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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/7/06/30/7063028.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_7063028
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 H43 B Cl4 Fe O2 P Sb'
_chemical_formula_sum            'C40 H43 B Cl4 Fe O2 P Sb'
_chemical_formula_weight         916.92
_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                106.166(2)
_cell_angle_beta                 91.615(2)
_cell_angle_gamma                109.122(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7600(5)
_cell_length_b                   14.2166(7)
_cell_length_c                   15.6102(8)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.40
_cell_volume                     1948.46(17)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0241
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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            45043
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         1.370
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.74
_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    1.563
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0186
_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)+(0.0196P)²+1.0818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8553
_reflns_number_total             8920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00349g3.cif
_cod_data_source_block           ja110
_cod_depositor_comments
'Adding full bibliography for 7063018--7063034.cif.'
_cod_database_code               7063028
_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   0.615
_shelx_estimated_absorpt_t_max   0.871
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 0.34339(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 . . . . .
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'
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) . . ?
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) . ?
