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#$Date: 2024-04-05 03:07:11 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063024.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_7063024
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         'C34 H43 B Cl2 Fe P Sb'
_chemical_formula_sum            'C34 H43 B Cl2 Fe P Sb'
_chemical_formula_weight         741.96
_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   mixed
_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                85.4950(10)
_cell_angle_beta                 67.5660(10)
_cell_angle_gamma                78.0880(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7235(4)
_cell_length_b                   12.4171(4)
_cell_length_c                   12.5216(4)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.43
_cell_volume                     1648.56(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32669
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         1.915
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0174
_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)+(0.0166P)²+1.1776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7329
_reflns_number_total             7499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00349g3.cif
_cod_data_source_block           ja48
_cod_depositor_comments
'Adding full bibliography for 7063018--7063034.cif.'
_cod_database_code               7063024
_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   0.631
_shelx_estimated_absorpt_t_max   0.765
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
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 . . .
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'
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 . . ?
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 . ?
