#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:21:24 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714672.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_7714672
loop_
_publ_author_name
'Tsurusaki, Akihiro'
'Takechi, Shingo'
'Kamikawa, Ken'
_publ_section_title
;
 Diphosphene with a phosphineborane tether and its rhodium complex.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2929
_journal_page_last               2936
_journal_paper_doi               10.1039/d3dt03509c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C53 H76 B P3 Rh, B F4, 2(C2 H4 Cl2), [C2H4Cl2]'
_chemical_formula_sum            'C59 H88 B2 Cl6 F4 P3 Rh'
_chemical_formula_weight         1303.43
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_chemical_temperature_decomposition 424.15
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-11-30 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                97.4885(16)
_cell_angle_beta                 96.6648(17)
_cell_angle_gamma                101.8517(17)
_cell_formula_units_Z            2
_cell_length_a                   10.4512(2)
_cell_length_b                   13.8345(3)
_cell_length_c                   23.1447(4)
_cell_measurement_reflns_used    23307
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      75.7040
_cell_measurement_theta_min      1.8680
_cell_volume                     3211.79(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL-2014/7 and Yadokari-XG 2009 (Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45374
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.986
_diffrn_reflns_theta_min         1.946
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloroethane/diisopropyl ether'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         13105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0527
_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)+(0.0677P)²+6.7178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11689
_reflns_number_total             13105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03509c2.cif
_cod_data_source_block           RhPP
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been given
as '151 \%C, decomp.'. The value '151 \%C, decomp.' was changed to
'424.15' -- it was converted from degrees Celsius (C) to kelvins (K).

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714671--7714672.cif.
;
_cod_original_cell_volume        3211.78(11)
_cod_database_code               7714672
_shelx_shelxl_version_number     2014/7
_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_min   0.436
_shelx_estimated_absorpt_t_max   0.769
_oxdiff_exptl_absorpt_empirical_full_min 0.577
_oxdiff_exptl_absorpt_empirical_full_max 2.322
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.47260(2) 0.22879(2) 0.30297(2) 0.02168(8) Uani 1 1 d . . . . .
P3 P 0.38955(7) -0.05366(6) 0.31639(3) 0.02047(16) Uani 1 1 d . . . . .
P1 P 0.29034(7) 0.15171(6) 0.23724(3) 0.02039(16) Uani 1 1 d . . . . .
P2 P 0.09349(8) 0.15042(6) 0.22307(3) 0.02309(16) Uani 1 1 d . . . . .
Cl1 Cl 0.17758(9) 0.10018(7) 0.55500(4) 0.0400(2) Uani 1 1 d . . . . .
C51 C 0.6294(4) 0.3133(3) 0.37919(18) 0.0380(9) Uani 1 1 d . . . . .
H51 H 0.6047 0.2607 0.4011 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2550(3) -0.0541(2) 0.20709(13) 0.0203(6) Uani 1 1 d . . . . .
C3 C 0.2406(3) -0.1448(2) 0.17042(14) 0.0231(6) Uani 1 1 d . . . . .
H3 H 0.2057 -0.2055 0.1839 0.028 Uiso 1 1 calc R U . . .
C37 C -0.0502(5) 0.4312(4) 0.1750(2) 0.0496(11) Uani 1 1 d . . . . .
H37 H -0.0628 0.4394 0.1335 0.074 Uiso 1 1 calc R U . . .
H37A H -0.0188 0.4970 0.1996 0.074 Uiso 1 1 calc R U . . .
H37B H -0.1343 0.3978 0.1856 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1019(3) 0.4405(2) 0.35193(15) 0.0239(6) Uani 1 1 d . . . . .
C27 C 0.2218(3) -0.1045(2) 0.39986(14) 0.0240(6) Uani 1 1 d . . . . .
H27 H 0.1506 -0.0995 0.3718 0.029 Uiso 1 1 calc R U . . .
C1 C 0.2984(3) 0.0380(2) 0.18723(13) 0.0223(6) Uani 1 1 d . . . . .
