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#$Date: 2023-05-05 04:48:38 +0300 (Fri, 05 May 2023) $
#$Revision: 283251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712235.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_7712235
loop_
_publ_author_name
'Eusamio, Javier'
'Medina, Yaiza M.'
'Córdoba, Javier C'
'Vidal-Ferran, Anton'
'Sainz, Daniel'
'Gutiérrez, Albert'
'Font-Bardia, Mercè'
'Grabulosa, Arnald'
_publ_section_title
;
 Rhodium and ruthenium complexes of methylene-bridged,
 P-stereogenic, unsymmetrical diphosphanes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2424
_journal_page_last               2439
_journal_paper_doi               10.1039/d2dt04026c
_journal_volume                  52
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C50 H60 P4 Rh, B F4, C4 H8 O'
_chemical_formula_sum            'C54 H68 B F4 O P4 Rh'
_chemical_formula_weight         1046.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.936(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6831(15)
_cell_length_b                   14.2537(13)
_cell_length_c                   22.935(3)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.53
_cell_volume                     5089.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            101745
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_min         1.937
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 10315 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         30408
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0365
_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)+(0.0229P)²+3.3653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                25769
_reflns_number_total             30408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04026c2.cif
_cod_data_source_block           Rh(BiphiPr)2
_cod_depositor_comments
'Adding full bibliography for 7712233--7712235.cif.'
_cod_original_cell_volume        5089.5(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7712235
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Rh1 Rh 0.22742(2) 0.43829(2) 0.89117(2) 0.01384(6) Uani 1 1 d . . . . .
P1 P 0.31091(7) 0.57278(8) 0.88760(4) 0.0153(2) Uani 1 1 d . . . . .
P2 P 0.27413(7) 0.33063(7) 0.82772(5) 0.0151(2) Uani 1 1 d . . . . .
P3 P 0.14187(7) 0.30816(7) 0.89272(5) 0.0154(2) Uani 1 1 d . . . . .
P4 P 0.18067(7) 0.54477(8) 0.95543(5) 0.0171(2) Uani 1 1 d . . . . .
C1 C 0.4223(2) 0.5721(3) 0.92080(16) 0.0176(8) Uani 1 1 d . . . . .
C2 C 0.4542(2) 0.4835(3) 0.93905(16) 0.0212(7) Uani 1 1 d . . . . .
H2 H 0.417394 0.430407 0.933812 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5382(3) 0.4717(3) 0.96452(17) 0.0254(8) Uani 1 1 d . . . . .
H3 H 0.559079 0.411067 0.976080 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5913(2) 0.5492(3) 0.97291(16) 0.0251(8) Uani 1 1 d . . . . .
H4 H 0.648382 0.542450 0.991665 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5613(2) 0.6360(3) 0.95404(17) 0.0231(8) Uani 1 1 d . . . . .
H5 H 0.598901 0.688336 0.959548 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4777(2) 0.6501(3) 0.92713(16) 0.0197(7) Uani 1 1 d . . . . .
C7 C 0.4554(2) 0.7460(3) 0.90454(16) 0.0217(7) Uani 1 1 d . . . . .
C8 C 0.3933(3) 0.8020(3) 0.92574(19) 0.0271(8) Uani 1 1 d . . . . .
H8 H 0.361347 0.778080 0.955081 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3776(3) 0.8921(3) 0.9046(2) 0.0327(10) Uani 1 1 d . . . . .
H9 H 0.333510 0.928404 0.918669 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4250(4) 0.9299(3) 0.8635(2) 0.0416(11) Uani 1 1 d . . . . .
H10 H 0.414846 0.992324 0.849891 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4874(4) 0.8754(3) 0.8423(2) 0.0501(14) Uani 1 1 d . . . . .
H11 H 0.520292 0.900427 0.813775 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5024(3) 0.7845(3) 0.8626(2) 0.0370(11) Uani 1 1 d . . . . .
H12 H 0.545339 0.747785 0.847522 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3137(2) 0.6340(2) 0.81844(16) 0.0166(7) Uani 1 1 d . . . . .
C14 C 0.2470(2) 0.6923(3) 0.79529(17) 0.0231(8) Uani 1 1 d . . . . .
H14 H 0.201361 0.706096 0.817677 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2468(3) 0.7305(3) 0.7393(2) 0.0306(9) Uani 1 1 d . . . . .
H15 H 0.201564 0.771264 0.724013 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3117(3) 0.7095(3) 0.70601(18) 0.0306(9) Uani 1 1 d . . . . .
H16 H 0.310654 0.734436 0.667516 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3787(3) 0.6518(3) 0.72900(17) 0.0293(9) Uani 1 1 d . . . . .
H17 H 0.424131 0.638083 0.706433 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3796(2) 0.6140(3) 0.78468(17) 0.0235(8) Uani 1 1 d . . . . .
H18 H 0.425455 0.574086 0.799984 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2504(2) 0.3506(3) 0.74887(16) 0.0177(7) Uani 1 1 d . . . . .
C20 C 0.2290(2) 0.4423(3) 0.73238(16) 0.0211(7) Uani 1 1 d . . . . .
H20 H 0.228697 0.489213 0.761800 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2082(2) 0.4667(3) 0.67389(18) 0.0233(8) Uani 1 1 d . . . . .
H21 H 0.194737 0.529933 0.663294 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2072(3) 0.3986(3) 0.63134(18) 0.0239(8) Uani 1 1 d . . . . .
H22 H 0.192446 0.414592 0.591170 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2277(3) 0.3068(3) 0.64699(16) 0.0249(8) Uani 1 1 d . . . . .
H23 H 0.226387 0.260358 0.617200 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2501(2) 0.2809(3) 0.70556(16) 0.0190(7) Uani 1 1 d . . . . .
C25 C 0.2721(3) 0.1801(3) 0.71763(16) 0.0212(7) Uani 1 1 d . . . . .
C26 C 0.2072(3) 0.1121(3) 0.71563(18) 0.0283(9) Uani 1 1 d . . . . .
