#------------------------------------------------------------------------------
#$Date: 2025-03-04 19:30:12 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298031 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/41/7134133.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_7134133
loop_
_publ_author_name
'Durfy, Connor S.'
'Huang, Michelle'
'Zurakowski, Joseph A.'
'Boyle, Paul D.'
'Drover, Marcus W.'
_publ_section_title
;
 Ring strain governs transmetalation behaviour at a tucked-in iron
 complex.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3323
_journal_page_last               3326
_journal_paper_doi               10.1039/d4cc06176d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C32 H58 Cl Fe P2 Rh'
_chemical_formula_sum            'C32 H58 Cl Fe P2 Rh'
_chemical_formula_weight         698.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-08-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.453(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.649(16)
_cell_length_b                   11.405(4)
_cell_length_c                   18.757(9)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    110
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.81
_cell_volume                     6526(5)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13009
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.042
_diffrn_reflns_theta_max         23.042
_diffrn_reflns_theta_min         2.303
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.822358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         13009
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+20.8304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9085
_reflns_number_total             13009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06176d3.cif
_cod_data_source_block           Complex_3
_cod_depositor_comments
'Adding full bibliography for 7134131--7134135.cif.'
_cod_original_cell_volume        6525(5)
_cod_database_code               7134133
_shelx_shelxl_version_number     2019/3
_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_max   0.963
_shelx_estimated_absorpt_t_min   0.740
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.69686
 0.30314
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C15(H15), C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B),
  C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Rh1 Rh 0.61588(2) 0.22247(5) 0.29948(3) 0.0229(2) Uani 1 1 d . . . . .
Fe1 Fe 0.63131(3) 0.44927(8) 0.45730(5) 0.0167(3) Uani 1 1 d . . . . .
Cl1 Cl 0.66485(6) 0.29016(15) 0.41272(8) 0.0194(4) Uani 1 1 d . . . . .
P1 P 0.69238(6) 0.48790(15) 0.54338(9) 0.0165(4) Uani 1 1 d . . . . .
P2 P 0.61739(6) 0.32891(16) 0.54193(9) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.5920(3) 0.3944(7) 0.2787(4) 0.040(2) Uani 1 1 d . . . . .
H1A H 0.607326 0.431580 0.244937 0.048 Uiso 1 1 calc R U . . .
H1B H 0.560556 0.389453 0.251670 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5959(3) 0.4742(6) 0.3429(4) 0.0269(18) Uani 1 1 d . . . . .
C3 C 0.6292(3) 0.5607(6) 0.3678(4) 0.0263(17) Uani 1 1 d . . . . .
C4 C 0.6190(2) 0.6239(6) 0.4270(3) 0.0184(16) Uani 1 1 d . . . . .
C5 C 0.5816(2) 0.5719(6) 0.4419(4) 0.0212(16) Uani 1 1 d . . . . .
C6 C 0.5670(2) 0.4781(6) 0.3892(4) 0.0248(17) Uani 1 1 d . . . . .
C7 C 0.6646(3) 0.5905(7) 0.3314(4) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.652283 0.637812 0.287090 0.060 Uiso 1 1 calc R U . . .
H7B H 0.677014 0.518123 0.317331 0.060 Uiso 1 1 calc R U . . .
H7C H 0.687711 0.635111 0.365923 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6396(2) 0.7375(6) 0.4592(4) 0.0258(18) Uani 1 1 d . . . . .
H8A H 0.627409 0.801982 0.425358 0.039 Uiso 1 1 calc R U . . .
H8B H 0.671357 0.733596 0.466142 0.039 Uiso 1 1 calc R U . . .
H8C H 0.633393 0.751176 0.506981 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5567(2) 0.6232(6) 0.4928(4) 0.0278(19) Uani 1 1 d . . . . .
H9A H 0.540115 0.691866 0.469313 0.042 Uiso 1 1 calc R U . . .
H9B H 0.577443 0.646766 0.539407 0.042 Uiso 1 1 calc R U . . .
H9C H 0.536483 0.564352 0.502797 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5253(2) 0.4086(7) 0.3776(4) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.501363 0.450536 0.343195 0.057 Uiso 1 1 calc R U . . .