C28 C 0.0712(3) 0.2605(2) 0.27238(14) 0.0218(6) Uani 1 1 d . . . . .
C29 C 0.0705(3) 0.3525(2) 0.25036(14) 0.0234(6) Uani 1 1 d . . . . .
C30 C 0.0885(3) 0.4393(2) 0.29178(14) 0.0234(6) Uani 1 1 d . . . . .
H30 H 0.0918 0.5011 0.2776 0.028 Uiso 1 1 calc R U . . .
C32 C 0.0827(3) 0.3476(2) 0.37097(14) 0.0239(6) Uani 1 1 d . . . . .
H32 H 0.0834 0.3458 0.4119 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1989(3) -0.1257(3) 0.45534(15) 0.0273(7) Uani 1 1 d . . . . .
H26 H 0.1125 -0.1332 0.4657 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2325(3) -0.0612(2) 0.26997(13) 0.0224(6) Uani 1 1 d . . . . .
H7 H 0.1707 -0.1253 0.2712 0.027 Uiso 1 1 calc R U . . .
H7A H 0.1922 -0.0060 0.2851 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3435(3) 0.0361(2) 0.13139(14) 0.0264(7) Uani 1 1 d . . . . .
C21 C 0.4024(3) -0.2493(3) 0.27562(16) 0.0301(7) Uani 1 1 d . . . . .
H21 H 0.3164 -0.2682 0.2859 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3489(3) -0.0907(2) 0.38554(14) 0.0232(6) Uani 1 1 d . . . . .
C33 C 0.0628(3) 0.2577(2) 0.33315(14) 0.0218(6) Uani 1 1 d . . . . .
C23 C 0.4530(3) -0.1013(3) 0.42638(14) 0.0268(7) Uani 1 1 d . . . . .
H23 H 0.5398 -0.0927 0.4165 0.032 Uiso 1 1 calc R U . . .
C38 C 0.1256(3) 0.5381(3) 0.39557(15) 0.0285(7) Uani 1 1 d . . . . .
C46 C 0.4136(3) 0.3674(2) 0.31415(16) 0.0279(7) Uani 1 1 d . . . . .
H46 H 0.3246 0.3304 0.3053 0.034 Uiso 1 1 calc R U . . .
C47 C 0.4906(4) 0.3677(3) 0.26809(18) 0.0321(7) Uani 1 1 d . . . . .
H47 H 0.4504 0.3287 0.2311 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0351(3) 0.1618(2) 0.36244(14) 0.0248(6) Uani 1 1 d . . . . .
C16 C 0.4662(3) -0.1484(2) 0.28390(14) 0.0231(6) Uani 1 1 d . . . . .
C34 C 0.0525(4) 0.3676(3) 0.18494(15) 0.0308(7) Uani 1 1 d . . . . .
C4 C 0.2767(3) -0.1481(2) 0.11442(14) 0.0257(6) Uani 1 1 d . . . . .
C25 C 0.3033(4) -0.1358(3) 0.49578(15) 0.0298(7) Uani 1 1 d . . . . .
H25 H 0.2876 -0.1506 0.5336 0.036 Uiso 1 1 calc R U . . .
C45 C -0.0514(4) 0.0707(3) 0.32048(17) 0.0322(7) Uani 1 1 d . . . . .
H45 H -0.0009 0.0486 0.2901 0.048 Uiso 1 1 calc R U . . .
H45A H -0.1301 0.0890 0.3018 0.048 Uiso 1 1 calc R U . . .
H45B H -0.0783 0.0162 0.3428 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3301(3) -0.0571(3) 0.09740(14) 0.0282(7) Uani 1 1 d . . . . .
H5 H 0.3594 -0.0589 0.0600 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2659(4) -0.2476(3) 0.07396(15) 0.0342(8) Uani 1 1 d . . . . .
C44 C 0.1660(3) 0.1390(3) 0.38739(15) 0.0280(7) Uani 1 1 d . . . . .
H44 H 0.1480 0.0793 0.4064 0.042 Uiso 1 1 calc R U . . .
H44A H 0.2165 0.1960 0.4164 0.042 Uiso 1 1 calc R U . . .
