#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006767.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_7006767
loop_
_publ_author_name
'Jiménez-Rodríguez, Cristina'
'Roca, Francesc X.'
'Bo, Carles'
'Benet-Buchholz, Jordi'
'Escudero-Adán, Eduardo C'
'Freixa, Zoraida'
'van Leeuwen, Piet W. N. M.'
_publ_section_title
;
 SPANphos: trans-spanning diphosphines as cis chelating ligands!
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              268
_journal_page_last               278
_journal_paper_doi               10.1039/b513870c
_journal_year                    2006
_chemical_formula_sum            'C44 H64 B Cl6 F4 O2 P2 Rh'
_chemical_formula_weight         1089.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.746(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0532(8)
_cell_length_b                   19.6411(12)
_cell_length_c                   19.8764(13)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.30
_cell_measurement_theta_min      2.75
_cell_volume                     5078.4(6)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            100953
_diffrn_reflns_theta_full        39.54
_diffrn_reflns_theta_max         39.54
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7497
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2.1 2003 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         28230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+2.3070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                22813
_reflns_number_total             28230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513870c.txt
_cod_data_source_block           cj-i38_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.058420(5) 0.713949(4) 0.748783(4) 0.01309(2) Uani 1 1 d . . .
C1 C 0.43273(7) 0.85642(6) 0.75980(6) 0.01755(17) Uani 1 1 d . . .
O1 O 0.33391(5) 0.88197(4) 0.73347(4) 0.01637(13) Uani 1 1 d . . .
P1 P 0.102517(18) 0.822721(14) 0.706261(13) 0.01299(4) Uani 1 1 d . . .
P2 P 0.224741(18) 0.689103(14) 0.800087(12) 0.01320(4) Uani 1 1 d . . .
C2 C 0.47468(8) 0.89308(6) 0.82430(6) 0.02107(19) Uani 1 1 d . . .
H2A H 0.5482 0.9038 0.8208 0.025 Uiso 1 1 calc R . .
H2B H 0.4705 0.8619 0.8631 0.025 Uiso 1 1 calc R . .
O2 O 0.41759(6) 0.78742(4) 0.78156(4) 0.01746(13) Uani 1 1 d . . .
C3 C 0.41735(8) 0.95939(6) 0.83851(6) 0.01849(17) Uani 1 1 d . . .
C4 C 0.30409(7) 0.94020(5) 0.83563(5) 0.01614(16) Uani 1 1 d . . .
C5 C 0.23757(8) 0.95691(6) 0.88449(5) 0.01822(17) Uani 1 1 d . . .
H5 H 0.2623 0.9836 0.9222 0.022 Uiso 1 1 calc R . .
C6 C 0.13503(8) 0.93518(6) 0.87908(5) 0.01715(16) Uani 1 1 d . . .
C7 C 0.09995(7) 0.89641(5) 0.82329(5) 0.01569(15) Uani 1 1 d . . .
H7 H 0.0302 0.8821 0.8191 0.019 Uiso 1 1 calc R . .
C8 C 0.16427(7) 0.87751(5) 0.77278(5) 0.01336(14) Uani 1 1 d . . .
C9 C 0.26660(7) 0.89948(5) 0.78084(5) 0.01387(14) Uani 1 1 d . . .
C10 C 0.43707(9) 1.01428(6) 0.78567(7) 0.0237(2) Uani 1 1 d . . .
H10A H 0.4086 0.9991 0.7410 0.036 Uiso 1 1 calc R . .
H10B H 0.5112 1.0217 0.7850 0.036 Uiso 1 1 calc R . .
H10C H 0.4039 1.0569 0.7974 0.036 Uiso 1 1 calc R . .
C11 C 0.45893(9) 0.98515(8) 0.90832(7) 0.0279(2) Uani 1 1 d . . .
H11A H 0.4240 1.0276 0.9186 0.042 Uiso 1 1 calc R . .
H11B H 0.5330 0.9934 0.9085 0.042 Uiso 1 1 calc R . .
H11C H 0.4463 0.9509 0.9425 0.042 Uiso 1 1 calc R . .
C12 C 0.06402(9) 0.95181(7) 0.93325(6) 0.0253(2) Uani 1 1 d . . .
H12A H -0.0022 0.9677 0.9121 0.038 Uiso 1 1 calc R . .
H12B H 0.0950 0.9876 0.9627 0.038 Uiso 1 1 calc R . .
H12C H 0.0533 0.9109 0.9600 0.038 Uiso 1 1 calc R . .
C13 C 0.49927(8) 0.86063(7) 0.69923(7) 0.0237(2) Uani 1 1 d . . .
H13A H 0.4565 0.8782 0.6596 0.028 Uiso 1 1 calc R . .
H13B H 0.5556 0.8936 0.7100 0.028 Uiso 1 1 calc R . .
C14 C 0.54615(9) 0.79184(7) 0.68048(7) 0.0247(2) Uani 1 1 d . . .
C15 C 0.45884(8) 0.74039(6) 0.67620(6) 0.02040(19) Uani 1 1 d . . .