H10B H 0.518332 0.398304 0.425048 0.057 Uiso 1 1 calc R U . . .
H10C H 0.529175 0.331574 0.356968 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5641(3) 0.1529(7) 0.2162(4) 0.0333(19) Uani 1 1 d . . . . .
H11 H 0.536551 0.200476 0.204142 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5970(3) 0.1940(7) 0.1854(4) 0.0303(19) Uani 1 1 d . . . . .
H12 H 0.588834 0.267415 0.155775 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6296(3) 0.1203(7) 0.1614(4) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.651376 0.172504 0.148321 0.047 Uiso 1 1 calc R U . . .
H13B H 0.614260 0.077019 0.116123 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6539(3) 0.0320(7) 0.2193(4) 0.0309(19) Uani 1 1 d . . . . .
H14A H 0.639222 -0.045114 0.208725 0.037 Uiso 1 1 calc R U . . .
H14B H 0.684180 0.022950 0.214644 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6560(2) 0.0668(6) 0.2984(4) 0.0237(17) Uani 1 1 d . . . . .
H15 H 0.686280 0.071244 0.332117 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6241(2) 0.0385(6) 0.3330(4) 0.0248(17) Uani 1 1 d . . . . .
H16 H 0.635245 0.025971 0.387547 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5828(3) -0.0292(7) 0.2966(4) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.590792 -0.111420 0.289314 0.041 Uiso 1 1 calc R U . . .
H17B H 0.563489 -0.030095 0.330397 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5575(3) 0.0206(8) 0.2230(4) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.525920 0.004628 0.215891 0.054 Uiso 1 1 calc R U . . .
H18B H 0.566807 -0.020111 0.183083 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7082(2) 0.3514(6) 0.5949(3) 0.0170(16) Uani 1 1 d . . . . .
H19A H 0.716300 0.290944 0.563051 0.020 Uiso 1 1 calc R U . . .
H19B H 0.733559 0.364758 0.638330 0.020 Uiso 1 1 calc R U . . .
C20 C 0.6677(2) 0.3126(6) 0.6198(3) 0.0172(16) Uani 1 1 d . . . . .
H20A H 0.665049 0.361098 0.662203 0.021 Uiso 1 1 calc R U . . .
H20B H 0.671061 0.229695 0.636079 0.021 Uiso 1 1 calc R U . . .
C21 C 0.7421(2) 0.5396(6) 0.5200(4) 0.0206(17) Uani 1 1 d . . . . .
H21A H 0.735867 0.617207 0.495809 0.025 Uiso 1 1 calc R U . . .
H21B H 0.765466 0.550883 0.566569 0.025 Uiso 1 1 calc R U . . .
C22 C 0.7596(2) 0.4591(6) 0.4697(4) 0.0234(17) Uani 1 1 d . . . . .
H22A H 0.735046 0.433930 0.427731 0.028 Uiso 1 1 calc R U . . .
H22B H 0.772409 0.388153 0.497631 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7943(2) 0.5194(6) 0.4399(4) 0.0272(18) Uani 1 1 d . . . . .
H23A H 0.804200 0.465805 0.406806 0.041 Uiso 1 1 calc R U . . .
H23B H 0.819304 0.541229 0.481220 0.041 Uiso 1 1 calc R U . . .
H23C H 0.781835 0.590047 0.412555 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6906(2) 0.5926(6) 0.6184(3) 0.0196(17) Uani 1 1 d . . . . .
H24A H 0.692444 0.673047 0.599645 0.024 Uiso 1 1 calc R U . . .
H24B H 0.661690 0.584922 0.628906 0.024 Uiso 1 1 calc R U . . .
C25 C 0.7262(2) 0.5791(6) 0.6914(3) 0.0219(17) Uani 1 1 d . . . . .
H25A H 0.721548 0.504482 0.715207 0.026 Uiso 1 1 calc R U . . .
H25B H 0.755213 0.574938 0.680909 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7264(2) 0.6795(7) 0.7447(4) 0.031(2) Uani 1 1 d . . . . .
