#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:07:11 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063034.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_7063034
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         '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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 97.8240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8312(5)
_cell_length_b                   12.9337(5)
_cell_length_c                   30.5249(10)
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.35
_cell_volume                     4627.5(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (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 2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON III'
_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  0.0158
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            61952
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.504
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         10596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0148P)²+5.8255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10397
_reflns_number_total             10596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00349g3.cif
_cod_data_source_block           ja15
_cod_depositor_comments
'Adding full bibliography for 7063018--7063034.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063034
_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   0.622
_shelx_estimated_absorpt_t_max   0.748
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'
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
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'
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) . . ?
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) . ?