C16 C 0.43507(9) 0.69494(7) 0.62332(6) 0.0238(2) Uani 1 1 d . . .
H16 H 0.4755 0.6950 0.5857 0.029 Uiso 1 1 calc R . .
C17 C 0.35301(9) 0.64922(6) 0.62448(6) 0.02101(19) Uani 1 1 d . . .
C18 C 0.29602(8) 0.64848(6) 0.68087(5) 0.01790(17) Uani 1 1 d . . .
H18 H 0.2424 0.6161 0.6830 0.021 Uiso 1 1 calc R . .
C19 C 0.31582(7) 0.69454(6) 0.73487(5) 0.01515(15) Uani 1 1 d . . .
C20 C 0.39648(7) 0.74054(6) 0.73055(5) 0.01627(16) Uani 1 1 d . . .
C21 C 0.63029(9) 0.76933(8) 0.73507(9) 0.0311(3) Uani 1 1 d . . .
H21A H 0.6000 0.7636 0.7782 0.047 Uiso 1 1 calc R . .
H21B H 0.6843 0.8041 0.7399 0.047 Uiso 1 1 calc R . .
H21C H 0.6600 0.7260 0.7218 0.047 Uiso 1 1 calc R . .
C22 C 0.59524(12) 0.80040(9) 0.61357(9) 0.0376(3) Uani 1 1 d . . .
H22A H 0.6288 0.7578 0.6022 0.056 Uiso 1 1 calc R . .
H22B H 0.6464 0.8370 0.6180 0.056 Uiso 1 1 calc R . .
H22C H 0.5419 0.8119 0.5777 0.056 Uiso 1 1 calc R . .
C23 C 0.32212(11) 0.60378(7) 0.56501(6) 0.0277(2) Uani 1 1 d . . .
H23A H 0.3011 0.5592 0.5813 0.042 Uiso 1 1 calc R . .
H23B H 0.3806 0.5981 0.5376 0.042 Uiso 1 1 calc R . .
H23C H 0.2646 0.6245 0.5375 0.042 Uiso 1 1 calc R . .
C24 C 0.18502(8) 0.81443(6) 0.63531(5) 0.01820(17) Uani 1 1 d . . .
H24 H 0.2530 0.7979 0.6558 0.022 Uiso 1 1 calc R . .
C25 C 0.14347(10) 0.75750(7) 0.58746(6) 0.0251(2) Uani 1 1 d . . .
H25A H 0.0801 0.7729 0.5621 0.038 Uiso 1 1 calc R . .
H25B H 0.1289 0.7170 0.6138 0.038 Uiso 1 1 calc R . .
H25C H 0.1949 0.7463 0.5559 0.038 Uiso 1 1 calc R . .
C26 C 0.20803(10) 0.87914(8) 0.59616(6) 0.0270(2) Uani 1 1 d . . .
H26A H 0.2643 0.8702 0.5676 0.041 Uiso 1 1 calc R . .
H26B H 0.2281 0.9158 0.6281 0.041 Uiso 1 1 calc R . .
H26C H 0.1465 0.8928 0.5678 0.041 Uiso 1 1 calc R . .
C27 C -0.00998(8) 0.87789(6) 0.67810(6) 0.01791(17) Uani 1 1 d . . .
H27 H -0.0583 0.8746 0.7145 0.021 Uiso 1 1 calc R . .
C28 C -0.07144(9) 0.85424(7) 0.61304(6) 0.0241(2) Uani 1 1 d . . .
H28A H -0.1360 0.8798 0.6069 0.036 Uiso 1 1 calc R . .
H28B H -0.0865 0.8055 0.6163 0.036 Uiso 1 1 calc R . .
H28C H -0.0310 0.8623 0.5744 0.036 Uiso 1 1 calc R . .
C29 C 0.01488(10) 0.95387(6) 0.67186(7) 0.0253(2) Uani 1 1 d . . .
H29A H 0.0540 0.9611 0.6325 0.038 Uiso 1 1 calc R . .
H29B H 0.0557 0.9691 0.7127 0.038 Uiso 1 1 calc R . .
H29C H -0.0492 0.9800 0.6664 0.038 Uiso 1 1 calc R . .
C30 C 0.25821(8) 0.74686(6) 0.87223(5) 0.01713(16) Uani 1 1 d . . .
H30 H 0.2699 0.7926 0.8522 0.021 Uiso 1 1 calc R . .
C31 C 0.16251(10) 0.75445(6) 0.91225(6) 0.0224(2) Uani 1 1 d . . .
H31A H 0.1506 0.7118 0.9360 0.034 Uiso 1 1 calc R . .
H31B H 0.1025 0.7649 0.8811 0.034 Uiso 1 1 calc R . .
H31C H 0.1736 0.7915 0.9451 0.034 Uiso 1 1 calc R . .
C32 C 0.35467(10) 0.73141(7) 0.91906(6) 0.0249(2) Uani 1 1 d . . .
H32A H 0.3688 0.7696 0.9501 0.037 Uiso 1 1 calc R . .
H32B H 0.4133 0.7247 0.8920 0.037 Uiso 1 1 calc R . .
