88

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'

_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                   11.3150(4)
_cell_length_b                   15.3071(7)
_cell_length_c                   28.3613(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.5020(10)
_cell_angle_gamma                90
_cell_volume                     4870.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.436
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   'SADABS-2016/2 - 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 with PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            64011
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.815
_diffrn_reflns_theta_max         27.476
_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             11139
_reflns_number_gt                9962
_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 vV6.2.12'
_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)+(0.0268P)²+6.0545P] 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         11139
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.69526(2) 0.30252(2) 0.36920(2) 0.02307(5) Uani 1 1 d . . . . .
Cl Cl 0.76522(5) 0.34542(4) 0.44949(2) 0.03183(13) Uani 1 1 d . . . . .
Fe Fe 1.04061(3) 0.46734(2) 0.40651(2) 0.02704(8) Uani 1 1 d . . . . .
Sb Sb 0.72093(2) 0.47024(2) 0.35810(2) 0.02379(5) Uani 1 1 d . . . . .
P P 0.89655(5) 0.27526(4) 0.35655(2) 0.02376(12) Uani 1 1 d . . . . .
C1 C 0.88107(19) 0.52875(16) 0.38910(8) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.9218(2) 0.53923(17) 0.43879(8) 0.0295(5) Uani 1 1 d . . . . .
H2 H 0.8811 0.5205 0.4642 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0339(2) 0.58259(18) 0.44334(9) 0.0334(5) Uani 1 1 d . . . . .
H3 H 1.0806 0.5982 0.4724 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0640(2) 0.59851(19) 0.39704(9) 0.0351(6) Uani 1 1 d . . . . .
H4 H 1.1343 0.6265 0.3898 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9703(2) 0.56510(18) 0.36338(8) 0.0307(5) Uani 1 1 d . . . . .
H5 H 0.9675 0.5667 0.3298 0.037 Uiso 1 1 calc R U . . .
C6 C 1.01958(19) 0.33979(17) 0.38646(8) 0.0271(5) Uani 1 1 d . . . . .
C7 C 1.0547(2) 0.34668(18) 0.43700(9) 0.0311(5) Uani 1 1 d . . . . .
H7 H 1.0106 0.3260 0.4610 0.037 Uiso 1 1 calc R U . . .
C8 C 1.1667(2) 0.38971(19) 0.44461(9) 0.0361(6) Uani 1 1 d . . . . .
H8 H 1.2107 0.4023 0.4747 0.043 Uiso 1 1 calc R U . . .
C9 C 1.2017(2) 0.4108(2) 0.39989(10) 0.0377(6) Uani 1 1 d . . . . .
H9 H 1.2729 0.4402 0.3948 0.045 Uiso 1 1 calc R U . . .
C10 C 1.1120(2) 0.38012(18) 0.36396(9) 0.0323(6) Uani 1 1 d . . . . .
H10 H 1.1131 0.3855 0.3306 0.039 Uiso 1 1 calc R U . . .
C11 C 0.92654(19) 0.28103(17) 0.29372(8) 0.0266(5) Uani 1 1 d . . . . .
H11 H 1.0150 0.2827 0.2941 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8799(2) 0.20151(18) 0.26435(8) 0.0315(5) Uani 1 1 d . . . . .
H12A H 0.9190 0.1481 0.2785 0.038 Uiso 1 1 calc R U . . .
H12B H 0.7930 0.1957 0.2652 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9039(2) 0.2099(2) 0.21273(9) 0.0379(6) Uani 1 1 d . . . . .
H13A H 0.9911 0.2098 0.2118 0.045 Uiso 1 1 calc R U . . .
H13B H 0.8696 0.1588 0.1944 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8509(2) 0.2930(2) 0.18954(9) 0.0401(7) Uani 1 1 d . . . . .
H14A H 0.7629 0.2905 0.1873 0.048 Uiso 1 1 calc R U . . .
H14B H 0.8724 0.2977 0.1569 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8964(2) 0.3733(2) 0.21818(9) 0.0385(6) Uani 1 1 d . . . . .
H15A H 0.8549 0.4259 0.2041 0.046 Uiso 1 1 calc R U . . .
H15B H 0.9827 0.3805 0.2165 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8760(2) 0.36550(17) 0.27031(8) 0.0296(5) Uani 1 1 d . . . . .
H16A H 0.9137 0.4160 0.2882 0.036 Uiso 1 1 calc R U . . .
H16B H 0.7893 0.3680 0.2722 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9430(2) 0.16325(17) 0.37523(8) 0.0290(5) Uani 1 1 d . . . . .
H17 H 0.8887 0.1224 0.3552 0.035 Uiso 1 1 calc R U . . .
C18 C 0.9283(2) 0.14351(19) 0.42718(9) 0.0346(6) Uani 1 1 d . . . . .
H18A H 0.9861 0.1785 0.4486 0.042 Uiso 1 1 calc R U . . .
H18B H 0.8469 0.1600 0.4332 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9489(3) 0.0465(2) 0.43753(11) 0.0448(7) Uani 1 1 d . . . . .
H19A H 0.8895 0.0117 0.4168 0.054 Uiso 1 1 calc R U . . .
H19B H 0.9383 0.0342 0.4710 0.054 Uiso 1 1 calc R U . . .
C20 C 1.0745(3) 0.0200(2) 0.42889(11) 0.0522(8) Uani 1 1 d . . . . .
H20A H 1.1339 0.0508 0.4518 0.063 Uiso 1 1 calc R U . . .
H20B H 1.0852 -0.0436 0.4341 0.063 Uiso 1 1 calc R U . . .
C21 C 1.0952(3) 0.0427(2) 0.37818(11) 0.0468(7) Uani 1 1 d . . . . .
H21A H 1.0423 0.0064 0.3555 0.056 Uiso 1 1 calc R U . . .
H21B H 1.1786 0.0289 0.3740 0.056 Uiso 1 1 calc R U . . .
C22 C 1.0707(2) 0.13961(19) 0.36688(9) 0.0355(6) Uani 1 1 d . . . . .
H22A H 1.0811 0.1514 0.3333 0.043 Uiso 1 1 calc R U . . .
H22B H 1.1284 0.1762 0.3875 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6975(2) 0.53900(16) 0.29181(8) 0.0275(5) Uani 1 1 d . . . . .
C24 C 0.6344(2) 0.50162(18) 0.25164(9) 0.0337(5) Uani 1 1 d . . . . .
H24 H 0.5997 0.4455 0.2538 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6214(3) 0.5453(2) 0.20829(10) 0.0429(7) Uani 1 1 d . . . . .
H25 H 0.5772 0.5193 0.1811 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6724(2) 0.6260(2) 0.20481(10) 0.0428(7) Uani 1 1 d . . . . .
H26 H 0.6664 0.6548 0.1749 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7322(2) 0.6652(2) 0.24460(11) 0.0430(7) Uani 1 1 d . . . . .
H27 H 0.7656 0.7217 0.2423 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7440(2) 0.62260(17) 0.28803(10) 0.0353(6) Uani 1 1 d . . . . .
H28 H 0.7841 0.6506 0.3155 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5883(2) 0.53877(16) 0.39092(9) 0.0284(5) Uani 1 1 d . . . . .
C30 C 0.4943(2) 0.5773(2) 0.36223(10) 0.0395(6) Uani 1 1 d . . . . .
H30 H 0.4903 0.5738 0.3286 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4058(3) 0.6212(2) 0.38227(11) 0.0500(8) Uani 1 1 d . . . . .
H31 H 0.3415 0.6473 0.3623 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4106(3) 0.6272(2) 0.43080(12) 0.0496(8) Uani 1 1 d . . . . .
H32 H 0.3504 0.6579 0.4444 0.060 Uiso 1 1 calc R U . . .
C33 C 0.5032(3) 0.5883(3) 0.45960(11) 0.0537(8) Uani 1 1 d . . . . .
H33 H 0.5067 0.5921 0.4932 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5915(2) 0.5435(2) 0.43984(10) 0.0455(7) Uani 1 1 d . . . . .
H34 H 0.6544 0.5161 0.4600 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5535(2) 0.22453(19) 0.40321(9) 0.0356(6) Uani 1 1 d . . . . .
C36 C 0.6208(2) 0.16745(18) 0.37833(9) 0.0314(5) Uani 1 1 d . . . . .
H36 H 0.6599 0.1188 0.3943 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6307(2) 0.18193(16) 0.32984(9) 0.0281(5) Uani 1 1 d . . . . .
H37 H 0.6782 0.1435 0.3140 0.034 Uiso 1 1 calc R U . . .
C38 C 0.57170(19) 0.25207(17) 0.30427(9) 0.0287(5) Uani 1 1 d . . . . .
C39 C 0.51236(19) 0.31292(18) 0.33037(9) 0.0314(5) Uani 1 1 d . . . . .
H39 H 0.4786 0.3640 0.3150 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5025(2) 0.29904(18) 0.37888(9) 0.0340(6) Uani 1 1 d . . . . .
H40 H 0.4610 0.3404 0.3955 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5318(3) 0.2089(2) 0.45416(10) 0.0488(8) Uani 1 1 d . . . . .
H41 H 0.5401 0.2663 0.4711 0.059 Uiso 1 1 calc R U . . .
C42 C 0.4016(3) 0.1787(3) 0.45288(13) 0.0733(12) Uani 1 1 d . . . . .
H42A H 0.3913 0.1218 0.4370 0.110 Uiso 1 1 calc R U . . .
H42B H 0.3484 0.2216 0.4354 0.110 Uiso 1 1 calc R U . . .
H42C H 0.3822 0.1736 0.4854 0.110 Uiso 1 1 calc R U . . .
C43 C 0.6172(3) 0.1452(3) 0.48169(12) 0.0687(11) Uani 1 1 d . . . . .
H43A H 0.6082 0.0875 0.4667 0.103 Uiso 1 1 calc R U . . .
H43B H 0.5993 0.1411 0.5145 0.103 Uiso 1 1 calc R U . . .
H43C H 0.6992 0.1657 0.4817 0.103 Uiso 1 1 calc R U . . .
C44 C 0.5619(2) 0.25677(19) 0.25079(9) 0.0345(6) Uani 1 1 d . . . . .
H44A H 0.4795 0.2703 0.2377 0.052 Uiso 1 1 calc R U . . .
H44B H 0.5849 0.2004 0.2383 0.052 Uiso 1 1 calc R U . . .
H44C H 0.6149 0.3026 0.2416 0.052 Uiso 1 1 calc R U . . .
P1A P 0.25700(6) 0.45632(6) 0.23861(4) 0.0581(3) Uani 1 1 d . . . . .
F1 F 0.19453(19) 0.36742(15) 0.21854(14) 0.1151(12) Uani 1 1 d . . . . .
F2 F 0.2911(2) 0.4139(2) 0.28976(11) 0.1156(13) Uani 1 1 d . . . . .
F3 F 0.37996(15) 0.42142(16) 0.22377(9) 0.0751(7) Uani 1 1 d . . . . .
F4 F 0.22283(19) 0.49900(15) 0.18814(8) 0.0703(6) Uani 1 1 d . . . . .
F5 F 0.13494(15) 0.49005(14) 0.25461(9) 0.0702(6) Uani 1 1 d . . . . .
F6 F 0.32071(16) 0.54528(14) 0.25717(7) 0.0614(5) 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 C39 2.219(2) . ?
Ru C37 2.230(2) . ?
Ru C40 2.234(2) . ?
Ru C36 2.260(3) . ?
Ru C38 2.296(2) . ?
Ru C35 2.309(2) . ?
Ru P 2.3883(6) . ?
Ru Cl 2.4025(6) . ?
Ru Sb 2.6074(3) . ?
Fe C5 2.028(3) . ?
Fe C10 2.036(3) . ?
Fe C7 2.037(3) . ?
Fe C1 2.038(2) . ?
Fe C6 2.039(3) . ?
Fe C2 2.044(2) . ?
Fe C4 2.047(3) . ?
Fe C9 2.049(2) . ?
Fe C8 2.052(3) . ?
Fe C3 2.057(3) . ?
Sb C1 2.108(2) . ?
Sb C23 2.141(2) . ?
Sb C29 2.141(2) . ?
P C6 1.823(2) . ?
P C17 1.851(3) . ?
P C11 1.859(2) . ?
C1 C5 1.433(3) . ?
C1 C2 1.433(3) . ?
C2 C3 1.422(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(3) . ?
C6 C7 1.440(3) . ?
C7 C8 1.419(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.529(3) . ?
C11 C16 1.530(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.529(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.519(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.534(3) . ?
C17 C22 1.538(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.526(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.535(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.387(3) . ?
C23 C28 1.393(4) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.384(4) . ?
C29 C34 1.385(4) . ?
C30 C31 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.408(4) . ?
C35 C40 1.416(4) . ?
C35 C41 1.516(4) . ?
C36 C37 1.412(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.413(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(3) . ?
C38 C44 1.508(3) . ?
C39 C40 1.411(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C43 1.516(5) . ?
C41 C42 1.540(4) . ?
C41 H41 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 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
P1A F4 1.575(2) . ?
P1A F2 1.590(3) . ?
P1A F5 1.595(2) . ?
P1A F3 1.597(2) . ?
P1A F6 1.597(2) . ?
P1A F1 1.603(3) . ?

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
C39 Ru C37 65.64(9) . . ?
C39 Ru C40 36.94(9) . . ?
C37 Ru C40 77.32(9) . . ?
C39 Ru C36 77.59(10) . . ?
C37 Ru C36 36.64(9) . . ?
C40 Ru C36 65.15(10) . . ?
C39 Ru C38 36.42(9) . . ?
C37 Ru C38 36.35(9) . . ?
C40 Ru C38 65.70(9) . . ?
C36 Ru C38 65.61(9) . . ?
C39 Ru C35 65.84(10) . . ?
C37 Ru C35 65.24(9) . . ?
C40 Ru C35 36.28(10) . . ?
C36 Ru C35 35.87(9) . . ?
C38 Ru C35 77.16(9) . . ?
C39 Ru P 141.60(7) . . ?
C37 Ru P 92.11(6) . . ?
C40 Ru P 168.44(7) . . ?
C36 Ru P 103.55(7) . . ?
C38 Ru P 108.27(6) . . ?
C35 Ru P 134.47(7) . . ?
C39 Ru Cl 128.41(7) . . ?
C37 Ru Cl 138.29(7) . . ?
C40 Ru Cl 95.52(7) . . ?
C36 Ru Cl 102.89(7) . . ?
C38 Ru Cl 160.57(6) . . ?
C35 Ru Cl 84.63(7) . . ?
P Ru Cl 89.28(2) . . ?
C39 Ru Sb 88.90(7) . . ?
C37 Ru Sb 142.07(6) . . ?
C40 Ru Sb 99.46(7) . . ?
C36 Ru Sb 164.50(6) . . ?
C38 Ru Sb 107.46(7) . . ?
C35 Ru Sb 130.84(7) . . ?
P Ru Sb 91.744(17) . . ?
Cl Ru Sb 79.469(17) . . ?
C5 Fe C10 106.32(11) . . ?
C5 Fe C7 158.08(10) . . ?
C10 Fe C7 69.03(10) . . ?
C5 Fe C1 41.26(9) . . ?
C10 Fe C1 124.49(10) . . ?
C7 Fe C1 122.60(10) . . ?
C5 Fe C6 121.06(10) . . ?
C10 Fe C6 41.21(9) . . ?
C7 Fe C6 41.39(9) . . ?
C1 Fe C6 107.86(9) . . ?
C5 Fe C2 69.13(10) . . ?
C10 Fe C2 162.47(9) . . ?
C7 Fe C2 108.51(10) . . ?
C1 Fe C2 41.12(9) . . ?
C6 Fe C2 125.52(9) . . ?
C5 Fe C4 40.95(10) . . ?
C10 Fe C4 119.80(11) . . ?
C7 Fe C4 160.17(10) . . ?
C1 Fe C4 68.99(10) . . ?
C6 Fe C4 156.19(10) . . ?
C2 Fe C4 68.57(10) . . ?
C5 Fe C9 122.70(11) . . ?
C10 Fe C9 40.70(10) . . ?
C7 Fe C9 68.56(11) . . ?
C1 Fe C9 160.61(10) . . ?
C6 Fe C9 69.05(10) . . ?
C2 Fe C9 156.02(10) . . ?
C4 Fe C9 105.71(11) . . ?
C5 Fe C8 159.34(10) . . ?
C10 Fe C8 68.29(10) . . ?
C7 Fe C8 40.62(10) . . ?
C1 Fe C8 158.03(10) . . ?
C6 Fe C8 68.91(10) . . ?
C2 Fe C8 121.90(10) . . ?
C4 Fe C8 122.96(11) . . ?
C9 Fe C8 40.36(11) . . ?
C5 Fe C3 68.65(10) . . ?
C10 Fe C3 155.13(10) . . ?
C7 Fe C3 124.62(10) . . ?
C1 Fe C3 68.72(10) . . ?
C6 Fe C3 162.25(10) . . ?
C2 Fe C3 40.58(9) . . ?
C4 Fe C3 40.49(10) . . ?
C9 Fe C3 120.10(10) . . ?
C8 Fe C3 107.37(10) . . ?
C1 Sb C23 99.12(9) . . ?
C1 Sb C29 102.93(9) . . ?
C23 Sb C29 97.33(9) . . ?
C1 Sb Ru 118.11(7) . . ?
C23 Sb Ru 125.96(7) . . ?
C29 Sb Ru 109.53(7) . . ?
C6 P C17 101.39(11) . . ?
C6 P C11 101.33(10) . . ?
C17 P C11 103.76(11) . . ?
C6 P Ru 121.37(8) . . ?
C17 P Ru 111.09(8) . . ?
C11 P Ru 115.64(7) . . ?
C5 C1 C2 107.4(2) . . ?
C5 C1 Fe 69.02(14) . . ?
C2 C1 Fe 69.65(13) . . ?
C5 C1 Sb 125.25(17) . . ?
C2 C1 Sb 127.33(17) . . ?
Fe C1 Sb 126.24(12) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 Fe 70.20(14) . . ?
C1 C2 Fe 69.23(13) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.2 . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 Fe 69.40(15) . . ?
C2 C3 Fe 69.22(14) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 127.1 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe 70.10(16) . . ?
C5 C4 Fe 68.82(15) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 126.7 . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 Fe 70.24(15) . . ?
C1 C5 Fe 69.73(14) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 125.7 . . ?
C10 C6 C7 106.8(2) . . ?
C10 C6 P 125.66(18) . . ?
C7 C6 P 126.66(18) . . ?
C10 C6 Fe 69.30(15) . . ?
C7 C6 Fe 69.23(15) . . ?
P C6 Fe 134.64(13) . . ?
C8 C7 C6 108.0(2) . . ?
C8 C7 Fe 70.27(16) . . ?
C6 C7 Fe 69.38(15) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.0 . . ?
C9 C8 C7 108.6(2) . . ?
C9 C8 Fe 69.71(15) . . ?
C7 C8 Fe 69.11(14) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 127.1 . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 Fe 69.93(14) . . ?
C10 C9 Fe 69.17(14) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 108.5(2) . . ?
C9 C10 Fe 70.14(15) . . ?
C6 C10 Fe 69.49(14) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.2 . . ?
C12 C11 C16 110.69(19) . . ?
C12 C11 P 113.01(17) . . ?
C16 C11 P 110.58(16) . . ?
C12 C11 H11 107.4 . . ?
C16 C11 H11 107.4 . . ?
P C11 H11 107.4 . . ?
C13 C12 C11 111.2(2) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 112.0(2) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 110.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.6(2) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 112.9(2) . . ?
C11 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C11 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 108.91(19) . . ?
C18 C17 P 113.26(18) . . ?
C22 C17 P 114.31(18) . . ?
C18 C17 H17 106.6 . . ?
C22 C17 H17 106.6 . . ?
P C17 H17 106.6 . . ?
C19 C18 C17 110.1(2) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 110.4(3) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 110.5(2) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.8(2) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C17 110.0(2) . . ?
C21 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C28 118.3(2) . . ?
C24 C23 Sb 120.67(19) . . ?
C28 C23 Sb 120.98(18) . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 119.0(2) . . ?
C30 C29 Sb 118.80(18) . . ?
C34 C29 Sb 122.20(19) . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.3(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C40 117.9(2) . . ?
C36 C35 C41 123.1(3) . . ?
C40 C35 C41 119.0(3) . . ?
C36 C35 Ru 70.16(14) . . ?
C40 C35 Ru 68.97(14) . . ?
C41 C35 Ru 133.41(18) . . ?
C35 C36 C37 120.5(2) . . ?
C35 C36 Ru 73.97(15) . . ?
C37 C36 Ru 70.53(14) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
Ru C36 H36 127.9 . . ?
C36 C37 C38 121.8(2) . . ?
C36 C37 Ru 72.83(14) . . ?
C38 C37 Ru 74.34(14) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
Ru C37 H37 125.5 . . ?
C39 C38 C37 117.2(2) . . ?
C39 C38 C44 121.2(2) . . ?
C37 C38 C44 121.3(2) . . ?
C39 C38 Ru 68.85(13) . . ?
C37 C38 Ru 69.31(13) . . ?
C44 C38 Ru 138.42(17) . . ?
C40 C39 C38 121.0(2) . . ?
C40 C39 Ru 72.09(13) . . ?
C38 C39 Ru 74.73(13) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
Ru C39 H39 125.4 . . ?
C39 C40 C35 121.2(2) . . ?
C39 C40 Ru 70.97(13) . . ?
C35 C40 Ru 74.76(13) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
Ru C40 H40 126.8 . . ?
C35 C41 C43 114.9(3) . . ?
C35 C41 C42 107.3(2) . . ?
C43 C41 C42 111.2(3) . . ?
C35 C41 H41 107.7 . . ?
C43 C41 H41 107.7 . . ?
C42 C41 H41 107.7 . . ?
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 . . ?
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 . . ?
F4 P1A F2 179.56(17) . . ?
F4 P1A F5 90.30(13) . . ?
F2 P1A F5 89.37(13) . . ?
F4 P1A F3 91.04(13) . . ?
F2 P1A F3 89.28(12) . . ?
F5 P1A F3 178.65(14) . . ?
F4 P1A F6 89.57(11) . . ?
F2 P1A F6 90.14(16) . . ?
F5 P1A F6 90.03(12) . . ?
F3 P1A F6 90.05(12) . . ?
F4 P1A F1 89.12(16) . . ?
F2 P1A F1 91.17(19) . . ?
F5 P1A F1 91.02(12) . . ?
F3 P1A F1 88.93(13) . . ?
F6 P1A F1 178.33(17) . . ?

