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#$Date: 2024-03-04 22:38:06 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063012.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_7063012
loop_
_publ_author_name
'Petrushina, Tatiana N.'
'Nelyubina, Yulia V.'
'Perekalin, Dmitry S.'
'Shvydkiy, Nikita V.'
_publ_section_title
;
 Catalytic activity of cyclobutadiene rhodium complexes in hydrosilylation
 and other transformations of alkynes
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3952
_journal_page_last               3956
_journal_paper_doi               10.1039/D3NJ05426H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C48 H50 P2 Rh, B F4'
_chemical_formula_sum            'C48 H50 B F4 P2 Rh'
_chemical_formula_weight         878.54
_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     dual
_audit_creation_date             2023-10-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-19 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7322(2)
_cell_length_b                   26.2556(5)
_cell_length_c                   14.7421(3)
_cell_measurement_reflns_used    6511
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.37
_cell_volume                     4131.01(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51256
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.060
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0776 before and 0.0383 after correction.
The Ratio of minimum to maximum transmission is 0.8157.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0162P)²+2.7780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7183
_reflns_number_total             9965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05426h2.cif
_cod_data_source_block           CbRh(PPh3)2+
_cod_depositor_comments
'Adding full bibliography for 7063011--7063012.cif.'
_cod_database_code               7063012
_shelxl_version_number           2014/6
_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   0.948
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Rh1 Rh 0.36381(2) 0.36921(2) 0.17783(2) 0.01269(6) Uani 1 1 d . . . . .
P1 P 0.42876(7) 0.42709(3) 0.29522(5) 0.01288(16) Uani 1 1 d . . . . .
P2 P 0.17366(7) 0.33749(3) 0.22639(5) 0.01375(16) Uani 1 1 d . . . . .
C1 C 0.4796(3) 0.38750(11) 0.0736(2) 0.0148(6) Uani 1 1 d . . . . .
C2 C 0.3575(3) 0.36861(11) 0.03180(19) 0.0141(6) Uani 1 1 d . . . . .
C3 C 0.3851(3) 0.31850(11) 0.06656(19) 0.0139(6) Uani 1 1 d . . . . .
C4 C 0.5080(3) 0.33698(11) 0.1069(2) 0.0165(6) Uani 1 1 d . . . . .
C5 C 0.5571(3) 0.43239(11) 0.0548(2) 0.0180(7) Uani 1 1 d . . . . .
H5A H 0.6355 0.4324 0.0967 0.022 Uiso 1 1 calc R U . . .
H5B H 0.5107 0.4641 0.0650 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5881(3) 0.43011(12) -0.0444(2) 0.0209(7) Uani 1 1 d . . . . .
H6A H 0.5103 0.4317 -0.0856 0.031 Uiso 1 1 calc R U . . .
H6B H 0.6319 0.3982 -0.0544 0.031 Uiso 1 1 calc R U . . .
H6C H 0.6418 0.4590 -0.0564 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2583(3) 0.38920(11) -0.0365(2) 0.0173(7) Uani 1 1 d . . . . .
H7A H 0.1783 0.3719 -0.0282 0.021 Uiso 1 1 calc R U . . .
H7B H 0.2801 0.3807 -0.0983 0.021 Uiso 1 1 calc R U . . .
C8 C 0.2385(3) 0.44674(11) -0.0310(2) 0.0216(7) Uani 1 1 d . . . . .
H8A H 0.1664 0.4566 -0.0737 0.032 Uiso 1 1 calc R U . . .
H8B H 0.3136 0.4644 -0.0469 0.032 Uiso 1 1 calc R U . . .
H8C H 0.2227 0.4560 0.0312 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3330(3) 0.26740(11) 0.0387(2) 0.0169(6) Uani 1 1 d . . . . .
H9A H 0.2411 0.2675 0.0407 0.020 Uiso 1 1 calc R U . . .
H9B H 0.3695 0.2412 0.0819 0.020 Uiso 1 1 calc R U . . .
C10 C 0.3628(3) 0.25406(11) -0.0581(2) 0.0205(7) Uani 1 1 d . . . . .
H10A H 0.3227 0.2789 -0.1014 0.031 Uiso 1 1 calc R U . . .
H10B H 0.3309 0.2199 -0.0743 0.031 Uiso 1 1 calc R U . . .
H10C H 0.4537 0.2548 -0.0605 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6227(3) 0.31119(12) 0.1504(2) 0.0240(8) Uani 1 1 d . . . . .