H44B H 0.2172 0.1271 0.3553 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3214(6) 0.2041(3) 0.1023(2) 0.0569(14) Uani 1 1 d . . . . .
H14 H 0.3043 0.2297 0.1415 0.085 Uiso 1 1 calc R U . . .
H14A H 0.2377 0.1697 0.0777 0.085 Uiso 1 1 calc R U . . .
H14B H 0.3644 0.2600 0.0842 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5920(4) -0.1220(3) 0.26781(17) 0.0336(8) Uani 1 1 d . . . . .
H17 H 0.6360 -0.0536 0.2725 0.040 Uiso 1 1 calc R U . . .
C52 C 0.6001(4) 0.4134(3) 0.40070(19) 0.0419(9) Uani 1 1 d . . . . .
H52 H 0.6652 0.4672 0.3889 0.050 Uiso 1 1 calc R U . . .
H52A H 0.6103 0.4240 0.4443 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4636(4) -0.3217(3) 0.25252(17) 0.0349(8) Uani 1 1 d . . . . .
H20 H 0.4195 -0.3902 0.2469 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4294(4) -0.1245(3) 0.48117(15) 0.0319(7) Uani 1 1 d . . . . .
H24 H 0.4998 -0.1326 0.5087 0.038 Uiso 1 1 calc R U . . .
C53 C 0.4606(4) 0.4210(3) 0.37624(18) 0.0362(8) Uani 1 1 d . . . . .
H53 H 0.3983 0.3929 0.4021 0.043 Uiso 1 1 calc R U . . .
H53A H 0.4588 0.4925 0.3774 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2192(5) 0.6221(3) 0.37430(19) 0.0409(9) Uani 1 1 d . . . . .
H39 H 0.1773 0.6361 0.3371 0.061 Uiso 1 1 calc R U . . .
H39A H 0.3015 0.6015 0.3682 0.061 Uiso 1 1 calc R U . . .
H39B H 0.2388 0.6826 0.4040 0.061 Uiso 1 1 calc R U . . .
C36 C 0.1846(4) 0.4239(3) 0.17018(17) 0.0409(9) Uani 1 1 d . . . . .
H36 H 0.2514 0.3843 0.1760 0.061 Uiso 1 1 calc R U . . .
H36A H 0.2135 0.4887 0.1961 0.061 Uiso 1 1 calc R U . . .
H36B H 0.1730 0.4347 0.1291 0.061 Uiso 1 1 calc R U . . .
C50 C 0.6887(3) 0.2926(3) 0.3308(2) 0.0407(10) Uani 1 1 d . . . . .
H50 H 0.7039 0.2271 0.3229 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4117(5) 0.1310(3) 0.10791(17) 0.0412(10) Uani 1 1 d . . . . .
C49 C 0.7320(4) 0.3623(3) 0.2889(2) 0.0495(11) Uani 1 1 d . . . . .
H49 H 0.7466 0.3227 0.2524 0.059 Uiso 1 1 calc R U . . .
H49A H 0.8174 0.4077 0.3068 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5890(4) -0.2952(3) 0.23740(17) 0.0379(8) Uani 1 1 d . . . . .
H19 H 0.6312 -0.3453 0.2218 0.045 Uiso 1 1 calc R U . . .
C43 C -0.0414(4) 0.1786(3) 0.41468(18) 0.0361(8) Uani 1 1 d . . . . .
H43 H -0.0680 0.1155 0.4296 0.054 Uiso 1 1 calc R U . . .
H43A H -0.1203 0.2024 0.4015 0.054 Uiso 1 1 calc R U . . .
H43B H 0.0154 0.2286 0.4461 0.054 Uiso 1 1 calc R U . . .
C35 C 0.0026(5) 0.2724(3) 0.13979(18) 0.0490(11) Uani 1 1 d . . . . .
H35 H -0.0158 0.2902 0.1005 0.073 Uiso 1 1 calc R U . . .
H35A H -0.0786 0.2332 0.1500 0.073 Uiso 1 1 calc R U . . .