H26A H 0.747882 0.663374 0.791920 0.046 Uiso 1 1 calc R U . . .
H26B H 0.697176 0.687363 0.752805 0.046 Uiso 1 1 calc R U . . .
H26C H 0.734183 0.752460 0.723721 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6057(2) 0.1725(6) 0.5199(4) 0.0188(16) Uani 1 1 d . . . . .
H27A H 0.629104 0.141405 0.499182 0.023 Uiso 1 1 calc R U . . .
H27B H 0.607805 0.130409 0.566901 0.023 Uiso 1 1 calc R U . . .
C28 C 0.5614(2) 0.1416(6) 0.4661(4) 0.0226(17) Uani 1 1 d . . . . .
H28A H 0.537971 0.188050 0.478672 0.027 Uiso 1 1 calc R U . . .
H28B H 0.561992 0.162344 0.415152 0.027 Uiso 1 1 calc R U . . .
C29 C 0.5513(2) 0.0109(6) 0.4696(4) 0.0285(19) Uani 1 1 d . . . . .
H29A H 0.524337 -0.007853 0.431360 0.043 Uiso 1 1 calc R U . . .
H29B H 0.547315 -0.007904 0.518391 0.043 Uiso 1 1 calc R U . . .
H29C H 0.575618 -0.035256 0.461229 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5764(2) 0.3649(6) 0.5920(4) 0.0198(17) Uani 1 1 d . . . . .
H30A H 0.585150 0.439392 0.618972 0.024 Uiso 1 1 calc R U . . .
H30B H 0.547974 0.378856 0.555150 0.024 Uiso 1 1 calc R U . . .
C31 C 0.5691(2) 0.2736(6) 0.6473(4) 0.0231(17) Uani 1 1 d . . . . .
H31A H 0.556633 0.201840 0.620009 0.028 Uiso 1 1 calc R U . . .
H31B H 0.597774 0.252650 0.681315 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5385(2) 0.3150(7) 0.6931(4) 0.0291(19) Uani 1 1 d . . . . .
H32A H 0.534381 0.251499 0.725783 0.044 Uiso 1 1 calc R U . . .
H32B H 0.510112 0.336991 0.659921 0.044 Uiso 1 1 calc R U . . .
H32C H 0.551490 0.383002 0.722891 0.044 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'
P P 0.1023 0.0942 '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'
Rh Rh -1.1178 0.9187 '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 Rh1 Cl1 88.9(2) . . ?
C1 Rh1 C15 159.7(3) . . ?
C1 Rh1 C16 163.5(3) . . ?
C11 Rh1 Cl1 167.0(2) . . ?
C11 Rh1 C1 92.5(3) . . ?
C11 Rh1 C15 91.5(3) . . ?
C11 Rh1 C16 82.0(3) . . ?
C12 Rh1 Cl1 154.0(2) . . ?
C12 Rh1 C1 87.9(3) . . ?
C12 Rh1 C11 39.1(3) . . ?
C12 Rh1 C15 82.7(3) . . ?
C12 Rh1 C16 97.2(3) . . ?
C15 Rh1 Cl1 91.72(19) . . ?
C15 Rh1 C16 36.6(3) . . ?
C16 Rh1 Cl1 93.15(19) . . ?
P1 Fe1 Cl1 91.36(7) . . ?
P1 Fe1 P2 84.42(8) . . ?
P2 Fe1 Cl1 88.39(8) . . ?
C2 Fe1 Cl1 84.98(19) . . ?
C2 Fe1 P1 145.3(2) . . ?
C2 Fe1 P2 129.8(2) . . ?
C3 Fe1 Cl1 96.0(2) . . ?
C3 Fe1 P1 107.5(2) . . ?
C3 Fe1 P2 167.2(2) . . ?
C3 Fe1 C2 39.2(3) . . ?
C3 Fe1 C6 66.5(3) . . ?
C4 Fe1 Cl1 135.03(19) . . ?
C4 Fe1 P1 94.1(2) . . ?
C4 Fe1 P2 136.6(2) . . ?
C4 Fe1 C2 65.9(3) . . ?