H11A H 0.6008 0.2899 0.2017 0.029 Uiso 1 1 calc R U . . .
H11B H 0.6841 0.3371 0.1751 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6813(3) 0.27799(13) 0.0815(2) 0.0294(8) Uani 1 1 d . . . . .
H12A H 0.6990 0.2988 0.0292 0.044 Uiso 1 1 calc R U . . .
H12B H 0.6231 0.2506 0.0608 0.044 Uiso 1 1 calc R U . . .
H12C H 0.7596 0.2632 0.1102 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4992(3) 0.39215(11) 0.39420(19) 0.0134(6) Uani 1 1 d . . . . .
C14 C 0.5078(3) 0.33949(11) 0.3875(2) 0.0171(7) Uani 1 1 d . . . . .
H14 H 0.4714 0.3228 0.3340 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5688(3) 0.31109(12) 0.4576(2) 0.0192(7) Uani 1 1 d . . . . .
H15 H 0.5737 0.2751 0.4522 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6227(3) 0.33506(12) 0.5355(2) 0.0227(7) Uani 1 1 d . . . . .
H16 H 0.6638 0.3156 0.5840 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6166(3) 0.38776(12) 0.5426(2) 0.0219(7) Uani 1 1 d . . . . .
H17 H 0.6541 0.4042 0.5960 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5561(3) 0.41649(12) 0.4723(2) 0.0184(7) Uani 1 1 d . . . . .
H18 H 0.5534 0.4525 0.4771 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5537(3) 0.47380(11) 0.28432(19) 0.0146(6) Uani 1 1 d . . . . .
C20 C 0.6733(3) 0.45542(12) 0.2743(2) 0.0186(7) Uani 1 1 d . . . . .
H20 H 0.6865 0.4198 0.2700 0.022 Uiso 1 1 calc R U . . .
C21 C 0.7730(3) 0.48856(12) 0.2708(2) 0.0219(7) Uani 1 1 d . . . . .
H21 H 0.8542 0.4755 0.2642 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7548(3) 0.54094(12) 0.2767(2) 0.0229(7) Uani 1 1 d . . . . .
H22 H 0.8229 0.5638 0.2739 0.027 Uiso 1 1 calc R U . . .
C23 C 0.6370(3) 0.55909(12) 0.2868(2) 0.0251(8) Uani 1 1 d . . . . .
H23 H 0.6243 0.5948 0.2913 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5357(3) 0.52614(11) 0.2904(2) 0.0199(7) Uani 1 1 d . . . . .
H24 H 0.4547 0.5394 0.2970 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3020(3) 0.46613(11) 0.3305(2) 0.0162(6) Uani 1 1 d . . . . .
C26 C 0.2326(3) 0.49445(12) 0.2626(2) 0.0204(7) Uani 1 1 d . . . . .
H26 H 0.2549 0.4935 0.2019 0.024 Uiso 1 1 calc R U . . .
C27 C 0.1316(3) 0.52397(12) 0.2822(3) 0.0283(8) Uani 1 1 d . . . . .
H27 H 0.0861 0.5437 0.2359 0.034 Uiso 1 1 calc R U . . .
C28 C 0.0980(3) 0.52421(13) 0.3704(2) 0.0286(8) Uani 1 1 d . . . . .
H28 H 0.0280 0.5438 0.3843 0.034 Uiso 1 1 calc R U . . .
C29 C 0.1646(3) 0.49660(13) 0.4380(2) 0.0280(8) Uani 1 1 d . . . . .
H29 H 0.1408 0.4973 0.4983 0.034 Uiso 1 1 calc R U . . .
C30 C 0.2669(3) 0.46756(12) 0.4187(2) 0.0206(7) Uani 1 1 d . . . . .
H30 H 0.3129 0.4486 0.4659 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1599(3) 0.26848(11) 0.23979(19) 0.0152(6) Uani 1 1 d . . . . .
C32 C 0.0435(3) 0.24649(11) 0.2477(2) 0.0179(7) Uani 1 1 d . . . . .
H32 H -0.0294 0.2672 0.2420 0.021 Uiso 1 1 calc R U . . .
C33 C 0.0325(3) 0.19471(12) 0.2638(2) 0.0198(7) Uani 1 1 d . . . . .
H33 H -0.0473 0.1800 0.2686 0.024 Uiso 1 1 calc R U . . .
