#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714174.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_7714174
loop_
_publ_author_name
'Paskaruk, Katia M.'
'Emslie, David J. H.'
'Britten, James F.'
_publ_section_title
;
 A comparison of the coordination behaviour of
 R₂PCH₂BMe₂ (R = Me vs. Ph)
 ambiphilic ligands with late transition metals.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02538a
_journal_year                    2023
_chemical_formula_moiety         'C23 H30 B Cl P Rh, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C23.5 H31 B Cl2 P Rh'
_chemical_formula_weight         529.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                100.853(3)
_cell_angle_beta                 92.045(3)
_cell_angle_gamma                101.711(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1915(16)
_cell_length_b                   11.7307(17)
_cell_length_c                   19.199(3)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      2.23
_cell_volume                     2416.7(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78832
_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         28.699
_diffrn_reflns_theta_min         1.083
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0569 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.9249.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       rod
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         12468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0400
_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)+(0.0278P)²+2.3949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9517
_reflns_number_total             12468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02538a3.cif
_cod_data_source_block           RhClCODPhPB_DCM
_cod_depositor_comments
;

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C47 H62 B2 Cl4 P2 Rh2'
_cod_original_formula_weight         1058.14
_cod_original_formula_moiety         '2(C23 H30 B Cl P Rh), C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_database_code               7714174
_shelx_shelxl_version_number     2019/1
_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   0.942
_shelx_estimated_absorpt_t_min   0.810
_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:
 C13(H13A,H13B), C18(H18A,H18B), C19(H19A,H19B), C22(H22A,H22B), C23(H23A,
 H23B), C36(H36A,H36B), C41(H41A,H41B), C42(H42A,H42B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.54348(2) 0.42206(2) 0.83558(2) 0.01408(6) Uani 1 1 d . . . . .
Cl1 Cl 0.73205(6) 0.53005(7) 0.89628(4) 0.02049(15) Uani 1 1 d . . . . .
P1 P 0.48162(7) 0.59922(7) 0.85611(4) 0.01475(15) Uani 1 1 d . . . . .
C1 C 0.3193(3) 0.5871(3) 0.87145(16) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.2332(3) 0.5866(3) 0.81657(18) 0.0247(7) Uani 1 1 d . . . . .
H2 H 0.259099 0.597204 0.772291 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1089(3) 0.5704(3) 0.8277(2) 0.0314(8) Uani 1 1 d . . . . .
H3 H 0.052540 0.570928 0.791072 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0694(3) 0.5536(3) 0.8929(2) 0.0351(9) Uani 1 1 d . . . . .
H4 H -0.013438 0.543456 0.900289 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1527(3) 0.5518(4) 0.9475(2) 0.0375(9) Uani 1 1 d . . . . .
H5 H 0.125951 0.539383 0.991323 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2778(3) 0.5688(3) 0.93643(19) 0.0295(8) Uani 1 1 d . . . . .
H6 H 0.333710 0.567825 0.973232 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4984(3) 0.6831(3) 0.78454(15) 0.0170(6) Uani 1 1 d . . . . .
C8 C 0.5410(3) 0.6385(3) 0.71996(15) 0.0178(6) Uani 1 1 d . . . . .
H8 H 0.562286 0.564769 0.713234 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5525(3) 0.7017(3) 0.66540(16) 0.0214(6) Uani 1 1 d . . . . .
H9 H 0.581375 0.670586 0.622653 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5205(3) 0.8122(3) 0.67516(17) 0.0236(7) Uani 1 1 d . . . . .
H10 H 0.527709 0.855061 0.638849 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4780(3) 0.8578(3) 0.73898(18) 0.0278(7) Uani 1 1 d . . . . .
H11 H 0.456208 0.931280 0.745212 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4673(3) 0.7949(3) 0.79421(17) 0.0242(7) Uani 1 1 d . . . . .
H12 H 0.439801 0.826816 0.837190 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5710(3) 0.6986(3) 0.93391(15) 0.0201(6) Uani 1 1 d . . . . .
H13A H 0.549358 0.775560 0.939047 0.024 Uiso 1 1 calc R U . . .
H13B H 0.547969 0.667214 0.975931 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7929(3) 0.7503(3) 1.00725(17) 0.0287(7) Uani 1 1 d . . . . .
