#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:07:11 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 291034 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/30/7063029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063029
loop_
_publ_author_name
'Antala, Jakub'
'Schulz, Jiří'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis, reactivity and coordination behaviour of a ferrocene
 phosphinostibine and intramolecular interactions in its P(v) and Sb(v)
 derivatives
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5107
_journal_page_last               5119
_journal_paper_doi               10.1039/D4NJ00349G
_journal_volume                  48
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                106.5020(10)
_cell_angle_beta                 91.7230(10)
_cell_angle_gamma                108.8290(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6737(3)
_cell_length_b                   14.1012(4)
_cell_length_c                   15.5761(5)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.24
_cell_volume                     1910.78(10)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2020.1.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50835
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         1.376
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+1.0386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7668
_reflns_number_total             8815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00349g3.cif
_cod_data_source_block           ja125
_cod_depositor_comments
'Adding full bibliography for 7063018--7063034.cif.'
_cod_database_code               7063029
_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.
;
_shelx_estimated_absorpt_t_min   0.533
_shelx_estimated_absorpt_t_max   0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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) . . ?
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) . ?