C4 Fe1 C3 40.1(3) . . ?
C4 Fe1 C6 66.9(3) . . ?
C5 Fe1 Cl1 150.07(19) . . ?
C5 Fe1 P1 116.9(2) . . ?
C5 Fe1 P2 103.2(2) . . ?
C5 Fe1 C2 66.3(3) . . ?
C5 Fe1 C3 67.5(3) . . ?
C5 Fe1 C4 40.0(3) . . ?
C5 Fe1 C6 40.4(3) . . ?
C6 Fe1 Cl1 110.8(2) . . ?
C6 Fe1 P1 157.3(2) . . ?
C6 Fe1 P2 100.6(2) . . ?
C6 Fe1 C2 38.8(3) . . ?
Fe1 Cl1 Rh1 108.36(7) . . ?
C19 P1 Fe1 106.3(2) . . ?
C19 P1 C21 105.5(3) . . ?
C19 P1 C24 101.9(3) . . ?
C21 P1 Fe1 121.9(2) . . ?
C21 P1 C24 100.1(3) . . ?
C24 P1 Fe1 119.0(2) . . ?
C20 P2 Fe1 109.3(2) . . ?
C27 P2 Fe1 120.1(2) . . ?
C27 P2 C20 99.1(3) . . ?
C30 P2 Fe1 121.8(2) . . ?
C30 P2 C20 101.2(3) . . ?
C30 P2 C27 101.7(3) . . ?
Rh1 C1 H1A 107.8 . . ?
Rh1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
C2 C1 Rh1 118.2(5) . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
C1 C2 Fe1 129.3(5) . . ?
C3 C2 Fe1 68.0(4) . . ?
C3 C2 C1 125.7(7) . . ?
C6 C2 Fe1 69.2(4) . . ?
C6 C2 C1 125.8(7) . . ?
C6 C2 C3 108.5(6) . . ?
C2 C3 Fe1 72.9(4) . . ?
C2 C3 C4 107.6(7) . . ?
C2 C3 C7 125.7(7) . . ?
C4 C3 Fe1 69.4(4) . . ?
C4 C3 C7 126.1(7) . . ?
C7 C3 Fe1 129.4(5) . . ?
C3 C4 Fe1 70.5(4) . . ?
C3 C4 C8 125.7(7) . . ?
C5 C4 Fe1 69.6(4) . . ?
C5 C4 C3 108.4(6) . . ?
C5 C4 C8 125.2(6) . . ?
C8 C4 Fe1 133.4(5) . . ?
C4 C5 Fe1 70.4(4) . . ?
C4 C5 C6 107.8(6) . . ?
C4 C5 C9 124.6(6) . . ?
C6 C5 Fe1 71.7(4) . . ?
C6 C5 C9 126.5(7) . . ?
C9 C5 Fe1 132.9(5) . . ?
C2 C6 Fe1 72.1(4) . . ?
C2 C6 C5 107.5(6) . . ?
C2 C6 C10 125.3(6) . . ?
C5 C6 Fe1 67.9(4) . . ?
C5 C6 C10 126.6(7) . . ?
C10 C6 Fe1 132.0(5) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Rh1 C11 H11 115.1 . . ?
C12 C11 Rh1 70.1(4) . . ?
C12 C11 H11 115.1 . . ?
C12 C11 C18 119.8(7) . . ?
C18 C11 Rh1 114.0(5) . . ?
C18 C11 H11 115.1 . . ?
Rh1 C12 H12 113.6 . . ?
C11 C12 Rh1 70.8(4) . . ?
C11 C12 H12 113.6 . . ?
C11 C12 C13 125.9(8) . . ?
C13 C12 Rh1 111.4(5) . . ?
C13 C12 H12 113.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C12 C13 C14 114.5(6) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.8(6) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
Rh1 C15 H15 114.5 . . ?
C14 C15 Rh1 110.3(5) . . ?
C14 C15 H15 114.5 . . ?
C16 C15 Rh1 71.7(4) . . ?
C16 C15 C14 123.6(7) . . ?
C16 C15 H15 114.5 . . ?
Rh1 C16 H16 114.5 . . ?