H32C H 0.3435 0.6900 0.9450 0.037 Uiso 1 1 calc R . .
C33 C 0.24958(8) 0.59930(6) 0.82885(5) 0.01778(17) Uani 1 1 d . . .
H33 H 0.2194 0.5696 0.7914 0.021 Uiso 1 1 calc R . .
C34 C 0.36397(9) 0.57964(7) 0.83952(6) 0.0236(2) Uani 1 1 d . . .
H34A H 0.3944 0.6004 0.8814 0.035 Uiso 1 1 calc R . .
H34B H 0.4000 0.5960 0.8013 0.035 Uiso 1 1 calc R . .
H34C H 0.3703 0.5300 0.8427 0.035 Uiso 1 1 calc R . .
C35 C 0.19496(9) 0.57953(6) 0.89151(6) 0.02217(19) Uani 1 1 d . . .
H35A H 0.2027 0.5305 0.8996 0.033 Uiso 1 1 calc R . .
H35B H 0.1218 0.5908 0.8841 0.033 Uiso 1 1 calc R . .
H35C H 0.2255 0.6046 0.9308 0.033 Uiso 1 1 calc R . .
C36 C -0.07017(8) 0.68722(6) 0.67546(6) 0.02122(19) Uani 1 1 d . . .
H36 H -0.0743 0.7021 0.6272 0.025 Uiso 1 1 calc R . .
C37 C -0.10870(8) 0.72578(6) 0.72639(6) 0.02001(19) Uani 1 1 d . . .
H37 H -0.1428 0.7709 0.7182 0.024 Uiso 1 1 calc R . .
C38 C -0.14061(8) 0.67481(6) 0.77958(7) 0.0234(2) Uani 1 1 d . . .
H38 H -0.1884 0.6915 0.8128 0.028 Uiso 1 1 calc R . .
C39 C -0.03506(8) 0.64803(6) 0.80790(6) 0.02102(19) Uani 1 1 d . . .
H39 H -0.0178 0.6387 0.8570 0.025 Uiso 1 1 calc R . .
C40 C 0.00387(8) 0.60948(6) 0.75714(6) 0.02066(19) Uani 1 1 d . . .
H40 H 0.0510 0.5698 0.7664 0.025 Uiso 1 1 calc R . .
C41 C -0.07771(9) 0.61234(6) 0.69671(7) 0.0241(2) Uani 1 1 d . . .
H41 H -0.0734 0.5771 0.6607 0.029 Uiso 1 1 calc R . .
C42 C -0.17740(9) 0.61429(7) 0.73379(8) 0.0280(2) Uani 1 1 d . . .
H42A H -0.1885 0.5721 0.7595 0.034 Uiso 1 1 calc R . .
H42B H -0.2392 0.6252 0.7034 0.034 Uiso 1 1 calc R . .
C1SA C 0.30276(13) 0.40193(9) 0.04827(8) 0.0347(3) Uani 1 1 d . . .
H1S H 0.2978 0.3580 0.0227 0.042 Uiso 1 1 calc R A 1
Cl1A Cl 0.17701(6) 0.43218(4) 0.05408(7) 0.04727(16) Uani 0.913(4) 1 d P B 1
Cl2A Cl 0.36619(5) 0.38517(7) 0.12834(3) 0.0459(2) Uani 0.913(4) 1 d P B 1
Cl3A Cl 0.37144(11) 0.45934(5) 0.00190(5) 0.0644(2) Uani 0.913(4) 1 d P B 1
C1SB C 0.23281(12) 0.32686(8) 0.54593(7) 0.0323(3) Uani 1 1 d . . .
H2S H 0.2234 0.3552 0.5867 0.039 Uiso 1 1 calc R C 1
Cl1B Cl 0.22382(13) 0.37886(8) 0.47472(7) 0.0760(4) Uani 0.891(4) 1 d P D 1
Cl2B Cl 0.13791(9) 0.26313(6) 0.53895(4) 0.0547(2) Uani 0.891(4) 1 d P D 1
Cl3B Cl 0.35630(8) 0.28791(5) 0.55500(6) 0.0534(3) Uani 0.891(4) 1 d P D 1
B1S B 0.20809(10) 0.44068(8) 0.69981(9) 0.0278(3) Uani 1 1 d . . .
F1S F 0.25162(10) 0.43779(6) 0.76594(7) 0.0574(3) Uani 1 1 d . . .
F2S F 0.28299(8) 0.45121(6) 0.65510(7) 0.0491(3) Uani 1 1 d . . .
F3S F 0.16045(7) 0.37819(5) 0.68379(5) 0.03254(18) Uani 1 1 d . . .
F4S F 0.13610(7) 0.49276(5) 0.69382(6) 0.0384(2) Uani 1 1 d . . .