H14A H 0.792867 0.831006 1.028924 0.043 Uiso 1 1 calc R U . . .
H14B H 0.875581 0.741492 1.001524 0.043 Uiso 1 1 calc R U . . .
H14C H 0.755100 0.698215 1.037001 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7825(3) 0.7807(3) 0.87105(18) 0.0281(7) Uani 1 1 d . . . . .
H15A H 0.745346 0.739193 0.824989 0.042 Uiso 1 1 calc R U . . .
H15B H 0.868059 0.779498 0.873541 0.042 Uiso 1 1 calc R U . . .
H15C H 0.772855 0.861483 0.878719 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5874(3) 0.2502(3) 0.85277(17) 0.0204(6) Uani 1 1 d . . . . .
H16 H 0.646(3) 0.279(3) 0.8951(18) 0.025 Uiso 1 1 d . U . . .
C17 C 0.6247(3) 0.2678(3) 0.78756(17) 0.0216(6) Uani 1 1 d . . . . .
H17 H 0.707(3) 0.308(3) 0.7854(18) 0.026 Uiso 1 1 d . U . . .
C18 C 0.5569(3) 0.2068(3) 0.71647(17) 0.0243(7) Uani 1 1 d . . . . .
H18A H 0.508868 0.130043 0.720705 0.029 Uiso 1 1 calc R U . . .
H18B H 0.615866 0.193266 0.681681 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4711(3) 0.2803(3) 0.68965(16) 0.0248(7) Uani 1 1 d . . . . .
H19A H 0.517762 0.335386 0.663705 0.030 Uiso 1 1 calc R U . . .
H19B H 0.407250 0.226910 0.656650 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4118(3) 0.3498(3) 0.74804(16) 0.0200(6) Uani 1 1 d . . . . .
H20 H 0.380(3) 0.414(3) 0.7322(18) 0.024 Uiso 1 1 d . U . . .
C21 C 0.3659(3) 0.3098(3) 0.80820(17) 0.0192(6) Uani 1 1 d . . . . .
H21 H 0.308(3) 0.348(3) 0.8320(18) 0.023 Uiso 1 1 d . U . . .
C22 C 0.3579(3) 0.1837(3) 0.82022(17) 0.0230(7) Uani 1 1 d . . . . .
H22A H 0.352531 0.130226 0.774516 0.028 Uiso 1 1 calc R U . . .
H22B H 0.283660 0.159649 0.843111 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4683(3) 0.1719(3) 0.86630(16) 0.0211(6) Uani 1 1 d . . . . .
H23A H 0.453398 0.192899 0.916068 0.025 Uiso 1 1 calc R U . . .
H23B H 0.476255 0.089710 0.856695 0.025 Uiso 1 1 calc R U . . .
B1 B 0.7178(3) 0.7171(3) 0.93103(19) 0.0224(7) Uani 1 1 d . . . . .
Rh2 Rh -0.10038(2) 0.10693(2) 0.65273(2) 0.01422(6) Uani 1 1 d . . . . .
Cl2 Cl -0.28512(6) 0.03726(6) 0.57827(4) 0.01765(14) Uani 1 1 d . . . . .
P2 P -0.05223(7) 0.24093(7) 0.57965(4) 0.01416(15) Uani 1 1 d . . . . .
C24 C 0.1094(3) 0.2965(3) 0.56670(15) 0.0166(6) Uani 1 1 d . . . . .
C25 C 0.1719(3) 0.4125(3) 0.59736(16) 0.0203(6) Uani 1 1 d . . . . .
H25 H 0.131289 0.463293 0.625789 0.024 Uiso 1 1 calc R U . . .
C26 C 0.2940(3) 0.4524(3) 0.58571(16) 0.0221(7) Uani 1 1 d . . . . .
H26 H 0.334083 0.529710 0.605966 0.026 Uiso 1 1 calc R U . . .
C27 C 0.3563(3) 0.3769(3) 0.54384(17) 0.0225(7) Uani 1 1 d . . . . .
H27 H 0.437698 0.403850 0.535743 0.027 Uiso 1 1 calc R U . . .
C28 C 0.2962(3) 0.2612(3) 0.51423(16) 0.0207(6) Uani 1 1 d . . . . .