C34 C 0.1396(3) 0.16467(12) 0.2726(2) 0.0187(7) Uani 1 1 d . . . . .
H34 H 0.1327 0.1292 0.2833 0.022 Uiso 1 1 calc R U . . .
C35 C 0.2559(3) 0.18589(11) 0.2661(2) 0.0178(7) Uani 1 1 d . . . . .
H35 H 0.3287 0.1651 0.2729 0.021 Uiso 1 1 calc R U . . .
C36 C 0.2664(3) 0.23804(11) 0.24949(19) 0.0152(6) Uani 1 1 d . . . . .
H36 H 0.3464 0.2527 0.2448 0.018 Uiso 1 1 calc R U . . .
C37 C 0.0558(3) 0.35467(11) 0.1333(2) 0.0145(6) Uani 1 1 d . . . . .
C38 C 0.0228(3) 0.40585(12) 0.1207(2) 0.0206(7) Uani 1 1 d . . . . .
H38 H 0.0531 0.4302 0.1653 0.025 Uiso 1 1 calc R U . . .
C39 C -0.0533(3) 0.42148(13) 0.0445(2) 0.0252(8) Uani 1 1 d . . . . .
H39 H -0.0771 0.4562 0.0376 0.030 Uiso 1 1 calc R U . . .
C40 C -0.0947(3) 0.38637(13) -0.0220(2) 0.0263(8) Uani 1 1 d . . . . .
H40 H -0.1443 0.3973 -0.0756 0.032 Uiso 1 1 calc R U . . .
C41 C -0.0641(3) 0.33521(13) -0.0107(2) 0.0238(7) Uani 1 1 d . . . . .
H41 H -0.0932 0.3111 -0.0561 0.029 Uiso 1 1 calc R U . . .
C42 C 0.0093(3) 0.31947(12) 0.0677(2) 0.0177(7) Uani 1 1 d . . . . .
H42 H 0.0280 0.2843 0.0765 0.021 Uiso 1 1 calc R U . . .
C43 C 0.1055(3) 0.35642(10) 0.3301(2) 0.0156(6) Uani 1 1 d . . . . .
C44 C 0.1768(3) 0.34597(11) 0.4133(2) 0.0199(7) Uani 1 1 d . . . . .
H44 H 0.2602 0.3339 0.4134 0.024 Uiso 1 1 calc R U . . .
C45 C 0.1267(3) 0.35312(12) 0.4951(2) 0.0243(8) Uani 1 1 d . . . . .
H45 H 0.1752 0.3455 0.5511 0.029 Uiso 1 1 calc R U . . .
C46 C 0.0056(3) 0.37147(12) 0.4951(2) 0.0281(8) Uani 1 1 d . . . . .
H46 H -0.0293 0.3760 0.5512 0.034 Uiso 1 1 calc R U . . .
C47 C -0.0644(3) 0.38317(12) 0.4138(2) 0.0272(8) Uani 1 1 d . . . . .
H47 H -0.1465 0.3966 0.4141 0.033 Uiso 1 1 calc R U . . .
C48 C -0.0151(3) 0.37530(12) 0.3316(2) 0.0225(7) Uani 1 1 d . . . . .
H48 H -0.0643 0.3829 0.2759 0.027 Uiso 1 1 calc R U . . .
F1 F 0.71700(17) 0.16839(7) 0.24391(13) 0.0274(4) Uani 1 1 d . . . . .
F2 F 0.54448(17) 0.12761(7) 0.28489(13) 0.0288(4) Uani 1 1 d . . . . .
F3 F 0.58085(19) 0.21018(7) 0.32655(13) 0.0326(5) Uani 1 1 d . . . . .
F4 F 0.52332(18) 0.19045(8) 0.17926(13) 0.0318(5) Uani 1 1 d . . . . .
B1 B 0.5926(3) 0.17397(14) 0.2587(2) 0.0190(8) 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'
F F 0.0171 0.0103 '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'
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
P1 Rh1 P2 101.63(3) . . ?
C1 Rh1 P1 103.57(8) . . ?
C1 Rh1 P2 151.47(8) . . ?
C1 Rh1 C2 40.32(10) . . ?
C1 Rh1 C3 58.05(11) . . ?
C1 Rh1 C4 39.37(11) . . ?
C2 Rh1 P1 135.88(8) . . ?
C2 Rh1 P2 111.17(8) . . ?