Cl1' Cl 0.2326(5) 0.3720(5) 0.4659(4) 0.0312(11) Uiso 0.109(4) 1 d P D 2
Cl2' Cl 0.1087(4) 0.2846(4) 0.5341(3) 0.0408(12) Uiso 0.109(4) 1 d P D 2
Cl3' Cl 0.3264(5) 0.2791(3) 0.5706(3) 0.0396(12) Uiso 0.109(4) 1 d P D 2
Cl2" Cl 0.3472(7) 0.4108(5) 0.1311(4) 0.0456(17) Uiso 0.087(4) 1 d P B 2
Cl3" Cl 0.4019(8) 0.4479(6) 0.0084(4) 0.051(2) Uiso 0.087(4) 1 d P B 2
Cl1" Cl 0.1834(5) 0.4349(4) 0.0702(3) 0.0244(11) Uiso 0.087(4) 1 d P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
C40 Rh1 C39 37.12(5) . . ?
C40 Rh1 C36 65.74(4) . . ?
C39 Rh1 C36 77.59(5) . . ?
C40 Rh1 C37 77.92(4) . . ?
C39 Rh1 C37 65.40(4) . . ?
C36 Rh1 C37 36.90(4) . . ?
C40 Rh1 P2 93.82(3) . . ?
C39 Rh1 P2 100.30(3) . . ?
C36 Rh1 P2 149.24(3) . . ?
C37 Rh1 P2 164.75(3) . . ?
C40 Rh1 P1 163.47(3) . . ?
C39 Rh1 P1 151.91(3) . . ?
C36 Rh1 P1 99.95(3) . . ?
C37 Rh1 P1 95.62(3) . . ?
P2 Rh1 P1 95.594(9) . . ?
O2 C1 O1 107.18(8) . . ?
O2 C1 C2 103.84(9) . . ?
O1 C1 C2 112.79(9) . . ?
O2 C1 C13 112.61(9) . . ?
O1 C1 C13 104.04(8) . . ?
C2 C1 C13 116.25(9) . . ?
C9 O1 C1 116.05(8) . . ?
C8 P1 C24 110.57(5) . . ?
C8 P1 C27 99.36(5) . . ?
C24 P1 C27 108.32(5) . . ?
C8 P1 Rh1 111.95(3) . . ?
C24 P1 Rh1 111.33(4) . . ?
C27 P1 Rh1 114.70(4) . . ?
C19 P2 C30 112.74(5) . . ?
C19 P2 C33 99.47(5) . . ?
C30 P2 C33 108.45(5) . . ?
C19 P2 Rh1 107.95(3) . . ?
C30 P2 Rh1 110.84(4) . . ?
C33 P2 Rh1 116.99(3) . . ?
C1 C2 C3 113.94(9) . . ?
C20 O2 C1 115.51(8) . . ?
C4 C3 C11 112.68(9) . . ?
C4 C3 C2 105.59(9) . . ?
C11 C3 C2 107.70(10) . . ?
C4 C3 C10 111.34(9) . . ?
C11 C3 C10 108.62(10) . . ?
C2 C3 C10 110.83(10) . . ?
C5 C4 C9 118.45(9) . . ?
C5 C4 C3 125.05(9) . . ?
C9 C4 C3 116.41(9) . . ?
C4 C5 C6 121.41(9) . . ?
C7 C6 C5 118.52(9) . . ?
C7 C6 C12 120.31(9) . . ?
C5 C6 C12 121.16(10) . . ?
C6 C7 C8 122.36(9) . . ?
C9 C8 C7 117.12(9) . . ?
C9 C8 P1 128.32(7) . . ?
C7 C8 P1 114.48(7) . . ?
O1 C9 C8 119.94(8) . . ?
O1 C9 C4 117.94(8) . . ?
C8 C9 C4 122.11(9) . . ?
C14 C13 C1 113.68(10) . . ?
C15 C14 C22 112.94(12) . . ?
C15 C14 C13 106.58(9) . . ?
C22 C14 C13 108.45(11) . . ?
C15 C14 C21 109.60(11) . . ?
C22 C14 C21 108.50(11) . . ?
C13 C14 C21 110.78(12) . . ?
C16 C15 C20 118.29(11) . . ?
C16 C15 C14 125.92(10) . . ?
C20 C15 C14 115.77(11) . . ?
C15 C16 C17 121.41(10) . . ?
C18 C17 C16 118.65(11) . . ?
C18 C17 C23 119.83(11) . . ?
C16 C17 C23 121.45(11) . . ?
C17 C18 C19 121.87(11) . . ?
C20 C19 C18 117.39(9) . . ?
C20 C19 P2 128.17(8) . . ?
C18 C19 P2 114.32(8) . . ?
O2 C20 C19 119.50(9) . . ?
O2 C20 C15 118.22(10) . . ?
C19 C20 C15 122.26(10) . . ?
C26 C24 C25 111.27(10) . . ?
C26 C24 P1 117.68(8) . . ?
C25 C24 P1 109.73(8) . . ?
C29 C27 C28 108.98(9) . . ?
C29 C27 P1 114.90(7) . . ?
C28 C27 P1 114.75(8) . . ?
C32 C30 C31 111.43(9) . . ?
C32 C30 P2 118.57(8) . . ?
C31 C30 P2 108.01(7) . . ?
C35 C33 C34 109.57(9) . . ?