C15 C16 Rh1 71.7(4) . . ?
C15 C16 H16 114.5 . . ?
C15 C16 C17 124.1(6) . . ?
C17 C16 Rh1 109.7(5) . . ?
C17 C16 H16 114.5 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.7(7) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C11 C18 H18A 108.9 . . ?
C11 C18 H18B 108.9 . . ?
C17 C18 C11 113.4(7) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
P1 C19 H19A 110.6 . . ?
P1 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 P1 105.7(4) . . ?
C20 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
P2 C20 H20A 109.7 . . ?
P2 C20 H20B 109.7 . . ?
C19 C20 P2 109.9(4) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
P1 C21 H21A 108.4 . . ?
P1 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 P1 115.4(5) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.8(6) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 108.1 . . ?
P1 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 P1 116.7(5) . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.7(6) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27A 107.9 . . ?
P2 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 P2 117.6(5) . . ?
C28 C27 H27A 107.9 . . ?
C28 C27 H27B 107.9 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.2(6) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 108.1 . . ?
P2 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C31 C30 P2 116.7(5) . . ?
C31 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.8(6) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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
Rh1 Cl1 2.3990(19) . ?
Rh1 C1 2.100(8) . ?
Rh1 C11 2.096(7) . ?
Rh1 C12 2.088(7) . ?
Rh1 C15 2.185(7) . ?
Rh1 C16 2.186(7) . ?
Fe1 Cl1 2.365(2) . ?
Fe1 P1 2.208(2) . ?
Fe1 P2 2.230(2) . ?
Fe1 C2 2.158(7) . ?
Fe1 C3 2.093(7) . ?
Fe1 C4 2.079(7) . ?
Fe1 C5 2.068(7) . ?
Fe1 C6 2.120(7) . ?
P1 C19 1.831(7) . ?
P1 C21 1.841(7) . ?
P1 C24 1.857(6) . ?
P2 C20 1.861(6) . ?
P2 C27 1.846(7) . ?
P2 C30 1.841(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.489(10) . ?
C2 C3 1.427(10) . ?
C2 C6 1.420(10) . ?
C3 C4 1.431(9) . ?
C3 C7 1.499(10) . ?
C4 C5 1.418(10) . ?
C4 C8 1.503(9) . ?
C5 C6 1.447(9) . ?
C5 C9 1.507(9) . ?
C6 C10 1.504(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.399(10) . ?
C11 C18 1.533(11) . ?
C12 H12 1.0000 . ?
C12 C13 1.491(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.530(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(9) . ?
C15 H15 1.0000 . ?
C15 C16 1.374(10) . ?
C16 H16 1.0000 . ?
C16 C17 1.516(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.510(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.543(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.533(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.533(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.530(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.529(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.528(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 C1 C2 Fe1 9.5(11) . . . . ?
Rh1 C1 C2 C3 99.0(8) . . . . ?
Rh1 C1 C2 C6 -81.8(9) . . . . ?
Rh1 C11 C12 C13 103.0(7) . . . . ?
Rh1 C11 C18 C17 12.6(9) . . . . ?
Rh1 C12 C13 C14 30.6(9) . . . . ?
Rh1 C15 C16 C17 101.8(7) . . . . ?
Rh1 C16 C17 C18 29.0(8) . . . . ?
Fe1 P1 C19 C20 -53.6(4) . . . . ?
Fe1 P1 C21 C22 -57.8(6) . . . . ?
Fe1 P1 C24 C25 155.0(4) . . . . ?
Fe1 P2 C20 C19 -18.3(5) . . . . ?
Fe1 P2 C27 C28 -71.8(6) . . . . ?
Fe1 P2 C30 C31 178.5(4) . . . . ?
Fe1 C2 C3 C4 -61.1(4) . . . . ?
Fe1 C2 C3 C7 126.6(7) . . . . ?
Fe1 C2 C6 C5 58.8(4) . . . . ?
Fe1 C2 C6 C10 -129.3(7) . . . . ?
Fe1 C3 C4 C5 -59.4(5) . . . . ?
Fe1 C3 C4 C8 130.0(7) . . . . ?