_refine_diff_density_max         0.907
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.071


####################################################################### 
# 
# 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_ja110
_database_code_depnum_ccdc_archive 'CCDC 2320749'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H43 B Cl4 Fe O2 P Sb'
_chemical_formula_sum            'C40 H43 B Cl4 Fe O2 P Sb'
_chemical_formula_weight         916.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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                   9.7600(5)
_cell_length_b                   14.2166(7)
_cell_length_c                   15.6102(8)
_cell_angle_alpha                106.166(2)
_cell_angle_beta                 91.615(2)
_cell_angle_gamma                109.122(2)
_cell_volume                     1948.46(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9688
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.50
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.416
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            45043
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.370
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8920
_reflns_number_gt                8553
_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)+(0.0196P)²+1.0818P] 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         8920
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0486
_refine_ls_wR_factor_gt          0.0478
_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
Fe1 Fe 0.34339(2) 0.29729(2) 0.19446(2) 0.01837(5) Uani 1 1 d . . . . .
Sb1 Sb 0.37966(2) 0.55722(2) 0.19040(2) 0.01956(3) Uani 1 1 d . . . . .
P1 P 0.13112(4) 0.06234(3) 0.22937(2) 0.01712(7) Uani 1 1 d . . . . .
B1 B 0.14827(19) -0.02378(13) 0.11360(11) 0.0245(3) Uani 1 1 d . . . . .
H1B H 0.277520 0.001562 0.102179 0.029 Uiso 1 1 d R U . . .
H2B H 0.090463 -0.107390 0.114176 0.029 Uiso 1 1 d R U . . .
H3B H 0.099020 0.000362 0.061179 0.029 Uiso 1 1 d R U . . .
Cl1 Cl -0.14456(4) 0.42856(4) 0.25806(3) 0.03851(10) Uani 1 1 d . . . . .
Cl2 Cl -0.17491(4) 0.55040(4) 0.45598(3) 0.03568(9) Uani 1 1 d . . . . .
Cl3 Cl 0.10656(5) 0.71389(4) 0.58309(3) 0.04330(11) Uani 1 1 d . . . . .
Cl4 Cl 0.41299(5) 0.75186(3) 0.51366(3) 0.03390(9) Uani 1 1 d . . . . .
O1 O 0.39421(11) 0.63326(8) 0.32246(7) 0.0244(2) Uani 1 1 d . . . . .
O2 O 0.16155(11) 0.49733(9) 0.21535(7) 0.0279(2) Uani 1 1 d . . . . .
C1 C 0.35437(16) 0.40216(11) 0.12651(9) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.47008(17) 0.36054(12) 0.10846(10) 0.0251(3) Uani 1 1 d . . . . .
H2 H 0.572038 0.399423 0.120768 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4040(2) 0.25047(12) 0.06878(10) 0.0300(3) Uani 1 1 d . . . . .
H3 H 0.454571 0.202967 0.049969 0.036 Uiso 1 1 calc R U . . .
C4 C 0.24928(19) 0.22346(12) 0.06200(10) 0.0288(3) Uani 1 1 d . . . . .
H4 H 0.179207 0.155031 0.037509 0.035 Uiso 1 1 calc R U . . .
C5 C 0.21766(17) 0.31603(11) 0.09799(9) 0.0240(3) Uani 1 1 d . . . . .
H5 H 0.122958 0.320465 0.102499 0.029 Uiso 1 1 calc R U . . .
C6 C 0.25977(15) 0.19469(11) 0.26534(9) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.23333(16) 0.29019(11) 0.30425(9) 0.0213(3) Uani 1 1 d . . . . .
H7 H 0.140184 0.296775 0.311148 0.026 Uiso 1 1 calc R U . . .
C8 C 0.37102(17) 0.37353(12) 0.33080(10) 0.0259(3) Uani 1 1 d . . . . .
H8 H 0.385348 0.445215 0.358409 0.031 Uiso 1 1 calc R U . . .
C9 C 0.48288(17) 0.33110(12) 0.30893(10) 0.0284(3) Uani 1 1 d . . . . .
H9 H 0.585031 0.369364 0.319671 0.034 Uiso 1 1 calc R U . . .
C10 C 0.41577(15) 0.22139(12) 0.26817(10) 0.0238(3) Uani 1 1 d . . . . .
H10 H 0.465389 0.173834 0.246494 0.029 Uiso 1 1 calc R U . . .
C11 C 0.16403(15) 0.00722(11) 0.31849(9) 0.0207(3) Uani 1 1 d . . . . .
H11 H 0.078289 -0.058517 0.309218 0.025 Uiso 1 1 calc R U . . .
C12 C 0.29959(17) -0.02564(13) 0.30993(10) 0.0266(3) Uani 1 1 d . . . . .
H12A H 0.293703 -0.071039 0.247974 0.032 Uiso 1 1 calc R U . . .
H12B H 0.388894 0.037141 0.321692 0.032 Uiso 1 1 calc R U . . .
C13 C 0.30860(18) -0.08466(13) 0.37723(11) 0.0315(3) Uani 1 1 d . . . . .
H13A H 0.223012 -0.150310 0.362175 0.038 Uiso 1 1 calc R U . . .
H13B H 0.397989 -0.103238 0.372549 0.038 Uiso 1 1 calc R U . . .
C14 C 0.31192(18) -0.01897(15) 0.47315(11) 0.0333(4) Uani 1 1 d . . . . .
H14A H 0.403514 0.042582 0.490700 0.040 Uiso 1 1 calc R U . . .
H14B H 0.310992 -0.060781 0.514485 0.040 Uiso 1 1 calc R U . . .
C15 C 0.18091(19) 0.01774(15) 0.48221(11) 0.0349(4) Uani 1 1 d . . . . .
H15A H 0.190391 0.064729 0.543964 0.042 Uiso 1 1 calc R U . . .
H15B H 0.090114 -0.043497 0.472606 0.042 Uiso 1 1 calc R U . . .
C16 C 0.16940(17) 0.07564(13) 0.41429(10) 0.0259(3) Uani 1 1 d . . . . .
H16A H 0.079908 0.094067 0.419338 0.031 Uiso 1 1 calc R U . . .
H16B H 0.254845 0.141231 0.427974 0.031 Uiso 1 1 calc R U . . .
C17 C -0.05099(14) 0.07345(10) 0.23970(9) 0.0187(3) Uani 1 1 d . . . . .
H17 H -0.043914 0.127457 0.298228 0.022 Uiso 1 1 calc R U . . .
C18 C -0.16501(17) -0.03014(12) 0.24187(12) 0.0306(3) Uani 1 1 d . . . . .
H18A H -0.169768 -0.086298 0.186289 0.037 Uiso 1 1 calc R U . . .
H18B H -0.135319 -0.049442 0.293836 0.037 Uiso 1 1 calc R U . . .
C19 C -0.31620(17) -0.02003(14) 0.24947(13) 0.0351(4) Uani 1 1 d . . . . .
H19A H -0.388517 -0.087562 0.249934 0.042 Uiso 1 1 calc R U . . .
H19B H -0.312803 0.033342 0.306736 0.042 Uiso 1 1 calc R U . . .
C20 C -0.36358(17) 0.01117(13) 0.17078(12) 0.0337(4) Uani 1 1 d . . . . .
H20A H -0.370186 -0.043244 0.113542 0.040 Uiso 1 1 calc R U . . .
H20B H -0.461468 0.017025 0.176389 0.040 Uiso 1 1 calc R U . . .
C21 C -0.25352(17) 0.11549(13) 0.16992(12) 0.0307(3) Uani 1 1 d . . . . .
H21A H -0.252454 0.170645 0.225359 0.037 Uiso 1 1 calc R U . . .
H21B H -0.283702 0.134241 0.117747 0.037 Uiso 1 1 calc R U . . .
C22 C -0.09914(16) 0.11038(13) 0.16420(11) 0.0275(3) Uani 1 1 d . . . . .
H22A H -0.029049 0.180472 0.168358 0.033 Uiso 1 1 calc R U . . .
H22B H -0.097460 0.061765 0.105198 0.033 Uiso 1 1 calc R U . . .
C23 C 0.30693(15) 0.62274(11) 0.10130(10) 0.0219(3) Uani 1 1 d . . . . .
C24 C 0.35475(19) 0.72987(12) 0.11575(12) 0.0330(4) Uani 1 1 d . . . . .
H24 H 0.426307 0.775736 0.165351 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2977(2) 0.76972(14) 0.05754(14) 0.0406(4) Uani 1 1 d . . . . .
H25 H 0.329345 0.843057 0.067516 0.049 Uiso 1 1 calc R U . . .
C26 C 0.19489(19) 0.70264(16) -0.01495(14) 0.0400(4) Uani 1 1 d . . . . .
H26 H 0.155316 0.730259 -0.054371 0.048 Uiso 1 1 calc R U . . .
C27 C 0.14925(19) 0.59656(15) -0.03068(12) 0.0393(4) Uani 1 1 d . . . . .
H27 H 0.079943 0.550994 -0.081476 0.047 Uiso 1 1 calc R U . . .
C28 C 0.20443(18) 0.55590(12) 0.02769(11) 0.0309(3) Uani 1 1 d . . . . .
H28 H 0.172172 0.482480 0.017329 0.037 Uiso 1 1 calc R U . . .
C29 C 0.61203(16) 0.63083(11) 0.20740(10) 0.0232(3) Uani 1 1 d . . . . .
C30 C 0.67693(17) 0.64644(12) 0.13198(10) 0.0287(3) Uani 1 1 d . . . . .
H30 H 0.617622 0.627818 0.076354 0.034 Uiso 1 1 calc R U . . .
C31 C 0.82852(18) 0.68926(13) 0.13759(11) 0.0316(3) Uani 1 1 d . . . . .
H31 H 0.872312 0.699945 0.085885 0.038 Uiso 1 1 calc R U . . .
C32 C 0.91542(17) 0.71625(12) 0.21846(12) 0.0300(3) Uani 1 1 d . . . . .
H32 H 1.018926 0.743512 0.221899 0.036 Uiso 1 1 calc R U . . .
C33 C 0.85112(18) 0.70343(14) 0.29424(12) 0.0353(4) Uani 1 1 d . . . . .
H33 H 0.910767 0.723855 0.350066 0.042 Uiso 1 1 calc R U . . .
C34 C 0.69965(18) 0.66082(14) 0.28935(11) 0.0321(3) Uani 1 1 d . . . . .
H34 H 0.656167 0.652201 0.341643 0.038 Uiso 1 1 calc R U . . .
C35 C 0.26596(15) 0.61624(11) 0.35635(9) 0.0205(3) Uani 1 1 d . . . . .
C36 C 0.14063(16) 0.54248(11) 0.29826(9) 0.0224(3) Uani 1 1 d . . . . .
C37 C 0.00601(16) 0.52116(12) 0.33018(10) 0.0249(3) Uani 1 1 d . . . . .
C38 C -0.00578(16) 0.57434(12) 0.41811(10) 0.0255(3) Uani 1 1 d . . . . .
C39 C 0.11858(18) 0.64722(12) 0.47452(10) 0.0258(3) Uani 1 1 d . . . . .
C40 C 0.25499(16) 0.66682(11) 0.44407(9) 0.0226(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C10 2.0327(14) . ?
Fe1 C1 2.0350(14) . ?
Fe1 C2 2.0438(14) . ?
Fe1 C5 2.0441(14) . ?
Fe1 C6 2.0463(13) . ?
Fe1 C7 2.0569(14) . ?
Fe1 C9 2.0576(15) . ?
Fe1 C3 2.0585(15) . ?
Fe1 C8 2.0661(14) . ?
Fe1 C4 2.0673(15) . ?
Sb1 O1 2.0200(10) . ?
Sb1 C1 2.0786(14) . ?
Sb1 C23 2.0988(14) . ?
Sb1 O2 2.1101(11) . ?
Sb1 C29 2.1367(15) . ?
P1 C6 1.8046(14) . ?
P1 C17 1.8428(14) . ?
P1 C11 1.8438(14) . ?
P1 B1 1.9268(17) . ?
B1 H1B 1.2262 . ?
B1 H2B 1.1394 . ?
B1 H3B 1.1229 . ?
Cl1 C37 1.7245(15) . ?
Cl2 C38 1.7289(15) . ?
Cl3 C39 1.7245(15) . ?
Cl4 C40 1.7240(15) . ?
O1 C35 1.3473(17) . ?
O2 C36 1.3292(17) . ?
C1 C2 1.438(2) . ?
C1 C5 1.439(2) . ?
C2 C3 1.423(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4346(19) . ?
C6 C10 1.4396(19) . ?
C7 C8 1.426(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.529(2) . ?
C11 C12 1.538(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.533(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.528(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.5363(19) . ?
C17 C18 1.5378(19) . ?
C17 H17 1.0000 . ?
C18 C19 1.533(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.536(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.388(2) . ?
C23 C28 1.389(2) . ?
C24 C25 1.386(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.390(2) . ?
C29 C34 1.395(2) . ?
C30 C31 1.393(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.383(2) . ?
C35 C36 1.4093(19) . ?
C36 C37 1.388(2) . ?
C37 C38 1.399(2) . ?
C38 C39 1.389(2) . ?
C39 C40 1.394(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Fe1 C1 158.13(6) . . ?
C10 Fe1 C2 120.64(6) . . ?
C1 Fe1 C2 41.28(6) . . ?
C10 Fe1 C5 157.93(6) . . ?
C1 Fe1 C5 41.31(6) . . ?
C2 Fe1 C5 69.25(6) . . ?
C10 Fe1 C6 41.33(5) . . ?
C1 Fe1 C6 159.61(6) . . ?
C2 Fe1 C6 157.59(6) . . ?
C5 Fe1 C6 122.68(6) . . ?
C10 Fe1 C7 68.77(6) . . ?
C1 Fe1 C7 123.89(6) . . ?
C2 Fe1 C7 159.20(6) . . ?
C5 Fe1 C7 109.34(6) . . ?
C6 Fe1 C7 40.93(5) . . ?
C10 Fe1 C9 40.67(6) . . ?
C1 Fe1 C9 122.98(6) . . ?
C2 Fe1 C9 105.98(6) . . ?
C5 Fe1 C9 160.75(6) . . ?
C6 Fe1 C9 68.83(6) . . ?
C7 Fe1 C9 68.15(6) . . ?
C10 Fe1 C3 105.45(6) . . ?
C1 Fe1 C3 68.61(6) . . ?
C2 Fe1 C3 40.59(6) . . ?
C5 Fe1 C3 68.30(7) . . ?
C6 Fe1 C3 122.01(6) . . ?
C7 Fe1 C3 159.68(6) . . ?
C9 Fe1 C3 120.94(7) . . ?
C10 Fe1 C8 68.26(6) . . ?
C1 Fe1 C8 108.64(6) . . ?
C2 Fe1 C8 122.35(6) . . ?
C5 Fe1 C8 125.51(6) . . ?
C6 Fe1 C8 68.59(6) . . ?
C7 Fe1 C8 40.47(6) . . ?
C9 Fe1 C8 40.22(7) . . ?
C3 Fe1 C8 157.27(7) . . ?
C10 Fe1 C4 121.43(6) . . ?
C1 Fe1 C4 68.49(6) . . ?
C2 Fe1 C4 68.41(6) . . ?
C5 Fe1 C4 40.31(6) . . ?
C6 Fe1 C4 107.36(6) . . ?
C7 Fe1 C4 124.80(6) . . ?
C9 Fe1 C4 156.91(7) . . ?
C3 Fe1 C4 40.37(7) . . ?
C8 Fe1 C4 161.50(7) . . ?
O1 Sb1 C1 130.03(5) . . ?
O1 Sb1 C23 115.45(5) . . ?
C1 Sb1 C23 110.85(5) . . ?
O1 Sb1 O2 78.26(4) . . ?
C1 Sb1 O2 85.38(5) . . ?
C23 Sb1 O2 88.43(5) . . ?
O1 Sb1 C29 85.55(5) . . ?
C1 Sb1 C29 101.56(6) . . ?
C23 Sb1 C29 103.18(6) . . ?
O2 Sb1 C29 163.06(5) . . ?
C6 P1 C17 105.71(6) . . ?
C6 P1 C11 104.38(6) . . ?
C17 P1 C11 105.38(6) . . ?
C6 P1 B1 115.71(7) . . ?
C17 P1 B1 114.29(7) . . ?
C11 P1 B1 110.42(7) . . ?
P1 B1 H1B 108.9 . . ?
P1 B1 H2B 104.8 . . ?
H1B B1 H2B 117.6 . . ?
P1 B1 H3B 107.2 . . ?
H1B B1 H3B 102.4 . . ?
H2B B1 H3B 115.6 . . ?
C35 O1 Sb1 115.14(8) . . ?
C36 O2 Sb1 113.09(9) . . ?
C2 C1 C5 107.68(13) . . ?
C2 C1 Fe1 69.68(8) . . ?
C5 C1 Fe1 69.68(8) . . ?
C2 C1 Sb1 126.24(11) . . ?
C5 C1 Sb1 125.95(11) . . ?
Fe1 C1 Sb1 122.92(7) . . ?
C3 C2 C1 107.50(14) . . ?
C3 C2 Fe1 70.26(8) . . ?
C1 C2 Fe1 69.03(8) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 126.0 . . ?
C2 C3 C4 108.57(14) . . ?
C2 C3 Fe1 69.15(8) . . ?
C4 C3 Fe1 70.15(9) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe1 C3 H3 126.6 . . ?
C5 C4 C3 108.35(14) . . ?
C5 C4 Fe1 68.96(8) . . ?
C3 C4 Fe1 69.48(9) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 127.3 . . ?
C4 C5 C1 107.89(14) . . ?
C4 C5 Fe1 70.73(9) . . ?
C1 C5 Fe1 69.01(8) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 106.96(12) . . ?
C7 C6 P1 128.86(11) . . ?
C10 C6 P1 123.88(11) . . ?
C7 C6 Fe1 69.93(8) . . ?
C10 C6 Fe1 68.83(8) . . ?
P1 C6 Fe1 131.00(7) . . ?
C8 C7 C6 108.20(13) . . ?
C8 C7 Fe1 70.12(8) . . ?
C6 C7 Fe1 69.14(8) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.4 . . ?
C9 C8 C7 108.31(13) . . ?
C9 C8 Fe1 69.57(9) . . ?
C7 C8 Fe1 69.42(8) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.7 . . ?
C8 C9 C10 108.20(13) . . ?
C8 C9 Fe1 70.21(8) . . ?
C10 C9 Fe1 68.73(8) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.7 . . ?
C9 C10 C6 108.33(13) . . ?
C9 C10 Fe1 70.60(8) . . ?
C6 C10 Fe1 69.84(8) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.3 . . ?
C16 C11 C12 110.49(12) . . ?
C16 C11 P1 114.75(10) . . ?
C12 C11 P1 112.70(10) . . ?
C16 C11 H11 106.1 . . ?
C12 C11 H11 106.1 . . ?
P1 C11 H11 106.1 . . ?
C13 C12 C11 110.13(13) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.29(13) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.26(13) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.82(13) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C11 C16 C15 110.41(13) . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C22 C17 C18 111.09(12) . . ?
C22 C17 P1 111.32(10) . . ?
C18 C17 P1 111.15(10) . . ?
C22 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
P1 C17 H17 107.7 . . ?
C19 C18 C17 110.54(13) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 110.57(14) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 109.93(13) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 111.17(13) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 111.72(12) . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C28 119.90(14) . . ?
C24 C23 Sb1 121.91(11) . . ?
C28 C23 Sb1 118.16(11) . . ?
C25 C24 C23 119.75(15) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.87(16) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.71(16) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.89(16) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 119.86(15) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C30 C29 C34 119.49(14) . . ?
C30 C29 Sb1 117.51(11) . . ?
C34 C29 Sb1 122.99(11) . . ?
C29 C30 C31 120.31(15) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.05(15) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.82(15) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.54(15) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.75(15) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
O1 C35 C40 122.70(13) . . ?
O1 C35 C36 116.86(12) . . ?
C40 C35 C36 120.44(13) . . ?
O2 C36 C37 124.52(13) . . ?
O2 C36 C35 116.32(13) . . ?
C37 C36 C35 119.16(13) . . ?
C36 C37 C38 120.43(13) . . ?
C36 C37 Cl1 117.98(11) . . ?
C38 C37 Cl1 121.59(12) . . ?
C39 C38 C37 119.79(14) . . ?
C39 C38 Cl2 120.15(12) . . ?
C37 C38 Cl2 120.06(12) . . ?
C38 C39 C40 120.25(13) . . ?
C38 C39 Cl3 120.58(12) . . ?
C40 C39 Cl3 119.17(12) . . ?
C35 C40 C39 119.88(13) . . ?
C35 C40 Cl4 118.45(12) . . ?
C39 C40 Cl4 121.66(11) . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_ja125
_database_code_depnum_ccdc_archive 'CCDC 2320751'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 Cl4 Fe O2 P S Sb'
_chemical_formula_sum            'C40 H40 Cl4 Fe O2 P S Sb'
_chemical_formula_weight         935.15

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.6737(3)
_cell_length_b                   14.1012(4)
_cell_length_c                   15.5761(5)
_cell_angle_alpha                106.5020(10)
_cell_angle_beta                 91.7230(10)
_cell_angle_gamma                108.8290(10)
_cell_volume                     1910.78(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.498
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            50835
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.376
_diffrn_reflns_theta_max         27.526
_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             8815
_reflns_number_gt                7668
_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 v2020.1.0.0'
_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+1.0386P] 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         8815
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0484
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34460(3) 0.29547(2) 0.19325(2) 0.01500(6) Uani 1 1 d . . . . .
Sb1 Sb 0.38237(2) 0.55726(2) 0.18946(2) 0.01552(4) Uani 1 1 d . . . . .
Cl1 Cl 0.41818(5) 0.75290(4) 0.51448(3) 0.02752(11) Uani 1 1 d . . . . .
Cl2 Cl 0.11073(6) 0.71512(5) 0.58501(3) 0.03565(13) Uani 1 1 d . . . . .
Cl3 Cl -0.17348(5) 0.55212(4) 0.45708(3) 0.02949(11) Uani 1 1 d . . . . .
Cl4 Cl -0.14421(5) 0.42909(4) 0.25779(3) 0.03177(12) Uani 1 1 d . . . . .
O1 O 0.16281(14) 0.49773(11) 0.21474(8) 0.0223(3) Uani 1 1 d . . . . .
O2 O 0.39804(13) 0.63365(10) 0.32210(8) 0.0194(3) Uani 1 1 d . . . . .
P1 P 0.13019(5) 0.05899(4) 0.22657(3) 0.01475(9) Uani 1 1 d . . . . .
S1 S 0.14576(5) -0.02800(4) 0.10716(3) 0.02270(10) Uani 1 1 d . . . . .
C1 C 0.35652(19) 0.40094(14) 0.12536(12) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.4721(2) 0.35764(15) 0.10694(12) 0.0210(4) Uani 1 1 d . . . . .
H2 H 0.574998 0.396197 0.119041 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4050(2) 0.24700(16) 0.06743(13) 0.0237(4) Uani 1 1 d . . . . .
H3 H 0.455564 0.198545 0.048772 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2493(2) 0.22060(15) 0.06037(12) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.178436 0.151790 0.035607 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2181(2) 0.31441(15) 0.09656(12) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.122906 0.319500 0.101078 0.023 Uiso 1 1 calc R U . . .
C6 C 0.26034(18) 0.19219(14) 0.26321(11) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.23297(19) 0.28843(14) 0.30243(11) 0.0169(4) Uani 1 1 d . . . . .
H7 H 0.138903 0.295152 0.308750 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3712(2) 0.37209(16) 0.33025(12) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.385463 0.444368 0.358564 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4837(2) 0.32898(16) 0.30842(13) 0.0234(4) Uani 1 1 d . . . . .
H9 H 0.586565 0.367459 0.319666 0.028 Uiso 1 1 calc R U . . .
C10 C 0.41726(19) 0.21911(16) 0.26710(13) 0.0207(4) Uani 1 1 d . . . . .
H10 H 0.467777 0.171181 0.245542 0.025 Uiso 1 1 calc R U . . .
C11 C 0.16255(19) 0.00403(15) 0.31588(12) 0.0178(4) Uani 1 1 d . . . . .
H11 H 0.076033 -0.061920 0.306556 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2990(2) -0.02930(16) 0.30856(13) 0.0225(4) Uani 1 1 d . . . . .
H12A H 0.293690 -0.075831 0.246591 0.027 Uiso 1 1 calc R U . . .
H12B H 0.388921 0.033845 0.320473 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3077(2) -0.08763(17) 0.37672(14) 0.0259(4) Uani 1 1 d . . . . .
H13A H 0.221526 -0.153645 0.361607 0.031 Uiso 1 1 calc R U . . .
H13B H 0.397821 -0.106657 0.372579 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3107(2) -0.02046(18) 0.47249(14) 0.0281(5) Uani 1 1 d . . . . .
H14A H 0.403114 0.041282 0.490295 0.034 Uiso 1 1 calc R U . . .
H14B H 0.309040 -0.062091 0.514274 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1790(2) 0.01738(18) 0.48065(14) 0.0279(5) Uani 1 1 d . . . . .
H15A H 0.188558 0.065615 0.542451 0.034 Uiso 1 1 calc R U . . .
H15B H 0.087374 -0.043954 0.471133 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1675(2) 0.07476(16) 0.41174(12) 0.0213(4) Uani 1 1 d . . . . .
H16A H 0.077237 0.093524 0.416173 0.026 Uiso 1 1 calc R U . . .
H16B H 0.253541 0.140712 0.425329 0.026 Uiso 1 1 calc R U . . .
C17 C -0.05178(18) 0.07248(14) 0.23650(12) 0.0159(3) Uani 1 1 d . . . . .
H17 H -0.042454 0.130661 0.293353 0.019 Uiso 1 1 calc R U . . .
C18 C -0.1675(2) -0.02821(15) 0.24394(14) 0.0233(4) Uani 1 1 d . . . . .
H18A H -0.173822 -0.088432 0.190482 0.028 Uiso 1 1 calc R U . . .
H18B H -0.137209 -0.043343 0.298421 0.028 Uiso 1 1 calc R U . . .
C19 C -0.3184(2) -0.01596(17) 0.24980(14) 0.0263(4) Uani 1 1 d . . . . .
H19A H -0.391586 -0.082091 0.253408 0.032 Uiso 1 1 calc R U . . .
H19B H -0.313632 0.041291 0.305397 0.032 Uiso 1 1 calc R U . . .
C20 C -0.3672(2) 0.00938(16) 0.16802(14) 0.0263(4) Uani 1 1 d . . . . .
H20A H -0.465024 0.017069 0.173156 0.032 Uiso 1 1 calc R U . . .
H20B H -0.376043 -0.049120 0.112512 0.032 Uiso 1 1 calc R U . . .
C21 C -0.2558(2) 0.11109(16) 0.16165(14) 0.0249(4) Uani 1 1 d . . . . .
H21A H -0.253339 0.170403 0.214920 0.030 Uiso 1 1 calc R U . . .
H21B H -0.286853 0.125451 0.106912 0.030 Uiso 1 1 calc R U . . .
C22 C -0.1009(2) 0.10396(16) 0.15742(13) 0.0211(4) Uani 1 1 d . . . . .
H22A H -0.100337 0.051358 0.099812 0.025 Uiso 1 1 calc R U . . .
H22B H -0.029803 0.173089 0.158547 0.025 Uiso 1 1 calc R U . . .
C23 C 0.30797(19) 0.62350(15) 0.10098(12) 0.0183(4) Uani 1 1 d . . . . .
C24 C 0.2041(2) 0.55621(16) 0.02700(13) 0.0248(4) Uani 1 1 d . . . . .
H24 H 0.172172 0.482143 0.015991 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1471(2) 0.59735(18) -0.03062(14) 0.0310(5) Uani 1 1 d . . . . .
H25 H 0.076454 0.551571 -0.081416 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1929(2) 0.70394(18) -0.01422(15) 0.0310(5) Uani 1 1 d . . . . .
H26 H 0.152244 0.731963 -0.053246 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2973(2) 0.77136(17) 0.05830(16) 0.0312(5) Uani 1 1 d . . . . .
H27 H 0.329042 0.845295 0.068589 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3558(2) 0.73125(16) 0.11611(14) 0.0266(4) Uani 1 1 d . . . . .
H28 H 0.428399 0.777416 0.165842 0.032 Uiso 1 1 calc R U . . .
C29 C 0.61610(19) 0.63148(15) 0.20590(13) 0.0190(4) Uani 1 1 d . . . . .
C30 C 0.6806(2) 0.64906(16) 0.13098(13) 0.0241(4) Uani 1 1 d . . . . .
H30 H 0.620275 0.631456 0.075513 0.029 Uiso 1 1 calc R U . . .
C31 C 0.8329(2) 0.69230(16) 0.13648(14) 0.0263(4) Uani 1 1 d . . . . .
H31 H 0.876211 0.704262 0.084851 0.032 Uiso 1 1 calc R U . . .
C32 C 0.9210(2) 0.71780(16) 0.21647(14) 0.0245(4) Uani 1 1 d . . . . .
H32 H 1.025177 0.745212 0.219722 0.029 Uiso 1 1 calc R U . . .
C33 C 0.8571(2) 0.70333(17) 0.29212(14) 0.0291(5) Uani 1 1 d . . . . .
H33 H 0.917713 0.722869 0.347834 0.035 Uiso 1 1 calc R U . . .
C34 C 0.7052(2) 0.66056(17) 0.28743(14) 0.0269(4) Uani 1 1 d . . . . .
H34 H 0.662128 0.651148 0.339795 0.032 Uiso 1 1 calc R U . . .
C35 C 0.14306(19) 0.54299(15) 0.29805(12) 0.0185(4) Uani 1 1 d . . . . .
C36 C 0.26882(19) 0.61661(14) 0.35667(12) 0.0165(4) Uani 1 1 d . . . . .
C37 C 0.2589(2) 0.66749(14) 0.44456(12) 0.0182(4) Uani 1 1 d . . . . .
C38 C 0.1216(2) 0.64825(15) 0.47554(12) 0.0212(4) Uani 1 1 d . . . . .
C39 C -0.0034(2) 0.57517(16) 0.41869(13) 0.0215(4) Uani 1 1 d . . . . .
C40 C 0.00765(19) 0.52178(15) 0.33049(12) 0.0200(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
Fe1 C10 2.0298(18) . ?
Fe1 C1 2.0330(18) . ?
Fe1 C6 2.0400(17) . ?
Fe1 C5 2.0408(18) . ?
Fe1 C2 2.0419(17) . ?
Fe1 C7 2.0507(17) . ?
Fe1 C9 2.0529(18) . ?
Fe1 C3 2.0530(18) . ?
Fe1 C4 2.0650(19) . ?
Fe1 C8 2.0651(18) . ?
Sb1 O2 2.0157(12) . ?
Sb1 C1 2.0730(18) . ?
Sb1 C23 2.0965(18) . ?
Sb1 O1 2.1114(12) . ?
Sb1 C29 2.1351(18) . ?
Cl1 C37 1.7223(18) . ?
Cl2 C38 1.7229(18) . ?
Cl3 C39 1.7304(18) . ?
Cl4 C40 1.7230(19) . ?
O1 C35 1.323(2) . ?
O2 C36 1.353(2) . ?
P1 C6 1.8056(18) . ?
P1 C17 1.8371(17) . ?
P1 C11 1.8376(18) . ?
P1 S1 1.9562(6) . ?
C1 C2 1.438(3) . ?
C1 C5 1.442(3) . ?
C2 C3 1.418(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(3) . ?
C6 C10 1.436(2) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.531(3) . ?
C11 C12 1.535(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.532(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.517(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.537(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.533(2) . ?
C17 C18 1.536(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.526(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.537(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.384(3) . ?
C23 C24 1.390(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 C34 1.391(3) . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.390(2) . ?
C35 C36 1.404(2) . ?
C36 C37 1.375(2) . ?
C37 C38 1.397(3) . ?
C38 C39 1.386(3) . ?
C39 C40 1.392(3) . ?