C35 C33 P2 113.91(8) . . ?
C34 C33 P2 114.79(8) . . ?
C37 C36 C41 106.62(11) . . ?
C37 C36 Rh1 71.89(6) . . ?
C41 C36 Rh1 96.28(7) . . ?
C36 C37 C38 106.29(10) . . ?
C36 C37 Rh1 71.21(6) . . ?
C38 C37 Rh1 96.45(7) . . ?
C39 C38 C37 100.89(8) . . ?
C39 C38 C42 100.22(10) . . ?
C37 C38 C42 100.61(11) . . ?
C40 C39 C38 106.91(10) . . ?
C40 C39 Rh1 71.28(7) . . ?
C38 C39 Rh1 97.10(7) . . ?
C39 C40 C41 105.99(10) . . ?
C39 C40 Rh1 71.61(7) . . ?
C41 C40 Rh1 96.62(7) . . ?
C36 C41 C40 101.17(9) . . ?
C36 C41 C42 100.53(10) . . ?
C40 C41 C42 100.60(11) . . ?
C41 C42 C38 93.83(9) . . ?
Cl2" C1SA Cl3A 107.1(3) . . ?
Cl2" C1SA Cl1A 98.4(4) . . ?
Cl3A C1SA Cl1A 109.79(11) . . ?
Cl2" C1SA Cl2A 18.6(4) . . ?
Cl3A C1SA Cl2A 111.91(11) . . ?
Cl1A C1SA Cl2A 112.02(11) . . ?
Cl2" C1SA Cl1" 87.8(5) . . ?
Cl3A C1SA Cl1" 113.1(2) . . ?
Cl1A C1SA Cl1" 10.7(2) . . ?
Cl2A C1SA Cl1" 101.7(2) . . ?
Cl2" C1SA Cl3" 100.0(4) . . ?
Cl3A C1SA Cl3" 14.9(3) . . ?
Cl1A C1SA Cl3" 124.4(4) . . ?
Cl2A C1SA Cl3" 100.9(3) . . ?
Cl1" C1SA Cl3" 126.8(4) . . ?
Cl3' C1SB Cl1B 126.6(2) . . ?
Cl3' C1SB Cl2B 97.1(2) . . ?
Cl1B C1SB Cl2B 110.71(10) . . ?
Cl3' C1SB Cl3B 17.5(2) . . ?
Cl1B C1SB Cl3B 109.51(11) . . ?
Cl2B C1SB Cl3B 109.16(9) . . ?
Cl3' C1SB Cl2' 115.2(3) . . ?
Cl1B C1SB Cl2' 99.4(2) . . ?
Cl2B C1SB Cl2' 18.3(2) . . ?
Cl3B C1SB Cl2' 127.3(2) . . ?
Cl3' C1SB Cl1' 120.3(3) . . ?
Cl1B C1SB Cl1' 7.8(3) . . ?
Cl2B C1SB Cl1' 109.1(3) . . ?
Cl3B C1SB Cl1' 103.5(2) . . ?
Cl2' C1SB Cl1' 99.9(3) . . ?
F4S B1S F1S 109.41(13) . . ?
F4S B1S F2S 110.04(14) . . ?
F1S B1S F2S 110.91(13) . . ?
F4S B1S F3S 109.98(11) . . ?
F1S B1S F3S 108.57(14) . . ?
F2S B1S F3S 107.91(12) . . ?
C1SA Cl2" Cl1" 47.2(3) . . ?
C1SA Cl1" Cl2" 45.0(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 C40 2.1828(11) . ?
Rh1 C39 2.1870(11) . ?
Rh1 C36 2.1937(11) . ?
Rh1 C37 2.2024(10) . ?
Rh1 P2 2.3717(3) . ?
Rh1 P1 2.3854(3) . ?
C1 O2 1.4412(14) . ?
C1 O1 1.4415(12) . ?
C1 C2 1.5316(16) . ?
C1 C13 1.5439(15) . ?
O1 C9 1.3833(12) . ?
P1 C8 1.8384(10) . ?
P1 C24 1.8510(11) . ?
P1 C27 1.8729(10) . ?
P2 C19 1.8331(10) . ?
P2 C30 1.8520(11) . ?
P2 C33 1.8741(11) . ?
C2 C3 1.5398(17) . ?
O2 C20 1.3803(14) . ?
C3 C4 1.5222(14) . ?
C3 C11 1.5335(16) . ?
C3 C10 1.5414(16) . ?
C4 C5 1.3944(15) . ?
C4 C9 1.4060(14) . ?
C5 C6 1.4006(14) . ?
C6 C7 1.3911(14) . ?
C6 C12 1.5133(15) . ?
C7 C8 1.4108(13) . ?
C8 C9 1.4001(13) . ?
C13 C14 1.5416(18) . ?
C14 C15 1.5203(17) . ?
C14 C22 1.5324(19) . ?
C14 C21 1.5434(19) . ?
C15 C16 1.3944(18) . ?
C15 C20 1.4054(14) . ?
C16 C17 1.3995(19) . ?