H26 H 0.148614 0.130727 0.708980 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2277(4) 0.0182(4) 0.7233(2) 0.0338(12) Uani 1 1 d . . . . .
H27 H 0.183164 -0.026902 0.723484 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3119(3) -0.0103(3) 0.73051(19) 0.0353(10) Uani 1 1 d . . . . .
H28 H 0.325459 -0.075158 0.734456 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3769(3) 0.0557(3) 0.73206(18) 0.0319(9) Uani 1 1 d . . . . .
H29 H 0.435285 0.036198 0.737265 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3569(3) 0.1507(3) 0.72600(17) 0.0264(8) Uani 1 1 d . . . . .
H30 H 0.401794 0.195691 0.727618 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3851(3) 0.2922(3) 0.84022(18) 0.0192(8) Uani 1 1 d . . . . .
C32 C 0.4132(3) 0.2276(3) 0.88359(18) 0.0316(10) Uani 1 1 d . . . . .
H32 H 0.372639 0.195907 0.904104 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5002(3) 0.2091(4) 0.8972(2) 0.0431(13) Uani 1 1 d . . . . .
H33 H 0.518810 0.164758 0.926938 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5598(3) 0.2546(4) 0.8678(2) 0.0395(11) Uani 1 1 d . . . . .
H34 H 0.619275 0.241898 0.877381 0.047 Uiso 1 1 calc R U . . .
C35 C 0.5327(3) 0.3184(3) 0.8244(2) 0.0329(10) Uani 1 1 d . . . . .
H35 H 0.573750 0.349307 0.803907 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4457(2) 0.3379(3) 0.81043(19) 0.0257(8) Uani 1 1 d . . . . .
H36 H 0.427494 0.382282 0.780601 0.031 Uiso 1 1 calc R U . . .
C37 C 0.2494(3) 0.6419(3) 0.9363(2) 0.0206(9) Uani 1 1 d . . . . .
H37A H 0.286174 0.667129 0.970947 0.025 Uiso 1 1 calc R U . . .
H37B H 0.216199 0.693337 0.915342 0.025 Uiso 1 1 calc R U . . .
C38 C 0.2038(2) 0.2339(3) 0.84637(17) 0.0184(7) Uani 1 1 d . . . . .
H38A H 0.235791 0.182995 0.868758 0.022 Uiso 1 1 calc R U . . .
H38B H 0.167987 0.208037 0.811599 0.022 Uiso 1 1 calc R U . . .
C39 C 0.2113(3) 0.5272(3) 1.03518(19) 0.0242(9) Uani 1 1 d . . . . .
H39 H 0.174494 0.475718 1.048012 0.029 Uiso 1 1 calc R U . . .
C40 C 0.3042(3) 0.4950(4) 1.0470(2) 0.0311(11) Uani 1 1 d . . . . .
H40A H 0.312910 0.440640 1.022175 0.047 Uiso 1 1 calc R U . . .
H40B H 0.317250 0.477362 1.088406 0.047 Uiso 1 1 calc R U . . .
H40C H 0.342325 0.546048 1.037972 0.047 Uiso 1 1 calc R U . . .
C41 C 0.1960(4) 0.6144(4) 1.0717(2) 0.0359(12) Uani 1 1 d . . . . .
H41A H 0.229139 0.667148 1.058856 0.054 Uiso 1 1 calc R U . . .
H41B H 0.214224 0.601486 1.113310 0.054 Uiso 1 1 calc R U . . .
H41C H 0.134699 0.630210 1.066296 0.054 Uiso 1 1 calc R U . . .
C42 C 0.0721(3) 0.5963(3) 0.9474(2) 0.0226(9) Uani 1 1 d . . . . .
H42 H 0.075804 0.658625 0.967531 0.027 Uiso 1 1 calc R U . . .
C43 C 0.0081(3) 0.5359(3) 0.9760(2) 0.0271(10) Uani 1 1 d . . . . .
H43A H -0.048403 0.566214 0.970972 0.041 Uiso 1 1 calc R U . . .
H43B H 0.027817 0.528935 1.017950 0.041 Uiso 1 1 calc R U . . .
H43C H 0.003892 0.473972 0.957339 0.041 Uiso 1 1 calc R U . . .
C44 C 0.0409(3) 0.6129(4) 0.8826(2) 0.0286(11) Uani 1 1 d . . . . .
H44A H 0.081449 0.654097 0.865634 0.043 Uiso 1 1 calc R U . . .
H44B H -0.015872 0.642435 0.878861 0.043 Uiso 1 1 calc R U . . .
H44C H 0.037232 0.552741 0.861749 0.043 Uiso 1 1 calc R U . . .
C45 C 0.1325(3) 0.2371(3) 0.95887(18) 0.0198(8) Uani 1 1 d . . . . .
H45 H 0.108986 0.174176 0.945987 0.024 Uiso 1 1 calc R U . . .
C46 C 0.2209(3) 0.2225(3) 0.99412(19) 0.0304(9) Uani 1 1 d . . . . .
H46A H 0.260161 0.195099 0.968665 0.046 Uiso 1 1 calc R U . . .
H46B H 0.215464 0.180160 1.027119 0.046 Uiso 1 1 calc R U . . .
H46C H 0.243558 0.283100 1.009134 0.046 Uiso 1 1 calc R U . . .
C47 C 0.0709(3) 0.2822(3) 0.99715(19) 0.0249(9) Uani 1 1 d . . . . .
H47A H 0.090769 0.345722 1.008069 0.037 Uiso 1 1 calc R U . . .
H47B H 0.069043 0.244582 1.032738 0.037 Uiso 1 1 calc R U . . .
H47C H 0.013305 0.285370 0.975271 0.037 Uiso 1 1 calc R U . . .
C48 C 0.0328(3) 0.3136(3) 0.8535(2) 0.0206(8) Uani 1 1 d . . . . .
H48 H -0.002630 0.353328 0.877312 0.025 Uiso 1 1 calc R U . . .
C49 C -0.0106(3) 0.2178(3) 0.8457(2) 0.0291(10) Uani 1 1 d . . . . .
H49A H -0.068739 0.225369 0.825241 0.044 Uiso 1 1 calc R U . . .