H35B H 0.0701 0.2326 0.1398 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2051(5) -0.2429(3) 0.01129(17) 0.0427(9) Uani 1 1 d . . . . .
H11 H 0.1156 -0.2316 0.0116 0.064 Uiso 1 1 calc R U . . .
H11A H 0.2012 -0.3061 -0.0142 0.064 Uiso 1 1 calc R U . . .
H11B H 0.2596 -0.1878 -0.0037 0.064 Uiso 1 1 calc R U . . .
C41 C 0.1866(5) 0.5275(3) 0.45706(17) 0.0394(9) Uani 1 1 d . . . . .
H41 H 0.2046 0.5922 0.4829 0.059 Uiso 1 1 calc R U . . .
H41A H 0.2694 0.5055 0.4546 0.059 Uiso 1 1 calc R U . . .
H41B H 0.1250 0.4781 0.4730 0.059 Uiso 1 1 calc R U . . .
C40 C -0.0065(4) 0.5678(3) 0.40007(19) 0.0439(9) Uani 1 1 d . . . . .
H40 H -0.0682 0.5134 0.4123 0.066 Uiso 1 1 calc R U . . .
H40A H -0.0434 0.5804 0.3616 0.066 Uiso 1 1 calc R U . . .
H40B H 0.0073 0.6285 0.4292 0.066 Uiso 1 1 calc R U . . .
C48 C 0.6326(4) 0.4252(3) 0.2727(2) 0.0453(10) Uani 1 1 d . . . . .
H48 H 0.6481 0.4855 0.3030 0.054 Uiso 1 1 calc R U . . .
H48A H 0.6470 0.4475 0.2346 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5402(5) 0.1821(4) 0.1494(2) 0.0592(15) Uani 1 1 d . . . . .
H15 H 0.5837 0.2416 0.1346 0.089 Uiso 1 1 calc R U . . .
H15A H 0.5991 0.1355 0.1512 0.089 Uiso 1 1 calc R U . . .
H15B H 0.5197 0.2017 0.1889 0.089 Uiso 1 1 calc R U . . .
C18 C 0.6523(4) -0.1955(3) 0.2451(2) 0.0427(9) Uani 1 1 d . . . . .
H18 H 0.7383 -0.1772 0.2347 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4082(5) -0.2637(4) 0.0731(2) 0.0557(13) Uani 1 1 d . . . . .
H9 H 0.4623 -0.2069 0.0595 0.084 Uiso 1 1 calc R U . . .
H9A H 0.4055 -0.3254 0.0463 0.084 Uiso 1 1 calc R U . . .
H9B H 0.4468 -0.2691 0.1129 0.084 Uiso 1 1 calc R U . . .
C13 C 0.4510(5) 0.1052(3) 0.04690(19) 0.0483(11) Uani 1 1 d . . . . .
H13 H 0.3712 0.0787 0.0179 0.072 Uiso 1 1 calc R U . . .
H13A H 0.5044 0.0547 0.0481 0.072 Uiso 1 1 calc R U . . .
H13B H 0.5026 0.1656 0.0357 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1844(7) -0.3354(3) 0.0968(2) 0.0622(15) Uani 1 1 d . . . . .
H10 H 0.2259 -0.3398 0.1363 0.093 Uiso 1 1 calc R U . . .
H10A H 0.1803 -0.3976 0.0702 0.093 Uiso 1 1 calc R U . . .
H10B H 0.0948 -0.3253 0.0986 0.093 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3459(2) 0.32519(9) 0.53612(6) 0.0821(5) Uani 1 1 d . . . . .
C55 C 0.3180(6) 0.2866(3) 0.6050(2) 0.0588(14) Uani 1 1 d . . . . .
H55 H 0.3897 0.2544 0.6189 0.071 Uiso 1 1 calc R U . . .
H55A H 0.3221 0.3464 0.6344 0.071 Uiso 1 1 calc R U . . .
C54 C 0.1892(6) 0.2160(4) 0.6020(2) 0.0572(12) Uani 1 1 d . . . . .