C17 C18 1.3957(15) . ?
C17 C23 1.5091(17) . ?
C18 C19 1.4111(15) . ?
C19 C20 1.3955(15) . ?
C24 C26 1.5330(17) . ?
C24 C25 1.5374(17) . ?
C27 C29 1.5344(17) . ?
C27 C28 1.5361(15) . ?
C30 C32 1.5329(15) . ?
C30 C31 1.5427(16) . ?
C33 C35 1.5353(16) . ?
C33 C34 1.5400(15) . ?
C36 C37 1.3913(17) . ?
C36 C41 1.5355(18) . ?
C37 C38 1.5382(18) . ?
C38 C39 1.5374(16) . ?
C38 C42 1.5490(19) . ?
C39 C40 1.3908(17) . ?
C40 C41 1.5390(17) . ?
C41 C42 1.5481(18) . ?
C1SA Cl2" 1.709(7) . ?
C1SA Cl3A 1.7496(18) . ?
C1SA Cl1A 1.7585(18) . ?
C1SA Cl2A 1.7632(17) . ?
C1SA Cl1" 1.774(7) . ?
C1SA Cl3" 1.813(9) . ?
C1SB Cl3' 1.586(6) . ?
C1SB Cl1B 1.741(2) . ?
C1SB Cl2B 1.7584(16) . ?
C1SB Cl3B 1.7799(18) . ?
C1SB Cl2' 1.818(6) . ?
C1SB Cl1' 1.822(9) . ?
B1S F4S 1.3875(17) . ?
B1S F1S 1.389(2) . ?
B1S F2S 1.3901(19) . ?
B1S F3S 1.4007(18) . ?
Cl2" Cl1" 2.415(13) . ?
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
O2 C1 O1 C9 75.77(11) . . . . ?
C2 C1 O1 C9 -37.90(12) . . . . ?
C13 C1 O1 C9 -164.74(9) . . . . ?
C40 Rh1 P1 C8 -177.34(11) . . . . ?
C39 Rh1 P1 C8 71.48(8) . . . . ?
C36 Rh1 P1 C8 153.73(5) . . . . ?
C37 Rh1 P1 C8 116.72(5) . . . . ?
P2 Rh1 P1 C8 -52.92(3) . . . . ?
C40 Rh1 P1 C24 -53.01(11) . . . . ?
C39 Rh1 P1 C24 -164.19(7) . . . . ?
C36 Rh1 P1 C24 -81.94(5) . . . . ?
C37 Rh1 P1 C24 -118.95(5) . . . . ?
P2 Rh1 P1 C24 71.41(4) . . . . ?
C40 Rh1 P1 C27 70.43(11) . . . . ?
C39 Rh1 P1 C27 -40.75(8) . . . . ?
C36 Rh1 P1 C27 41.50(5) . . . . ?
C37 Rh1 P1 C27 4.49(5) . . . . ?
P2 Rh1 P1 C27 -165.15(4) . . . . ?
C40 Rh1 P2 C19 109.88(5) . . . . ?
C39 Rh1 P2 C19 146.74(5) . . . . ?
C36 Rh1 P2 C19 63.74(8) . . . . ?
C37 Rh1 P2 C19 166.34(12) . . . . ?
P1 Rh1 P2 C19 -56.51(4) . . . . ?
C40 Rh1 P2 C30 -126.20(5) . . . . ?
C39 Rh1 P2 C30 -89.34(5) . . . . ?
C36 Rh1 P2 C30 -172.33(7) . . . . ?
C37 Rh1 P2 C30 -69.74(12) . . . . ?
P1 Rh1 P2 C30 67.41(4) . . . . ?
C40 Rh1 P2 C33 -1.17(5) . . . . ?
C39 Rh1 P2 C33 35.69(5) . . . . ?
C36 Rh1 P2 C33 -47.30(8) . . . . ?
C37 Rh1 P2 C33 55.29(13) . . . . ?
P1 Rh1 P2 C33 -167.56(4) . . . . ?
O2 C1 C2 C3 -129.33(9) . . . . ?
O1 C1 C2 C3 -13.64(13) . . . . ?
C13 C1 C2 C3 106.40(11) . . . . ?
O1 C1 O2 C20 71.05(10) . . . . ?
C2 C1 O2 C20 -169.36(8) . . . . ?
C13 C1 O2 C20 -42.76(11) . . . . ?
C1 C2 C3 C4 52.51(12) . . . . ?
C1 C2 C3 C11 173.14(9) . . . . ?
C1 C2 C3 C10 -68.18(11) . . . . ?
C11 C3 C4 C5 13.23(16) . . . . ?
C2 C3 C4 C5 130.54(12) . . . . ?
C10 C3 C4 C5 -109.11(13) . . . . ?
C11 C3 C4 C9 -163.29(11) . . . . ?
C2 C3 C4 C9 -45.98(12) . . . . ?
C10 C3 C4 C9 74.37(13) . . . . ?
C9 C4 C5 C6 -1.30(17) . . . . ?
C3 C4 C5 C6 -177.76(11) . . . . ?