H28 H 0.337862 0.210286 0.486692 0.025 Uiso 1 1 calc R U . . .
C29 C 0.1739(3) 0.2208(3) 0.52552(16) 0.0183(6) Uani 1 1 d . . . . .
H29 H 0.134598 0.143007 0.505615 0.022 Uiso 1 1 calc R U . . .
C30 C -0.1042(3) 0.3778(3) 0.61172(15) 0.0155(6) Uani 1 1 d . . . . .
C31 C -0.1382(3) 0.4036(3) 0.68119(15) 0.0183(6) Uani 1 1 d . . . . .
H31 H -0.136219 0.349350 0.710653 0.022 Uiso 1 1 calc R U . . .
C32 C -0.1750(3) 0.5092(3) 0.70718(17) 0.0217(6) Uani 1 1 d . . . . .
H32 H -0.198066 0.525177 0.753472 0.026 Uiso 1 1 calc R U . . .
C33 C -0.1769(3) 0.5906(3) 0.66312(17) 0.0214(6) Uani 1 1 d . . . . .
H33 H -0.199963 0.661872 0.680387 0.026 Uiso 1 1 calc R U . . .
C34 C -0.1445(3) 0.5661(3) 0.59343(17) 0.0226(7) Uani 1 1 d . . . . .
H34 H -0.146813 0.620389 0.564088 0.027 Uiso 1 1 calc R U . . .
C35 C -0.1089(3) 0.4604(3) 0.56784(16) 0.0195(6) Uani 1 1 d . . . . .
H35 H -0.087866 0.444045 0.521138 0.023 Uiso 1 1 calc R U . . .
C36 C -0.1288(3) 0.1805(3) 0.49137(15) 0.0169(6) Uani 1 1 d . . . . .
H36A H -0.113608 0.241787 0.463201 0.020 Uiso 1 1 calc R U . . .
H36B H -0.092629 0.115817 0.468821 0.020 Uiso 1 1 calc R U . . .
C37 C -0.3311(3) 0.0269(3) 0.42317(16) 0.0213(6) Uani 1 1 d . . . . .
H37A H -0.282567 -0.032472 0.418933 0.032 Uiso 1 1 calc R U . . .
H37B H -0.329301 0.058783 0.380601 0.032 Uiso 1 1 calc R U . . .
H37C H -0.413979 -0.008267 0.429974 0.032 Uiso 1 1 calc R U . . .
C38 C -0.3613(3) 0.2253(3) 0.51201(17) 0.0214(6) Uani 1 1 d . . . . .
H38A H -0.444332 0.183540 0.512506 0.032 Uiso 1 1 calc R U . . .
H38B H -0.357160 0.276466 0.478224 0.032 Uiso 1 1 calc R U . . .
H38C H -0.333094 0.271945 0.558499 0.032 Uiso 1 1 calc R U . . .
C39 C -0.1400(3) -0.0592(3) 0.69682(17) 0.0214(6) Uani 1 1 d . . . . .
H39 H -0.204(3) -0.109(3) 0.6611(18) 0.026 Uiso 1 1 d . U . . .
C40 C -0.1717(3) 0.0293(3) 0.74548(17) 0.0210(6) Uani 1 1 d . . . . .
H40 H -0.257(3) 0.037(3) 0.7403(18) 0.025 Uiso 1 1 d . U . . .
C41 C -0.0973(3) 0.0941(3) 0.81406(17) 0.0248(7) Uani 1 1 d . . . . .
H41A H -0.048316 0.042772 0.829565 0.030 Uiso 1 1 calc R U . . .
H41B H -0.152460 0.111259 0.850542 0.030 Uiso 1 1 calc R U . . .
C42 C -0.0120(3) 0.2114(3) 0.80605(16) 0.0239(7) Uani 1 1 d . . . . .
H42A H -0.056394 0.274880 0.815713 0.029 Uiso 1 1 calc R U . . .
H42B H 0.056725 0.229811 0.841474 0.029 Uiso 1 1 calc R U . . .
C43 C 0.0366(3) 0.2083(3) 0.73311(16) 0.0190(6) Uani 1 1 d . . . . .
H43 H 0.070(3) 0.287(3) 0.7226(17) 0.023 Uiso 1 1 d . U . . .