H54 H 0.1174 0.2474 0.5874 0.069 Uiso 1 1 calc R U . . .
H54A H 0.1765 0.2024 0.6422 0.069 Uiso 1 1 calc R U . . .
Cl4 Cl 0.5248(3) 0.48167(19) 0.10678(14) 0.0740(8) Uani 0.638(4) 1 d . . P A 1
F2 F 0.0735(2) 0.68233(19) 0.24647(13) 0.0474(6) Uani 1 1 d . . . . .
F3 F -0.0388(2) 0.7951(2) 0.28340(14) 0.0618(8) Uani 1 1 d . . . . .
F4 F -0.1017(3) 0.7125(3) 0.19108(11) 0.0591(7) Uani 1 1 d . . . . .
Cl3 Cl 0.8198(3) 0.6416(2) 0.01291(12) 0.0957(11) Uani 0.638(4) 1 d . . P A 1
F1 F -0.1348(2) 0.6306(2) 0.26739(15) 0.0607(8) Uani 1 1 d . . . . .
B2 B -0.0512(4) 0.7040(3) 0.2469(2) 0.0329(8) Uani 1 1 d . . . . .
C56 C 0.7497(14) 0.5465(10) 0.0536(6) 0.091(4) Uani 0.638(4) 1 d . . P A 1
H56 H 0.6930 0.4911 0.0244 0.109 Uiso 0.638(4) 1 calc R U P A 1
H56A H 0.8237 0.5202 0.0713 0.109 Uiso 0.638(4) 1 calc R U P A 1
C57 C 0.6752(14) 0.5668(10) 0.0983(8) 0.093(5) Uani 0.638(4) 1 d . . P A 1
H57 H 0.6521 0.6317 0.0941 0.112 Uiso 0.638(4) 1 calc R U P A 1
H57A H 0.7352 0.5776 0.1361 0.112 Uiso 0.638(4) 1 calc R U P A 1
B1 B 0.5049(4) 0.0777(3) 0.33138(17) 0.0256(7) Uani 1 1 d . . . . .
H1 H 0.588(6) 0.068(4) 0.359(2) 0.063(16) Uiso 1 1 d . . . . .
H1A H 0.438(4) 0.122(3) 0.3521(19) 0.034(11) Uiso 1 1 d . . . . .
H1B H 0.542(3) 0.102(2) 0.2876(14) 0.008(7) Uiso 1 1 d . . . . .
Cl5 Cl 0.6694(5) 0.5619(4) -0.00671(17) 0.0802(15) Uani 0.362(4) 1 d . . P A 2
Cl6 Cl 0.5945(6) 0.4658(4) 0.1186(2) 0.0832(17) Uani 0.362(4) 1 d . . P A 2
C58 C 0.691(2) 0.6030(18) 0.0557(14) 0.115(10) Uani 0.362(4) 1 d . . P A 2
H58 H 0.6211 0.6388 0.0646 0.138 Uiso 0.362(4) 1 calc R U P A 2
H58A H 0.7773 0.6517 0.0657 0.138 Uiso 0.362(4) 1 calc R U P A 2
C59 C 0.6898(18) 0.5213(15) 0.0922(11) 0.073(7) Uani 0.362(4) 1 d . . P A 2
H59 H 0.7220 0.4701 0.0675 0.088 Uiso 0.362(4) 1 calc R U P A 2
H59A H 0.7626 0.5504 0.1251 0.088 Uiso 0.362(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
H1A Rh1 H1B 58.7(15) . . ?
H1A Rh1 C46 126.5(13) . . ?
H1B Rh1 C46 174.5(9) . . ?
H1A Rh1 C47 164.5(13) . . ?
H1B Rh1 C47 136.3(9) . . ?
C46 Rh1 C47 38.34(14) . . ?
H1A Rh1 C50 101.9(13) . . ?
H1B Rh1 C50 80.3(9) . . ?
C46 Rh1 C50 96.32(13) . . ?
C47 Rh1 C50 80.40(15) . . ?
H1A Rh1 P1 91.0(12) . . ?
H1B Rh1 P1 88.1(9) . . ?