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
C10 Fe1 C1 157.95(7) . . ?
C10 Fe1 C6 41.32(7) . . ?
C1 Fe1 C6 159.88(7) . . ?
C10 Fe1 C5 157.95(8) . . ?
C1 Fe1 C5 41.47(7) . . ?
C6 Fe1 C5 122.56(7) . . ?
C10 Fe1 C2 120.52(7) . . ?
C1 Fe1 C2 41.31(7) . . ?
C6 Fe1 C2 157.12(7) . . ?
C5 Fe1 C2 69.30(7) . . ?
C10 Fe1 C7 68.80(7) . . ?
C1 Fe1 C7 124.10(7) . . ?
C6 Fe1 C7 41.03(7) . . ?
C5 Fe1 C7 109.12(7) . . ?
C2 Fe1 C7 159.77(8) . . ?
C10 Fe1 C9 40.46(8) . . ?
C1 Fe1 C9 123.14(8) . . ?
C6 Fe1 C9 68.68(7) . . ?
C5 Fe1 C9 160.86(8) . . ?
C2 Fe1 C9 106.42(8) . . ?
C7 Fe1 C9 68.10(7) . . ?
C10 Fe1 C3 105.37(8) . . ?
C1 Fe1 C3 68.70(7) . . ?
C6 Fe1 C3 121.49(8) . . ?
C5 Fe1 C3 68.36(8) . . ?
C2 Fe1 C3 40.52(8) . . ?
C7 Fe1 C3 159.13(8) . . ?
C9 Fe1 C3 121.24(8) . . ?
C10 Fe1 C4 121.42(8) . . ?
C1 Fe1 C4 68.64(7) . . ?
C6 Fe1 C4 106.94(7) . . ?
C5 Fe1 C4 40.32(8) . . ?
C2 Fe1 C4 68.39(8) . . ?
C7 Fe1 C4 124.29(7) . . ?
C9 Fe1 C4 157.05(8) . . ?
C3 Fe1 C4 40.41(8) . . ?
C10 Fe1 C8 68.13(8) . . ?
C1 Fe1 C8 108.90(8) . . ?
C6 Fe1 C8 68.57(7) . . ?
C5 Fe1 C8 125.46(8) . . ?
C2 Fe1 C8 122.97(8) . . ?
C7 Fe1 C8 40.44(7) . . ?
C9 Fe1 C8 40.19(8) . . ?
C3 Fe1 C8 157.74(8) . . ?
C4 Fe1 C8 161.13(8) . . ?
O2 Sb1 C1 129.55(6) . . ?
O2 Sb1 C23 115.53(6) . . ?
C1 Sb1 C23 111.17(7) . . ?
O2 Sb1 O1 78.21(5) . . ?
C1 Sb1 O1 85.32(6) . . ?
C23 Sb1 O1 88.26(6) . . ?
O2 Sb1 C29 85.63(6) . . ?
C1 Sb1 C29 101.84(7) . . ?
C23 Sb1 C29 102.91(7) . . ?
O1 Sb1 C29 163.23(6) . . ?
C35 O1 Sb1 112.97(11) . . ?
C36 O2 Sb1 115.22(11) . . ?
C6 P1 C17 105.20(8) . . ?
C6 P1 C11 104.25(8) . . ?
C17 P1 C11 105.67(8) . . ?
C6 P1 S1 115.30(6) . . ?
C17 P1 S1 113.57(6) . . ?
C11 P1 S1 111.92(6) . . ?
C2 C1 C5 107.42(16) . . ?
C2 C1 Fe1 69.68(10) . . ?
C5 C1 Fe1 69.55(10) . . ?
C2 C1 Sb1 126.62(13) . . ?
C5 C1 Sb1 125.84(13) . . ?
Fe1 C1 Sb1 122.98(9) . . ?
C3 C2 C1 107.67(16) . . ?
C3 C2 Fe1 70.16(10) . . ?
C1 C2 Fe1 69.01(10) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 126.2 . . ?
C2 C3 C4 108.70(17) . . ?
C2 C3 Fe1 69.32(10) . . ?
C4 C3 Fe1 70.25(10) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe1 C3 H3 126.4 . . ?
C5 C4 C3 108.29(17) . . ?
C5 C4 Fe1 68.92(10) . . ?
C3 C4 Fe1 69.34(11) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 127.5 . . ?
C4 C5 C1 107.91(16) . . ?
C4 C5 Fe1 70.76(11) . . ?
C1 C5 Fe1 68.97(10) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 106.91(16) . . ?
C7 C6 P1 128.42(13) . . ?
C10 C6 P1 124.34(14) . . ?
C7 C6 Fe1 69.88(10) . . ?
C10 C6 Fe1 68.96(10) . . ?
P1 C6 Fe1 131.21(9) . . ?
C8 C7 C6 108.11(16) . . ?
C8 C7 Fe1 70.32(10) . . ?
C6 C7 Fe1 69.08(9) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.15(17) . . ?
C9 C8 Fe1 69.44(11) . . ?
C7 C8 Fe1 69.24(10) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 127.0 . . ?
C10 C9 C8 108.48(16) . . ?
C10 C9 Fe1 68.89(10) . . ?
C8 C9 Fe1 70.37(11) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C6 108.35(17) . . ?
C9 C10 Fe1 70.65(11) . . ?
C6 C10 Fe1 69.73(10) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.4 . . ?
C16 C11 C12 110.44(15) . . ?
C16 C11 P1 114.10(13) . . ?
C12 C11 P1 113.02(12) . . ?
C16 C11 H11 106.2 . . ?
C12 C11 H11 106.2 . . ?
P1 C11 H11 106.2 . . ?
C13 C12 C11 110.23(15) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.39(17) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.26(17) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 112.05(16) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C11 C16 C15 110.13(16) . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C22 C17 C18 111.15(15) . . ?
C22 C17 P1 110.69(12) . . ?
C18 C17 P1 111.82(13) . . ?
C22 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
P1 C17 H17 107.7 . . ?
C19 C18 C17 110.80(16) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 110.92(16) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 110.09(16) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 111.28(16) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C17 C22 C21 111.87(15) . . ?
C17 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C17 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 119.94(18) . . ?
C28 C23 Sb1 121.86(14) . . ?
C24 C23 Sb1 118.17(14) . . ?
C25 C24 C23 119.87(19) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 119.57(19) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C34 119.25(17) . . ?
C30 C29 Sb1 117.85(14) . . ?
C34 C29 Sb1 122.89(14) . . ?
C29 C30 C31 120.42(18) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.17(18) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.65(18) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.61(19) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.84(18) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
O1 C35 C40 124.39(16) . . ?
O1 C35 C36 116.82(15) . . ?
C40 C35 C36 118.79(16) . . ?
O2 C36 C37 122.62(16) . . ?
O2 C36 C35 116.48(15) . . ?
C37 C36 C35 120.90(16) . . ?
C36 C37 C38 119.82(17) . . ?
C36 C37 Cl1 118.70(14) . . ?
C38 C37 Cl1 121.48(14) . . ?
C39 C38 C37 119.92(17) . . ?
C39 C38 Cl2 120.91(14) . . ?
C37 C38 Cl2 119.17(15) . . ?
C38 C39 C40 120.05(16) . . ?
C38 C39 Cl3 119.79(14) . . ?
C40 C39 Cl3 120.15(15) . . ?
C35 C40 C39 120.46(17) . . ?
C35 C40 Cl4 117.81(14) . . ?
C39 C40 Cl4 121.72(14) . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.286
_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. 
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#######################################################################

data_ja13
_database_code_depnum_ccdc_archive 'CCDC 2320757'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Cl2 Fe P Pt Sb, C H2 Cl2'
_chemical_formula_sum            'C35 H42 Cl4 Fe P Pt Sb'
_chemical_formula_weight         1008.14

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'
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'
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                   11.1232(5)
_cell_length_b                   20.3402(9)
_cell_length_c                   15.3930(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.5470(10)
_cell_angle_gamma                90
_cell_volume                     3476.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9741
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    5.577
_shelx_estimated_absorpt_T_min   0.402
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.65
_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 with PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            55657
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         27.514
_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             7954
_reflns_number_gt                7751
_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 vV6.2.12'
_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)+(0.0090P)²+2.6320P] 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         7954
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0123
_refine_ls_wR_factor_ref         0.0287
_refine_ls_wR_factor_gt          0.0284
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.005
_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 0.46231(2) 0.30362(2) 0.39251(2) 0.00979(2) Uani 1 1 d . . . . .
Cl2 Cl 0.60554(4) 0.29731(2) 0.51332(3) 0.01756(8) Uani 1 1 d . . . . .
Cl1 Cl 0.62220(3) 0.33044(2) 0.30673(3) 0.01840(8) Uani 1 1 d . . . . .
Fe Fe 0.05239(2) 0.30970(2) 0.37617(2) 0.01083(5) Uani 1 1 d . . . . .
Sb Sb 0.32074(2) 0.27022(2) 0.50528(2) 0.01023(3) Uani 1 1 d . . . . .
P P 0.33071(4) 0.29839(2) 0.27547(3) 0.00977(7) Uani 1 1 d . . . . .
C1 C 0.13187(14) 0.27215(8) 0.48770(10) 0.0124(3) Uani 1 1 d . . . . .
C2 C 0.06314(15) 0.32953(8) 0.50579(10) 0.0153(3) Uani 1 1 d . . . . .
H2 H 0.093594 0.368798 0.532341 0.018 Uiso 1 1 calc R U . . .
C4 C -0.06668(15) 0.25344(9) 0.44090(11) 0.0171(3) Uani 1 1 d . . . . .
H4 H -0.137938 0.233034 0.416725 0.020 Uiso 1 1 calc R U . . .
C3 C -0.05885(15) 0.31734(9) 0.47696(11) 0.0174(3) Uani 1 1 d . . . . .
H3 H -0.124021 0.347117 0.481214 0.021 Uiso 1 1 calc R U . . .
C5 C 0.05087(14) 0.22476(8) 0.44701(10) 0.0144(3) Uani 1 1 d . . . . .
H5 H 0.071640 0.182125 0.427670 0.017 Uiso 1 1 calc R U . . .
C6 C 0.17601(14) 0.32250(8) 0.28556(10) 0.0119(3) Uani 1 1 d . . . . .
C7 C 0.13857(15) 0.38455(8) 0.31933(11) 0.0149(3) Uani 1 1 d . . . . .
H7 H 0.189449 0.416095 0.348538 0.018 Uiso 1 1 calc R U . . .
C8 C 0.01198(15) 0.39055(9) 0.30141(11) 0.0184(3) Uani 1 1 d . . . . .
H8 H -0.036177 0.426915 0.316388 0.022 Uiso 1 1 calc R U . . .
C9 C -0.02990(15) 0.33305(9) 0.25744(11) 0.0181(3) Uani 1 1 d . . . . .
H9 H -0.111124 0.324099 0.238409 0.022 Uiso 1 1 calc R U . . .
C10 C 0.06987(15) 0.29103(9) 0.24657(11) 0.0155(3) Uani 1 1 d . . . . .
H10 H 0.067167 0.249412 0.218501 0.019 Uiso 1 1 calc R U . . .
C11 C 0.32263(14) 0.21267(8) 0.23542(10) 0.0122(3) Uani 1 1 d . . . . .
H11 H 0.270081 0.211723 0.180329 0.015 Uiso 1 1 calc R U . . .
C12 C 0.44783(16) 0.18724(8) 0.21556(12) 0.0181(3) Uani 1 1 d . . . . .
H12A H 0.479386 0.213869 0.168185 0.022 Uiso 1 1 calc R U . . .
H12B H 0.503376 0.192511 0.267872 0.022 Uiso 1 1 calc R U . . .
C13 C 0.44431(18) 0.11469(9) 0.18841(12) 0.0234(4) Uani 1 1 d . . . . .
H13A H 0.397550 0.110272 0.131870 0.028 Uiso 1 1 calc R U . . .
H13B H 0.527364 0.099254 0.180601 0.028 Uiso 1 1 calc R U . . .
C14 C 0.38753(18) 0.07169(9) 0.25593(13) 0.0250(4) Uani 1 1 d . . . . .
H14A H 0.382834 0.025697 0.234963 0.030 Uiso 1 1 calc R U . . .
H14B H 0.438374 0.072518 0.311030 0.030 Uiso 1 1 calc R U . . .
C15 C 0.26205(17) 0.09635(9) 0.27220(13) 0.0230(4) Uani 1 1 d . . . . .
H15A H 0.227111 0.068891 0.317385 0.028 Uiso 1 1 calc R U . . .
H15B H 0.209653 0.092497 0.218064 0.028 Uiso 1 1 calc R U . . .
C16 C 0.26651(16) 0.16799(8) 0.30195(11) 0.0182(3) Uani 1 1 d . . . . .
H16A H 0.314179 0.171103 0.358285 0.022 Uiso 1 1 calc R U . . .
H16B H 0.183760 0.183298 0.311091 0.022 Uiso 1 1 calc R U . . .
C17 C 0.37170(14) 0.34965(8) 0.18242(10) 0.0118(3) Uani 1 1 d . . . . .
H17 H 0.449639 0.332491 0.162532 0.014 Uiso 1 1 calc R U . . .
C18 C 0.39181(15) 0.42196(8) 0.20881(10) 0.0145(3) Uani 1 1 d . . . . .
H18A H 0.316144 0.440538 0.229001 0.017 Uiso 1 1 calc R U . . .
H18B H 0.454144 0.424604 0.257458 0.017 Uiso 1 1 calc R U . . .
C19 C 0.43189(15) 0.46197(8) 0.13147(11) 0.0159(3) Uani 1 1 d . . . . .
H19A H 0.444910 0.508280 0.149487 0.019 Uiso 1 1 calc R U . . .
H19B H 0.509253 0.444408 0.112922 0.019 Uiso 1 1 calc R U . . .
C20 C 0.33776(15) 0.45920(8) 0.05523(11) 0.0165(3) Uani 1 1 d . . . . .
H20A H 0.262121 0.479891 0.072162 0.020 Uiso 1 1 calc R U . . .
H20B H 0.366884 0.484035 0.005358 0.020 Uiso 1 1 calc R U . . .
C21 C 0.31357(16) 0.38810(8) 0.02850(10) 0.0173(3) Uani 1 1 d . . . . .
H21A H 0.386775 0.369556 0.004430 0.021 Uiso 1 1 calc R U . . .
H21B H 0.248024 0.386977 -0.018010 0.021 Uiso 1 1 calc R U . . .
C22 C 0.27803(15) 0.34532(8) 0.10470(10) 0.0155(3) Uani 1 1 d . . . . .
H22A H 0.270385 0.299023 0.085282 0.019 Uiso 1 1 calc R U . . .
H22B H 0.198638 0.359759 0.123361 0.019 Uiso 1 1 calc R U . . .
C23 C 0.33553(14) 0.32563(8) 0.62287(10) 0.0134(3) Uani 1 1 d . . . . .
C24 C 0.26656(15) 0.30665(8) 0.69114(11) 0.0166(3) Uani 1 1 d . . . . .
H24 H 0.216414 0.268899 0.685316 0.020 Uiso 1 1 calc R U . . .
C25 C 0.27118(16) 0.34299(9) 0.76784(11) 0.0199(4) Uani 1 1 d . . . . .
H25 H 0.224547 0.329881 0.814511 0.024 Uiso 1 1 calc R U . . .
C26 C 0.34368(17) 0.39826(9) 0.77622(12) 0.0236(4) Uani 1 1 d . . . . .
H26 H 0.346475 0.423153 0.828523 0.028 Uiso 1 1 calc R U . . .
C27 C 0.41222(18) 0.41726(9) 0.70824(12) 0.0246(4) Uani 1 1 d . . . . .
H27 H 0.462083 0.455111 0.714200 0.030 Uiso 1 1 calc R U . . .
C28 C 0.40824(16) 0.38114(9) 0.63140(11) 0.0199(4) Uani 1 1 d . . . . .
H28 H 0.455069 0.394357 0.584876 0.024 Uiso 1 1 calc R U . . .
C29 C 0.34618(14) 0.17090(8) 0.54576(10) 0.0134(3) Uani 1 1 d . . . . .
C30 C 0.45277(15) 0.13808(9) 0.53012(11) 0.0171(3) Uani 1 1 d . . . . .
H30 H 0.513436 0.159590 0.499873 0.021 Uiso 1 1 calc R U . . .
C31 C 0.47000(16) 0.07378(9) 0.55893(12) 0.0215(4) Uani 1 1 d . . . . .
H31 H 0.542117 0.051152 0.547691 0.026 Uiso 1 1 calc R U . . .
C32 C 0.38202(17) 0.04256(9) 0.60411(12) 0.0226(4) Uani 1 1 d . . . . .
H32 H 0.394263 -0.001275 0.624020 0.027 Uiso 1 1 calc R U . . .
C33 C 0.27644(16) 0.07526(9) 0.62016(11) 0.0190(3) Uani 1 1 d . . . . .
H33 H 0.216761 0.053963 0.651618 0.023 Uiso 1 1 calc R U . . .
C34 C 0.25756(15) 0.13931(8) 0.59030(10) 0.0153(3) Uani 1 1 d . . . . .
H34 H 0.184409 0.161367 0.600301 0.018 Uiso 1 1 calc R U . . .
C1S C 0.69009(18) 0.46733(10) 0.47541(15) 0.0310(4) Uani 1 1 d . . . . .
H1SA H 0.686542 0.418985 0.482224 0.037 Uiso 1 1 d R U . . .
H1SB H 0.639276 0.479583 0.422827 0.037 Uiso 1 1 d R U . . .
Cl1S Cl 0.63426(5) 0.50566(3) 0.56796(3) 0.03455(11) Uani 1 1 d . . . . .
Cl2S Cl 0.84205(19) 0.49132(7) 0.4659(3) 0.0395(5) Uani 0.845(13) 1 d . . P . .
Cl2D Cl 0.8255(9) 0.4959(4) 0.4367(10) 0.0395(5) Uani 0.155(13) 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
Pt P 2.2525(4) . ?
Pt Cl1 2.3441(4) . ?
Pt Cl2 2.3762(4) . ?
Pt Sb 2.50853(13) . ?
Fe C7 2.0265(16) . ?
Fe C1 2.0309(16) . ?
Fe C2 2.0319(16) . ?
Fe C6 2.0350(15) . ?
Fe C8 2.0413(17) . ?
Fe C5 2.0435(16) . ?
Fe C9 2.0485(16) . ?
Fe C3 2.0492(16) . ?
Fe C10 2.0517(17) . ?
Fe C4 2.0541(16) . ?
Sb C1 2.1018(16) . ?
Sb C29 2.1279(16) . ?
Sb C23 2.1301(16) . ?
P C6 1.8053(16) . ?
P C11 1.8495(16) . ?
P C17 1.8513(16) . ?
C1 C2 1.432(2) . ?
C1 C5 1.436(2) . ?
C2 C3 1.423(2) . ?
C2 H2 0.9500 . ?
C4 C3 1.414(3) . ?
C4 C5 1.430(2) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.436(2) . ?
C6 C10 1.441(2) . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.531(2) . ?
C11 C12 1.534(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.534(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.538(2) . ?
C17 C22 1.540(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.531(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.523(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.532(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.390(2) . ?
C23 C24 1.393(2) . ?
C24 C25 1.391(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.392(2) . ?
C29 C30 1.394(2) . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C1S Cl2D 1.753(8) . ?
C1S Cl1S 1.770(2) . ?
C1S Cl2S 1.774(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 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
P Pt Cl1 92.212(15) . . ?
P Pt Cl2 173.979(15) . . ?
Cl1 Pt Cl2 87.599(15) . . ?
P Pt Sb 97.813(11) . . ?
Cl1 Pt Sb 169.567(11) . . ?
Cl2 Pt Sb 82.128(11) . . ?
C7 Fe C1 117.05(7) . . ?
C7 Fe C2 105.91(7) . . ?
C1 Fe C2 41.28(6) . . ?
C7 Fe C6 41.43(6) . . ?
C1 Fe C6 110.50(6) . . ?
C2 Fe C6 130.27(7) . . ?
C7 Fe C8 40.96(7) . . ?
C1 Fe C8 148.07(7) . . ?
C2 Fe C8 113.02(7) . . ?
C6 Fe C8 69.21(6) . . ?
C7 Fe C5 152.29(7) . . ?
C1 Fe C5 41.28(6) . . ?
C2 Fe C5 69.26(7) . . ?
C6 Fe C5 120.14(7) . . ?
C8 Fe C5 166.68(7) . . ?
C7 Fe C9 68.76(7) . . ?
C1 Fe C9 171.29(7) . . ?
C2 Fe C9 145.68(7) . . ?
C6 Fe C9 69.05(6) . . ?
C8 Fe C9 40.50(7) . . ?
C5 Fe C9 130.85(7) . . ?
C7 Fe C3 126.42(7) . . ?
C1 Fe C3 68.91(6) . . ?
C2 Fe C3 40.81(7) . . ?
C6 Fe C3 167.00(7) . . ?
C8 Fe C3 104.09(7) . . ?
C5 Fe C3 68.59(7) . . ?
C9 Fe C3 113.61(7) . . ?
C7 Fe C10 69.11(7) . . ?
C1 Fe C10 133.62(7) . . ?
C2 Fe C10 171.17(7) . . ?
C6 Fe C10 41.29(6) . . ?
C8 Fe C10 68.40(7) . . ?
C5 Fe C10 111.51(7) . . ?
C9 Fe C10 40.49(7) . . ?
C3 Fe C10 148.01(7) . . ?
C7 Fe C4 164.66(7) . . ?
C1 Fe C4 68.93(6) . . ?
C2 Fe C4 68.58(7) . . ?
C6 Fe C4 152.50(7) . . ?
C8 Fe C4 126.59(7) . . ?
C5 Fe C4 40.84(6) . . ?
C9 Fe C4 107.22(7) . . ?
C3 Fe C4 40.31(7) . . ?
C10 Fe C4 118.12(7) . . ?
C1 Sb C29 99.74(6) . . ?
C1 Sb C23 97.10(6) . . ?
C29 Sb C23 104.57(6) . . ?
C1 Sb Pt 124.83(4) . . ?
C29 Sb Pt 112.46(4) . . ?
C23 Sb Pt 115.21(4) . . ?
C6 P C11 104.95(7) . . ?
C6 P C17 101.26(7) . . ?
C11 P C17 106.40(7) . . ?
C6 P Pt 119.61(5) . . ?
C11 P Pt 109.08(5) . . ?
C17 P Pt 114.41(5) . . ?
C2 C1 C5 107.68(14) . . ?
C2 C1 Fe 69.40(9) . . ?
C5 C1 Fe 69.83(9) . . ?
C2 C1 Sb 122.11(12) . . ?
C5 C1 Sb 129.68(12) . . ?
Fe C1 Sb 119.68(7) . . ?
C3 C2 C1 107.91(15) . . ?
C3 C2 Fe 70.25(9) . . ?
C1 C2 Fe 69.32(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.0 . . ?
C3 C4 C5 108.39(15) . . ?
C3 C4 Fe 69.66(9) . . ?
C5 C4 Fe 69.19(9) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.9 . . ?
C4 C3 C2 108.48(15) . . ?
C4 C3 Fe 70.03(9) . . ?
C2 C3 Fe 68.94(9) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.8 . . ?
C4 C5 C1 107.54(15) . . ?
C4 C5 Fe 69.98(9) . . ?
C1 C5 Fe 68.89(9) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.5 . . ?
C7 C6 C10 107.02(14) . . ?
C7 C6 P 124.69(12) . . ?
C10 C6 P 127.17(12) . . ?
C7 C6 Fe 68.97(9) . . ?
C10 C6 Fe 69.98(9) . . ?
P C6 Fe 135.43(9) . . ?
C8 C7 C6 108.10(15) . . ?
C8 C7 Fe 70.08(9) . . ?
C6 C7 Fe 69.60(9) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 108.31(15) . . ?
C9 C8 Fe 70.02(10) . . ?
C7 C8 Fe 68.96(9) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 108.51(15) . . ?
C8 C9 Fe 69.47(9) . . ?
C10 C9 Fe 69.88(9) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 108.06(15) . . ?
C9 C10 Fe 69.64(9) . . ?
C6 C10 Fe 68.73(9) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 127.2 . . ?
C16 C11 C12 110.23(13) . . ?
C16 C11 P 110.50(11) . . ?
C12 C11 P 111.00(11) . . ?
C16 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
P C11 H11 108.3 . . ?
C13 C12 C11 111.76(14) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 111.76(15) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 110.29(15) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 110.57(15) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C11 111.90(14) . . ?
C15 C16 H16A 109.2 . . ?
C11 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C11 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C22 109.90(13) . . ?
C18 C17 P 111.90(11) . . ?
C22 C17 P 112.44(11) . . ?
C18 C17 H17 107.5 . . ?
C22 C17 H17 107.5 . . ?
P C17 H17 107.5 . . ?
C19 C18 C17 110.33(13) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.09(13) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 110.15(14) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 112.48(14) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C17 111.60(13) . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C24 119.87(15) . . ?
C28 C23 Sb 121.59(12) . . ?
C24 C23 Sb 118.49(12) . . ?
C25 C24 C23 119.97(16) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.08(16) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.99(17) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.29(17) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.80(16) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C34 C29 C30 119.97(15) . . ?
C34 C29 Sb 119.80(12) . . ?
C30 C29 Sb 120.20(12) . . ?
C31 C30 C29 119.80(16) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.15(16) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.09(17) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.15(17) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 119.81(16) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
Cl2D C1S Cl1S 118.6(4) . . ?
Cl2D C1S Cl2S 15.8(4) . . ?
Cl1S C1S Cl2S 109.18(15) . . ?
Cl2D C1S H1SA 114.0 . . ?
Cl1S C1S H1SA 109.5 . . ?
Cl2S C1S H1SA 109.0 . . ?
Cl2D C1S H1SB 95.6 . . ?
Cl1S C1S H1SB 109.7 . . ?
Cl2S C1S H1SB 111.2 . . ?
H1SA C1S H1SB 108.2 . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_ja14
_database_code_depnum_ccdc_archive 'CCDC 2320756'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Cl2 Fe P Pd Sb, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C35.50 H43 Cl5 Fe P Pd Sb'
_chemical_formula_weight         961.92