C4 C5 C6 C7 -0.30(17) . . . . ?
C4 C5 C6 C12 178.27(11) . . . . ?
C5 C6 C7 C8 0.96(17) . . . . ?
C12 C6 C7 C8 -177.63(11) . . . . ?
C6 C7 C8 C9 0.03(16) . . . . ?
C6 C7 C8 P1 177.07(9) . . . . ?
C24 P1 C8 C9 -13.86(11) . . . . ?
C27 P1 C8 C9 -127.57(10) . . . . ?
Rh1 P1 C8 C9 110.89(9) . . . . ?
C24 P1 C8 C7 169.49(8) . . . . ?
C27 P1 C8 C7 55.78(9) . . . . ?
Rh1 P1 C8 C7 -65.75(8) . . . . ?
C1 O1 C9 C8 -133.07(10) . . . . ?
C1 O1 C9 C4 47.85(13) . . . . ?
C7 C8 C9 O1 179.24(9) . . . . ?
P1 C8 C9 O1 2.67(14) . . . . ?
C7 C8 C9 C4 -1.71(15) . . . . ?
P1 C8 C9 C4 -178.28(8) . . . . ?
C5 C4 C9 O1 -178.59(10) . . . . ?
C3 C4 C9 O1 -1.83(14) . . . . ?
C5 C4 C9 C8 2.35(16) . . . . ?
C3 C4 C9 C8 179.11(9) . . . . ?
O2 C1 C13 C14 -7.06(13) . . . . ?
O1 C1 C13 C14 -122.79(10) . . . . ?
C2 C1 C13 C14 112.57(12) . . . . ?
C1 C13 C14 C15 49.14(13) . . . . ?
C1 C13 C14 C22 171.02(11) . . . . ?
C1 C13 C14 C21 -70.02(13) . . . . ?
C22 C14 C15 C16 11.89(18) . . . . ?
C13 C14 C15 C16 130.88(12) . . . . ?
C21 C14 C15 C16 -109.20(14) . . . . ?
C22 C14 C15 C20 -166.90(11) . . . . ?
C13 C14 C15 C20 -47.91(14) . . . . ?
C21 C14 C15 C20 72.01(13) . . . . ?
C20 C15 C16 C17 -1.56(17) . . . . ?
C14 C15 C16 C17 179.67(11) . . . . ?
C15 C16 C17 C18 -1.63(17) . . . . ?
C15 C16 C17 C23 175.24(11) . . . . ?
C16 C17 C18 C19 3.06(16) . . . . ?
C23 C17 C18 C19 -173.87(10) . . . . ?
C17 C18 C19 C20 -1.19(15) . . . . ?
C17 C18 C19 P2 175.08(8) . . . . ?
C30 P2 C19 C20 -7.58(11) . . . . ?
C33 P2 C19 C20 -122.28(9) . . . . ?
Rh1 P2 C19 C20 115.19(9) . . . . ?
C30 P2 C19 C18 176.64(7) . . . . ?
C33 P2 C19 C18 61.94(8) . . . . ?
Rh1 P2 C19 C18 -60.60(8) . . . . ?
C1 O2 C20 C19 -133.25(9) . . . . ?
C1 O2 C20 C15 47.71(12) . . . . ?
C18 C19 C20 O2 178.82(9) . . . . ?
P2 C19 C20 O2 3.14(14) . . . . ?
C18 C19 C20 C15 -2.18(15) . . . . ?
P2 C19 C20 C15 -177.86(8) . . . . ?
C16 C15 C20 O2 -177.45(10) . . . . ?
C14 C15 C20 O2 1.44(14) . . . . ?
C16 C15 C20 C19 3.54(16) . . . . ?
C14 C15 C20 C19 -177.57(10) . . . . ?
C8 P1 C24 C26 -63.02(9) . . . . ?
C27 P1 C24 C26 44.87(10) . . . . ?
Rh1 P1 C24 C26 171.87(8) . . . . ?
C8 P1 C24 C25 168.41(7) . . . . ?
C27 P1 C24 C25 -83.70(8) . . . . ?
Rh1 P1 C24 C25 43.30(8) . . . . ?
C8 P1 C27 C29 42.22(9) . . . . ?
C24 P1 C27 C29 -73.22(10) . . . . ?
Rh1 P1 C27 C29 161.74(8) . . . . ?
C8 P1 C27 C28 169.72(9) . . . . ?
C24 P1 C27 C28 54.28(10) . . . . ?
Rh1 P1 C27 C28 -70.76(9) . . . . ?
C19 P2 C30 C32 -68.86(10) . . . . ?
C33 P2 C30 C32 40.28(10) . . . . ?
Rh1 P2 C30 C32 170.00(8) . . . . ?
C19 P2 C30 C31 163.22(7) . . . . ?
C33 P2 C30 C31 -87.64(8) . . . . ?
Rh1 P2 C30 C31 42.08(8) . . . . ?
C19 P2 C33 C35 172.28(8) . . . . ?
C30 P2 C33 C35 54.32(9) . . . . ?
Rh1 P2 C33 C35 -71.90(8) . . . . ?