C44 C 0.0802(3) 0.1132(3) 0.69392(16) 0.0195(6) Uani 1 1 d . . . . .
H44 H 0.134(3) 0.134(3) 0.6579(18) 0.023 Uiso 1 1 d . U . . .
C45 C 0.0919(3) 0.0019(3) 0.72104(18) 0.0235(7) Uani 1 1 d . . . . .
H45A H 0.105276 0.021855 0.772483 0.028 Uiso 1 1 calc R U . . .
H45B H 0.163397 -0.024478 0.702548 0.028 Uiso 1 1 calc R U . . .
C46 C -0.0202(3) -0.1010(3) 0.70026(18) 0.0239(7) Uani 1 1 d . . . . .
H46A H -0.010580 -0.147627 0.654192 0.029 Uiso 1 1 calc R U . . .
H46B H -0.023834 -0.152305 0.734656 0.029 Uiso 1 1 calc R U . . .
B2 B -0.2766(3) 0.1316(3) 0.49003(18) 0.0185(7) Uani 1 1 d . . . . .
Cl3 Cl 0.17585(11) 0.90802(9) 0.88183(6) 0.0487(3) Uani 1 1 d . . . . .
Cl4 Cl 0.34073(11) 0.92783(11) 1.00649(6) 0.0554(3) Uani 1 1 d . . . . .
C47 C 0.1897(4) 0.8815(5) 0.9686(3) 0.0594(13) Uani 1 1 d . . . . .
H47A H 0.137334 0.923276 0.998119 0.071 Uiso 1 1 calc R U . . .
H47B H 0.161920 0.797192 0.967376 0.071 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'
Cl Cl 0.1484 0.1585 '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 Cl1 86.11(3) . . ?
C16 Rh1 Cl1 90.83(9) . . ?
C16 Rh1 P1 160.93(8) . . ?
C17 Rh1 Cl1 92.80(9) . . ?
C17 Rh1 P1 163.32(9) . . ?
C17 Rh1 C16 35.55(11) . . ?
C20 Rh1 Cl1 157.21(9) . . ?
C20 Rh1 P1 92.37(9) . . ?
C20 Rh1 C16 97.55(12) . . ?
C20 Rh1 C17 82.21(12) . . ?
C20 Rh1 C21 38.48(12) . . ?
C21 Rh1 Cl1 164.19(9) . . ?
C21 Rh1 P1 97.01(9) . . ?
C21 Rh1 C16 81.15(12) . . ?
C21 Rh1 C17 88.57(12) . . ?
B1 Cl1 Rh1 108.25(10) . . ?
C1 P1 Rh1 114.68(10) . . ?
C1 P1 C13 107.75(14) . . ?
C7 P1 Rh1 116.37(10) . . ?
C7 P1 C1 102.06(14) . . ?
C7 P1 C13 105.54(14) . . ?
C13 P1 Rh1 109.66(10) . . ?
C2 C1 P1 121.1(2) . . ?
C6 C1 P1 120.3(2) . . ?
C6 C1 C2 118.4(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 P1 121.4(2) . . ?
C8 C7 C12 118.8(3) . . ?
C12 C7 P1 119.8(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
P1 C13 H13A 108.5 . . ?
P1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
B1 C13 P1 114.9(2) . . ?
B1 C13 H13A 108.5 . . ?
B1 C13 H13B 108.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
B1 C14 H14A 109.5 . . ?
B1 C14 H14B 109.5 . . ?
B1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
B1 C15 H15A 109.5 . . ?
B1 C15 H15B 109.5 . . ?
B1 C15 H15C 109.5 . . ?
Rh1 C16 H16 100(2) . . ?
C17 C16 Rh1 72.16(18) . . ?
C17 C16 H16 119(2) . . ?
C17 C16 C23 126.1(3) . . ?
C23 C16 Rh1 106.9(2) . . ?
C23 C16 H16 114(2) . . ?
Rh1 C17 H17 100(2) . . ?
C16 C17 Rh1 72.29(18) . . ?
C16 C17 H17 118(2) . . ?
C16 C17 C18 125.6(3) . . ?
C18 C17 Rh1 109.7(2) . . ?
C18 C17 H17 115(2) . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C19 112.6(2) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.2(3) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
Rh1 C20 H20 110(2) . . ?