H49B H -0.013616 0.189368 0.884272 0.044 Uiso 1 1 calc R U . . .
H49C H 0.022838 0.177148 0.822486 0.044 Uiso 1 1 calc R U . . .
C50 C 0.0350(3) 0.3626(3) 0.79372(19) 0.0257(9) Uani 1 1 d . . . . .
H50A H 0.068443 0.324596 0.769078 0.038 Uiso 1 1 calc R U . . .
H50B H 0.061598 0.424555 0.799943 0.038 Uiso 1 1 calc R U . . .
H50C H -0.023783 0.369774 0.774165 0.038 Uiso 1 1 calc R U . . .
F1 F 0.86041(18) 0.3218(2) 1.01810(12) 0.0342(6) Uani 1 1 d . . . . .
F2 F 0.80439(19) 0.4660(2) 0.99249(13) 0.0350(7) Uani 1 1 d . . . . .
F3 F 0.85259(19) 0.3711(2) 0.92403(12) 0.0366(7) Uani 1 1 d . . . . .
F4 F 0.73077(18) 0.3342(2) 0.96280(14) 0.0401(7) Uani 1 1 d . . . . .
B1 B 0.8122(3) 0.3735(4) 0.9741(2) 0.0228(10) Uani 1 1 d . . . . .
O1 O 0.9685(4) 0.0904(4) 0.7209(2) 0.0997(11) Uani 1 1 d . . . . .
C51 C 0.9453(7) 0.1668(6) 0.6823(4) 0.0997(11) Uani 1 1 d . . . . .
H51A H 0.974967 0.225048 0.696853 0.120 Uiso 1 1 calc R U . . .
H51B H 0.882473 0.177572 0.678002 0.120 Uiso 1 1 calc R U . . .
C52 C 0.9741(7) 0.1363(5) 0.6252(4) 0.0997(11) Uani 1 1 d . . . . .
H52A H 0.937409 0.163119 0.591062 0.120 Uiso 1 1 calc R U . . .
H52B H 1.034800 0.153123 0.622784 0.120 Uiso 1 1 calc R U . . .
C53 C 0.9626(7) 0.0345(6) 0.6294(4) 0.0997(11) Uani 1 1 d . . . . .
H53A H 0.904692 0.016682 0.610601 0.120 Uiso 1 1 calc R U . . .
H53B H 1.005677 0.001730 0.608564 0.120 Uiso 1 1 calc R U . . .
C54 C 0.9722(7) 0.0082(5) 0.6876(3) 0.0997(11) Uani 1 1 d . . . . .
H54A H 1.027984 -0.023721 0.698001 0.120 Uiso 1 1 calc R U . . .
H54B H 0.925638 -0.035327 0.695344 0.120 Uiso 1 1 calc R U . . .
Rh1A Rh 0.77459(2) 0.56091(2) 0.60930(2) 0.01277(6) Uani 1 1 d . . . . .
P1A P 0.72453(7) 0.66329(7) 0.67474(5) 0.0146(2) Uani 1 1 d . . . . .
P2A P 0.70101(7) 0.42091(7) 0.61358(5) 0.0146(2) Uani 1 1 d . . . . .
P3A P 0.86233(7) 0.68983(8) 0.61529(5) 0.0160(2) Uani 1 1 d . . . . .
P4A P 0.82271(7) 0.46015(7) 0.54157(5) 0.0149(2) Uani 1 1 d . . . . .
C1A C 0.6229(3) 0.7248(3) 0.65330(18) 0.0185(8) Uani 1 1 d . . . . .
C2A C 0.5644(2) 0.6771(3) 0.61312(16) 0.0219(7) Uani 1 1 d . . . . .
H2A H 0.579752 0.617871 0.598501 0.026 Uiso 1 1 calc R U . . .
C3A C 0.4836(3) 0.7149(3) 0.59403(18) 0.0281(9) Uani 1 1 d . . . . .
H3A H 0.443553 0.681118 0.567571 0.034 Uiso 1 1 calc R U . . .
C4A C 0.4632(3) 0.8021(3) 0.61436(19) 0.0306(10) Uani 1 1 d . . . . .
H4A H 0.408311 0.828239 0.602017 0.037 Uiso 1 1 calc R U . . .
C5A C 0.5215(3) 0.8520(3) 0.65238(19) 0.0301(9) Uani 1 1 d . . . . .
H5A H 0.507058 0.913229 0.664296 0.036 Uiso 1 1 calc R U . . .
C6A C 0.6011(2) 0.8138(3) 0.67353(16) 0.0212(7) Uani 1 1 d . . . . .
C7A C 0.6622(3) 0.8725(3) 0.71262(19) 0.0276(9) Uani 1 1 d . . . . .
C8A C 0.6923(3) 0.8464(3) 0.7694(2) 0.0325(10) Uani 1 1 d . . . . .
H8A H 0.670778 0.791586 0.786062 0.039 Uiso 1 1 calc R U . . .
C9A C 0.7550(3) 0.9014(4) 0.8022(2) 0.0454(13) Uani 1 1 d . . . . .
H9A H 0.777167 0.882932 0.840837 0.054 Uiso 1 1 calc R U . . .
C10A C 0.7845(4) 0.9825(4) 0.7782(3) 0.0502(17) Uani 1 1 d . . . . .
H10A H 0.826657 1.019851 0.800571 0.060 Uiso 1 1 calc R U . . .
C11A C 0.7529(4) 1.0095(3) 0.7220(3) 0.0469(13) Uani 1 1 d . . . . .
H11A H 0.773589 1.065043 0.705551 0.056 Uiso 1 1 calc R U . . .
C12A C 0.6913(3) 0.9557(3) 0.6896(2) 0.0376(11) Uani 1 1 d . . . . .
H12A H 0.668457 0.975307 0.651345 0.045 Uiso 1 1 calc R U . . .
C13A C 0.7188(2) 0.6257(2) 0.74991(16) 0.0169(7) Uani 1 1 d . . . . .
C14A C 0.7931(2) 0.6155(3) 0.78933(17) 0.0218(7) Uani 1 1 d . . . . .