C19 P2 C33 C34 44.81(9) . . . . ?
C30 P2 C33 C34 -73.14(9) . . . . ?
Rh1 P2 C33 C34 160.64(7) . . . . ?
C40 Rh1 C36 C37 102.58(8) . . . . ?
C39 Rh1 C36 C37 65.37(7) . . . . ?
P2 Rh1 C36 C37 154.68(6) . . . . ?
P1 Rh1 C36 C37 -86.10(7) . . . . ?
C40 Rh1 C36 C41 -2.88(7) . . . . ?
C39 Rh1 C36 C41 -40.10(7) . . . . ?
C37 Rh1 C36 C41 -105.47(11) . . . . ?
P2 Rh1 C36 C41 49.22(11) . . . . ?
P1 Rh1 C36 C41 168.43(7) . . . . ?
C41 C36 C37 C38 -0.10(11) . . . . ?
Rh1 C36 C37 C38 -91.39(7) . . . . ?
C41 C36 C37 Rh1 91.29(7) . . . . ?
C40 Rh1 C37 C36 -65.50(8) . . . . ?
C39 Rh1 C37 C36 -102.48(8) . . . . ?
P2 Rh1 C37 C36 -123.76(12) . . . . ?
P1 Rh1 C37 C36 99.10(7) . . . . ?
C40 Rh1 C37 C38 39.55(7) . . . . ?
C39 Rh1 C37 C38 2.58(7) . . . . ?
C36 Rh1 C37 C38 105.05(10) . . . . ?
P2 Rh1 C37 C38 -18.71(17) . . . . ?
P1 Rh1 C37 C38 -155.85(7) . . . . ?
C36 C37 C38 C39 68.87(11) . . . . ?
Rh1 C37 C38 C39 -3.39(9) . . . . ?
C36 C37 C38 C42 -33.83(10) . . . . ?
Rh1 C37 C38 C42 -106.10(7) . . . . ?
C37 C38 C39 C40 -69.11(11) . . . . ?
C42 C38 C39 C40 33.91(12) . . . . ?
C37 C38 C39 Rh1 3.42(9) . . . . ?
C42 C38 C39 Rh1 106.44(9) . . . . ?
C36 Rh1 C39 C40 66.03(7) . . . . ?
C37 Rh1 C39 C40 102.92(8) . . . . ?
P2 Rh1 C39 C40 -82.65(6) . . . . ?
P1 Rh1 C39 C40 153.92(6) . . . . ?
C40 Rh1 C39 C38 -105.50(10) . . . . ?
C36 Rh1 C39 C38 -39.47(8) . . . . ?
C37 Rh1 C39 C38 -2.58(7) . . . . ?
P2 Rh1 C39 C38 171.85(7) . . . . ?
P1 Rh1 C39 C38 48.42(12) . . . . ?
C38 C39 C40 C41 0.14(12) . . . . ?
Rh1 C39 C40 C41 -91.78(8) . . . . ?
C38 C39 C40 Rh1 91.92(8) . . . . ?
C36 Rh1 C40 C39 -101.82(7) . . . . ?
C37 Rh1 C40 C39 -65.00(7) . . . . ?
P2 Rh1 C40 C39 102.04(6) . . . . ?
P1 Rh1 C40 C39 -133.32(10) . . . . ?
C39 Rh1 C40 C41 104.70(9) . . . . ?
C36 Rh1 C40 C41 2.88(7) . . . . ?
C37 Rh1 C40 C41 39.70(7) . . . . ?
P2 Rh1 C40 C41 -153.26(7) . . . . ?
P1 Rh1 C40 C41 -28.63(15) . . . . ?
C37 C36 C41 C40 -69.13(11) . . . . ?
Rh1 C36 C41 C40 3.80(9) . . . . ?
C37 C36 C41 C42 34.02(11) . . . . ?
Rh1 C36 C41 C42 106.95(8) . . . . ?
C39 C40 C41 C36 68.89(11) . . . . ?
Rh1 C40 C41 C36 -3.82(9) . . . . ?
C39 C40 C41 C42 -34.21(12) . . . . ?
Rh1 C40 C41 C42 -106.92(8) . . . . ?
C36 C41 C42 C38 -51.60(11) . . . . ?
C40 C41 C42 C38 52.01(11) . . . . ?
C39 C38 C42 C41 -51.66(11) . . . . ?
C37 C38 C42 C41 51.58(10) . . . . ?
Cl3A C1SA Cl2" Cl1" 113.5(3) . . . . ?
Cl1A C1SA Cl2" Cl1" -0.3(2) . . . . ?
Cl2A C1SA Cl2" Cl1" -138.5(8) . . . . ?
Cl3" C1SA Cl2" Cl1" 127.0(4) . . . . ?
Cl3A C1SA Cl1" Cl2" -107.7(4) . . . . ?
Cl1A C1SA Cl1" Cl2" 178.5(13) . . . . ?
Cl2A C1SA Cl1" Cl2" 12.5(3) . . . . ?
Cl3" C1SA Cl1" Cl2" -100.8(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347322