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'
P P 0.1023 0.0942 '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                   10.1237(3)
_cell_length_b                   17.2579(6)
_cell_length_c                   21.6499(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.6450(10)
_cell_angle_gamma                90
_cell_volume                     3690.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.027
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.83
_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 with PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            41643
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8366
_reflns_number_gt                7823
_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 vV6.2.12'
_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)+(0.0113P)²+6.4717P] 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         8366
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0443
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.36420(2) 0.64405(2) 0.24447(2) 0.01040(4) Uani 1 1 d . . . . .
Fe Fe 0.65265(3) 0.43871(2) 0.29169(2) 0.01095(6) Uani 1 1 d . . . . .
Sb Sb 0.60536(2) 0.63187(2) 0.23587(2) 0.01086(3) Uani 1 1 d . . . . .
P1 P 0.32368(5) 0.52190(3) 0.27320(2) 0.00997(9) Uani 1 1 d . . . . .
Cl1 Cl 0.13964(5) 0.67754(3) 0.24273(3) 0.01922(10) Uani 1 1 d . . . . .
Cl2 Cl 0.41640(5) 0.77506(3) 0.22830(3) 0.01786(10) Uani 1 1 d . . . . .
C1 C 0.71124(19) 0.52670(11) 0.24202(10) 0.0133(4) Uani 1 1 d . . . . .
C2 C 0.8197(2) 0.50463(11) 0.29347(10) 0.0153(4) Uani 1 1 d . . . . .
H2 H 0.863122 0.537089 0.327304 0.018 Uiso 1 1 calc R U . . .
C3 C 0.8509(2) 0.42533(12) 0.28486(11) 0.0173(4) Uani 1 1 d . . . . .
H3 H 0.918430 0.395610 0.312161 0.021 Uiso 1 1 calc R U . . .
C4 C 0.7639(2) 0.39856(12) 0.22854(10) 0.0175(4) Uani 1 1 d . . . . .
H4 H 0.763513 0.347796 0.211520 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6774(2) 0.46030(11) 0.20179(10) 0.0150(4) Uani 1 1 d . . . . .
H5 H 0.609179 0.458038 0.163940 0.018 Uiso 1 1 calc R U . . .
C6 C 0.46428(19) 0.45943(11) 0.30769(9) 0.0111(4) Uani 1 1 d . . . . .
C7 C 0.5687(2) 0.47760(12) 0.36243(9) 0.0151(4) Uani 1 1 d . . . . .
H7 H 0.584435 0.526908 0.382180 0.018 Uiso 1 1 calc R U . . .
C8 C 0.6441(2) 0.40894(12) 0.38183(10) 0.0179(4) Uani 1 1 d . . . . .
H8 H 0.718658 0.404472 0.416943 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5891(2) 0.34833(12) 0.33984(10) 0.0173(4) Uani 1 1 d . . . . .
H9 H 0.620956 0.296425 0.341789 0.021 Uiso 1 1 calc R U . . .
C10 C 0.4783(2) 0.37836(11) 0.29448(10) 0.0141(4) Uani 1 1 d . . . . .
H10 H 0.422846 0.349906 0.261055 0.017 Uiso 1 1 calc R U . . .
C11 C 0.22352(19) 0.46226(11) 0.20926(9) 0.0128(4) Uani 1 1 d . . . . .
H11 H 0.214389 0.409726 0.227360 0.015 Uiso 1 1 calc R U . . .
C12 C 0.0796(2) 0.49272(12) 0.18277(10) 0.0178(4) Uani 1 1 d . . . . .
H12A H 0.030859 0.497882 0.217515 0.021 Uiso 1 1 calc R U . . .
H12B H 0.084260 0.544538 0.163736 0.021 Uiso 1 1 calc R U . . .
C13 C 0.0028(2) 0.43659(14) 0.13240(11) 0.0242(5) Uani 1 1 d . . . . .
H13A H -0.007980 0.386116 0.152465 0.029 Uiso 1 1 calc R U . . .
H13B H -0.088647 0.457540 0.114619 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0772(2) 0.42436(15) 0.07902(11) 0.0281(5) Uani 1 1 d . . . . .
H14A H 0.027860 0.385774 0.048715 0.034 Uiso 1 1 calc R U . . .
H14B H 0.079777 0.473714 0.056009 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2214(2) 0.39606(14) 0.10516(11) 0.0245(5) Uani 1 1 d . . . . .
H15A H 0.269510 0.391473 0.070127 0.029 Uiso 1 1 calc R U . . .
H15B H 0.218677 0.344081 0.124176 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2984(2) 0.45178(12) 0.15511(10) 0.0169(4) Uani 1 1 d . . . . .
H16A H 0.307698 0.502641 0.135340 0.020 Uiso 1 1 calc R U . . .
H16B H 0.390419 0.431241 0.172372 0.020 Uiso 1 1 calc R U . . .
C17 C 0.22905(19) 0.52586(11) 0.33740(9) 0.0123(4) Uani 1 1 d . . . . .
H17 H 0.135202 0.543820 0.318058 0.015 Uiso 1 1 calc R U . . .
C18 C 0.2906(2) 0.58460(12) 0.38916(10) 0.0176(4) Uani 1 1 d . . . . .
H18A H 0.384923 0.569518 0.408454 0.021 Uiso 1 1 calc R U . . .
H18B H 0.292417 0.636563 0.369990 0.021 Uiso 1 1 calc R U . . .
C19 C 0.2080(2) 0.58796(13) 0.44046(10) 0.0212(4) Uani 1 1 d . . . . .
H19A H 0.251407 0.624607 0.473990 0.025 Uiso 1 1 calc R U . . .
H19B H 0.115987 0.607475 0.421799 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1976(2) 0.50831(13) 0.46967(10) 0.0216(4) Uani 1 1 d . . . . .
H20A H 0.288875 0.490828 0.491798 0.026 Uiso 1 1 calc R U . . .
H20B H 0.140420 0.511919 0.501248 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1367(2) 0.44949(13) 0.41902(10) 0.0189(4) Uani 1 1 d . . . . .
H21A H 0.041757 0.463935 0.400268 0.023 Uiso 1 1 calc R U . . .
H21B H 0.136319 0.397716 0.438677 0.023 Uiso 1 1 calc R U . . .
C22 C 0.2169(2) 0.44565(11) 0.36668(10) 0.0152(4) Uani 1 1 d . . . . .
H22A H 0.171145 0.409603 0.333182 0.018 Uiso 1 1 calc R U . . .
H22B H 0.308567 0.425067 0.384500 0.018 Uiso 1 1 calc R U . . .
C23 C 0.7343(2) 0.69312(11) 0.31012(9) 0.0137(4) Uani 1 1 d . . . . .
C24 C 0.8688(2) 0.70487(12) 0.30725(10) 0.0174(4) Uani 1 1 d . . . . .
H24 H 0.902419 0.684004 0.273109 0.021 Uiso 1 1 calc R U . . .
C25 C 0.9541(2) 0.74731(13) 0.35454(11) 0.0227(5) Uani 1 1 d . . . . .
H25 H 1.045954 0.755449 0.352719 0.027 Uiso 1 1 calc R U . . .
C26 C 0.9045(2) 0.77750(13) 0.40407(11) 0.0254(5) Uani 1 1 d . . . . .
H26 H 0.962399 0.806867 0.436051 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7707(3) 0.76531(14) 0.40750(11) 0.0255(5) Uani 1 1 d . . . . .
H27 H 0.737656 0.785942 0.441894 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6852(2) 0.72283(12) 0.36053(10) 0.0192(4) Uani 1 1 d . . . . .
H28 H 0.593733 0.714146 0.362845 0.023 Uiso 1 1 calc R U . . .
C29 C 0.6582(2) 0.67166(11) 0.15095(9) 0.0141(4) Uani 1 1 d . . . . .
C30 C 0.5844(2) 0.72848(12) 0.11205(10) 0.0180(4) Uani 1 1 d . . . . .
H30 H 0.508088 0.751943 0.123297 0.022 Uiso 1 1 calc R U . . .
C31 C 0.6231(2) 0.75051(13) 0.05685(10) 0.0222(5) Uani 1 1 d . . . . .
H31 H 0.573555 0.789492 0.030609 0.027 Uiso 1 1 calc R U . . .
C32 C 0.7335(2) 0.71605(13) 0.03981(10) 0.0229(5) Uani 1 1 d . . . . .
H32 H 0.758918 0.731234 0.001860 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8070(2) 0.65943(13) 0.07804(11) 0.0219(5) Uani 1 1 d . . . . .
H33 H 0.882541 0.635752 0.066250 0.026 Uiso 1 1 calc R U . . .
C34 C 0.7699(2) 0.63735(12) 0.13377(10) 0.0176(4) Uani 1 1 d . . . . .
H34 H 0.820573 0.598858 0.160138 0.021 Uiso 1 1 calc R U . . .
C1S C -0.0053(7) 0.0343(4) 0.4744(3) 0.0569(18) Uiso 0.5 1 d . . P . .
H1SA H 0.004332 0.028671 0.430056 0.068 Uiso 0.5 1 d R U P . .
H1SB H -0.037777 0.087775 0.478667 0.068 Uiso 0.5 1 d R U P . .
C2S C 0.3586(3) 0.24962(14) 0.41007(11) 0.0275(5) Uani 1 1 d . . . . .
H2SA H 0.285001 0.281379 0.384583 0.033 Uiso 1 1 calc R U . . .
H2SB H 0.425702 0.239275 0.383989 0.033 Uiso 1 1 calc R U . . .
Cl3S Cl 0.43733(6) 0.30189(4) 0.47864(3) 0.03129(13) Uani 1 1 d . . . . .
Cl2S Cl 0.29135(7) 0.16110(3) 0.42974(3) 0.03096(13) Uani 1 1 d . . . . .
Cl1S Cl 0.14129(10) 0.02943(6) 0.51715(5) 0.0653(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 P1 2.2607(5) . ?
Pd Cl1 2.3380(5) . ?
Pd Cl2 2.3654(5) . ?
Pd Sb 2.4977(2) . ?
Fe C7 2.022(2) . ?
Fe C1 2.0232(19) . ?
Fe C2 2.032(2) . ?
Fe C8 2.038(2) . ?
Fe C6 2.0429(19) . ?
Fe C5 2.050(2) . ?
Fe C9 2.056(2) . ?
Fe C3 2.058(2) . ?
Fe C10 2.061(2) . ?
Fe C4 2.072(2) . ?
Sb C1 2.0972(19) . ?
Sb C23 2.118(2) . ?
Sb C29 2.137(2) . ?
P1 C6 1.8112(19) . ?
P1 C11 1.841(2) . ?
P1 C17 1.8541(19) . ?
C1 C2 1.434(3) . ?
C1 C5 1.435(3) . ?
C2 C3 1.426(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.439(3) . ?
C6 C10 1.441(3) . ?
C7 C8 1.422(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.537(3) . ?
C11 C16 1.540(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.537(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.538(3) . ?
C17 C22 1.539(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.530(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.533(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.391(3) . ?
C23 C28 1.392(3) . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.397(3) . ?
C29 C30 1.398(3) . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C1S Cl1S 1.570(7) . ?
C1S C1S 1.610(14) 3_556 ?
C1S Cl1S 1.803(7) 3_556 ?
C1S H1SA 0.9906 . ?
C1S H1SB 0.9904 . ?
C2S Cl2S 1.762(2) . ?
C2S Cl3S 1.771(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 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
P1 Pd Cl1 90.036(18) . . ?
P1 Pd Cl2 172.715(19) . . ?
Cl1 Pd Cl2 90.528(18) . . ?
P1 Pd Sb 100.443(13) . . ?
Cl1 Pd Sb 169.257(14) . . ?
Cl2 Pd Sb 79.380(13) . . ?
C7 Fe C1 111.97(8) . . ?
C7 Fe C2 106.63(8) . . ?
C1 Fe C2 41.42(8) . . ?
C7 Fe C8 41.01(8) . . ?
C1 Fe C8 140.98(9) . . ?
C2 Fe C8 109.43(9) . . ?
C7 Fe C6 41.46(8) . . ?
C1 Fe C6 110.60(8) . . ?
C2 Fe C6 134.66(8) . . ?
C8 Fe C6 69.20(8) . . ?
C7 Fe C5 144.86(8) . . ?
C1 Fe C5 41.24(8) . . ?
C2 Fe C5 69.02(8) . . ?
C8 Fe C5 173.96(8) . . ?
C6 Fe C5 116.22(8) . . ?
C7 Fe C9 68.75(8) . . ?
C1 Fe C9 178.33(9) . . ?
C2 Fe C9 140.08(8) . . ?
C8 Fe C9 40.51(9) . . ?
C6 Fe C9 68.86(8) . . ?
C5 Fe C9 137.40(8) . . ?
C7 Fe C3 132.09(9) . . ?
C1 Fe C3 69.02(8) . . ?
C2 Fe C3 40.80(8) . . ?
C8 Fe C3 106.69(9) . . ?
C6 Fe C3 173.35(8) . . ?
C5 Fe C3 68.17(8) . . ?
C9 Fe C3 111.72(8) . . ?
C7 Fe C10 68.96(8) . . ?
C1 Fe C10 138.35(8) . . ?
C2 Fe C10 175.43(8) . . ?
C8 Fe C10 68.19(8) . . ?
C6 Fe C10 41.12(7) . . ?
C5 Fe C10 113.77(8) . . ?
C9 Fe C10 40.25(8) . . ?
C3 Fe C10 143.15(8) . . ?
C7 Fe C4 172.01(8) . . ?
C1 Fe C4 68.61(8) . . ?
C2 Fe C4 68.23(8) . . ?
C8 Fe C4 133.69(8) . . ?
C6 Fe C4 146.40(8) . . ?
C5 Fe C4 40.29(8) . . ?
C9 Fe C4 110.90(8) . . ?
C3 Fe C4 40.11(8) . . ?
C10 Fe C4 116.29(8) . . ?
C1 Sb C23 99.33(8) . . ?
C1 Sb C29 96.43(8) . . ?
C23 Sb C29 105.29(7) . . ?
C1 Sb Pd 124.22(5) . . ?
C23 Sb Pd 110.58(5) . . ?
C29 Sb Pd 118.03(5) . . ?
C6 P1 C11 103.36(9) . . ?
C6 P1 C17 101.61(9) . . ?
C11 P1 C17 107.12(9) . . ?
C6 P1 Pd 119.66(6) . . ?
C11 P1 Pd 114.69(6) . . ?
C17 P1 Pd 109.06(6) . . ?
C2 C1 C5 107.44(17) . . ?
C2 C1 Fe 69.61(11) . . ?
C5 C1 Fe 70.39(11) . . ?
C2 C1 Sb 124.97(14) . . ?
C5 C1 Sb 127.01(15) . . ?
Fe C1 Sb 118.56(9) . . ?
C3 C2 C1 107.90(18) . . ?
C3 C2 Fe 70.59(11) . . ?
C1 C2 Fe 68.97(11) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.0 . . ?
C4 C3 C2 108.17(18) . . ?
C4 C3 Fe 70.47(12) . . ?
C2 C3 Fe 68.61(11) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 126.6 . . ?
C3 C4 C5 108.55(18) . . ?
C3 C4 Fe 69.42(12) . . ?
C5 C4 Fe 69.03(11) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 127.4 . . ?
C4 C5 C1 107.94(18) . . ?
C4 C5 Fe 70.68(12) . . ?
C1 C5 Fe 68.37(11) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.5 . . ?
C7 C6 C10 106.76(17) . . ?
C7 C6 P1 125.37(15) . . ?
C10 C6 P1 126.79(15) . . ?
C7 C6 Fe 68.50(11) . . ?
C10 C6 Fe 70.12(11) . . ?
P1 C6 Fe 135.47(10) . . ?
C8 C7 C6 108.16(18) . . ?
C8 C7 Fe 70.09(12) . . ?
C6 C7 Fe 70.04(11) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 125.5 . . ?
C9 C8 C7 108.37(18) . . ?
C9 C8 Fe 70.44(12) . . ?
C7 C8 Fe 68.89(12) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.4 . . ?
C10 C9 C8 108.35(18) . . ?
C10 C9 Fe 70.07(11) . . ?
C8 C9 Fe 69.06(12) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 108.36(18) . . ?
C9 C10 Fe 69.68(12) . . ?
C6 C10 Fe 68.76(11) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 127.3 . . ?
C12 C11 C16 109.92(16) . . ?
C12 C11 P1 114.23(14) . . ?
C16 C11 P1 110.86(13) . . ?
C12 C11 H11 107.2 . . ?
C16 C11 H11 107.2 . . ?
P1 C11 H11 107.2 . . ?
C13 C12 C11 109.89(17) . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 111.57(19) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.75(19) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.08(19) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 110.66(17) . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 110.44(16) . . ?
C18 C17 P1 112.16(13) . . ?
C22 C17 P1 112.14(13) . . ?
C18 C17 H17 107.3 . . ?
C22 C17 H17 107.3 . . ?
P1 C17 H17 107.3 . . ?
C19 C18 C17 110.82(17) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.39(18) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 110.86(18) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.39(17) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 111.64(16) . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 120.14(19) . . ?
C24 C23 Sb 119.04(15) . . ?
C28 C23 Sb 120.80(15) . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 119.7(2) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C34 C29 C30 119.61(19) . . ?
C34 C29 Sb 117.54(15) . . ?
C30 C29 Sb 122.83(15) . . ?
C31 C30 C29 119.7(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.9(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
Cl1S C1S C1S 69.1(5) . 3_556 ?
Cl1S C1S Cl1S 123.5(4) . 3_556 ?
C1S C1S Cl1S 54.4(4) 3_556 3_556 ?
Cl1S C1S H1SA 106.6 . . ?
C1S C1S H1SA 126.1 3_556 . ?
Cl1S C1S H1SA 106.1 3_556 . ?
Cl1S C1S H1SB 106.6 . . ?
C1S C1S H1SB 126.5 3_556 . ?
Cl1S C1S H1SB 106.4 3_556 . ?
H1SA C1S H1SB 106.7 . . ?
Cl2S C2S Cl3S 111.46(13) . . ?
Cl2S C2S H2SA 109.3 . . ?
Cl3S C2S H2SA 109.3 . . ?
Cl2S C2S H2SB 109.3 . . ?
Cl3S C2S H2SB 109.3 . . ?
H2SA C2S H2SB 108.0 . . ?
C1S Cl1S C1S 56.5(4) . 3_556 ?