C19 C20 Rh1 108.4(2) . . ?
C19 C20 H20 112(2) . . ?
C21 C20 Rh1 71.37(17) . . ?
C21 C20 C19 125.9(3) . . ?
C21 C20 H20 118(2) . . ?
Rh1 C21 H21 109(2) . . ?
C20 C21 Rh1 70.15(17) . . ?
C20 C21 H21 118(2) . . ?
C20 C21 C22 124.0(3) . . ?
C22 C21 Rh1 113.7(2) . . ?
C22 C21 H21 113(2) . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 112.9(2) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C16 C23 C22 112.8(2) . . ?
C16 C23 H23A 109.0 . . ?
C16 C23 H23B 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C13 B1 Cl1 99.5(2) . . ?
C14 B1 Cl1 100.9(2) . . ?
C14 B1 C13 114.6(3) . . ?
C14 B1 C15 115.3(3) . . ?
C15 B1 Cl1 103.3(2) . . ?
C15 B1 C13 119.0(3) . . ?
P2 Rh2 Cl2 84.88(3) . . ?
C39 Rh2 Cl2 89.42(9) . . ?
C39 Rh2 P2 164.02(9) . . ?
C39 Rh2 C40 35.64(11) . . ?
C40 Rh2 Cl2 95.87(9) . . ?
C40 Rh2 P2 159.92(9) . . ?
C43 Rh2 Cl2 162.93(9) . . ?
C43 Rh2 P2 92.16(9) . . ?
C43 Rh2 C39 97.51(12) . . ?
C43 Rh2 C40 81.25(12) . . ?
C44 Rh2 Cl2 158.46(9) . . ?
C44 Rh2 P2 98.08(9) . . ?
C44 Rh2 C39 81.96(12) . . ?
C44 Rh2 C40 88.59(12) . . ?
C44 Rh2 C43 38.60(12) . . ?
B2 Cl2 Rh2 109.30(10) . . ?
C24 P2 Rh2 118.95(10) . . ?
C30 P2 Rh2 111.84(10) . . ?
C30 P2 C24 102.33(13) . . ?
C36 P2 Rh2 110.44(10) . . ?
C36 P2 C24 106.34(13) . . ?
C36 P2 C30 105.91(13) . . ?
C25 C24 P2 122.2(2) . . ?
C25 C24 C29 118.4(3) . . ?
C29 C24 P2 119.4(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C31 C30 P2 120.3(2) . . ?
C31 C30 C35 118.5(3) . . ?
C35 C30 P2 121.1(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.7(3) . . ?
C34 C35 H35 119.6 . . ?
P2 C36 H36A 108.6 . . ?
P2 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
B2 C36 P2 114.7(2) . . ?
B2 C36 H36A 108.6 . . ?
B2 C36 H36B 108.6 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
B2 C37 H37A 109.5 . . ?
B2 C37 H37B 109.5 . . ?
B2 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
B2 C38 H38A 109.5 . . ?
B2 C38 H38B 109.5 . . ?
B2 C38 H38C 109.5 . . ?
Rh2 C39 H39 100(2) . . ?
C40 C39 Rh2 72.58(18) . . ?
C40 C39 H39 118(2) . . ?
C40 C39 C46 125.5(3) . . ?
C46 C39 Rh2 106.5(2) . . ?
C46 C39 H39 116(2) . . ?
Rh2 C40 H40 99(2) . . ?
C39 C40 Rh2 71.78(18) . . ?
C39 C40 H40 115(2) . . ?
C39 C40 C41 125.3(3) . . ?
C41 C40 Rh2 111.0(2) . . ?
C41 C40 H40 118(2) . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C40 C41 C42 112.6(3) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 C41 114.0(3) . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
Rh2 C43 H43 110.9(19) . . ?
C42 C43 Rh2 110.2(2) . . ?
C42 C43 H43 114(2) . . ?
C44 C43 Rh2 70.46(17) . . ?
C44 C43 C42 125.0(3) . . ?
C44 C43 H43 116(2) . . ?
Rh2 C44 H44 106(2) . . ?
C43 C44 Rh2 70.93(17) . . ?
C43 C44 H44 115(2) . . ?