C3 Rh1 P1 156.47(8) . . ?
C3 Rh1 P2 100.16(8) . . ?
C3 Rh1 C2 38.98(11) . . ?
C4 Rh1 P1 116.29(8) . . ?
C4 Rh1 P2 134.22(8) . . ?
C4 Rh1 C2 56.84(11) . . ?
C4 Rh1 C3 40.25(11) . . ?
C13 P1 Rh1 109.28(10) . . ?
C13 P1 C19 99.28(13) . . ?
C13 P1 C25 108.32(14) . . ?
C19 P1 Rh1 121.97(10) . . ?
C25 P1 Rh1 113.64(10) . . ?
C25 P1 C19 102.89(14) . . ?
C31 P2 Rh1 117.36(10) . . ?
C31 P2 C43 97.74(13) . . ?
C37 P2 Rh1 103.64(10) . . ?
C37 P2 C31 105.59(13) . . ?
C37 P2 C43 104.78(14) . . ?
C43 P2 Rh1 125.86(10) . . ?
C2 C1 Rh1 70.46(16) . . ?
C2 C1 C5 132.8(3) . . ?
C4 C1 Rh1 70.39(17) . . ?
C4 C1 C2 88.8(2) . . ?
C4 C1 C5 134.0(3) . . ?
C5 C1 Rh1 134.0(2) . . ?
C1 C2 Rh1 69.22(16) . . ?
C1 C2 C4 44.82(16) . . ?
C1 C2 C7 134.6(3) . . ?
C3 C2 Rh1 70.38(16) . . ?
C3 C2 C1 91.0(2) . . ?
C3 C2 C4 46.24(16) . . ?
C3 C2 C7 133.0(3) . . ?
C4 C2 Rh1 61.21(12) . . ?
C7 C2 Rh1 128.3(2) . . ?
C7 C2 C4 170.4(2) . . ?
C2 C3 Rh1 70.63(16) . . ?
C2 C3 C4 89.1(2) . . ?
C2 C3 C9 132.0(3) . . ?
C4 C3 Rh1 69.45(16) . . ?
C4 C3 C9 134.5(3) . . ?
C9 C3 Rh1 134.5(2) . . ?
C1 C4 Rh1 70.24(17) . . ?
C1 C4 C2 46.36(16) . . ?
C1 C4 C3 91.0(2) . . ?
C1 C4 C11 134.7(3) . . ?
C2 C4 Rh1 61.95(12) . . ?
C3 C4 Rh1 70.30(16) . . ?
C3 C4 C2 44.66(16) . . ?
C3 C4 C11 133.6(3) . . ?
C11 C4 Rh1 125.4(2) . . ?
C11 C4 C2 172.5(3) . . ?
C1 C5 H5A 109.8 . . ?
C1 C5 H5B 109.8 . . ?
C1 C5 C6 109.2(2) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 108.6 . . ?
C2 C7 H7B 108.6 . . ?
C2 C7 C8 114.7(3) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 C10 110.6(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 C12 110.7(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 118.0(2) . . ?
C14 C13 C18 119.1(3) . . ?
C18 C13 P1 122.6(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C20 C19 P1 117.8(2) . . ?
C24 C19 P1 123.1(2) . . ?
C24 C19 C20 119.0(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.7(3) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 P1 116.9(2) . . ?
C30 C25 P1 124.4(2) . . ?
C30 C25 C26 118.6(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P2 120.2(2) . . ?
C36 C31 P2 120.4(2) . . ?
C36 C31 C32 119.2(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.1(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P2 118.9(2) . . ?
C42 C37 P2 121.9(2) . . ?
C42 C37 C38 118.7(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(3) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.7(3) . . ?
C41 C42 H42 119.7 . . ?
C44 C43 P2 116.6(2) . . ?
C48 C43 P2 124.4(2) . . ?
C48 C43 C44 118.7(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.9(3) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(3) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 120.6(3) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
F1 B1 F2 110.1(3) . . ?
F1 B1 F3 110.3(3) . . ?
F1 B1 F4 109.9(3) . . ?
F2 B1 F3 109.4(3) . . ?
F4 B1 F2 108.9(3) . . ?
F4 B1 F3 108.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.3529(8) . ?
Rh1 P2 2.3827(8) . ?
Rh1 C1 2.130(3) . ?
Rh1 C2 2.147(3) . ?
Rh1 C3 2.143(3) . ?