_refine_diff_density_max         2.193
_refine_diff_density_min         -1.521
_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_ja20
_database_code_depnum_ccdc_archive 'CCDC 2320754'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H55 Cl Fe P Rh Sb, Cl, 4(C H Cl3)'
_chemical_formula_sum            'C48 H59 Cl14 Fe P Rh Sb'
_chemical_formula_weight         1443.73

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'
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/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                   11.6734(5)
_cell_length_b                   18.3247(7)
_cell_length_c                   27.4302(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.1670(10)
_cell_angle_gamma                90
_cell_volume                     5775.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9662
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.703
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.83
_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 with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            119070
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         27.498
_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             13232
_reflns_number_gt                12803
_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)+(0.0170P)²+12.0450P] 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         13232
_refine_ls_number_parameters     600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Rh Rh 0.74690(2) 0.70611(2) 0.62633(2) 0.01520(4) Uani 1 1 d . . . . .
Cl1 Cl 0.71028(4) 0.57960(3) 0.60697(2) 0.01937(10) Uani 1 1 d . . . . .
Cl2 Cl 0.87723(5) 0.22958(3) 0.70316(2) 0.02955(12) Uani 1 1 d . . . . .
Sb Sb 0.52453(2) 0.71390(2) 0.59803(2) 0.01620(4) Uani 1 1 d . . . . .
P P 0.78985(4) 0.72394(3) 0.54580(2) 0.01564(10) Uani 1 1 d . . . . .
Fe Fe 0.53679(3) 0.64636(2) 0.47212(2) 0.01677(6) Uani 1 1 d . . . . .
C1 C 0.45095(17) 0.66836(12) 0.52915(8) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.44145(18) 0.59250(12) 0.51584(8) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.467574 0.552539 0.536964 0.024 Uiso 1 1 calc R U . . .
C3 C 0.38580(18) 0.58785(13) 0.46525(8) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.368048 0.544078 0.446912 0.026 Uiso 1 1 calc R U . . .
C4 C 0.36149(19) 0.65957(13) 0.44701(8) 0.0229(4) Uani 1 1 d . . . . .
H4 H 0.325107 0.672174 0.414335 0.028 Uiso 1 1 calc R U . . .
C5 C 0.40103(18) 0.70936(13) 0.48609(8) 0.0205(4) Uani 1 1 d . . . . .
H5 H 0.395352 0.761019 0.484032 0.025 Uiso 1 1 calc R U . . .
C6 C 0.70557(17) 0.67746(12) 0.49284(8) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.69771(18) 0.59962(12) 0.48530(8) 0.0192(4) Uani 1 1 d . . . . .
H7 H 0.723867 0.563443 0.509520 0.023 Uiso 1 1 calc R U . . .
C8 C 0.64419(19) 0.58627(13) 0.43548(8) 0.0234(5) Uani 1 1 d . . . . .
H8 H 0.628800 0.539626 0.420646 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6176(2) 0.65435(14) 0.41165(8) 0.0244(5) Uani 1 1 d . . . . .
H9 H 0.580975 0.661159 0.378193 0.029 Uiso 1 1 calc R U . . .
C10 C 0.65519(19) 0.71053(13) 0.44631(8) 0.0211(4) Uani 1 1 d . . . . .
H10 H 0.648303 0.761440 0.439933 0.025 Uiso 1 1 calc R U . . .
C11 C 0.78212(19) 0.81856(12) 0.52151(8) 0.0196(4) Uani 1 1 d . . . . .
H11 H 0.783919 0.814896 0.485284 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8831(2) 0.86819(13) 0.54374(9) 0.0249(5) Uani 1 1 d . . . . .
H12A H 0.957310 0.846754 0.537811 0.030 Uiso 1 1 calc R U . . .
H12B H 0.886629 0.871951 0.579975 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8680(2) 0.94451(13) 0.52057(10) 0.0297(5) Uani 1 1 d . . . . .
H13A H 0.932063 0.976430 0.536681 0.036 Uiso 1 1 calc R U . . .
H13B H 0.872586 0.941210 0.484939 0.036 Uiso 1 1 calc R U . . .
C14 C 0.7519(2) 0.97814(13) 0.52630(10) 0.0308(5) Uani 1 1 d . . . . .
H14A H 0.743544 1.026447 0.509900 0.037 Uiso 1 1 calc R U . . .
H14B H 0.749900 0.985447 0.561900 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6509(2) 0.92920(13) 0.50352(10) 0.0298(5) Uani 1 1 d . . . . .
H15A H 0.648050 0.925887 0.467304 0.036 Uiso 1 1 calc R U . . .
H15B H 0.576727 0.950807 0.509315 0.036 Uiso 1 1 calc R U . . .
C16 C 0.66477(19) 0.85280(12) 0.52617(9) 0.0224(4) Uani 1 1 d . . . . .
H16A H 0.601143 0.821177 0.509309 0.027 Uiso 1 1 calc R U . . .
H16B H 0.658153 0.855669 0.561606 0.027 Uiso 1 1 calc R U . . .
C17 C 0.93872(18) 0.69358(12) 0.54125(8) 0.0189(4) Uani 1 1 d . . . . .
H17 H 0.993485 0.728359 0.561580 0.023 Uiso 1 1 calc R U . . .
C18 C 0.96756(19) 0.61740(13) 0.56325(9) 0.0228(4) Uani 1 1 d . . . . .
H18A H 0.952451 0.616021 0.597632 0.027 Uiso 1 1 calc R U . . .
H18B H 0.916734 0.580762 0.543613 0.027 Uiso 1 1 calc R U . . .
C19 C 1.0949(2) 0.59844(16) 0.56308(10) 0.0305(5) Uani 1 1 d . . . . .
H19A H 1.145835 0.632967 0.584677 0.037 Uiso 1 1 calc R U . . .
H19B H 1.111439 0.548623 0.576460 0.037 Uiso 1 1 calc R U . . .
C20 C 1.1213(2) 0.60233(16) 0.51074(10) 0.0335(6) Uani 1 1 d . . . . .
H20A H 1.076010 0.564393 0.490022 0.040 Uiso 1 1 calc R U . . .
H20B H 1.205022 0.592320 0.511610 0.040 Uiso 1 1 calc R U . . .
C21 C 1.0911(2) 0.67710(15) 0.48764(9) 0.0280(5) Uani 1 1 d . . . . .
H21A H 1.104685 0.676901 0.453021 0.034 Uiso 1 1 calc R U . . .
H21B H 1.142859 0.714339 0.506164 0.034 Uiso 1 1 calc R U . . .
C22 C 0.96440(19) 0.69737(13) 0.48827(8) 0.0227(4) Uani 1 1 d . . . . .
H22A H 0.912277 0.663412 0.466715 0.027 Uiso 1 1 calc R U . . .
H22B H 0.948994 0.747379 0.475077 0.027 Uiso 1 1 calc R U . . .
C23 C 0.42563(19) 0.81257(12) 0.59420(8) 0.0203(4) Uani 1 1 d . . . . .
C24 C 0.4739(2) 0.88003(13) 0.61000(9) 0.0246(5) Uani 1 1 d . . . . .
H24 H 0.555286 0.883818 0.621569 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4043(2) 0.94181(14) 0.60904(10) 0.0305(5) Uani 1 1 d . . . . .
H25 H 0.438403 0.987566 0.619383 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2853(2) 0.93664(15) 0.59301(10) 0.0327(6) Uani 1 1 d . . . . .
H26 H 0.237357 0.978526 0.593051 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2366(2) 0.87033(16) 0.57695(10) 0.0333(6) Uani 1 1 d . . . . .
H27 H 0.155176 0.867022 0.565301 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3056(2) 0.80831(14) 0.57766(9) 0.0276(5) Uani 1 1 d . . . . .
H28 H 0.270887 0.762873 0.566850 0.033 Uiso 1 1 calc R U . . .
C29 C 0.42978(18) 0.65420(12) 0.64492(8) 0.0193(4) Uani 1 1 d . . . . .
C30 C 0.35531(19) 0.68970(14) 0.67180(8) 0.0232(4) Uani 1 1 d . . . . .
H30 H 0.349536 0.741414 0.670882 0.028 Uiso 1 1 calc R U . . .
C31 C 0.2895(2) 0.64953(15) 0.69995(8) 0.0264(5) Uani 1 1 d . . . . .
H31 H 0.239580 0.673920 0.718503 0.032 Uiso 1 1 calc R U . . .
C32 C 0.2966(2) 0.57422(15) 0.70097(9) 0.0294(5) Uani 1 1 d . . . . .
H32 H 0.249681 0.546875 0.719362 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3720(2) 0.53856(14) 0.67521(9) 0.0293(5) Uani 1 1 d . . . . .
H33 H 0.377767 0.486855 0.676450 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4392(2) 0.57841(13) 0.64752(8) 0.0236(5) Uani 1 1 d . . . . .
H34 H 0.491708 0.553872 0.630329 0.028 Uiso 1 1 calc R U . . .
C35 C 0.7769(2) 0.68378(13) 0.70675(8) 0.0224(4) Uani 1 1 d . . . . .
C36 C 0.88772(19) 0.67988(12) 0.69034(8) 0.0210(4) Uani 1 1 d . . . . .
C37 C 0.91199(19) 0.74962(12) 0.67208(8) 0.0197(4) Uani 1 1 d . . . . .
C38 C 0.81445(19) 0.79682(12) 0.67512(8) 0.0209(4) Uani 1 1 d . . . . .
C39 C 0.7347(2) 0.75572(13) 0.69918(8) 0.0228(4) Uani 1 1 d . . . . .
C40 C 0.7241(2) 0.62345(15) 0.73211(9) 0.0321(6) Uani 1 1 d . . . . .
H40A H 0.754759 0.625057 0.767735 0.048 Uiso 1 1 calc R U . . .
H40B H 0.743509 0.576399 0.718672 0.048 Uiso 1 1 calc R U . . .
H40C H 0.639333 0.629390 0.726542 0.048 Uiso 1 1 calc R U . . .
C41 C 0.9654(2) 0.61476(13) 0.69733(9) 0.0277(5) Uani 1 1 d . . . . .
H41A H 1.028124 0.620969 0.678212 0.042 Uiso 1 1 calc R U . . .
H41B H 0.920227 0.571023 0.685846 0.042 Uiso 1 1 calc R U . . .
H41C H 0.998762 0.609458 0.732516 0.042 Uiso 1 1 calc R U . . .
C42 C 1.02730(19) 0.77272(14) 0.66071(9) 0.0251(5) Uani 1 1 d . . . . .
H42A H 1.079100 0.786301 0.691492 0.038 Uiso 1 1 calc R U . . .
H42B H 1.016555 0.814724 0.638246 0.038 Uiso 1 1 calc R U . . .
H42C H 1.061812 0.732277 0.644929 0.038 Uiso 1 1 calc R U . . .
C43 C 0.8101(2) 0.87806(13) 0.66824(9) 0.0282(5) Uani 1 1 d . . . . .
H43A H 0.887228 0.895935 0.664547 0.042 Uiso 1 1 calc R U . . .
H43B H 0.786630 0.901085 0.697193 0.042 Uiso 1 1 calc R U . . .
H43C H 0.753604 0.890232 0.638499 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6335(2) 0.78645(16) 0.71924(9) 0.0325(6) Uani 1 1 d . . . . .
H44A H 0.573762 0.748700 0.718666 0.049 Uiso 1 1 calc R U . . .
H44B H 0.600764 0.827854 0.698793 0.049 Uiso 1 1 calc R U . . .
H44C H 0.659638 0.802889 0.753390 0.049 Uiso 1 1 calc R U . . .
C1S C 1.0132(3) 0.38087(16) 0.66887(12) 0.0399(6) Uani 1 1 d . . . . .
H1S H 0.971993 0.332871 0.667622 0.048 Uiso 1 1 calc R U . . .
Cl1S Cl 0.94161(8) 0.43640(4) 0.62167(3) 0.05032(19) Uani 1 1 d . . . . .
Cl2S Cl 1.15626(10) 0.36606(9) 0.66049(8) 0.1217(6) Uani 1 1 d . . . . .
Cl3S Cl 1.00982(12) 0.42227(5) 0.72637(3) 0.0761(3) Uani 1 1 d . . . . .
C2S C 0.6958(2) 0.36506(13) 0.72250(9) 0.0282(5) Uani 1 1 d . . . . .
H2S H 0.768128 0.337504 0.719501 0.034 Uiso 1 1 calc R U . . .
Cl4S Cl 0.67648(7) 0.43480(4) 0.67812(3) 0.04266(17) Uani 1 1 d . . . . .
Cl5S Cl 0.71108(9) 0.40066(5) 0.78273(3) 0.0544(2) Uani 1 1 d . . . . .
Cl6S Cl 0.57641(6) 0.30401(4) 0.71154(3) 0.04210(16) Uani 1 1 d . . . . .
C3S C 0.6239(2) 1.12930(15) 0.66076(11) 0.0341(6) Uani 1 1 d . . . . .
H3S H 0.676029 1.166311 0.680222 0.041 Uiso 1 1 calc R U . . .
Cl7S Cl 0.59121(9) 1.15781(8) 0.59956(4) 0.0808(4) Uani 1 1 d . . . . .
Cl8S Cl 0.69610(8) 1.04519(4) 0.66499(3) 0.04713(18) Uani 1 1 d . . . . .
Cl9S Cl 0.49505(7) 1.12248(5) 0.68561(3) 0.05132(19) Uani 1 1 d . . . . .
C4S C 1.0176(3) 0.12851(15) 0.63003(11) 0.0369(6) Uani 1 1 d . . . . .
H4S H 0.986057 0.158536 0.655074 0.044 Uiso 1 1 calc R U . . .
Cl1A Cl 0.92254(7) 0.13473(4) 0.57292(3) 0.04628(17) Uani 1 1 d . . . . .
Cl2A Cl 1.03170(9) 0.03737(5) 0.65069(4) 0.0588(2) Uani 1 1 d . . . . .
Cl3A Cl 1.15587(9) 0.16195(7) 0.62428(3) 0.0728(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
Rh C38 2.192(2) . ?
Rh C35 2.210(2) . ?
Rh C39 2.223(2) . ?
Rh C36 2.235(2) . ?
Rh C37 2.252(2) . ?
Rh P 2.3723(6) . ?
Rh Cl1 2.3998(5) . ?
Rh Sb 2.5787(2) . ?
Sb C1 2.105(2) . ?
Sb C23 2.138(2) . ?
Sb C29 2.139(2) . ?
P C6 1.816(2) . ?
P C17 1.850(2) . ?
P C11 1.854(2) . ?
Fe C2 2.030(2) . ?
Fe C6 2.033(2) . ?
Fe C10 2.035(2) . ?
Fe C7 2.038(2) . ?
Fe C1 2.042(2) . ?
Fe C3 2.043(2) . ?
Fe C5 2.051(2) . ?
Fe C9 2.053(2) . ?
Fe C4 2.055(2) . ?
Fe C8 2.059(2) . ?
C1 C5 1.434(3) . ?
C1 C2 1.437(3) . ?
C2 C3 1.427(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 C10 1.441(3) . ?
C6 C7 1.442(3) . ?
C7 C8 1.420(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.528(3) . ?
C11 C16 1.532(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.533(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.522(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.534(3) . ?
C17 C22 1.536(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.528(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.522(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.395(3) . ?
C23 C28 1.397(3) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.394(3) . ?
C29 C30 1.396(3) . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.410(3) . ?
C35 C36 1.444(3) . ?
C35 C40 1.496(3) . ?
C36 C37 1.419(3) . ?
C36 C41 1.490(3) . ?
C37 C38 1.444(3) . ?
C37 C42 1.495(3) . ?
C38 C39 1.444(3) . ?
C38 C43 1.500(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 . ?
C1S Cl1S 1.740(3) . ?
C1S Cl2S 1.747(3) . ?
C1S Cl3S 1.757(3) . ?
C1S H1S 1.0000 . ?
C2S Cl4S 1.752(2) . ?
C2S Cl5S 1.756(3) . ?
C2S Cl6S 1.771(3) . ?
C2S H2S 1.0000 . ?
C3S Cl7S 1.735(3) . ?
C3S Cl8S 1.750(3) . ?
C3S Cl9S 1.763(3) . ?
C3S H3S 1.0000 . ?
C4S Cl1A 1.757(3) . ?
C4S Cl3A 1.759(3) . ?
C4S Cl2A 1.762(3) . ?
C4S H4S 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
C38 Rh C35 63.53(8) . . ?
C38 Rh C39 38.19(8) . . ?
C35 Rh C39 37.09(9) . . ?
C38 Rh C36 63.13(8) . . ?
C35 Rh C36 37.91(8) . . ?
C39 Rh C36 62.41(8) . . ?
C38 Rh C37 37.90(8) . . ?
C35 Rh C37 62.61(8) . . ?
C39 Rh C37 62.52(8) . . ?
C36 Rh C37 36.88(8) . . ?
C38 Rh P 110.60(6) . . ?
C35 Rh P 158.83(6) . . ?
C39 Rh P 146.97(7) . . ?
C36 Rh P 120.92(6) . . ?
C37 Rh P 99.75(6) . . ?
C38 Rh Cl1 153.98(6) . . ?
C35 Rh Cl1 91.87(6) . . ?
C39 Rh Cl1 123.84(6) . . ?
C36 Rh Cl1 92.50(6) . . ?
C37 Rh Cl1 124.53(6) . . ?
P Rh Cl1 89.177(18) . . ?
C38 Rh Sb 112.11(6) . . ?
C35 Rh Sb 106.54(6) . . ?
C39 Rh Sb 91.55(6) . . ?
C36 Rh Sb 144.09(6) . . ?
C37 Rh Sb 149.90(6) . . ?
P Rh Sb 94.536(14) . . ?
Cl1 Rh Sb 81.737(14) . . ?
C1 Sb C23 99.20(8) . . ?
C1 Sb C29 99.48(8) . . ?
C23 Sb C29 97.47(9) . . ?
C1 Sb Rh 118.54(6) . . ?
C23 Sb Rh 124.59(6) . . ?
C29 Sb Rh 112.99(6) . . ?
C6 P C17 100.81(10) . . ?
C6 P C11 99.55(10) . . ?
C17 P C11 104.11(10) . . ?
C6 P Rh 120.43(7) . . ?
C17 P Rh 112.14(7) . . ?
C11 P Rh 117.29(7) . . ?
C2 Fe C6 125.18(9) . . ?
C2 Fe C10 164.44(9) . . ?
C6 Fe C10 41.50(8) . . ?
C2 Fe C7 105.97(9) . . ?
C6 Fe C7 41.49(8) . . ?
C10 Fe C7 69.09(9) . . ?
C2 Fe C1 41.31(8) . . ?
C6 Fe C1 108.23(8) . . ?
C10 Fe C1 127.45(9) . . ?
C7 Fe C1 120.58(9) . . ?
C2 Fe C3 41.02(9) . . ?
C6 Fe C3 161.88(9) . . ?
C10 Fe C3 154.05(9) . . ?
C7 Fe C3 123.29(9) . . ?
C1 Fe C3 69.03(8) . . ?
C2 Fe C5 68.96(9) . . ?
C6 Fe C5 122.19(9) . . ?
C10 Fe C5 109.55(9) . . ?
C7 Fe C5 157.22(9) . . ?
C1 Fe C5 41.02(8) . . ?
C3 Fe C5 68.29(9) . . ?
C2 Fe C9 152.86(9) . . ?
C6 Fe C9 69.20(9) . . ?
C10 Fe C9 40.57(9) . . ?
C7 Fe C9 68.44(9) . . ?
C1 Fe C9 164.32(10) . . ?
C3 Fe C9 118.36(9) . . ?
C5 Fe C9 126.26(10) . . ?
C2 Fe C4 68.78(9) . . ?
C6 Fe C4 156.80(9) . . ?
C10 Fe C4 120.85(9) . . ?
C7 Fe C4 160.24(9) . . ?
C1 Fe C4 68.85(8) . . ?
C3 Fe C4 40.46(9) . . ?
C5 Fe C4 40.51(9) . . ?
C9 Fe C4 107.06(9) . . ?
C2 Fe C8 118.22(9) . . ?
C6 Fe C8 69.08(9) . . ?
C10 Fe C8 68.27(9) . . ?
C7 Fe C8 40.55(9) . . ?
C1 Fe C8 154.58(9) . . ?
C3 Fe C8 105.31(9) . . ?
C5 Fe C8 161.72(9) . . ?
C9 Fe C8 40.32(10) . . ?
C4 Fe C8 123.74(9) . . ?
C5 C1 C2 107.20(18) . . ?
C5 C1 Fe 69.83(12) . . ?
C2 C1 Fe 68.93(12) . . ?
C5 C1 Sb 125.02(16) . . ?
C2 C1 Sb 127.78(16) . . ?
Fe C1 Sb 126.04(10) . . ?
C3 C2 C1 107.8(2) . . ?
C3 C2 Fe 69.97(12) . . ?
C1 C2 Fe 69.76(12) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 125.8 . . ?
C4 C3 C2 108.4(2) . . ?
C4 C3 Fe 70.22(13) . . ?
C2 C3 Fe 69.01(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.6 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe 69.33(13) . . ?
C5 C4 Fe 69.59(12) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.7 . . ?
C4 C5 C1 108.4(2) . . ?
C4 C5 Fe 69.91(13) . . ?
C1 C5 Fe 69.14(12) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 126.7 . . ?
C10 C6 C7 106.45(18) . . ?
C10 C6 P 126.15(16) . . ?
C7 C6 P 126.18(16) . . ?
C10 C6 Fe 69.30(12) . . ?
C7 C6 Fe 69.43(12) . . ?
P C6 Fe 135.75(11) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 Fe 70.52(13) . . ?
C6 C7 Fe 69.08(12) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 126.1 . . ?
C9 C8 C7 108.4(2) . . ?
C9 C8 Fe 69.62(13) . . ?
C7 C8 Fe 68.93(12) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 127.2 . . ?
C8 C9 C10 108.3(2) . . ?
C8 C9 Fe 70.06(13) . . ?
C10 C9 Fe 69.01(12) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 108.6(2) . . ?
C9 C10 Fe 70.42(12) . . ?
C6 C10 Fe 69.20(12) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
Fe C10 H10 126.2 . . ?
C12 C11 C16 111.18(19) . . ?
C12 C11 P 115.34(16) . . ?
C16 C11 P 109.91(14) . . ?
C12 C11 H11 106.6 . . ?
C16 C11 H11 106.6 . . ?
P C11 H11 106.6 . . ?
C11 C12 C13 110.68(19) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.5(2) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.0(2) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 110.7(2) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C11 111.92(19) . . ?
C15 C16 H16A 109.2 . . ?
C11 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C11 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C22 110.32(18) . . ?
C18 C17 P 112.99(15) . . ?
C22 C17 P 113.12(15) . . ?
C18 C17 H17 106.6 . . ?
C22 C17 H17 106.6 . . ?
P C17 H17 106.6 . . ?
C19 C18 C17 110.60(19) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 110.6(2) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 111.3(2) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.5(2) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 110.52(19) . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C28 118.5(2) . . ?
C24 C23 Sb 123.32(16) . . ?
C28 C23 Sb 118.08(17) . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C34 C29 C30 119.2(2) . . ?
C34 C29 Sb 119.72(16) . . ?
C30 C29 Sb 121.03(17) . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.3(2) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C39 C35 C36 108.0(2) . . ?
C39 C35 C40 126.7(2) . . ?
C36 C35 C40 125.0(2) . . ?
C39 C35 Rh 71.94(13) . . ?
C36 C35 Rh 72.00(12) . . ?
C40 C35 Rh 126.53(16) . . ?
C37 C36 C35 108.1(2) . . ?
C37 C36 C41 127.7(2) . . ?
C35 C36 C41 123.9(2) . . ?
C37 C36 Rh 72.19(12) . . ?
C35 C36 Rh 70.09(12) . . ?
C41 C36 Rh 128.28(16) . . ?
C36 C37 C38 108.07(19) . . ?
C36 C37 C42 124.9(2) . . ?
C38 C37 C42 126.2(2) . . ?
C36 C37 Rh 70.93(12) . . ?
C38 C37 Rh 68.79(12) . . ?
C42 C37 Rh 134.21(15) . . ?
C37 C38 C39 107.0(2) . . ?
C37 C38 C43 126.6(2) . . ?
C39 C38 C43 124.4(2) . . ?
C37 C38 Rh 73.31(12) . . ?
C39 C38 Rh 72.07(12) . . ?
C43 C38 Rh 132.47(16) . . ?
C35 C39 C38 108.5(2) . . ?
C35 C39 C44 125.1(2) . . ?
C38 C39 C44 125.8(2) . . ?
C35 C39 Rh 70.96(12) . . ?
C38 C39 Rh 69.74(12) . . ?
C44 C39 Rh 131.58(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 . . ?
Cl1S C1S Cl2S 109.72(18) . . ?
Cl1S C1S Cl3S 109.36(16) . . ?
Cl2S C1S Cl3S 111.02(18) . . ?
Cl1S C1S H1S 108.9 . . ?
Cl2S C1S H1S 108.9 . . ?
Cl3S C1S H1S 108.9 . . ?
Cl4S C2S Cl5S 111.23(14) . . ?
Cl4S C2S Cl6S 110.01(14) . . ?
Cl5S C2S Cl6S 109.94(14) . . ?
Cl4S C2S H2S 108.5 . . ?
Cl5S C2S H2S 108.5 . . ?
Cl6S C2S H2S 108.5 . . ?
Cl7S C3S Cl8S 110.52(17) . . ?
Cl7S C3S Cl9S 109.77(15) . . ?
Cl8S C3S Cl9S 110.22(15) . . ?
Cl7S C3S H3S 108.8 . . ?
Cl8S C3S H3S 108.8 . . ?
Cl9S C3S H3S 108.8 . . ?
Cl1A C4S Cl3A 110.04(15) . . ?
Cl1A C4S Cl2A 110.89(16) . . ?
Cl3A C4S Cl2A 108.92(17) . . ?
Cl1A C4S H4S 109.0 . . ?
Cl3A C4S H4S 109.0 . . ?
Cl2A C4S H4S 109.0 . . ?