H14A H 0.846818 0.636096 0.778782 0.026 Uiso 1 1 calc R U . . .
C15A C 0.7886(3) 0.5751(3) 0.84431(17) 0.0242(8) Uani 1 1 d . . . . .
H15A H 0.839474 0.568309 0.871029 0.029 Uiso 1 1 calc R U . . .
C16A C 0.7110(2) 0.5450(3) 0.86028(16) 0.0249(8) Uani 1 1 d . . . . .
H16A H 0.708598 0.516336 0.897449 0.030 Uiso 1 1 calc R U . . .
C17A C 0.6370(2) 0.5567(3) 0.82180(16) 0.0243(7) Uani 1 1 d . . . . .
H17A H 0.583292 0.537434 0.832990 0.029 Uiso 1 1 calc R U . . .
C18A C 0.6405(2) 0.5965(3) 0.76687(16) 0.0197(7) Uani 1 1 d . . . . .
H18A H 0.589181 0.603924 0.740649 0.024 Uiso 1 1 calc R U . . .
C19A C 0.7235(2) 0.3536(3) 0.68186(16) 0.0171(7) Uani 1 1 d . . . . .
C20A C 0.7779(2) 0.3972(2) 0.72631(16) 0.0188(7) Uani 1 1 d . . . . .
H20A H 0.805329 0.454380 0.718372 0.023 Uiso 1 1 calc R U . . .
C21A C 0.7923(2) 0.3580(3) 0.78216(16) 0.0216(7) Uani 1 1 d . . . . .
H21A H 0.830133 0.387635 0.812072 0.026 Uiso 1 1 calc R U . . .
C22A C 0.7512(3) 0.2757(3) 0.79370(18) 0.0243(8) Uani 1 1 d . . . . .
H22A H 0.758751 0.249679 0.832120 0.029 Uiso 1 1 calc R U . . .
C23A C 0.6993(3) 0.2313(3) 0.74940(17) 0.0228(8) Uani 1 1 d . . . . .
H23A H 0.672172 0.174096 0.757855 0.027 Uiso 1 1 calc R U . . .
C24A C 0.6850(2) 0.2676(2) 0.69234(16) 0.0196(7) Uani 1 1 d . . . . .
C25A C 0.6302(2) 0.2133(2) 0.64654(16) 0.0207(7) Uani 1 1 d . . . . .
C26A C 0.5432(3) 0.2028(3) 0.6503(2) 0.0315(10) Uani 1 1 d . . . . .
H26A H 0.518831 0.230843 0.682041 0.038 Uiso 1 1 calc R U . . .
C27A C 0.4913(3) 0.1522(4) 0.6087(2) 0.0406(11) Uani 1 1 d . . . . .
H27A H 0.431580 0.146556 0.611500 0.049 Uiso 1 1 calc R U . . .
C28A C 0.5263(3) 0.1097(3) 0.5628(2) 0.0400(11) Uani 1 1 d . . . . .
H28A H 0.490667 0.075139 0.533982 0.048 Uiso 1 1 calc R U . . .
C29A C 0.6133(3) 0.1176(3) 0.55907(19) 0.0309(9) Uani 1 1 d . . . . .
H29A H 0.637784 0.087599 0.528038 0.037 Uiso 1 1 calc R U . . .
C30A C 0.6648(3) 0.1695(3) 0.60081(17) 0.0240(8) Uani 1 1 d . . . . .
H30A H 0.724564 0.175006 0.597985 0.029 Uiso 1 1 calc R U . . .
C31A C 0.5851(3) 0.4141(3) 0.59585(18) 0.0193(8) Uani 1 1 d . . . . .
C32A C 0.5456(3) 0.3872(3) 0.54121(18) 0.0291(9) Uani 1 1 d . . . . .
H32A H 0.579264 0.364785 0.512404 0.035 Uiso 1 1 calc R U . . .
C33A C 0.4562(3) 0.3929(4) 0.5282(2) 0.0415(12) Uani 1 1 d . . . . .
H33A H 0.429293 0.375771 0.490334 0.050 Uiso 1 1 calc R U . . .
C34A C 0.4075(3) 0.4237(4) 0.5707(2) 0.0397(11) Uani 1 1 d . . . . .
H34A H 0.346904 0.428590 0.561876 0.048 Uiso 1 1 calc R U . . .
C35A C 0.4467(3) 0.4475(3) 0.6262(2) 0.0334(10) Uani 1 1 d . . . . .
H35A H 0.412950 0.467027 0.655697 0.040 Uiso 1 1 calc R U . . .
C36A C 0.5347(2) 0.4428(3) 0.63829(18) 0.0260(8) Uani 1 1 d . . . . .
H36A H 0.561333 0.459398 0.676297 0.031 Uiso 1 1 calc R U . . .
C37A C 0.8131(3) 0.7487(3) 0.67475(17) 0.0196(8) Uani 1 1 d . . . . .
H37C H 0.851355 0.749879 0.712374 0.024 Uiso 1 1 calc R U . . .
H37D H 0.792622 0.812858 0.663996 0.024 Uiso 1 1 calc R U . . .
C38A C 0.7534(3) 0.3609(3) 0.55629(19) 0.0191(8) Uani 1 1 d . . . . .
H38C H 0.786543 0.305080 0.571373 0.023 Uiso 1 1 calc R U . . .
H38D H 0.712368 0.343681 0.521687 0.023 Uiso 1 1 calc R U . . .
C39A C 0.8566(3) 0.7769(3) 0.55535(19) 0.0248(9) Uani 1 1 d . . . . .
H39A H 0.886657 0.835267 0.570935 0.030 Uiso 1 1 calc R U . . .
C40A C 0.9029(3) 0.7394(3) 0.5056(2) 0.0319(10) Uani 1 1 d . . . . .
H40D H 0.876904 0.679664 0.491673 0.048 Uiso 1 1 calc R U . . .
H40E H 0.963662 0.729541 0.519806 0.048 Uiso 1 1 calc R U . . .