C43 C44 C45 124.3(3) . . ?
C45 C44 Rh2 112.9(2) . . ?
C45 C44 H44 116(2) . . ?
C44 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
C44 C45 C46 114.0(3) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C39 C46 C45 113.0(3) . . ?
C39 C46 H46A 109.0 . . ?
C39 C46 H46B 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C36 B2 Cl2 100.41(19) . . ?
C37 B2 Cl2 102.5(2) . . ?
C37 B2 C36 113.4(3) . . ?
C38 B2 Cl2 103.3(2) . . ?
C38 B2 C36 118.8(3) . . ?
C38 B2 C37 115.0(3) . . ?
Cl3 C47 H47A 109.2 . . ?
Cl3 C47 H47B 109.2 . . ?
Cl4 C47 Cl3 112.2(3) . . ?
Cl4 C47 H47A 109.2 . . ?
Cl4 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
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 Cl1 2.3663(8) . ?
Rh1 P1 2.2910(8) . ?
Rh1 C16 2.249(3) . ?
Rh1 C17 2.247(3) . ?
Rh1 C20 2.120(3) . ?
Rh1 C21 2.136(3) . ?
Cl1 B1 2.210(4) . ?
P1 C1 1.831(3) . ?
P1 C7 1.829(3) . ?
P1 C13 1.832(3) . ?
C1 C2 1.401(4) . ?
C1 C6 1.385(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(4) . ?
C7 C12 1.404(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(5) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 B1 1.617(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 B1 1.601(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 B1 1.603(5) . ?
C16 H16 0.99(4) . ?
C16 C17 1.372(4) . ?
C16 C23 1.518(4) . ?
C17 H17 0.95(4) . ?
C17 C18 1.513(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.549(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.513(4) . ?
C20 H20 0.98(4) . ?
C20 C21 1.402(5) . ?
C21 H21 0.94(3) . ?
C21 C22 1.525(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.538(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
Rh2 Cl2 2.3769(8) . ?
Rh2 P2 2.2958(8) . ?
Rh2 C39 2.238(3) . ?
Rh2 C40 2.248(3) . ?
Rh2 C43 2.132(3) . ?
Rh2 C44 2.126(3) . ?
Cl2 B2 2.186(3) . ?
P2 C24 1.837(3) . ?
P2 C30 1.824(3) . ?
P2 C36 1.818(3) . ?
C24 C25 1.404(4) . ?
C24 C29 1.404(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(4) . ?
C30 C35 1.406(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 B2 1.634(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 B2 1.605(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 B2 1.600(5) . ?
C39 H39 0.98(3) . ?
C39 C40 1.373(5) . ?
C39 C46 1.522(4) . ?
C40 H40 0.98(4) . ?
C40 C41 1.514(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.544(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.517(4) . ?
C43 H43 0.98(3) . ?
C43 C44 1.407(4) . ?
C44 H44 0.96(3) . ?
C44 C45 1.521(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.536(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
Cl3 C47 1.758(5) . ?
Cl4 C47 1.753(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
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 C1 C2 -98.2(3) . . . . ?
Rh1 P1 C1 C6 76.8(3) . . . . ?
Rh1 P1 C7 C8 3.0(3) . . . . ?
Rh1 P1 C7 C12 -177.3(2) . . . . ?
Rh1 P1 C13 B1 52.8(2) . . . . ?
Rh1 C16 C17 C18 -102.0(3) . . . . ?
Rh1 C16 C23 C22 38.0(3) . . . . ?
Rh1 C17 C18 C19 11.8(3) . . . . ?
Rh1 C20 C21 C22 -105.8(3) . . . . ?
Rh1 C21 C22 C23 14.3(3) . . . . ?
P1 C1 C2 C3 176.2(3) . . . . ?
P1 C1 C6 C5 -175.9(3) . . . . ?
P1 C7 C8 C9 179.3(2) . . . . ?
P1 C7 C12 C11 -178.8(3) . . . . ?
P1 C13 B1 Cl1 -46.6(2) . . . . ?
P1 C13 B1 C14 -153.3(2) . . . . ?
P1 C13 B1 C15 64.5(4) . . . . ?
C1 P1 C7 C8 -122.7(3) . . . . ?
C1 P1 C7 C12 57.0(3) . . . . ?