_refine_diff_density_max         1.358
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_ja112
_database_code_depnum_ccdc_archive 'CCDC 2320750'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 Cl4 Fe O3 P Sb'
_chemical_formula_sum            'C40 H40 Cl4 Fe O3 P Sb'
_chemical_formula_weight         919.09

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'
P P 0.1023 0.0942 '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                   15.7678(4)
_cell_length_b                   12.6028(3)
_cell_length_c                   36.9898(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.1320(10)
_cell_angle_gamma                90
_cell_volume                     7350.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.504
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_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            94459
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16861
_reflns_number_gt                15190
_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)+(0.0227P)²+11.5758P] 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         16861
_refine_ls_number_parameters     947
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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 0.42630(2) -0.18058(3) 0.37332(2) 0.01574(8) Uani 1 1 d . . . . .
Sb1 Sb 0.43859(2) -0.04301(2) 0.28312(2) 0.01240(4) Uani 1 1 d . . . . .
O1 O 0.45249(11) 0.10057(14) 0.25613(5) 0.0163(4) Uani 1 1 d . . . . .
O2 O 0.53404(11) 0.02837(13) 0.31323(5) 0.0157(4) Uani 1 1 d . . . . .
Cl1 Cl 0.63965(4) 0.15449(5) 0.36435(2) 0.02252(14) Uani 1 1 d . . . . .
Cl2 Cl 0.65475(4) 0.39434(5) 0.34246(2) 0.02289(14) Uani 1 1 d . . . . .
Cl3 Cl 0.56936(5) 0.47502(5) 0.27138(2) 0.02595(14) Uani 1 1 d . . . . .
Cl4 Cl 0.46432(4) 0.31438(5) 0.22338(2) 0.02160(13) Uani 1 1 d . . . . .
P1 P 0.34477(4) 0.06644(5) 0.36256(2) 0.01432(13) Uani 1 1 d . . . . .
O3 O 0.36553(11) 0.05791(14) 0.32260(4) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.43428(15) -0.1740(2) 0.31874(7) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.36397(16) -0.2388(2) 0.32945(7) 0.0166(5) Uani 1 1 d . . . . .
H2 H 0.306188 -0.226912 0.323364 0.020 Uiso 1 1 calc R U . . .
C3 C 0.39567(18) -0.3241(2) 0.35075(7) 0.0211(6) Uani 1 1 d . . . . .
H3 H 0.362706 -0.378629 0.361545 0.025 Uiso 1 1 calc R U . . .
C4 C 0.48533(18) -0.3135(2) 0.35307(7) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.522742 -0.359770 0.365647 0.027 Uiso 1 1 calc R U . . .
C5 C 0.50901(16) -0.2219(2) 0.33334(7) 0.0183(5) Uani 1 1 d . . . . .
H5 H 0.565277 -0.196516 0.330307 0.022 Uiso 1 1 calc R U . . .
C6 C 0.38672(16) -0.0372(2) 0.39066(7) 0.0169(5) Uani 1 1 d . . . . .
C7 C 0.34287(18) -0.1197(2) 0.40993(7) 0.0214(6) Uani 1 1 d . . . . .
H7 H 0.283227 -0.130282 0.410364 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4038(2) -0.1823(2) 0.42805(7) 0.0272(6) Uani 1 1 d . . . . .
H8 H 0.391862 -0.242665 0.442557 0.033 Uiso 1 1 calc R U . . .
C9 C 0.48561(19) -0.1406(2) 0.42114(7) 0.0243(6) Uani 1 1 d . . . . .
H9 H 0.537652 -0.167624 0.430279 0.029 Uiso 1 1 calc R U . . .
C10 C 0.47595(17) -0.0511(2) 0.39807(7) 0.0196(5) Uani 1 1 d . . . . .
H10 H 0.520548 -0.007915 0.389076 0.023 Uiso 1 1 calc R U . . .
C11 C 0.39235(16) 0.1830(2) 0.38280(7) 0.0157(5) Uani 1 1 d . . . . .
H11 H 0.453689 0.165200 0.386065 0.019 Uiso 1 1 calc R U . . .
C12 C 0.39092(16) 0.2850(2) 0.36010(7) 0.0182(5) Uani 1 1 d . . . . .
H12A H 0.416813 0.271506 0.336182 0.022 Uiso 1 1 calc R U . . .
H12B H 0.331593 0.308213 0.356226 0.022 Uiso 1 1 calc R U . . .
C13 C 0.44050(17) 0.3721(2) 0.37986(8) 0.0229(6) Uani 1 1 d . . . . .
H13A H 0.500833 0.351135 0.381871 0.027 Uiso 1 1 calc R U . . .
H13B H 0.437566 0.438813 0.365771 0.027 Uiso 1 1 calc R U . . .
C14 C 0.40443(19) 0.3906(2) 0.41743(8) 0.0276(6) Uani 1 1 d . . . . .
H14A H 0.437195 0.447212 0.429695 0.033 Uiso 1 1 calc R U . . .
H14B H 0.344822 0.414596 0.415366 0.033 Uiso 1 1 calc R U . . .
C15 C 0.40820(19) 0.2897(2) 0.43983(8) 0.0272(6) Uani 1 1 d . . . . .
H15A H 0.384398 0.303293 0.464136 0.033 Uiso 1 1 calc R U . . .
H15B H 0.467969 0.267222 0.442794 0.033 Uiso 1 1 calc R U . . .
C16 C 0.35771(18) 0.2015(2) 0.42122(7) 0.0213(6) Uani 1 1 d . . . . .
H16A H 0.297101 0.221719 0.419891 0.026 Uiso 1 1 calc R U . . .
H16B H 0.362256 0.135232 0.435450 0.026 Uiso 1 1 calc R U . . .
C17 C 0.23005(16) 0.0664(2) 0.36816(7) 0.0189(5) Uani 1 1 d . . . . .
H17 H 0.217117 0.062070 0.394570 0.023 Uiso 1 1 calc R U . . .
C18 C 0.18945(17) 0.1678(2) 0.35302(9) 0.0284(6) Uani 1 1 d . . . . .
H18A H 0.204584 0.175462 0.327191 0.034 Uiso 1 1 calc R U . . .
H18B H 0.212099 0.230139 0.366162 0.034 Uiso 1 1 calc R U . . .
C19 C 0.09245(18) 0.1650(3) 0.35678(10) 0.0368(8) Uani 1 1 d . . . . .
H19A H 0.077200 0.166811 0.382722 0.044 Uiso 1 1 calc R U . . .
H19B H 0.067829 0.228653 0.345096 0.044 Uiso 1 1 calc R U . . .
C20 C 0.05503(19) 0.0656(3) 0.33947(10) 0.0374(8) Uani 1 1 d . . . . .
H20A H -0.006857 0.063605 0.343881 0.045 Uiso 1 1 calc R U . . .
H20B H 0.064156 0.068073 0.313012 0.045 Uiso 1 1 calc R U . . .
C21 C 0.09545(17) -0.0336(2) 0.35471(8) 0.0267(6) Uani 1 1 d . . . . .
H21A H 0.071311 -0.096665 0.342516 0.032 Uiso 1 1 calc R U . . .
H21B H 0.082545 -0.038935 0.380824 0.032 Uiso 1 1 calc R U . . .
C22 C 0.19168(17) -0.0318(2) 0.34936(8) 0.0248(6) Uani 1 1 d . . . . .
H22A H 0.204834 -0.029736 0.323216 0.030 Uiso 1 1 calc R U . . .
H22B H 0.216954 -0.097084 0.359645 0.030 Uiso 1 1 calc R U . . .
C23 C 0.52926(16) -0.1176(2) 0.24838(7) 0.0171(5) Uani 1 1 d . . . . .
C24 C 0.52446(17) -0.2252(2) 0.23991(8) 0.0228(6) Uani 1 1 d . . . . .
H24 H 0.477654 -0.265855 0.248201 0.027 Uiso 1 1 calc R U . . .
C25 C 0.58733(18) -0.2736(2) 0.21949(8) 0.0266(6) Uani 1 1 d . . . . .
H25 H 0.582733 -0.346664 0.213422 0.032 Uiso 1 1 calc R U . . .
C26 C 0.65653(18) -0.2156(2) 0.20800(8) 0.0274(6) Uani 1 1 d . . . . .
H26 H 0.699349 -0.248667 0.193912 0.033 Uiso 1 1 calc R U . . .
C27 C 0.66359(18) -0.1090(2) 0.21702(8) 0.0262(6) Uani 1 1 d . . . . .
H27 H 0.711729 -0.069347 0.209565 0.031 Uiso 1 1 calc R U . . .
C28 C 0.59993(17) -0.0606(2) 0.23698(7) 0.0224(6) Uani 1 1 d . . . . .
H28 H 0.604680 0.012528 0.242952 0.027 Uiso 1 1 calc R U . . .
C29 C 0.31936(15) -0.0553(2) 0.25614(7) 0.0150(5) Uani 1 1 d . . . . .
C30 C 0.27072(16) 0.0346(2) 0.24998(7) 0.0182(5) Uani 1 1 d . . . . .
H30 H 0.289394 0.101368 0.258914 0.022 Uiso 1 1 calc R U . . .
C31 C 0.19518(16) 0.0281(2) 0.23092(7) 0.0187(5) Uani 1 1 d . . . . .
H31 H 0.162051 0.089987 0.227020 0.022 Uiso 1 1 calc R U . . .
C32 C 0.16806(16) -0.0684(2) 0.21761(7) 0.0200(5) Uani 1 1 d . . . . .
H32 H 0.116809 -0.072549 0.204138 0.024 Uiso 1 1 calc R U . . .
C33 C 0.21526(16) -0.1588(2) 0.22384(7) 0.0206(5) Uani 1 1 d . . . . .
H33 H 0.195906 -0.225282 0.214923 0.025 Uiso 1 1 calc R U . . .
C34 C 0.29092(16) -0.1532(2) 0.24308(7) 0.0180(5) Uani 1 1 d . . . . .
H34 H 0.323200 -0.215636 0.247341 0.022 Uiso 1 1 calc R U . . .
C35 C 0.50153(15) 0.1691(2) 0.27380(7) 0.0145(5) Uani 1 1 d . . . . .
C36 C 0.54399(15) 0.1304(2) 0.30493(7) 0.0147(5) Uani 1 1 d . . . . .
C37 C 0.59181(15) 0.2007(2) 0.32535(7) 0.0161(5) Uani 1 1 d . . . . .
C38 C 0.59908(16) 0.3073(2) 0.31535(7) 0.0169(5) Uani 1 1 d . . . . .
C39 C 0.56032(16) 0.3435(2) 0.28406(7) 0.0176(5) Uani 1 1 d . . . . .
C40 C 0.51169(16) 0.2737(2) 0.26320(7) 0.0164(5) Uani 1 1 d . . . . .
Fe11 Fe 0.78824(2) 0.77838(3) 0.33756(2) 0.01592(8) Uani 1 1 d . . . . .
Sb11 Sb 0.82153(2) 0.83539(2) 0.43609(2) 0.01583(4) Uani 1 1 d . . . . .
O11 O 0.83351(11) 0.75546(15) 0.48492(5) 0.0207(4) Uani 1 1 d . . . . .
O12 O 0.72248(11) 0.72577(14) 0.43261(5) 0.0195(4) Uani 1 1 d . . . . .
Cl11 Cl 0.59148(5) 0.55738(7) 0.42827(2) 0.03718(19) Uani 1 1 d . . . . .
Cl12 Cl 0.60010(6) 0.39498(6) 0.49213(2) 0.03781(19) Uani 1 1 d . . . . .
Cl13 Cl 0.74240(5) 0.41920(6) 0.55091(2) 0.03501(17) Uani 1 1 d . . . . .
Cl14 Cl 0.85757(5) 0.62480(7) 0.55053(2) 0.03559(18) Uani 1 1 d . . . . .
P11 P 0.90057(4) 0.61327(6) 0.38829(2) 0.01958(14) Uani 1 1 d . . . . .
O13 O 0.89615(12) 0.70129(15) 0.41627(5) 0.0241(4) Uani 1 1 d . . . . .
C101 C 0.80091(16) 0.8763(2) 0.38126(7) 0.0162(5) Uani 1 1 d . . . . .
C102 C 0.86436(17) 0.8988(2) 0.35476(7) 0.0191(5) Uani 1 1 d . . . . .
H102 H 0.923932 0.894829 0.358413 0.023 Uiso 1 1 calc R U . . .
C103 C 0.82320(18) 0.9280(2) 0.32211(7) 0.0227(6) Uani 1 1 d . . . . .
H103 H 0.850555 0.946864 0.300172 0.027 Uiso 1 1 calc R U . . .
C104 C 0.73461(18) 0.9243(2) 0.32772(7) 0.0223(6) Uani 1 1 d . . . . .
H104 H 0.692093 0.940140 0.310294 0.027 Uiso 1 1 calc R U . . .
C105 C 0.72053(16) 0.8928(2) 0.36409(7) 0.0194(5) Uani 1 1 d . . . . .
H105 H 0.666695 0.884082 0.375183 0.023 Uiso 1 1 calc R U . . .
C106 C 0.83314(17) 0.6323(2) 0.35020(7) 0.0186(5) Uani 1 1 d . . . . .
C107 C 0.85852(18) 0.6613(2) 0.31415(7) 0.0228(6) Uani 1 1 d . . . . .
H107 H 0.915212 0.667474 0.305780 0.027 Uiso 1 1 calc R U . . .
C108 C 0.78423(19) 0.6790(2) 0.29331(8) 0.0246(6) Uani 1 1 d . . . . .
H108 H 0.782613 0.699501 0.268609 0.029 Uiso 1 1 calc R U . . .
C109 C 0.71300(18) 0.6608(2) 0.31562(8) 0.0233(6) Uani 1 1 d . . . . .
H109 H 0.655366 0.666361 0.308329 0.028 Uiso 1 1 calc R U . . .
C110 C 0.74188(17) 0.6328(2) 0.35069(7) 0.0200(5) Uani 1 1 d . . . . .
H110 H 0.707106 0.617155 0.370944 0.024 Uiso 1 1 calc R U . . .
C111 C 0.86779(17) 0.4927(2) 0.41074(7) 0.0224(6) Uani 1 1 d . . . . .
H111 H 0.810084 0.508215 0.420578 0.027 Uiso 1 1 calc R U . . .
C112 C 0.9239(2) 0.4711(3) 0.44402(9) 0.0350(8) Uani 1 1 d . . . . .
H11A H 0.982552 0.455803 0.436133 0.042 Uiso 1 1 calc R U . . .
H11B H 0.925271 0.534954 0.459615 0.042 Uiso 1 1 calc R U . . .
C113 C 0.8896(3) 0.3771(3) 0.46555(9) 0.0430(9) Uani 1 1 d . . . . .
H11C H 0.929811 0.359916 0.485297 0.052 Uiso 1 1 calc R U . . .
H11D H 0.834884 0.397239 0.476688 0.052 Uiso 1 1 calc R U . . .
C114 C 0.8766(2) 0.2799(3) 0.44243(9) 0.0381(8) Uani 1 1 d . . . . .
H11E H 0.850329 0.223184 0.457132 0.046 Uiso 1 1 calc R U . . .
H11F H 0.932274 0.253903 0.433855 0.046 Uiso 1 1 calc R U . . .
C115 C 0.8201(2) 0.3041(3) 0.41002(9) 0.0368(8) Uani 1 1 d . . . . .
H11G H 0.814451 0.239717 0.394864 0.044 Uiso 1 1 calc R U . . .
H11H H 0.762825 0.324289 0.418529 0.044 Uiso 1 1 calc R U . . .
C116 C 0.8571(2) 0.3938(2) 0.38757(8) 0.0283(6) Uani 1 1 d . . . . .
H11I H 0.818908 0.409469 0.366961 0.034 Uiso 1 1 calc R U . . .
H11J H 0.912782 0.371984 0.377758 0.034 Uiso 1 1 calc R U . . .
C117 C 1.0061(3) 0.6128(4) 0.36688(15) 0.0187(11) Uani 0.703(6) 1 d . U P A 1
H117 H 1.003551 0.665005 0.346537 0.022 Uiso 0.703(6) 1 calc R U P A 1
C118 C 1.02961(18) 0.5062(2) 0.35029(8) 0.0266(6) Uani 0.703(6) 1 d . U P A 1
H11K H 1.033958 0.452174 0.369620 0.032 Uiso 0.703(6) 1 calc R U P A 1
H11L H 0.984406 0.483745 0.333322 0.032 Uiso 0.703(6) 1 calc R U P A 1
C119 C 1.1127(3) 0.5130(4) 0.33040(15) 0.0280(11) Uani 0.703(6) 1 d . U P A 1
H11M H 1.106440 0.561372 0.309487 0.034 Uiso 0.703(6) 1 calc R U P A 1
H11N H 1.127849 0.441862 0.321030 0.034 Uiso 0.703(6) 1 calc R U P A 1
C120 C 1.1837(3) 0.5530(4) 0.35471(12) 0.0278(11) Uani 0.703(6) 1 d . U P A 1
H12C H 1.236244 0.561365 0.340399 0.033 Uiso 0.703(6) 1 calc R U P A 1
H12D H 1.194791 0.500524 0.374067 0.033 Uiso 0.703(6) 1 calc R U P A 1
C121 C 1.1593(3) 0.6599(5) 0.37163(15) 0.0230(11) Uani 0.703(6) 1 d . U P A 1
H12E H 1.205235 0.683610 0.388029 0.028 Uiso 0.703(6) 1 calc R U P A 1
H12F H 1.152874 0.713639 0.352306 0.028 Uiso 0.703(6) 1 calc R U P A 1
C122 C 1.0768(2) 0.6514(3) 0.39272(11) 0.0219(10) Uani 0.703(6) 1 d . U P A 1
H12G H 1.061605 0.721495 0.402914 0.026 Uiso 0.703(6) 1 calc R U P A 1
H12H H 1.083649 0.600666 0.412947 0.026 Uiso 0.703(6) 1 calc R U P A 1
C17D C 1.0091(9) 0.5924(11) 0.3796(4) 0.020(3) Uani 0.297(6) 1 d . U P A 2
H17D H 1.035324 0.567715 0.402757 0.024 Uiso 0.297(6) 1 calc R U P A 2
C18D C 1.02961(18) 0.5062(2) 0.35029(8) 0.0266(6) Uani 0.297(6) 1 d . U P A 2
H18C H 1.003782 0.526878 0.326902 0.032 Uiso 0.297(6) 1 calc R U P A 2
H18D H 1.005175 0.437206 0.357658 0.032 Uiso 0.297(6) 1 calc R U P A 2
C19D C 1.1296(9) 0.4950(12) 0.3458(4) 0.039(3) Uani 0.297(6) 1 d . U P A 2
H19C H 1.155456 0.468945 0.368493 0.047 Uiso 0.297(6) 1 calc R U P A 2
H19D H 1.142892 0.444043 0.326204 0.047 Uiso 0.297(6) 1 calc R U P A 2
C20D C 1.1644(7) 0.6061(9) 0.3363(3) 0.034(3) Uani 0.297(6) 1 d . U P A 2
H20C H 1.226783 0.601133 0.333726 0.041 Uiso 0.297(6) 1 calc R U P A 2
H20D H 1.140916 0.627853 0.312609 0.041 Uiso 0.297(6) 1 calc R U P A 2
C21D C 1.1459(9) 0.6847(12) 0.3616(4) 0.029(3) Uani 0.297(6) 1 d . U P A 2
H21C H 1.167809 0.753227 0.352475 0.035 Uiso 0.297(6) 1 calc R U P A 2
H21D H 1.176762 0.668285 0.384284 0.035 Uiso 0.297(6) 1 calc R U P A 2
C22D C 1.0486(5) 0.6984(7) 0.3708(2) 0.019(2) Uani 0.297(6) 1 d . U P A 2
H22C H 1.042215 0.746920 0.391626 0.023 Uiso 0.297(6) 1 calc R U P A 2
H22D H 1.018902 0.730342 0.349807 0.023 Uiso 0.297(6) 1 calc R U P A 2
C123 C 0.73477(16) 0.9498(2) 0.45814(7) 0.0190(5) Uani 1 1 d . . . . .
C124 C 0.72413(18) 1.0473(2) 0.44157(7) 0.0239(6) Uani 1 1 d . . . . .
H124 H 0.757507 1.064731 0.421059 0.029 Uiso 1 1 calc R U . . .
C125 C 0.6651(2) 1.1204(2) 0.45450(8) 0.0285(6) Uani 1 1 d . . . . .
H125 H 0.659921 1.188148 0.443428 0.034 Uiso 1 1 calc R U . . .
C126 C 0.6144(2) 1.0940(2) 0.48344(8) 0.0285(6) Uani 1 1 d . . . . .
H126 H 0.573113 1.142694 0.492002 0.034 Uiso 1 1 calc R U . . .
C127 C 0.62382(19) 0.9962(2) 0.49996(8) 0.0278(6) Uani 1 1 d . . . . .
H127 H 0.588597 0.977727 0.519786 0.033 Uiso 1 1 calc R U . . .
C128 C 0.68414(18) 0.9255(2) 0.48780(7) 0.0243(6) Uani 1 1 d . . . . .
H128 H 0.691199 0.859431 0.499790 0.029 Uiso 1 1 calc R U . . .
C129 C 0.94421(17) 0.9011(2) 0.44722(7) 0.0216(6) Uani 1 1 d . . . . .
C130 C 1.01022(18) 0.8375(3) 0.45921(8) 0.0287(7) Uani 1 1 d . . . . .
H130 H 1.001391 0.763448 0.462114 0.034 Uiso 1 1 calc R U . . .
C131 C 1.0891(2) 0.8808(3) 0.46703(8) 0.0359(8) Uani 1 1 d . . . . .
H131 H 1.134242 0.836223 0.474655 0.043 Uiso 1 1 calc R U . . .
C132 C 1.1018(2) 0.9889(3) 0.46371(8) 0.0372(8) Uani 1 1 d . . . . .
H132 H 1.155566 1.018826 0.469298 0.045 Uiso 1 1 calc R U . . .
C133 C 1.0363(2) 1.0528(3) 0.45227(9) 0.0356(8) Uani 1 1 d . . . . .
H133 H 1.044515 1.127259 0.450290 0.043 Uiso 1 1 calc R U . . .
C134 C 0.95788(19) 1.0083(2) 0.44359(8) 0.0290(6) Uani 1 1 d . . . . .
H134 H 0.913376 1.052606 0.435073 0.035 Uiso 1 1 calc R U . . .
C135 C 0.78156(16) 0.6727(2) 0.48777(7) 0.0193(5) Uani 1 1 d . . . . .
C136 C 0.72139(16) 0.6574(2) 0.46015(7) 0.0179(5) Uani 1 1 d . . . . .
C137 C 0.66547(17) 0.5729(2) 0.46225(7) 0.0218(6) Uani 1 1 d . . . . .
C138 C 0.66975(18) 0.5008(2) 0.49091(8) 0.0242(6) Uani 1 1 d . . . . .
C139 C 0.73039(18) 0.5141(2) 0.51747(8) 0.0237(6) Uani 1 1 d . . . . .
C140 C 0.78498(17) 0.6015(2) 0.51639(7) 0.0226(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 2.017(3) . ?
Fe1 C1 2.025(2) . ?
Fe1 C10 2.027(3) . ?
Fe1 C2 2.033(2) . ?
Fe1 C7 2.040(3) . ?
Fe1 C5 2.042(3) . ?
Fe1 C3 2.050(3) . ?
Fe1 C8 2.056(3) . ?
Fe1 C4 2.059(3) . ?
Fe1 C9 2.061(3) . ?
Sb1 O2 2.0754(16) . ?
Sb1 O1 2.0784(17) . ?
Sb1 C1 2.114(2) . ?
Sb1 C29 2.132(2) . ?
Sb1 C23 2.141(3) . ?
Sb1 O3 2.2552(17) . ?
O1 C35 1.330(3) . ?
O2 C36 1.331(3) . ?
Cl1 C37 1.728(3) . ?
Cl2 C38 1.725(2) . ?
Cl3 C39 1.728(3) . ?
Cl4 C40 1.728(3) . ?
P1 O3 1.5185(18) . ?
P1 C6 1.795(3) . ?
P1 C11 1.811(3) . ?
P1 C17 1.821(3) . ?
C1 C5 1.429(3) . ?
C1 C2 1.434(3) . ?
C2 C3 1.423(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.439(4) . ?
C6 C10 1.443(4) . ?
C7 C8 1.411(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.536(3) . ?
C11 C16 1.542(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.532(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.519(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.530(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(4) . ?
C17 C22 1.542(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.536(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.511(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.392(4) . ?
C23 C24 1.394(4) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 C34 1.398(3) . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.384(4) . ?
C35 C36 1.417(3) . ?
C36 C37 1.387(3) . ?
C37 C38 1.398(4) . ?
C38 C39 1.385(4) . ?
C39 C40 1.398(4) . ?
Fe11 C106 2.027(3) . ?
Fe11 C110 2.034(3) . ?
Fe11 C102 2.036(3) . ?
Fe11 C107 2.040(3) . ?
Fe11 C101 2.043(2) . ?
Fe11 C105 2.046(3) . ?
Fe11 C103 2.047(3) . ?
Fe11 C104 2.057(3) . ?
Fe11 C108 2.062(3) . ?
Fe11 C109 2.064(3) . ?
Sb11 O11 2.0765(18) . ?
Sb11 O12 2.0888(18) . ?
Sb11 C101 2.117(3) . ?
Sb11 C129 2.143(3) . ?
Sb11 C123 2.150(3) . ?
Sb11 O13 2.1868(19) . ?
O11 C135 1.331(3) . ?
O12 C136 1.334(3) . ?
Cl11 C137 1.724(3) . ?
Cl12 C138 1.729(3) . ?
Cl13 C139 1.731(3) . ?
Cl14 C140 1.728(3) . ?
P11 O13 1.519(2) . ?
P11 C17D 1.761(14) . ?
P11 C106 1.779(3) . ?
P11 C111 1.807(3) . ?
P11 C117 1.845(5) . ?
C101 C102 1.431(4) . ?
C101 C105 1.431(3) . ?
C102 C103 1.419(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.413(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.421(4) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C110 1.439(4) . ?
C106 C107 1.440(4) . ?
C107 C108 1.418(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.414(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.418(4) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C116 1.523(4) . ?
C111 C112 1.539(4) . ?
C111 H111 1.0000 . ?
C112 C113 1.527(5) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.507(5) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.523(4) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 C116 1.520(4) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C117 C118 1.523(6) . ?
C117 C122 1.546(7) . ?
C117 H117 1.0000 . ?
C118 C119 1.507(5) . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C119 C120 1.520(6) . ?
C119 H11M 0.9900 . ?
C119 H11N 0.9900 . ?
C120 C121 1.535(7) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C121 C122 1.522(6) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C17D C22D 1.510(16) . ?
C17D C18D 1.569(14) . ?
C17D H17D 1.0000 . ?
C18D C19D 1.592(14) . ?
C18D H18C 0.9900 . ?
C18D H18D 0.9900 . ?
C19D C20D 1.544(19) . ?
C19D H19C 0.9900 . ?
C19D H19D 0.9900 . ?
C20D C21D 1.395(19) . ?
C20D H20C 0.9900 . ?
C20D H20D 0.9900 . ?
C21D C22D 1.582(17) . ?
C21D H21C 0.9900 . ?
C21D H21D 0.9900 . ?
C22D H22C 0.9900 . ?
C22D H22D 0.9900 . ?
C123 C124 1.383(4) . ?
C123 C128 1.392(4) . ?
C124 C125 1.395(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.379(4) . ?
C125 H125 0.9500 . ?
C126 C127 1.383(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.380(4) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C134 1.374(4) . ?
C129 C130 1.386(4) . ?
C130 C131 1.387(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.382(5) . ?
C131 H131 0.9500 . ?
C132 C133 1.376(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.395(4) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C140 1.389(4) . ?
C135 C136 1.406(4) . ?
C136 C137 1.385(4) . ?
C137 C138 1.398(4) . ?
C138 C139 1.380(4) . ?
C139 C140 1.398(4) . ?