H40F H 0.897755 0.784709 0.473234 0.048 Uiso 1 1 calc R U . . .
C41A C 0.7633(3) 0.8014(3) 0.5345(2) 0.0344(10) Uani 1 1 d . . . . .
H41D H 0.761168 0.849968 0.504161 0.052 Uiso 1 1 calc R U . . .
H41E H 0.735588 0.824673 0.567775 0.052 Uiso 1 1 calc R U . . .
H41F H 0.733160 0.745233 0.518295 0.052 Uiso 1 1 calc R U . . .
C42A C 0.9776(3) 0.6787(4) 0.6425(2) 0.0249(10) Uani 1 1 d . . . . .
H42A H 1.005047 0.642186 0.612509 0.030 Uiso 1 1 calc R U . . .
C43A C 0.9909(3) 0.6235(4) 0.6997(2) 0.0326(11) Uani 1 1 d . . . . .
H43D H 0.950808 0.570604 0.697515 0.049 Uiso 1 1 calc R U . . .
H43E H 0.980619 0.664559 0.732376 0.049 Uiso 1 1 calc R U . . .
H43F H 1.050035 0.599922 0.705939 0.049 Uiso 1 1 calc R U . . .
C44A C 1.0232(3) 0.7729(4) 0.6497(3) 0.0401(13) Uani 1 1 d . . . . .
H44D H 1.015991 0.806492 0.612119 0.060 Uiso 1 1 calc R U . . .
H44E H 1.084442 0.762815 0.662189 0.060 Uiso 1 1 calc R U . . .
H44F H 0.998378 0.810166 0.679370 0.060 Uiso 1 1 calc R U . . .
C45A C 0.9317(3) 0.4096(3) 0.5488(2) 0.0225(9) Uani 1 1 d . . . . .
H45A H 0.929116 0.348768 0.526946 0.027 Uiso 1 1 calc R U . . .
C46A C 0.9614(4) 0.3898(4) 0.6130(3) 0.0411(14) Uani 1 1 d . . . . .
H46D H 1.015583 0.354813 0.616358 0.062 Uiso 1 1 calc R U . . .
H46E H 0.917786 0.352655 0.629733 0.062 Uiso 1 1 calc R U . . .
H46F H 0.970179 0.449251 0.634385 0.062 Uiso 1 1 calc R U . . .
C47A C 0.9941(3) 0.4742(4) 0.5223(3) 0.0398(14) Uani 1 1 d . . . . .
H47D H 0.975405 0.482213 0.480233 0.060 Uiso 1 1 calc R U . . .
H47E H 1.051681 0.446512 0.527710 0.060 Uiso 1 1 calc R U . . .
H47F H 0.995284 0.535386 0.541828 0.060 Uiso 1 1 calc R U . . .
C48A C 0.7968(3) 0.4849(3) 0.46261(18) 0.0220(9) Uani 1 1 d . . . . .
H48A H 0.839211 0.532424 0.451966 0.026 Uiso 1 1 calc R U . . .
C49A C 0.7076(3) 0.5287(3) 0.4498(2) 0.0307(11) Uani 1 1 d . . . . .
H49D H 0.697576 0.547225 0.408341 0.046 Uiso 1 1 calc R U . . .
H49E H 0.703992 0.584115 0.474629 0.046 Uiso 1 1 calc R U . . .
H49F H 0.664070 0.482888 0.458041 0.046 Uiso 1 1 calc R U . . .
C50A C 0.8055(3) 0.3990(4) 0.4243(2) 0.0303(11) Uani 1 1 d . . . . .
H50D H 0.789783 0.415731 0.382984 0.045 Uiso 1 1 calc R U . . .
H50E H 0.767357 0.349310 0.435289 0.045 Uiso 1 1 calc R U . . .
H50F H 0.865085 0.376773 0.430065 0.045 Uiso 1 1 calc R U . . .
F1A F 0.8491(2) 0.1885(2) 0.50861(16) 0.0583(10) Uani 1 1 d . . . . .
F2A F 0.72421(18) 0.1819(2) 0.44994(14) 0.0431(8) Uani 1 1 d . . . . .
F3A F 0.7911(2) 0.0471(2) 0.48219(16) 0.0480(8) Uani 1 1 d . . . . .
F4A F 0.8475(2) 0.1376(3) 0.41592(17) 0.0580(10) Uani 1 1 d . . . . .
B1A B 0.8025(4) 0.1382(4) 0.4645(3) 0.0305(13) Uani 1 1 d . . . . .
O2 O 0.0863(2) 0.8424(3) 0.80477(16) 0.0454(9) Uani 1 1 d . . . . .
C51A C 0.0047(4) 0.8618(4) 0.8218(3) 0.0492(13) Uani 1 1 d . . . . .
H51C H -0.017865 0.805516 0.840097 0.059 Uiso 1 1 calc R U . . .
H51D H -0.035883 0.878909 0.786979 0.059 Uiso 1 1 calc R U . . .
C52A C 0.0125(4) 0.9412(5) 0.8648(3) 0.0637(19) Uani 1 1 d . . . . .
H52C H 0.004810 0.919185 0.904781 0.076 Uiso 1 1 calc R U . . .
H52D H -0.030260 0.990861 0.852948 0.076 Uiso 1 1 calc R U . . .
C53A C 0.1045(4) 0.9767(3) 0.8621(2) 0.0459(13) Uani 1 1 d . . . . .
H53C H 0.105626 1.027296 0.832645 0.055 Uiso 1 1 calc R U . . .
H53D H 0.130484 1.000101 0.900866 0.055 Uiso 1 1 calc R U . . .
C54A C 0.1495(3) 0.8911(3) 0.8444(2) 0.0373(10) Uani 1 1 d . . . . .
H54C H 0.199996 0.908139 0.824565 0.045 Uiso 1 1 calc R U . . .
H54D H 0.168950 0.851712 0.879082 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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
P3 Rh1 P2 72.60(4) . . ?
P3 Rh1 P4 106.98(4) . . ?
P2 Rh1 P4 179.37(4) . . ?
P3 Rh1 P1 178.18(4) . . ?