C1 P1 C13 B1 178.2(2) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C7 P1 C1 C2 28.6(3) . . . . ?
C7 P1 C1 C6 -156.5(3) . . . . ?
C7 P1 C13 B1 -73.3(3) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C7 C12 C11 0.9(5) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C12 C7 C8 C9 -0.4(4) . . . . ?
C13 P1 C1 C2 139.4(3) . . . . ?
C13 P1 C1 C6 -45.6(3) . . . . ?
C13 P1 C7 C8 124.8(3) . . . . ?
C13 P1 C7 C12 -55.5(3) . . . . ?
C16 C17 C18 C19 93.7(4) . . . . ?
C17 C16 C23 C22 -42.0(4) . . . . ?
C17 C18 C19 C20 -34.8(4) . . . . ?
C18 C19 C20 Rh1 40.1(3) . . . . ?
C18 C19 C20 C21 -39.8(4) . . . . ?
C19 C20 C21 Rh1 99.6(3) . . . . ?
C19 C20 C21 C22 -6.2(5) . . . . ?
C20 C21 C22 C23 95.6(3) . . . . ?
C21 C22 C23 C16 -35.8(4) . . . . ?
C23 C16 C17 Rh1 98.3(3) . . . . ?
C23 C16 C17 C18 -3.7(5) . . . . ?
Rh2 P2 C24 C25 -107.0(2) . . . . ?
Rh2 P2 C24 C29 72.3(2) . . . . ?
Rh2 P2 C30 C31 15.4(3) . . . . ?
Rh2 P2 C30 C35 -165.8(2) . . . . ?
Rh2 P2 C36 B2 52.6(2) . . . . ?
Rh2 C39 C40 C41 -103.3(3) . . . . ?
Rh2 C39 C46 C45 36.9(3) . . . . ?
Rh2 C40 C41 C42 12.6(3) . . . . ?
Rh2 C43 C44 C45 -105.3(3) . . . . ?
Rh2 C44 C45 C46 11.4(3) . . . . ?
P2 C24 C25 C26 -179.1(2) . . . . ?
P2 C24 C29 C28 179.3(2) . . . . ?
P2 C30 C31 C32 178.3(2) . . . . ?
P2 C30 C35 C34 -177.8(2) . . . . ?
P2 C36 B2 Cl2 -43.1(2) . . . . ?
P2 C36 B2 C37 -151.8(2) . . . . ?
P2 C36 B2 C38 68.5(3) . . . . ?
C24 P2 C30 C31 -113.1(2) . . . . ?
C24 P2 C30 C35 65.8(3) . . . . ?
C24 P2 C36 B2 -177.1(2) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C24 C29 C28 -1.4(4) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C24 0.3(4) . . . . ?
C29 C24 C25 C26 1.6(4) . . . . ?
C30 P2 C24 C25 16.8(3) . . . . ?
C30 P2 C24 C29 -163.9(2) . . . . ?
C30 P2 C36 B2 -68.7(2) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C31 C30 C35 C34 1.1(4) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C33 C34 C35 C30 -0.5(5) . . . . ?
C35 C30 C31 C32 -0.6(4) . . . . ?
C36 P2 C24 C25 127.7(2) . . . . ?
C36 P2 C24 C29 -53.0(3) . . . . ?
C36 P2 C30 C31 135.7(2) . . . . ?
C36 P2 C30 C35 -45.4(3) . . . . ?
C39 C40 C41 C42 94.6(4) . . . . ?
C40 C39 C46 C45 -43.1(4) . . . . ?
C40 C41 C42 C43 -32.7(4) . . . . ?
C41 C42 C43 Rh2 36.9(3) . . . . ?
C41 C42 C43 C44 -42.9(4) . . . . ?
C42 C43 C44 Rh2 101.5(3) . . . . ?
C42 C43 C44 C45 -3.8(5) . . . . ?
C43 C44 C45 C46 93.3(4) . . . . ?
C44 C45 C46 C39 -33.4(4) . . . . ?
C46 C39 C40 Rh2 98.2(3) . . . . ?
C46 C39 C40 C41 -5.1(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.178 0.284 0.324 37.9 0.1 ?
2 0.178 0.716 0.676 37.9 0.1 ?