Rh1 C4 2.132(3) . ?
P1 C13 1.819(3) . ?
P1 C19 1.837(3) . ?
P1 C25 1.822(3) . ?
P2 C31 1.830(3) . ?
P2 C37 1.823(3) . ?
P2 C43 1.832(3) . ?
C1 C2 1.474(4) . ?
C1 C4 1.436(4) . ?
C1 C5 1.485(4) . ?
C2 C3 1.432(4) . ?
C2 C4 2.036(4) . ?
C2 C7 1.488(4) . ?
C3 C4 1.471(4) . ?
C3 C9 1.495(4) . ?
C4 C11 1.490(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.534(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.529(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.535(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.390(4) . ?
C13 C18 1.400(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 C24 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(4) . ?
C25 C30 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(4) . ?
C31 C36 1.389(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C42 1.392(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(4) . ?
C43 C48 1.388(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(4) . ?
C48 H48 0.9500 . ?
F1 B1 1.382(4) . ?
F2 B1 1.393(4) . ?
F3 B1 1.396(4) . ?
F4 B1 1.389(4) . ?
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 P1 C13 C14 1.5(3) . . . . ?
Rh1 P1 C13 C18 174.6(2) . . . . ?
Rh1 P1 C19 C20 -62.7(3) . . . . ?
Rh1 P1 C19 C24 120.8(2) . . . . ?
Rh1 P1 C25 C26 -55.8(3) . . . . ?
Rh1 P1 C25 C30 121.0(2) . . . . ?
Rh1 P2 C31 C32 -165.6(2) . . . . ?
Rh1 P2 C31 C36 19.6(3) . . . . ?
Rh1 P2 C37 C38 -71.0(3) . . . . ?
Rh1 P2 C37 C42 100.8(3) . . . . ?
Rh1 P2 C43 C44 -62.3(3) . . . . ?
Rh1 P2 C43 C48 124.5(2) . . . . ?
Rh1 C1 C2 C3 -68.52(17) . . . . ?
Rh1 C1 C2 C4 -69.58(17) . . . . ?
Rh1 C1 C2 C7 123.9(3) . . . . ?
Rh1 C1 C4 C2 69.65(16) . . . . ?
Rh1 C1 C4 C3 68.62(17) . . . . ?
Rh1 C1 C4 C11 -120.7(4) . . . . ?
Rh1 C1 C5 C6 -163.5(2) . . . . ?
Rh1 C2 C3 C4 -68.49(16) . . . . ?
Rh1 C2 C3 C9 133.2(3) . . . . ?
Rh1 C2 C7 C8 62.5(4) . . . . ?
Rh1 C3 C4 C1 -68.56(17) . . . . ?
Rh1 C3 C4 C2 -69.62(16) . . . . ?
Rh1 C3 C4 C11 120.6(4) . . . . ?
Rh1 C3 C9 C10 169.2(2) . . . . ?
Rh1 C4 C11 C12 161.0(2) . . . . ?
P1 C13 C14 C15 175.0(2) . . . . ?
P1 C13 C18 C17 -175.0(2) . . . . ?
P1 C19 C20 C21 -176.5(2) . . . . ?
P1 C19 C24 C23 176.2(2) . . . . ?
P1 C25 C26 C27 177.8(2) . . . . ?
P1 C25 C30 C29 -176.7(2) . . . . ?
P2 C31 C32 C33 -175.8(2) . . . . ?
P2 C31 C36 C35 175.5(2) . . . . ?
P2 C37 C38 C39 171.4(3) . . . . ?
P2 C37 C42 C41 -169.1(2) . . . . ?
P2 C43 C44 C45 -172.0(2) . . . . ?
P2 C43 C48 C47 172.5(2) . . . . ?
C1 C2 C3 Rh1 67.46(16) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C1 C2 C3 C9 -159.4(3) . . . . ?
C1 C2 C7 C8 -35.8(5) . . . . ?
C1 C4 C11 C12 -102.2(4) . . . . ?
C2 C1 C4 Rh1 -69.65(16) . . . . ?
C2 C1 C4 C3 -1.0(2) . . . . ?
C2 C1 C4 C11 169.7(4) . . . . ?
C2 C1 C5 C6 -58.4(4) . . . . ?
C2 C3 C4 Rh1 69.62(16) . . . . ?
C2 C3 C4 C1 1.1(2) . . . . ?
C2 C3 C4 C11 -169.8(4) . . . . ?