P2 Rh1 P1 107.72(4) . . ?
P4 Rh1 P1 72.72(4) . . ?
C13 P1 C1 104.19(17) . . ?
C13 P1 C37 109.97(19) . . ?
C1 P1 C37 107.12(19) . . ?
C13 P1 Rh1 119.96(12) . . ?
C1 P1 Rh1 119.76(14) . . ?
C37 P1 Rh1 94.67(14) . . ?
C31 P2 C19 106.29(18) . . ?
C31 P2 C38 109.04(19) . . ?
C19 P2 C38 106.87(18) . . ?
C31 P2 Rh1 118.37(14) . . ?
C19 P2 Rh1 118.81(13) . . ?
C38 P2 Rh1 96.14(12) . . ?
C48 P3 C45 105.3(2) . . ?
C48 P3 C38 105.4(2) . . ?
C45 P3 C38 104.91(18) . . ?
C48 P3 Rh1 118.09(15) . . ?
C45 P3 Rh1 124.21(14) . . ?
C38 P3 Rh1 96.00(13) . . ?
C37 P4 C42 103.7(2) . . ?
C37 P4 C39 104.3(2) . . ?
C42 P4 C39 106.2(2) . . ?
C37 P4 Rh1 95.91(14) . . ?
C42 P4 Rh1 124.17(15) . . ?
C39 P4 Rh1 118.69(16) . . ?
C2 C1 C6 119.1(3) . . ?
C2 C1 P1 114.8(3) . . ?
C6 C1 P1 126.0(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 117.1(3) . . ?
C1 C6 C7 125.0(3) . . ?
C8 C7 C12 117.8(4) . . ?
C8 C7 C6 123.4(4) . . ?
C12 C7 C6 118.7(4) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.1(5) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C14 C13 C18 119.0(3) . . ?
C14 C13 P1 121.6(3) . . ?
C18 C13 P1 119.0(3) . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 119.5(3) . . ?
C20 C19 P2 115.5(3) . . ?
C24 C19 P2 125.0(3) . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 121.5(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 118.2(3) . . ?
C23 C24 C25 117.2(3) . . ?
C19 C24 C25 124.6(3) . . ?
C30 C25 C26 118.4(4) . . ?
C30 C25 C24 120.8(4) . . ?
C26 C25 C24 120.5(4) . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.6(4) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 118.9(4) . . ?
C32 C31 P2 122.0(3) . . ?
C36 C31 P2 118.6(3) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
P4 C37 P1 96.1(2) . . ?
P4 C37 H37A 112.5 . . ?
P1 C37 H37A 112.5 . . ?
P4 C37 H37B 112.5 . . ?
P1 C37 H37B 112.5 . . ?
H37A C37 H37B 110.1 . . ?
P2 C38 P3 94.35(17) . . ?
P2 C38 H38A 112.9 . . ?
P3 C38 H38A 112.9 . . ?
P2 C38 H38B 112.9 . . ?
P3 C38 H38B 112.9 . . ?
H38A C38 H38B 110.3 . . ?
C40 C39 C41 111.0(4) . . ?
C40 C39 P4 110.2(3) . . ?
C41 C39 P4 113.0(4) . . ?
C40 C39 H39 107.5 . . ?
C41 C39 H39 107.5 . . ?
P4 C39 H39 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C43 110.8(4) . . ?
C44 C42 P4 110.0(3) . . ?
C43 C42 P4 112.3(3) . . ?
C44 C42 H42 107.8 . . ?
C43 C42 H42 107.8 . . ?
P4 C42 H42 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 110.4(4) . . ?
C47 C45 P3 111.2(3) . . ?
C46 C45 P3 110.5(3) . . ?
C47 C45 H45 108.2 . . ?
C46 C45 H45 108.2 . . ?
P3 C45 H45 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 111.0(4) . . ?
C49 C48 P3 113.3(3) . . ?
C50 C48 P3 109.6(3) . . ?
C49 C48 H48 107.6 . . ?
C50 C48 H48 107.6 . . ?
P3 C48 H48 107.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F3 B1 F4 109.9(4) . . ?
F3 B1 F2 110.0(4) . . ?
F4 B1 F2 109.0(4) . . ?
F3 B1 F1 109.0(4) . . ?
F4 B1 F1 109.1(4) . . ?
F2 B1 F1 109.8(4) . . ?
C54 O1 C51 108.9(6) . . ?
O1 C51 C52 103.9(7) . . ?
O1 C51 H51A 111.0 . . ?
C52 C51 H51A 111.0 . . ?
O1 C51 H51B 111.0 . . ?
C52 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C53 C52 C51 100.2(7) . . ?
C53 C52 H52A 111.7 . . ?
C51 C52 H52A 111.7 . . ?
C53 C52 H52B 111.7 . . ?
C51 C52 H52B 111.7 . . ?
H52A C52 H52B 109.5 . . ?
C54 C53 C52 109.4(8) . . ?
C54 C53 H53A 109.8 . . ?
C52 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
C53 C54 O1 107.1(7) . . ?
C53 C54 H54A 110.3 . . ?
O1 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
O1 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
P3A Rh1A P1A 72.63(4) . . ?
P3A Rh1A P4A 107.26(4) . . ?
P1A Rh1A P4A 178.49(4) . . ?
P3A Rh1A P2A 171.49(4) . . ?
P1A Rh1A P2A 107.97(4) . . ?
P4A Rh1A P2A 72.37(4) . . ?
C13A P1A C1A 104.75(18) . . ?
C13A P1A C37A 108.52(18) . . ?
C1A P1A C37A 108.31(19) . . ?
C13A P1A Rh1A 119.46(12) . . ?
C1A P1A Rh1A 118.86(14) . . ?
C37A P1A Rh1A 95.89(13) . . ?
C31A P2A C19A 104.33(18) . . ?
C31A P2A C38A 109.6(2) . . ?
C19A P2A C38A 108.02(19) . . ?
C31A P2A Rh1A 121.83(13) . . ?
C19A P2A Rh1A 116.24(13) . . ?
C38A P2A Rh1A 95.89(14) . . ?