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 107.48(10) . . ?
C6 Fe1 C10 41.82(10) . . ?
C1 Fe1 C10 113.11(11) . . ?
C6 Fe1 C2 115.35(10) . . ?
C1 Fe1 C2 41.38(10) . . ?
C10 Fe1 C2 146.79(10) . . ?
C6 Fe1 C7 41.54(10) . . ?
C1 Fe1 C7 133.48(11) . . ?
C10 Fe1 C7 69.31(11) . . ?
C2 Fe1 C7 110.76(11) . . ?
C6 Fe1 C5 131.11(11) . . ?
C1 Fe1 C5 41.14(10) . . ?
C10 Fe1 C5 106.60(11) . . ?
C2 Fe1 C5 68.77(10) . . ?
C7 Fe1 C5 172.24(11) . . ?
C6 Fe1 C3 147.94(11) . . ?
C1 Fe1 C3 69.21(10) . . ?
C10 Fe1 C3 169.97(11) . . ?
C2 Fe1 C3 40.79(10) . . ?
C7 Fe1 C3 116.78(11) . . ?
C5 Fe1 C3 68.29(11) . . ?
C6 Fe1 C8 69.03(11) . . ?
C1 Fe1 C8 173.39(11) . . ?
C10 Fe1 C8 68.37(11) . . ?
C2 Fe1 C8 134.27(11) . . ?
C7 Fe1 C8 40.30(11) . . ?
C5 Fe1 C8 145.34(11) . . ?
C3 Fe1 C8 110.53(11) . . ?
C6 Fe1 C4 170.20(11) . . ?
C1 Fe1 C4 68.98(10) . . ?
C10 Fe1 C4 130.16(11) . . ?
C2 Fe1 C4 68.51(10) . . ?
C7 Fe1 C4 147.18(11) . . ?
C5 Fe1 C4 40.42(11) . . ?
C3 Fe1 C4 40.51(11) . . ?
C8 Fe1 C4 115.40(11) . . ?
C6 Fe1 C9 69.41(11) . . ?
C1 Fe1 C9 144.73(11) . . ?
C10 Fe1 C9 40.71(10) . . ?
C2 Fe1 C9 172.29(11) . . ?
C7 Fe1 C9 68.32(11) . . ?
C5 Fe1 C9 113.25(11) . . ?
C3 Fe1 C9 132.16(11) . . ?
C8 Fe1 C9 40.25(12) . . ?
C4 Fe1 C9 107.85(11) . . ?
O2 Sb1 O1 78.65(7) . . ?
O2 Sb1 C1 91.62(8) . . ?
O1 Sb1 C1 169.45(8) . . ?
O2 Sb1 C29 156.98(8) . . ?
O1 Sb1 C29 86.13(8) . . ?
C1 Sb1 C29 101.85(9) . . ?
O2 Sb1 C23 91.60(8) . . ?
O1 Sb1 C23 91.29(8) . . ?
C1 Sb1 C23 93.09(10) . . ?
C29 Sb1 C23 106.04(9) . . ?
O2 Sb1 O3 77.22(6) . . ?
O1 Sb1 O3 82.80(7) . . ?
C1 Sb1 O3 91.12(8) . . ?
C29 Sb1 O3 83.86(8) . . ?
C23 Sb1 O3 168.17(8) . . ?
C35 O1 Sb1 113.02(15) . . ?
C36 O2 Sb1 112.38(14) . . ?
O3 P1 C6 115.61(11) . . ?
O3 P1 C11 111.70(11) . . ?
C6 P1 C11 101.50(11) . . ?
O3 P1 C17 109.09(11) . . ?
C6 P1 C17 107.39(12) . . ?
C11 P1 C17 111.34(12) . . ?
P1 O3 Sb1 141.44(10) . . ?
C5 C1 C2 107.0(2) . . ?
C5 C1 Fe1 70.07(14) . . ?
C2 C1 Fe1 69.60(14) . . ?
C5 C1 Sb1 122.54(18) . . ?
C2 C1 Sb1 130.04(18) . . ?
Fe1 C1 Sb1 130.97(12) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 Fe1 70.24(15) . . ?
C1 C2 Fe1 69.02(14) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.4 . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 Fe1 70.09(15) . . ?
C2 C3 Fe1 68.97(14) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.6 . . ?
C5 C4 C3 108.0(2) . . ?
C5 C4 Fe1 69.15(15) . . ?
C3 C4 Fe1 69.40(15) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 108.7(2) . . ?
C4 C5 Fe1 70.43(15) . . ?
C1 C5 Fe1 68.80(14) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 126.7 . . ?
C7 C6 C10 106.7(2) . . ?
C7 C6 P1 129.5(2) . . ?
C10 C6 P1 123.78(19) . . ?
C7 C6 Fe1 70.07(15) . . ?
C10 C6 Fe1 69.47(15) . . ?
P1 C6 Fe1 125.58(13) . . ?
C8 C7 C6 108.2(2) . . ?
C8 C7 Fe1 70.48(17) . . ?
C6 C7 Fe1 68.39(15) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.8 . . ?
C7 C8 C9 109.0(2) . . ?
C7 C8 Fe1 69.22(15) . . ?
C9 C8 Fe1 70.06(16) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
Fe1 C8 H8 126.8 . . ?
C8 C9 C10 107.8(2) . . ?
C8 C9 Fe1 69.68(16) . . ?
C10 C9 Fe1 68.36(15) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 127.4 . . ?
C9 C10 C6 108.2(2) . . ?
C9 C10 Fe1 70.93(15) . . ?
C6 C10 Fe1 68.71(14) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.1 . . ?
C12 C11 C16 111.9(2) . . ?
C12 C11 P1 116.60(17) . . ?
C16 C11 P1 110.88(18) . . ?
C12 C11 H11 105.5 . . ?
C16 C11 H11 105.5 . . ?
P1 C11 H11 105.5 . . ?
C13 C12 C11 109.4(2) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 110.8(2) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 110.8(2) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 110.1(2) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 C11 109.8(2) . . ?
C15 C16 H16A 109.7 . . ?
C11 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C11 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C22 109.9(2) . . ?
C18 C17 P1 111.84(18) . . ?
C22 C17 P1 109.74(19) . . ?
C18 C17 H17 108.4 . . ?
C22 C17 H17 108.4 . . ?
P1 C17 H17 108.4 . . ?
C17 C18 C19 111.2(2) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.4(3) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 111.1(2) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 110.9(2) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 110.0(2) . . ?
C21 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C28 C23 C24 118.5(2) . . ?
C28 C23 Sb1 119.42(19) . . ?
C24 C23 Sb1 121.72(19) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C23 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C34 119.2(2) . . ?
C30 C29 Sb1 120.24(18) . . ?
C34 C29 Sb1 120.52(18) . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
O1 C35 C40 123.1(2) . . ?
O1 C35 C36 116.7(2) . . ?
C40 C35 C36 120.2(2) . . ?
O2 C36 C37 123.8(2) . . ?
O2 C36 C35 117.7(2) . . ?
C37 C36 C35 118.5(2) . . ?
C36 C37 C38 121.0(2) . . ?
C36 C37 Cl1 118.4(2) . . ?
C38 C37 Cl1 120.60(19) . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 Cl2 120.0(2) . . ?
C37 C38 Cl2 119.9(2) . . ?
C38 C39 C40 119.6(2) . . ?
C38 C39 Cl3 120.4(2) . . ?
C40 C39 Cl3 120.0(2) . . ?
C35 C40 C39 120.4(2) . . ?
C35 C40 Cl4 118.29(19) . . ?
C39 C40 Cl4 121.3(2) . . ?
C106 Fe11 C110 41.51(10) . . ?
C106 Fe11 C102 113.56(11) . . ?
C110 Fe11 C102 144.06(11) . . ?
C106 Fe11 C107 41.48(11) . . ?
C110 Fe11 C107 69.18(11) . . ?
C102 Fe11 C107 110.58(11) . . ?
C106 Fe11 C101 109.44(10) . . ?
C110 Fe11 C101 112.98(11) . . ?
C102 Fe11 C101 41.06(10) . . ?
C107 Fe11 C101 136.11(11) . . ?
C106 Fe11 C105 135.39(11) . . ?
C110 Fe11 C105 109.45(11) . . ?
C102 Fe11 C105 68.45(11) . . ?
C107 Fe11 C105 176.45(11) . . ?
C101 Fe11 C105 40.98(10) . . ?
C106 Fe11 C103 143.83(11) . . ?
C110 Fe11 C103 174.24(11) . . ?
C102 Fe11 C103 40.66(11) . . ?
C107 Fe11 C103 113.65(11) . . ?
C101 Fe11 C103 68.81(10) . . ?
C105 Fe11 C103 68.03(11) . . ?
C106 Fe11 C104 175.24(11) . . ?
C110 Fe11 C104 134.52(11) . . ?
C102 Fe11 C104 68.32(11) . . ?
C107 Fe11 C104 142.71(11) . . ?
C101 Fe11 C104 68.85(10) . . ?
C105 Fe11 C104 40.53(11) . . ?
C103 Fe11 C104 40.30(11) . . ?
C106 Fe11 C108 68.97(11) . . ?
C110 Fe11 C108 68.36(11) . . ?
C102 Fe11 C108 135.88(11) . . ?
C107 Fe11 C108 40.46(11) . . ?
C101 Fe11 C108 176.14(11) . . ?
C105 Fe11 C108 142.54(11) . . ?
C103 Fe11 C108 110.24(11) . . ?
C104 Fe11 C108 113.02(11) . . ?
C106 Fe11 C109 68.81(11) . . ?
C110 Fe11 C109 40.50(11) . . ?
C102 Fe11 C109 175.04(11) . . ?
C107 Fe11 C109 68.02(11) . . ?
C101 Fe11 C109 143.14(11) . . ?
C105 Fe11 C109 113.25(11) . . ?
C103 Fe11 C109 134.98(11) . . ?
C104 Fe11 C109 109.69(11) . . ?
C108 Fe11 C109 40.08(11) . . ?
O11 Sb11 O12 78.42(7) . . ?
O11 Sb11 C101 164.80(8) . . ?
O12 Sb11 C101 89.37(8) . . ?
O11 Sb11 C129 86.57(9) . . ?
O12 Sb11 C129 160.36(9) . . ?
C101 Sb11 C129 103.08(10) . . ?
O11 Sb11 C123 92.99(9) . . ?
O12 Sb11 C123 89.47(9) . . ?
C101 Sb11 C123 95.95(10) . . ?
C129 Sb11 C123 104.04(10) . . ?
O11 Sb11 O13 82.46(7) . . ?
O12 Sb11 O13 82.59(7) . . ?
C101 Sb11 O13 87.05(8) . . ?
C129 Sb11 O13 82.94(9) . . ?
C123 Sb11 O13 171.50(9) . . ?
C135 O11 Sb11 113.22(16) . . ?
C136 O12 Sb11 113.01(15) . . ?
O13 P11 C17D 106.2(4) . . ?
O13 P11 C106 114.38(12) . . ?
C17D P11 C106 117.0(4) . . ?
O13 P11 C111 106.69(12) . . ?
C17D P11 C111 103.7(5) . . ?
C106 P11 C111 107.83(12) . . ?
O13 P11 C117 109.72(19) . . ?
C106 P11 C117 101.5(2) . . ?
C111 P11 C117 117.0(2) . . ?
P11 O13 Sb11 144.93(11) . . ?
C102 C101 C105 106.7(2) . . ?
C102 C101 Fe11 69.19(14) . . ?
C105 C101 Fe11 69.62(14) . . ?
C102 C101 Sb11 126.77(19) . . ?
C105 C101 Sb11 126.46(19) . . ?
Fe11 C101 Sb11 128.70(12) . . ?
C103 C102 C101 108.4(2) . . ?
C103 C102 Fe11 70.07(15) . . ?
C101 C102 Fe11 69.75(14) . . ?
C103 C102 H102 125.8 . . ?
C101 C102 H102 125.8 . . ?
Fe11 C102 H102 126.0 . . ?
C104 C103 C102 108.5(2) . . ?
C104 C103 Fe11 70.24(15) . . ?
C102 C103 Fe11 69.26(15) . . ?
C104 C103 H103 125.8 . . ?
C102 C103 H103 125.8 . . ?
Fe11 C103 H103 126.3 . . ?
C103 C104 C105 107.7(2) . . ?
C103 C104 Fe11 69.46(15) . . ?
C105 C104 Fe11 69.34(15) . . ?
C103 C104 H104 126.1 . . ?
C105 C104 H104 126.1 . . ?
Fe11 C104 H104 126.6 . . ?
C104 C105 C101 108.7(2) . . ?
C104 C105 Fe11 70.14(15) . . ?
C101 C105 Fe11 69.40(14) . . ?
C104 C105 H105 125.6 . . ?
C101 C105 H105 125.6 . . ?
Fe11 C105 H105 126.4 . . ?
C110 C106 C107 106.9(2) . . ?
C110 C106 P11 125.9(2) . . ?
C107 C106 P11 126.9(2) . . ?
C110 C106 Fe11 69.52(15) . . ?
C107 C106 Fe11 69.74(15) . . ?
P11 C106 Fe11 120.85(14) . . ?
C108 C107 C106 108.2(2) . . ?
C108 C107 Fe11 70.63(16) . . ?
C106 C107 Fe11 68.78(15) . . ?
C108 C107 H107 125.9 . . ?
C106 C107 H107 125.9 . . ?
Fe11 C107 H107 126.3 . . ?
C109 C108 C107 108.3(2) . . ?
C109 C108 Fe11 70.01(16) . . ?
C107 C108 Fe11 68.92(15) . . ?
C109 C108 H108 125.9 . . ?
C107 C108 H108 125.9 . . ?
Fe11 C108 H108 126.8 . . ?
C108 C109 C110 108.7(2) . . ?
C108 C109 Fe11 69.90(16) . . ?
C110 C109 Fe11 68.64(15) . . ?
C108 C109 H109 125.7 . . ?
C110 C109 H109 125.7 . . ?
Fe11 C109 H109 127.4 . . ?
C109 C110 C106 108.0(2) . . ?
C109 C110 Fe11 70.87(16) . . ?
C106 C110 Fe11 68.97(15) . . ?
C109 C110 H110 126.0 . . ?
C106 C110 H110 126.0 . . ?
Fe11 C110 H110 125.7 . . ?
C116 C111 C112 111.6(2) . . ?
C116 C111 P11 117.5(2) . . ?
C112 C111 P11 110.6(2) . . ?
C116 C111 H111 105.4 . . ?
C112 C111 H111 105.4 . . ?
P11 C111 H111 105.4 . . ?
C113 C112 C111 110.6(3) . . ?
C113 C112 H11A 109.5 . . ?
C111 C112 H11A 109.5 . . ?
C113 C112 H11B 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 108.1 . . ?
C114 C113 C112 112.5(3) . . ?
C114 C113 H11C 109.1 . . ?
C112 C113 H11C 109.1 . . ?
C114 C113 H11D 109.1 . . ?
C112 C113 H11D 109.1 . . ?
H11C C113 H11D 107.8 . . ?
C113 C114 C115 111.3(3) . . ?
C113 C114 H11E 109.4 . . ?
C115 C114 H11E 109.4 . . ?
C113 C114 H11F 109.4 . . ?
C115 C114 H11F 109.4 . . ?
H11E C114 H11F 108.0 . . ?
C116 C115 C114 110.7(3) . . ?
C116 C115 H11G 109.5 . . ?
C114 C115 H11G 109.5 . . ?
C116 C115 H11H 109.5 . . ?
C114 C115 H11H 109.5 . . ?
H11G C115 H11H 108.1 . . ?
C115 C116 C111 110.1(3) . . ?
C115 C116 H11I 109.6 . . ?
C111 C116 H11I 109.6 . . ?
C115 C116 H11J 109.6 . . ?
C111 C116 H11J 109.6 . . ?
H11I C116 H11J 108.2 . . ?
C118 C117 C122 110.5(4) . . ?
C118 C117 P11 113.3(3) . . ?
C122 C117 P11 112.6(3) . . ?
C118 C117 H117 106.6 . . ?
C122 C117 H117 106.6 . . ?
P11 C117 H117 106.6 . . ?
C119 C118 C117 111.1(3) . . ?
C119 C118 H11K 109.4 . . ?
C117 C118 H11K 109.4 . . ?
C119 C118 H11L 109.4 . . ?
C117 C118 H11L 109.4 . . ?
H11K C118 H11L 108.0 . . ?
C118 C119 C120 111.7(4) . . ?
C118 C119 H11M 109.3 . . ?
C120 C119 H11M 109.3 . . ?
C118 C119 H11N 109.3 . . ?
C120 C119 H11N 109.3 . . ?
H11M C119 H11N 107.9 . . ?
C119 C120 C121 110.4(4) . . ?
C119 C120 H12C 109.6 . . ?
C121 C120 H12C 109.6 . . ?
C119 C120 H12D 109.6 . . ?
C121 C120 H12D 109.6 . . ?
H12C C120 H12D 108.1 . . ?
C122 C121 C120 111.3(4) . . ?
C122 C121 H12E 109.4 . . ?
C120 C121 H12E 109.4 . . ?
C122 C121 H12F 109.4 . . ?
C120 C121 H12F 109.4 . . ?
H12E C121 H12F 108.0 . . ?
C121 C122 C117 108.7(4) . . ?
C121 C122 H12G 109.9 . . ?
C117 C122 H12G 109.9 . . ?
C121 C122 H12H 109.9 . . ?
C117 C122 H12H 109.9 . . ?
H12G C122 H12H 108.3 . . ?
C22D C17D C18D 112.1(9) . . ?
C22D C17D P11 108.0(9) . . ?
C18D C17D P11 115.6(8) . . ?
C22D C17D H17D 106.9 . . ?
C18D C17D H17D 106.9 . . ?
P11 C17D H17D 106.9 . . ?
C17D C18D C19D 109.9(8) . . ?
C17D C18D H18C 109.7 . . ?
C19D C18D H18C 109.7 . . ?
C17D C18D H18D 109.7 . . ?
C19D C18D H18D 109.7 . . ?
H18C C18D H18D 108.2 . . ?
C20D C19D C18D 107.2(9) . . ?
C20D C19D H19C 110.3 . . ?
C18D C19D H19C 110.3 . . ?
C20D C19D H19D 110.3 . . ?
C18D C19D H19D 110.3 . . ?
H19C C19D H19D 108.5 . . ?
C21D C20D C19D 114.7(11) . . ?
C21D C20D H20C 108.6 . . ?
C19D C20D H20C 108.6 . . ?
C21D C20D H20D 108.6 . . ?
C19D C20D H20D 108.6 . . ?
H20C C20D H20D 107.6 . . ?
C20D C21D C22D 115.2(11) . . ?
C20D C21D H21C 108.5 . . ?
C22D C21D H21C 108.5 . . ?
C20D C21D H21D 108.5 . . ?
C22D C21D H21D 108.5 . . ?
H21C C21D H21D 107.5 . . ?
C17D C22D C21D 110.5(9) . . ?
C17D C22D H22C 109.5 . . ?
C21D C22D H22C 109.5 . . ?
C17D C22D H22D 109.5 . . ?
C21D C22D H22D 109.5 . . ?
H22C C22D H22D 108.1 . . ?
C124 C123 C128 118.4(3) . . ?
C124 C123 Sb11 120.3(2) . . ?
C128 C123 Sb11 121.2(2) . . ?
C123 C124 C125 121.0(3) . . ?
C123 C124 H124 119.5 . . ?
C125 C124 H124 119.5 . . ?
C126 C125 C124 119.7(3) . . ?
C126 C125 H125 120.2 . . ?
C124 C125 H125 120.2 . . ?
C125 C126 C127 119.8(3) . . ?
C125 C126 H126 120.1 . . ?
C127 C126 H126 120.1 . . ?
C128 C127 C126 120.3(3) . . ?
C128 C127 H127 119.8 . . ?
C126 C127 H127 119.8 . . ?
C127 C128 C123 120.8(3) . . ?
C127 C128 H128 119.6 . . ?
C123 C128 H128 119.6 . . ?
C134 C129 C130 118.8(3) . . ?
C134 C129 Sb11 120.2(2) . . ?
C130 C129 Sb11 121.0(2) . . ?
C129 C130 C131 120.7(3) . . ?
C129 C130 H130 119.6 . . ?
C131 C130 H130 119.6 . . ?
C132 C131 C130 120.0(3) . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C133 C132 C131 119.7(3) . . ?
C133 C132 H132 120.2 . . ?
C131 C132 H132 120.2 . . ?
C132 C133 C134 120.0(3) . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C129 C134 C133 120.8(3) . . ?
C129 C134 H134 119.6 . . ?
C133 C134 H134 119.6 . . ?
O11 C135 C140 123.0(2) . . ?
O11 C135 C136 117.7(2) . . ?
C140 C135 C136 119.4(3) . . ?
O12 C136 C137 123.3(2) . . ?
O12 C136 C135 117.2(2) . . ?
C137 C136 C135 119.5(2) . . ?
C136 C137 C138 120.9(3) . . ?
C136 C137 Cl11 118.4(2) . . ?
C138 C137 Cl11 120.7(2) . . ?
C139 C138 C137 119.6(3) . . ?
C139 C138 Cl12 121.0(2) . . ?
C137 C138 Cl12 119.5(2) . . ?
C138 C139 C140 120.1(3) . . ?
C138 C139 Cl13 120.0(2) . . ?
C140 C139 Cl13 119.9(2) . . ?
C135 C140 C139 120.5(3) . . ?
C135 C140 Cl14 118.2(2) . . ?
C139 C140 Cl14 121.3(2) . . ?