Fe1 C4 C5 C6 -62.4(5) . . . . ?
Fe1 C4 C5 C9 129.2(7) . . . . ?
Fe1 C5 C6 C2 -61.5(5) . . . . ?
Fe1 C5 C6 C10 126.7(7) . . . . ?
P1 C19 C20 P2 44.2(5) . . . . ?
P1 C21 C22 C23 167.7(5) . . . . ?
P1 C24 C25 C26 171.0(5) . . . . ?
P2 C27 C28 C29 -164.5(5) . . . . ?
P2 C30 C31 C32 173.4(5) . . . . ?
C1 C2 C3 Fe1 -123.4(7) . . . . ?
C1 C2 C3 C4 175.5(6) . . . . ?
C1 C2 C3 C7 3.2(11) . . . . ?
C1 C2 C6 Fe1 124.1(7) . . . . ?
C1 C2 C6 C5 -177.0(6) . . . . ?
C1 C2 C6 C10 -5.1(11) . . . . ?
C2 C3 C4 Fe1 63.3(5) . . . . ?
C2 C3 C4 C5 3.8(8) . . . . ?
C2 C3 C4 C8 -166.7(6) . . . . ?
C3 C2 C6 Fe1 -56.5(5) . . . . ?
C3 C2 C6 C5 2.3(8) . . . . ?
C3 C2 C6 C10 174.2(6) . . . . ?
C3 C4 C5 Fe1 60.0(5) . . . . ?
C3 C4 C5 C6 -2.4(8) . . . . ?
C3 C4 C5 C9 -170.8(6) . . . . ?
C4 C5 C6 Fe1 61.6(5) . . . . ?
C4 C5 C6 C2 0.1(7) . . . . ?
C4 C5 C6 C10 -171.7(7) . . . . ?
C6 C2 C3 Fe1 57.3(5) . . . . ?
C6 C2 C3 C4 -3.8(8) . . . . ?
C6 C2 C3 C7 -176.1(6) . . . . ?
C7 C3 C4 Fe1 -124.4(7) . . . . ?
C7 C3 C4 C5 176.1(6) . . . . ?
C7 C3 C4 C8 5.5(11) . . . . ?
C8 C4 C5 Fe1 -129.4(6) . . . . ?
C8 C4 C5 C6 168.2(6) . . . . ?
C8 C4 C5 C9 -0.1(10) . . . . ?
C9 C5 C6 Fe1 -130.3(7) . . . . ?
C9 C5 C6 C2 168.1(6) . . . . ?
C9 C5 C6 C10 -3.6(11) . . . . ?
C11 C12 C13 C14 -50.6(10) . . . . ?
C12 C11 C18 C17 92.6(9) . . . . ?
C12 C13 C14 C15 -24.7(10) . . . . ?
C13 C14 C15 Rh1 6.9(8) . . . . ?
C13 C14 C15 C16 87.9(9) . . . . ?
C14 C15 C16 Rh1 -102.6(6) . . . . ?
C14 C15 C16 C17 -0.8(11) . . . . ?
C15 C16 C17 C18 -51.7(10) . . . . ?
C16 C17 C18 C11 -27.8(10) . . . . ?
C18 C11 C12 Rh1 -107.0(7) . . . . ?
C18 C11 C12 C13 -4.0(11) . . . . ?
C19 P1 C21 C22 63.1(5) . . . . ?
C19 P1 C24 C25 38.6(6) . . . . ?
C20 P2 C27 C28 169.6(5) . . . . ?
C20 P2 C30 C31 -60.2(6) . . . . ?
C21 P1 C19 C20 175.8(4) . . . . ?
C21 P1 C24 C25 -69.7(6) . . . . ?
C24 P1 C19 C20 71.7(5) . . . . ?
C24 P1 C21 C22 168.5(5) . . . . ?
C27 P2 C20 C19 108.2(5) . . . . ?
C27 P2 C30 C31 41.6(6) . . . . ?
C30 P2 C20 C19 -147.9(5) . . . . ?
C30 P2 C27 C28 66.1(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.69686
2 0.30314