C42A P3A C39A 105.5(2) . . ?
C42A P3A C37A 105.6(2) . . ?
C39A P3A C37A 104.89(19) . . ?
C42A P3A Rh1A 120.52(17) . . ?
C39A P3A Rh1A 121.35(15) . . ?
C37A P3A Rh1A 96.16(12) . . ?
C38A P4A C48A 105.2(2) . . ?
C38A P4A C45A 104.2(2) . . ?
C48A P4A C45A 104.7(2) . . ?
C38A P4A Rh1A 96.11(13) . . ?
C48A P4A Rh1A 119.45(14) . . ?
C45A P4A Rh1A 123.90(15) . . ?
C2A C1A C6A 119.3(4) . . ?
C2A C1A P1A 115.2(3) . . ?
C6A C1A P1A 125.5(3) . . ?
C1A C2A C3A 121.2(4) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A H2A 119.4 . . ?
C4A C3A C2A 118.7(4) . . ?
C4A C3A H3A 120.7 . . ?
C2A C3A H3A 120.7 . . ?
C3A C4A C5A 121.0(4) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
C4A C5A C6A 120.9(4) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C5A C6A C1A 118.7(4) . . ?
C5A C6A C7A 118.3(4) . . ?
C1A C6A C7A 122.8(4) . . ?
C8A C7A C12A 119.6(4) . . ?
C8A C7A C6A 122.6(4) . . ?
C12A C7A C6A 117.8(4) . . ?
C7A C8A C9A 119.5(5) . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A H8A 120.2 . . ?
C10A C9A C8A 120.0(6) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C11A C10A C9A 120.4(6) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C12A C11A C10A 119.8(5) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C11A C12A C7A 120.7(5) . . ?
C11A C12A H12A 119.7 . . ?
C7A C12A H12A 119.7 . . ?
C14A C13A C18A 118.9(3) . . ?
C14A C13A P1A 120.8(3) . . ?
C18A C13A P1A 119.8(3) . . ?
C13A C14A C15A 120.0(4) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.7(4) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A H15A 119.7 . . ?
C15A C16A C17A 119.5(3) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
C16A C17A C18A 120.5(4) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A C13A 120.4(4) . . ?
C17A C18A H18A 119.8 . . ?
C13A C18A H18A 119.8 . . ?
C20A C19A C24A 120.2(3) . . ?
C20A C19A P2A 115.4(3) . . ?
C24A C19A P2A 124.2(3) . . ?
C21A C20A C19A 120.8(3) . . ?
C21A C20A H20A 119.6 . . ?
C19A C20A H20A 119.6 . . ?
C22A C21A C20A 119.4(4) . . ?
C22A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
C23A C22A C21A 119.8(4) . . ?
C23A C22A H22A 120.1 . . ?
C21A C22A H22A 120.1 . . ?
C22A C23A C24A 122.3(4) . . ?
C22A C23A H23A 118.9 . . ?
C24A C23A H23A 118.9 . . ?
C23A C24A C19A 117.4(4) . . ?
C23A C24A C25A 118.7(3) . . ?
C19A C24A C25A 123.9(3) . . ?
C26A C25A C30A 118.5(4) . . ?
C26A C25A C24A 120.0(3) . . ?
C30A C25A C24A 121.4(3) . . ?
C27A C26A C25A 121.1(4) . . ?
C27A C26A H26A 119.5 . . ?
C25A C26A H26A 119.5 . . ?
C26A C27A C28A 120.0(4) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 119.8(4) . . ?
C29A C28A H28A 120.1 . . ?
C27A C28A H28A 120.1 . . ?
C28A C29A C30A 119.8(4) . . ?
C28A C29A H29A 120.1 . . ?
C30A C29A H29A 120.1 . . ?
C25A C30A C29A 120.8(4) . . ?
C25A C30A H30A 119.6 . . ?
C29A C30A H30A 119.6 . . ?
C32A C31A C36A 119.1(4) . . ?
C32A C31A P2A 123.0(3) . . ?
C36A C31A P2A 117.8(3) . . ?
C31A C32A C33A 120.3(4) . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A H32A 119.8 . . ?
C34A C33A C32A 119.5(4) . . ?
C34A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C33A C34A C35A 120.3(4) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A H34A 119.9 . . ?
C36A C35A C34A 119.7(4) . . ?
C36A C35A H35A 120.1 . . ?
C34A C35A H35A 120.1 . . ?
C35A C36A C31A 121.0(4) . . ?
C35A C36A H36A 119.5 . . ?
C31A C36A H36A 119.5 . . ?
P1A C37A P3A 94.68(18) . . ?
P1A C37A H37C 112.8 . . ?
P3A C37A H37C 112.8 . . ?
P1A C37A H37D 112.8 . . ?
P3A C37A H37D 112.8 . . ?
H37C C37A H37D 110.2 . . ?
P4A C38A P2A 95.6(2) . . ?
P4A C38A H38C 112.6 . . ?
P2A C38A H38C 112.6 . . ?
P4A C38A H38D 112.6 . . ?
P2A C38A H38D 112.6 . . ?
H38C C38A H38D 110.1 . . ?
C40A C39A C41A 111.8(4) . . ?
C40A C39A P3A 109.7(3) . . ?
C41A C39A P3A 110.2(3) . . ?
C40A C39A H39A 108.3 . . ?
C41A C39A H39A 108.3 . . ?
P3A C39A H39A 108.3 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C44A C42A C43A 110.4(4) . . ?
C44A C42A P3A 112.9(4) . . ?
C43A C42A P3A 111.3(3) . . ?
C44A C42A H42A 107.3 . . ?
C43A C42A H42A 107.3 . . ?
P3A C42A H42A 107.3 . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42A C44A H44D 109.5 . . ?
C42A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C42A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C46A C45A C47A 111.3(4) . . ?
C46A C45A P4A 109.4(3) . . ?
C47A C45A P4A 111.2(3) . . ?
C46A C45A H45A 108.3 . . ?
C47A C45A H45A 108.3 . . ?
P4A C45A H45A 108.3 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C50A C48A C49A 111.2(4) . . ?