C2 C3 C9 C10 64.1(4) . . . . ?
C3 C2 C7 C8 161.3(3) . . . . ?
C3 C4 C11 C12 65.0(5) . . . . ?
C4 C1 C2 Rh1 69.58(17) . . . . ?
C4 C1 C2 C3 1.1(2) . . . . ?
C4 C1 C2 C7 -166.5(3) . . . . ?
C4 C1 C5 C6 90.1(4) . . . . ?
C4 C2 C3 Rh1 68.49(16) . . . . ?
C4 C2 C3 C9 -158.4(4) . . . . ?
C4 C3 C9 C10 -84.7(4) . . . . ?
C5 C1 C2 Rh1 -132.5(3) . . . . ?
C5 C1 C2 C3 159.0(3) . . . . ?
C5 C1 C2 C4 157.9(4) . . . . ?
C5 C1 C2 C7 -8.6(6) . . . . ?
C5 C1 C4 Rh1 132.9(4) . . . . ?
C5 C1 C4 C2 -157.5(4) . . . . ?
C5 C1 C4 C3 -158.5(3) . . . . ?
C5 C1 C4 C11 12.2(6) . . . . ?
C7 C2 C3 Rh1 -124.6(3) . . . . ?
C7 C2 C3 C4 166.9(3) . . . . ?
C7 C2 C3 C9 8.5(6) . . . . ?
C9 C3 C4 Rh1 -133.0(4) . . . . ?
C9 C3 C4 C1 158.5(3) . . . . ?
C9 C3 C4 C2 157.4(4) . . . . ?
C9 C3 C4 C11 -12.4(6) . . . . ?
C13 P1 C19 C20 57.0(3) . . . . ?
C13 P1 C19 C24 -119.5(3) . . . . ?
C13 P1 C25 C26 -177.4(2) . . . . ?
C13 P1 C25 C30 -0.6(3) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C13 C18 C17 -2.0(5) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C13 1.0(5) . . . . ?
C18 C13 C14 C15 1.7(5) . . . . ?
C19 P1 C13 C14 -127.2(3) . . . . ?
C19 P1 C13 C18 45.9(3) . . . . ?
C19 P1 C25 C26 78.1(3) . . . . ?
C19 P1 C25 C30 -105.1(3) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C19 C24 C23 -0.2(5) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C19 0.4(5) . . . . ?
C24 C19 C20 C21 0.2(5) . . . . ?
C25 P1 C13 C14 125.8(3) . . . . ?
C25 P1 C13 C18 -61.1(3) . . . . ?
C25 P1 C19 C20 168.4(2) . . . . ?
C25 P1 C19 C24 -8.1(3) . . . . ?
C25 C26 C27 C28 -1.5(5) . . . . ?
C26 C25 C30 C29 0.1(5) . . . . ?
C26 C27 C28 C29 1.3(5) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C25 -0.3(5) . . . . ?
C30 C25 C26 C27 0.8(5) . . . . ?
C31 P2 C37 C38 165.0(2) . . . . ?
C31 P2 C37 C42 -23.2(3) . . . . ?
C31 P2 C43 C44 69.8(2) . . . . ?
C31 P2 C43 C48 -103.4(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
C36 C31 C32 C33 -0.9(4) . . . . ?
C37 P2 C31 C32 -50.7(3) . . . . ?
C37 P2 C31 C36 134.5(2) . . . . ?
C37 P2 C43 C44 178.3(2) . . . . ?
C37 P2 C43 C48 5.0(3) . . . . ?
C37 C38 C39 C40 -1.9(5) . . . . ?
C38 C37 C42 C41 2.6(5) . . . . ?
C38 C39 C40 C41 2.5(5) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C40 C41 C42 C37 -2.1(5) . . . . ?
C42 C37 C38 C39 -0.6(5) . . . . ?
C43 P2 C31 C32 57.1(3) . . . . ?
C43 P2 C31 C36 -117.8(2) . . . . ?
C43 P2 C37 C38 62.4(3) . . . . ?
C43 P2 C37 C42 -125.8(3) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?
C44 C43 C48 C47 -0.6(5) . . . . ?
C44 C45 C46 C47 -0.8(5) . . . . ?
C45 C46 C47 C48 1.7(5) . . . . ?
C46 C47 C48 C43 -1.0(5) . . . . ?
C48 C43 C44 C45 1.6(4) . . . . ?
