#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:07:11 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063019.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_7063019
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 Fe P Sb'
_chemical_formula_sum            'C34 H43 B Fe P Sb'
_chemical_formula_weight         671.06
_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                100.9860(10)
_cell_angle_beta                 90.3130(10)
_cell_angle_gamma                92.6520(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5644(3)
_cell_length_b                   13.3295(5)
_cell_length_c                   15.4143(6)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.69
_cell_volume                     1523.94(10)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0436
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.86
_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            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+0.3626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5684
_reflns_number_total             7001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00349g3.cif
_cod_data_source_block           ja47
_cod_depositor_comments
'Adding full bibliography for 7063018--7063034.cif.'
_cod_database_code               7063019
_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   0.762
_shelx_estimated_absorpt_t_max   0.958
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 0.58330(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 . . .
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'
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 . . ?
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 . ?