C50A C48A P4A 112.9(3) . . ?
C49A C48A P4A 110.8(3) . . ?
C50A C48A H48A 107.2 . . ?
C49A C48A H48A 107.2 . . ?
P4A C48A H48A 107.2 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48A C50A H50D 109.5 . . ?
C48A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C48A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
F1A B1A F3A 110.6(5) . . ?
F1A B1A F2A 108.6(4) . . ?
F3A B1A F2A 110.6(4) . . ?
F1A B1A F4A 108.5(4) . . ?
F3A B1A F4A 109.1(4) . . ?
F2A B1A F4A 109.4(5) . . ?
C51A O2 C54A 108.0(4) . . ?
O2 C51A C52A 109.1(5) . . ?
O2 C51A H51C 109.9 . . ?
C52A C51A H51C 109.9 . . ?
O2 C51A H51D 109.9 . . ?
C52A C51A H51D 109.9 . . ?
H51C C51A H51D 108.3 . . ?
C51A C52A C53A 103.0(4) . . ?
C51A C52A H52C 111.2 . . ?
C53A C52A H52C 111.2 . . ?
C51A C52A H52D 111.2 . . ?
C53A C52A H52D 111.2 . . ?
H52C C52A H52D 109.1 . . ?
C54A C53A C52A 102.7(4) . . ?
C54A C53A H53C 111.2 . . ?
C52A C53A H53C 111.2 . . ?
C54A C53A H53D 111.2 . . ?
C52A C53A H53D 111.2 . . ?
H53C C53A H53D 109.1 . . ?
O2 C54A C53A 104.7(4) . . ?
O2 C54A H54C 110.8 . . ?
C53A C54A H54C 110.8 . . ?
O2 C54A H54D 110.8 . . ?
C53A C54A H54D 110.8 . . ?
H54C C54A H54D 108.9 . . ?
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
Rh1 P3 2.2920(11) . ?
Rh1 P2 2.2949(11) . ?
Rh1 P4 2.2966(11) . ?
Rh1 P1 2.3283(12) . ?
P1 C13 1.816(4) . ?
P1 C1 1.819(4) . ?
P1 C37 1.847(4) . ?
P2 C31 1.813(4) . ?
P2 C19 1.824(4) . ?
P2 C38 1.847(4) . ?
P3 C48 1.836(4) . ?
P3 C45 1.845(4) . ?
P3 C38 1.855(4) . ?
P4 C37 1.840(4) . ?
P4 C42 1.843(5) . ?
P4 C39 1.851(5) . ?
C1 C2 1.404(5) . ?
C1 C6 1.408(5) . ?
C2 C3 1.385(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.488(5) . ?
C7 C8 1.392(5) . ?
C7 C12 1.393(6) . ?
C8 C9 1.384(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.390(5) . ?
C13 C18 1.394(5) . ?
C14 C15 1.395(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.391(5) . ?
C19 C24 1.404(5) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.496(5) . ?
C25 C30 1.386(6) . ?
C25 C26 1.402(6) . ?
C26 C27 1.383(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.388(6) . ?
C31 C36 1.397(6) . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.521(7) . ?
C39 C41 1.533(7) . ?
C39 H39 1.0000 . ?
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 C44 1.525(7) . ?
C42 C43 1.528(6) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.524(5) . ?
C45 C46 1.532(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.526(6) . ?
C48 C50 1.543(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
F1 B1 1.397(6) . ?
F2 B1 1.394(6) . ?
F3 B1 1.377(6) . ?
F4 B1 1.390(6) . ?
O1 C54 1.403(9) . ?
O1 C51 1.422(9) . ?
C51 C52 1.502(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.466(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.379(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
Rh1A P3A 2.2898(11) . ?
Rh1A P1A 2.2986(11) . ?
Rh1A P4A 2.3083(11) . ?
Rh1A P2A 2.3131(11) . ?
P1A C13A 1.818(4) . ?
P1A C1A 1.834(4) . ?
P1A C37A 1.847(4) . ?
P2A C31A 1.817(4) . ?
P2A C19A 1.834(4) . ?
P2A C38A 1.842(4) . ?
P3A C42A 1.846(5) . ?
P3A C39A 1.847(4) . ?
P3A C37A 1.848(4) . ?
P4A C38A 1.840(4) . ?
P4A C48A 1.842(4) . ?
P4A C45A 1.843(4) . ?
C1A C2A 1.396(6) . ?
C1A C6A 1.407(6) . ?
C2A C3A 1.397(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.379(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.381(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.395(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.488(6) . ?
C7A C8A 1.381(6) . ?
C7A C12A 1.396(6) . ?
C8A C9A 1.402(7) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.384(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.379(9) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.378(7) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.394(5) . ?
C13A C18A 1.396(5) . ?
C14A C15A 1.396(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.381(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.381(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.389(5) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.394(5) . ?
C19A C24A 1.400(5) . ?
C20A C21A 1.391(5) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.380(6) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.377(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.400(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.490(5) . ?
C25A C26A 1.386(6) . ?
C25A C30A 1.387(5) . ?
C26A C27A 1.381(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.384(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.382(6) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.389(6) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.383(6) . ?
C31A C36A 1.388(5) . ?
C32A C33A 1.399(6) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.381(7) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.387(7) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.376(5) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.521(6) . ?
C39A C41A 1.524(6) . ?
C39A H39A 1.0000 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A C44A 1.521(7) . ?
C42A C43A 1.522(7) . ?
C42A H42A 1.0000 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A C46A 1.517(7) . ?
C45A C47A 1.522(7) . ?
C45A H45A 1.0000 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A C50A 1.522(6) . ?
C48A C49A 1.528(6) . ?
C48A H48A 1.0000 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
F1A B1A 1.376(6) . ?
F2A B1A 1.382(6) . ?
F3A B1A 1.379(7) . ?
F4A B1A 1.388(7) . ?
O2 C51A 1.411(6) . ?
O2 C54A 1.441(6) . ?
C51A C52A 1.495(8) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A C53A 1.537(8) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A C54A 1.491(6) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