_refine_diff_density_max         1.365
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_ja15
_database_code_depnum_ccdc_archive 'CCDC 2320755'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H55 Cl Fe P Rh Sb, F6 P, C2 H4 Cl2'
_chemical_formula_sum            'C46 H59 Cl3 F6 Fe P2 Rh Sb'
_chemical_formula_weight         1174.73

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                   11.8312(5)
_cell_length_b                   12.9337(5)
_cell_length_c                   30.5249(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.8240(10)
_cell_angle_gamma                90
_cell_volume                     4627.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9188
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.541
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.75
_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 with PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            61952
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         27.495
_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             10596
_reflns_number_gt                10397
_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 vV6.2.12'
_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 (Sheldrick, 2014)'
_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)+(0.0148P)²+5.8255P] 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         10596
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Rh Rh 0.55402(2) 0.58279(2) 0.38328(2) 0.01206(3) Uani 1 1 d . . . . .
Cl Cl 0.61624(3) 0.57219(3) 0.46122(2) 0.01722(8) Uani 1 1 d . . . . .
Fe Fe 0.72405(2) 0.86492(2) 0.45703(2) 0.01323(5) Uani 1 1 d . . . . .
Sb Sb 0.76118(2) 0.64706(2) 0.38249(2) 0.01258(3) Uani 1 1 d . . . . .
P P 0.48324(3) 0.75235(3) 0.39086(2) 0.01198(8) Uani 1 1 d . . . . .
C1 C 0.82257(14) 0.76254(13) 0.42848(5) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.85283(14) 0.86685(14) 0.41894(6) 0.0184(3) Uani 1 1 d . . . . .
H2 H 0.850279 0.896524 0.390355 0.022 Uiso 1 1 calc R U . . .
C3 C 0.88740(14) 0.91806(14) 0.45995(6) 0.0204(4) Uani 1 1 d . . . . .
H3 H 0.911908 0.987894 0.463387 0.024 Uiso 1 1 calc R U . . .
C4 C 0.87893(14) 0.84681(14) 0.49481(6) 0.0193(3) Uani 1 1 d . . . . .
H4 H 0.897138 0.860650 0.525526 0.023 Uiso 1 1 calc R U . . .
C5 C 0.83826(14) 0.75077(14) 0.47562(5) 0.0165(3) Uani 1 1 d . . . . .
H5 H 0.824099 0.689781 0.491344 0.020 Uiso 1 1 calc R U . . .
C6 C 0.55831(13) 0.83826(13) 0.43216(5) 0.0142(3) Uani 1 1 d . . . . .
C7 C 0.58790(14) 0.94471(13) 0.42546(6) 0.0172(3) Uani 1 1 d . . . . .
H7 H 0.583714 0.978793 0.397716 0.021 Uiso 1 1 calc R U . . .
C8 C 0.62438(15) 0.98993(14) 0.46743(6) 0.0201(4) Uani 1 1 d . . . . .
H8 H 0.649057 1.059326 0.472512 0.024 Uiso 1 1 calc R U . . .
C9 C 0.61769(15) 0.91381(14) 0.50047(6) 0.0197(3) Uani 1 1 d . . . . .
H9 H 0.636899 0.923592 0.531434 0.024 Uiso 1 1 calc R U . . .
C10 C 0.57734(14) 0.82043(14) 0.47930(5) 0.0164(3) Uani 1 1 d . . . . .
H10 H 0.564998 0.757119 0.493698 0.020 Uiso 1 1 calc R U . . .
C11 C 0.33925(14) 0.75399(13) 0.40845(5) 0.0150(3) Uani 1 1 d . . . . .
H11 H 0.284788 0.727352 0.383029 0.018 Uiso 1 1 calc R U . . .
C12 C 0.29930(15) 0.86347(14) 0.41870(6) 0.0189(3) Uani 1 1 d . . . . .
H12A H 0.351481 0.892811 0.443724 0.023 Uiso 1 1 calc R U . . .
H12B H 0.302004 0.908468 0.392631 0.023 Uiso 1 1 calc R U . . .
C13 C 0.17749(15) 0.86145(16) 0.43049(7) 0.0258(4) Uani 1 1 d . . . . .
H13A H 0.157029 0.931478 0.439883 0.031 Uiso 1 1 calc R U . . .
H13B H 0.124027 0.842844 0.403828 0.031 Uiso 1 1 calc R U . . .
C14 C 0.16371(17) 0.78456(17) 0.46737(7) 0.0294(4) Uani 1 1 d . . . . .
H14A H 0.206723 0.809737 0.495433 0.035 Uiso 1 1 calc R U . . .
H14B H 0.082158 0.780278 0.471318 0.035 Uiso 1 1 calc R U . . .
C15 C 0.20653(16) 0.67707(16) 0.45721(7) 0.0264(4) Uani 1 1 d . . . . .
H15A H 0.157611 0.648053 0.431219 0.032 Uiso 1 1 calc R U . . .
H15B H 0.201604 0.630792 0.482713 0.032 Uiso 1 1 calc R U . . .
C16 C 0.33010(15) 0.68209(14) 0.44774(6) 0.0202(3) Uani 1 1 d . . . . .
H16A H 0.356412 0.611925 0.441009 0.024 Uiso 1 1 calc R U . . .
H16B H 0.379704 0.707996 0.474206 0.024 Uiso 1 1 calc R U . . .
C17 C 0.46738(14) 0.83526(13) 0.34078(5) 0.0146(3) Uani 1 1 d . . . . .
H17 H 0.453623 0.907405 0.350585 0.017 Uiso 1 1 calc R U . . .
C18 C 0.36596(15) 0.80561(14) 0.30630(5) 0.0183(3) Uani 1 1 d . . . . .
H18A H 0.294759 0.809088 0.319928 0.022 Uiso 1 1 calc R U . . .
H18B H 0.375568 0.733557 0.296507 0.022 Uiso 1 1 calc R U . . .
C19 C 0.35605(16) 0.87784(15) 0.26613(6) 0.0217(4) Uani 1 1 d . . . . .
H19A H 0.293078 0.853971 0.243709 0.026 Uiso 1 1 calc R U . . .
H19B H 0.337441 0.948527 0.275342 0.026 Uiso 1 1 calc R U . . .
C20 C 0.46665(17) 0.88054(17) 0.24571(6) 0.0274(4) Uani 1 1 d . . . . .
H20A H 0.459279 0.931281 0.221205 0.033 Uiso 1 1 calc R U . . .
H20B H 0.480493 0.811698 0.233294 0.033 Uiso 1 1 calc R U . . .
C21 C 0.56783(16) 0.91006(16) 0.27997(6) 0.0255(4) Uani 1 1 d . . . . .
H21A H 0.558030 0.981860 0.290038 0.031 Uiso 1 1 calc R U . . .
H21B H 0.638947 0.907088 0.266266 0.031 Uiso 1 1 calc R U . . .
C22 C 0.57776(15) 0.83698(14) 0.31970(6) 0.0186(3) Uani 1 1 d . . . . .
H22A H 0.641736 0.859531 0.341970 0.022 Uiso 1 1 calc R U . . .
H22B H 0.594815 0.766276 0.310039 0.022 Uiso 1 1 calc R U . . .
C23 C 0.88358(14) 0.52689(13) 0.40097(6) 0.0160(3) Uani 1 1 d . . . . .
C24 C 0.89419(15) 0.48303(14) 0.44305(6) 0.0188(3) Uani 1 1 d . . . . .
H24 H 0.845820 0.505373 0.463611 0.023 Uiso 1 1 calc R U . . .
C25 C 0.97526(16) 0.40675(15) 0.45505(6) 0.0220(4) Uani 1 1 d . . . . .
H25 H 0.982633 0.377663 0.483875 0.026 Uiso 1 1 calc R U . . .
C26 C 1.04541(15) 0.37294(14) 0.42510(6) 0.0207(4) Uani 1 1 d . . . . .
H26 H 1.101279 0.321315 0.433518 0.025 Uiso 1 1 calc R U . . .
C27 C 1.03403(15) 0.41445(14) 0.38289(6) 0.0207(4) Uani 1 1 d . . . . .
H27 H 1.080939 0.390316 0.362140 0.025 Uiso 1 1 calc R U . . .
C28 C 0.95389(15) 0.49143(14) 0.37099(6) 0.0199(3) Uani 1 1 d . . . . .
H28 H 0.946857 0.520248 0.342116 0.024 Uiso 1 1 calc R U . . .
C29 C 0.84030(14) 0.69592(13) 0.32699(6) 0.0166(3) Uani 1 1 d . . . . .
C30 C 0.79628(16) 0.67172(14) 0.28359(6) 0.0209(4) Uani 1 1 d . . . . .
H30 H 0.720775 0.645687 0.277078 0.025 Uiso 1 1 calc R U . . .
C31 C 0.86252(18) 0.68555(16) 0.24969(6) 0.0268(4) Uani 1 1 d . . . . .
H31 H 0.832323 0.668071 0.220180 0.032 Uiso 1 1 calc R U . . .
C32 C 0.97206(19) 0.72459(17) 0.25872(7) 0.0324(5) Uani 1 1 d . . . . .
H32 H 1.017192 0.733557 0.235534 0.039 Uiso 1 1 calc R U . . .
C33 C 1.01551(18) 0.75047(18) 0.30162(8) 0.0330(5) Uani 1 1 d . . . . .
H33 H 1.089954 0.779038 0.307783 0.040 Uiso 1 1 calc R U . . .
C34 C 0.95095(16) 0.73495(16) 0.33580(7) 0.0249(4) Uani 1 1 d . . . . .
H34 H 0.982326 0.751010 0.365330 0.030 Uiso 1 1 calc R U . . .
C35 C 0.57813(15) 0.44810(13) 0.34005(6) 0.0191(3) Uani 1 1 d . . . . .
C39 C 0.55095(16) 0.41127(13) 0.38096(6) 0.0201(4) Uani 1 1 d . . . . .
C36 C 0.48412(15) 0.51106(13) 0.31981(6) 0.0173(3) Uani 1 1 d . . . . .
C37 C 0.39612(15) 0.50663(13) 0.34811(6) 0.0176(3) Uani 1 1 d . . . . .
C38 C 0.43820(16) 0.44796(13) 0.38610(6) 0.0192(3) Uani 1 1 d . . . . .
C40 C 0.67909(17) 0.41660(15) 0.31837(7) 0.0264(4) Uani 1 1 d . . . . .
H40A H 0.741644 0.395784 0.341058 0.040 Uiso 1 1 calc R U . . .
H40B H 0.703650 0.475010 0.301519 0.040 Uiso 1 1 calc R U . . .
H40C H 0.657986 0.358415 0.298356 0.040 Uiso 1 1 calc R U . . .
C41 C 0.46842(17) 0.54476(15) 0.27244(6) 0.0229(4) Uani 1 1 d . . . . .
H41A H 0.465480 0.483834 0.253232 0.034 Uiso 1 1 calc R U . . .
H41B H 0.532506 0.588846 0.267085 0.034 Uiso 1 1 calc R U . . .
H41C H 0.397008 0.583658 0.266001 0.034 Uiso 1 1 calc R U . . .
C42 C 0.27520(15) 0.54048(15) 0.33576(6) 0.0222(4) Uani 1 1 d . . . . .
H42A H 0.231253 0.484479 0.319911 0.033 Uiso 1 1 calc R U . . .
H42B H 0.272994 0.601588 0.316677 0.033 Uiso 1 1 calc R U . . .
H42C H 0.242063 0.557566 0.362581 0.033 Uiso 1 1 calc R U . . .
C43 C 0.37487(18) 0.41476(15) 0.42284(6) 0.0266(4) Uani 1 1 d . . . . .
H43A H 0.301658 0.451205 0.420416 0.040 Uiso 1 1 calc R U . . .
H43B H 0.420153 0.431249 0.451302 0.040 Uiso 1 1 calc R U . . .
H43C H 0.361255 0.340057 0.420915 0.040 Uiso 1 1 calc R U . . .
C44 C 0.61918(19) 0.33809(15) 0.41203(7) 0.0288(4) Uani 1 1 d . . . . .
H44A H 0.590990 0.267495 0.406200 0.043 Uiso 1 1 calc R U . . .
H44B H 0.611604 0.357071 0.442579 0.043 Uiso 1 1 calc R U . . .
H44C H 0.699625 0.341769 0.407673 0.043 Uiso 1 1 calc R U . . .
Cl1S Cl -0.15536(5) 0.00320(5) 0.30972(2) 0.04135(14) Uani 1 1 d . . . . .
Cl2S Cl -0.15185(7) 0.15720(5) 0.39806(3) 0.0600(2) Uani 1 1 d . . . . .
C1S C -0.0300(3) 0.0480(3) 0.34146(13) 0.0339(7) Uani 0.570(3) 1 d . . P A 1
H1SA H -0.008350 0.000946 0.366788 0.041 Uiso 0.570(3) 1 calc R U P A 1
H1SB H 0.032988 0.048973 0.323198 0.041 Uiso 0.570(3) 1 calc R U P A 1
C2S C -0.0489(5) 0.1546(4) 0.35803(17) 0.0427(9) Uani 0.570(3) 1 d . . P A 1
H2SA H -0.077114 0.199579 0.332631 0.051 Uiso 0.570(3) 1 calc R U P A 1
H2SB H 0.024779 0.183053 0.372182 0.051 Uiso 0.570(3) 1 calc R U P A 1
C1D C -0.0534(5) 0.1109(5) 0.32865(18) 0.0339(7) Uani 0.430(3) 1 d . . P A 2
H1DA H 0.019128 0.099744 0.316520 0.041 Uiso 0.430(3) 1 calc R U P A 2
H1DB H -0.086090 0.177410 0.316890 0.041 Uiso 0.430(3) 1 calc R U P A 2
C2D C -0.0295(6) 0.1172(5) 0.3777(2) 0.0427(9) Uani 0.430(3) 1 d . . P A 2
H2DA H 0.033121 0.166917 0.386439 0.051 Uiso 0.430(3) 1 calc R U P A 2
H2DB H -0.005577 0.048632 0.390035 0.051 Uiso 0.430(3) 1 calc R U P A 2
P2 P 0.29530(5) 0.16089(4) 0.33600(2) 0.02983(11) Uani 1 1 d . . . B 2
F1 F 0.41331(15) 0.10110(15) 0.34038(8) 0.0739(6) Uani 1 1 d . . . B 2
F2 F 0.35945(15) 0.26836(11) 0.33279(5) 0.0518(4) Uani 1 1 d . . . B 2
F3 F 0.3008(3) 0.17030(15) 0.38740(6) 0.1104(10) Uani 1 1 d . . . B 2
F4 F 0.23162(14) 0.05203(11) 0.33773(6) 0.0533(4) Uani 1 1 d . . . B 2
F5 F 0.28687(15) 0.15082(12) 0.28352(5) 0.0523(4) Uani 1 1 d . . . B 2
F6 F 0.17603(16) 0.21883(15) 0.32915(9) 0.0896(8) Uani 1 1 d . . . B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh C36 2.2050(16) . ?
Rh C39 2.2197(17) . ?
Rh C38 2.2267(17) . ?
Rh C35 2.2271(17) . ?
Rh C37 2.2510(17) . ?
Rh P 2.3700(4) . ?
Rh Cl 2.3967(4) . ?
Rh Sb 2.59124(19) . ?
Fe C5 2.0295(17) . ?
Fe C10 2.0316(17) . ?
Fe C6 2.0335(16) . ?
Fe C1 2.0367(16) . ?
Fe C2 2.0386(17) . ?
Fe C7 2.0411(17) . ?
Fe C4 2.0413(17) . ?
Fe C3 2.0417(17) . ?
Fe C9 2.0484(17) . ?
Fe C8 2.0513(17) . ?
Sb C1 2.1098(17) . ?
Sb C29 2.1395(17) . ?
Sb C23 2.1467(16) . ?
P C6 1.8188(17) . ?
P C11 1.8548(17) . ?
P C17 1.8558(17) . ?
C1 C5 1.434(2) . ?
C1 C2 1.436(2) . ?
C2 C3 1.426(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.442(2) . ?
C6 C10 1.444(2) . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.533(2) . ?
C11 C12 1.538(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.532(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.527(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.530(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.533(2) . ?
C17 C18 1.533(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.533(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.394(2) . ?
C23 C28 1.395(2) . ?
C24 C25 1.390(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.392(2) . ?
C29 C34 1.395(3) . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.414(3) . ?
C35 C36 1.447(2) . ?
C35 C40 1.499(3) . ?
C39 C38 1.444(3) . ?
C39 C44 1.496(3) . ?
C36 C37 1.442(2) . ?
C36 C41 1.497(2) . ?
C37 C38 1.418(2) . ?
C37 C42 1.495(2) . ?
C38 C43 1.494(2) . ?
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 . ?
Cl1S C1S 1.756(4) . ?
Cl1S C1D 1.882(5) . ?
Cl2S C2D 1.731(7) . ?
Cl2S C2S 1.839(5) . ?
C1S C2S 1.496(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C1D C2D 1.487(8) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
P2 F3 1.5662(18) . ?
P2 F1 1.5857(17) . ?
P2 F6 1.5863(18) . ?
P2 F2 1.5930(15) . ?
P2 F5 1.5969(16) . ?
P2 F4 1.6012(15) . ?

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 C39 63.19(6) . . ?
C36 Rh C38 62.95(6) . . ?
C39 Rh C38 37.91(7) . . ?
C36 Rh C35 38.11(6) . . ?
C39 Rh C35 37.08(7) . . ?
C38 Rh C35 62.58(7) . . ?
C36 Rh C37 37.74(6) . . ?
C39 Rh C37 62.52(7) . . ?
C38 Rh C37 36.92(6) . . ?
C35 Rh C37 62.61(6) . . ?
C36 Rh P 112.32(5) . . ?
C39 Rh P 157.43(5) . . ?
C38 Rh P 119.56(5) . . ?
C35 Rh P 148.99(5) . . ?
C37 Rh P 99.80(5) . . ?
C36 Rh Cl 151.15(5) . . ?
C39 Rh Cl 88.62(5) . . ?
C38 Rh Cl 91.39(5) . . ?
C35 Rh Cl 119.78(5) . . ?
C37 Rh Cl 124.84(5) . . ?
P Rh Cl 91.199(14) . . ?
C36 Rh Sb 111.65(5) . . ?
C39 Rh Sb 109.37(5) . . ?
C38 Rh Sb 147.08(5) . . ?
C35 Rh Sb 92.74(5) . . ?
C37 Rh Sb 149.38(4) . . ?
P Rh Sb 92.941(11) . . ?
Cl Rh Sb 82.212(11) . . ?
C5 Fe C10 105.49(7) . . ?
C5 Fe C6 123.54(7) . . ?
C10 Fe C6 41.63(6) . . ?
C5 Fe C1 41.30(6) . . ?
C10 Fe C1 121.60(7) . . ?
C6 Fe C1 108.00(7) . . ?
C5 Fe C2 69.36(7) . . ?
C10 Fe C2 158.95(7) . . ?
C6 Fe C2 123.15(7) . . ?
C1 Fe C2 41.26(7) . . ?
C5 Fe C7 162.27(7) . . ?
C10 Fe C7 69.26(7) . . ?
C6 Fe C7 41.45(7) . . ?
C1 Fe C7 125.98(7) . . ?
C2 Fe C7 109.12(7) . . ?
C5 Fe C4 41.09(7) . . ?
C10 Fe C4 121.37(7) . . ?
C6 Fe C4 159.60(7) . . ?
C1 Fe C4 69.22(7) . . ?
C2 Fe C4 68.93(7) . . ?
C7 Fe C4 156.17(7) . . ?
C5 Fe C3 69.05(7) . . ?
C10 Fe C3 158.05(7) . . ?
C6 Fe C3 158.80(7) . . ?
C1 Fe C3 69.15(7) . . ?
C2 Fe C3 40.91(7) . . ?
C7 Fe C3 122.13(7) . . ?
C4 Fe C3 40.75(7) . . ?
C5 Fe C9 119.20(7) . . ?
C10 Fe C9 40.77(7) . . ?
C6 Fe C9 69.38(7) . . ?
C1 Fe C9 156.28(7) . . ?
C2 Fe C9 159.73(7) . . ?
C7 Fe C9 68.57(7) . . ?
C4 Fe C9 104.65(7) . . ?
C3 Fe C9 121.94(7) . . ?
C5 Fe C8 154.83(7) . . ?
C10 Fe C8 68.66(7) . . ?
C6 Fe C8 69.27(7) . . ?
C1 Fe C8 162.41(7) . . ?
C2 Fe C8 124.65(7) . . ?
C7 Fe C8 40.64(7) . . ?
C4 Fe C8 119.58(7) . . ?
C3 Fe C8 106.77(7) . . ?
C9 Fe C8 40.51(7) . . ?
C1 Sb C29 99.76(7) . . ?
C1 Sb C23 100.31(6) . . ?
C29 Sb C23 93.99(6) . . ?
C1 Sb Rh 117.47(4) . . ?
C29 Sb Rh 128.20(5) . . ?
C23 Sb Rh 111.74(5) . . ?
C6 P C11 99.98(7) . . ?
C6 P C17 101.72(8) . . ?
C11 P C17 103.77(7) . . ?
C6 P Rh 119.16(5) . . ?
C11 P Rh 112.92(6) . . ?
C17 P Rh 116.86(5) . . ?
C5 C1 C2 107.54(15) . . ?
C5 C1 Fe 69.08(9) . . ?
C2 C1 Fe 69.44(10) . . ?
C5 C1 Sb 125.34(12) . . ?
C2 C1 Sb 127.10(12) . . ?
Fe C1 Sb 125.43(8) . . ?
C3 C2 C1 107.95(15) . . ?
C3 C2 Fe 69.66(10) . . ?
C1 C2 Fe 69.30(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.6 . . ?
C4 C3 C2 108.36(16) . . ?
C4 C3 Fe 69.61(10) . . ?
C2 C3 Fe 69.43(10) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.7 . . ?
C3 C4 C5 108.11(15) . . ?
C3 C4 Fe 69.64(10) . . ?
C5 C4 Fe 69.01(9) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 108.03(15) . . ?
C4 C5 Fe 69.90(10) . . ?
C1 C5 Fe 69.62(9) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 106.61(14) . . ?
C7 C6 P 126.16(13) . . ?
C10 C6 P 126.03(13) . . ?
C7 C6 Fe 69.56(9) . . ?
C10 C6 Fe 69.12(9) . . ?
P C6 Fe 135.84(9) . . ?
C8 C7 C6 108.35(15) . . ?
C8 C7 Fe 70.07(10) . . ?
C6 C7 Fe 68.99(9) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 126.7 . . ?
C9 C8 C7 108.40(16) . . ?
C9 C8 Fe 69.64(10) . . ?
C7 C8 Fe 69.30(10) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.8 . . ?
C8 C9 C10 108.31(15) . . ?
C8 C9 Fe 69.85(10) . . ?
C10 C9 Fe 68.98(9) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.9 . . ?
C9 C10 C6 108.33(15) . . ?
C9 C10 Fe 70.25(10) . . ?
C6 C10 Fe 69.26(9) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.2 . . ?
C16 C11 C12 110.05(14) . . ?
C16 C11 P 112.65(11) . . ?
C12 C11 P 112.90(11) . . ?
C16 C11 H11 107.0 . . ?
C12 C11 H11 107.0 . . ?
P C11 H11 107.0 . . ?
C13 C12 C11 110.91(15) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 112.48(16) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 111.81(16) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 110.61(16) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C11 110.16(15) . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C11 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C22 C17 C18 110.33(14) . . ?
C22 C17 P 110.97(11) . . ?
C18 C17 P 113.76(12) . . ?
C22 C17 H17 107.1 . . ?
C18 C17 H17 107.1 . . ?
P C17 H17 107.1 . . ?
C17 C18 C19 111.35(14) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.38(15) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 111.24(16) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 110.91(16) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 111.35(14) . . ?
C21 C22 H22A 109.4 . . ?
C17 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 118.92(16) . . ?
C24 C23 Sb 120.63(12) . . ?
C28 C23 Sb 120.45(12) . . ?
C25 C24 C23 120.25(16) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.25(17) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.99(16) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.85(16) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.71(16) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C34 119.00(16) . . ?
C30 C29 Sb 122.68(13) . . ?
C34 C29 Sb 117.04(13) . . ?
C29 C30 C31 120.21(18) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.38(19) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.68(18) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.35(19) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C39 C35 C36 108.21(16) . . ?
C39 C35 C40 126.10(17) . . ?
C36 C35 C40 125.24(17) . . ?
C39 C35 Rh 71.17(10) . . ?
C36 C35 Rh 70.11(9) . . ?
C40 C35 Rh 130.42(12) . . ?
C35 C39 C38 108.04(16) . . ?
C35 C39 C44 127.23(18) . . ?
C38 C39 C44 124.44(17) . . ?
C35 C39 Rh 71.75(10) . . ?
C38 C39 Rh 71.31(10) . . ?
C44 C39 Rh 127.37(13) . . ?
C37 C36 C35 107.32(15) . . ?
C37 C36 C41 125.83(16) . . ?
C35 C36 C41 124.26(16) . . ?
C37 C36 Rh 72.87(9) . . ?
C35 C36 Rh 71.77(9) . . ?
C41 C36 Rh 135.10(13) . . ?
C38 C37 C36 108.03(16) . . ?
C38 C37 C42 125.48(16) . . ?
C36 C37 C42 125.58(16) . . ?
C38 C37 Rh 70.61(10) . . ?
C36 C37 Rh 69.40(9) . . ?
C42 C37 Rh 134.10(12) . . ?
C37 C38 C39 108.28(15) . . ?
C37 C38 C43 127.70(17) . . ?
C39 C38 C43 123.50(17) . . ?
C37 C38 Rh 72.47(10) . . ?
C39 C38 Rh 70.78(10) . . ?
C43 C38 Rh 128.92(12) . . ?
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 . . ?
C2S C1S Cl1S 109.7(3) . . ?
C2S C1S H1SA 109.7 . . ?
Cl1S C1S H1SA 109.7 . . ?
C2S C1S H1SB 109.7 . . ?
Cl1S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
C1S C2S Cl2S 112.6(3) . . ?
C1S C2S H2SA 109.1 . . ?
Cl2S C2S H2SA 109.1 . . ?
C1S C2S H2SB 109.1 . . ?
Cl2S C2S H2SB 109.1 . . ?
H2SA C2S H2SB 107.8 . . ?
C2D C1D Cl1S 112.0(4) . . ?
C2D C1D H1DA 109.2 . . ?
Cl1S C1D H1DA 109.2 . . ?
C2D C1D H1DB 109.2 . . ?
Cl1S C1D H1DB 109.2 . . ?
H1DA C1D H1DB 107.9 . . ?
C1D C2D Cl2S 109.0(5) . . ?
C1D C2D H2DA 109.9 . . ?
Cl2S C2D H2DA 109.9 . . ?
C1D C2D H2DB 109.9 . . ?
Cl2S C2D H2DB 109.9 . . ?
H2DA C2D H2DB 108.3 . . ?
F3 P2 F1 92.13(15) . . ?
F3 P2 F6 90.59(15) . . ?
F1 P2 F6 177.17(14) . . ?
F3 P2 F2 92.21(10) . . ?
F1 P2 F2 90.53(10) . . ?
F6 P2 F2 90.14(10) . . ?
F3 P2 F5 178.80(14) . . ?
F1 P2 F5 88.79(11) . . ?
F6 P2 F5 88.47(12) . . ?
F2 P2 F5 88.56(8) . . ?
F3 P2 F4 89.47(11) . . ?
F1 P2 F4 88.92(10) . . ?
F6 P2 F4 90.32(10) . . ?
F2 P2 F4 178.25(9) . . ?
F5 P2 F4 89.77(9) . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.060