C46 Rh1 P1 93.38(9) . . ?
C47 Rh1 P1 93.07(10) . . ?
C50 Rh1 P1 154.54(12) . . ?
H1A Rh1 C51 86.2(12) . . ?
H1B Rh1 C51 98.7(9) . . ?
C46 Rh1 C51 80.61(13) . . ?
C47 Rh1 C51 87.25(14) . . ?
C50 Rh1 C51 35.32(16) . . ?
P1 Rh1 C51 169.90(11) . . ?
H1A Rh1 B1 28.6(13) . . ?
H1B Rh1 B1 30.5(9) . . ?
C46 Rh1 B1 154.42(14) . . ?
C47 Rh1 B1 165.12(14) . . ?
C50 Rh1 B1 88.36(14) . . ?
P1 Rh1 B1 92.97(9) . . ?
C51 Rh1 B1 89.18(13) . . ?
C16 P3 C22 105.38(15) . . ?
C16 P3 C7 108.28(14) . . ?
C22 P3 C7 106.59(15) . . ?
C16 P3 B1 112.73(16) . . ?
C22 P3 B1 109.48(16) . . ?
C7 P3 B1 113.86(16) . . ?
C1 P1 P2 101.80(10) . . ?
C1 P1 Rh1 117.95(10) . . ?
P2 P1 Rh1 138.96(4) . . ?
C28 P2 P1 106.15(10) . . ?
C50 C51 C52 125.2(4) . . ?
C50 C51 Rh1 70.7(2) . . ?
C52 C51 Rh1 110.0(2) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 C7 115.7(3) . . ?
C1 C2 C7 123.0(3) . . ?
C4 C3 C2 121.0(3) . . ?
C30 C31 C32 116.4(3) . . ?
C30 C31 C38 121.9(3) . . ?
C32 C31 C38 121.4(3) . . ?
C22 C27 C26 119.9(3) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 P1 115.9(2) . . ?
C6 C1 P1 125.7(2) . . ?
C33 C28 C29 118.8(3) . . ?
C33 C28 P2 121.2(2) . . ?
C29 C28 P2 119.9(2) . . ?
C30 C29 C28 117.4(3) . . ?
C30 C29 C34 115.4(3) . . ?
C28 C29 C34 127.2(3) . . ?
C31 C30 C29 123.9(3) . . ?
C33 C32 C31 123.3(3) . . ?
C27 C26 C25 119.8(3) . . ?
C2 C7 P3 110.1(2) . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C12 118.7(3) . . ?
C1 C6 C12 123.9(3) . . ?
C20 C21 C16 120.2(3) . . ?
C27 C22 C23 119.8(3) . . ?
C27 C22 P3 122.8(2) . . ?
C23 C22 P3 117.3(2) . . ?
C32 C33 C28 118.4(3) . . ?
C32 C33 C42 115.5(3) . . ?
C28 C33 C42 126.0(3) . . ?
C24 C23 C22 120.1(3) . . ?
C41 C38 C40 108.5(3) . . ?
C41 C38 C39 107.9(3) . . ?
C40 C38 C39 108.9(3) . . ?
C41 C38 C31 112.1(3) . . ?
C40 C38 C31 109.0(3) . . ?
C39 C38 C31 110.3(3) . . ?
C47 C46 C53 125.4(3) . . ?
C47 C46 Rh1 72.17(19) . . ?
C53 C46 Rh1 110.0(2) . . ?
C46 C47 C48 125.3(4) . . ?
C46 C47 Rh1 69.49(19) . . ?
C48 C47 Rh1 113.3(3) . . ?
C44 C42 C45 110.8(3) . . ?
C44 C42 C43 107.0(3) . . ?
C45 C42 C43 105.8(3) . . ?
C44 C42 C33 109.8(3) . . ?
C45 C42 C33 113.1(3) . . ?
C43 C42 C33 110.2(3) . . ?
C21 C16 C17 119.1(3) . . ?
C21 C16 P3 120.6(2) . . ?
C17 C16 P3 120.3(3) . . ?
C35 C34 C37 105.3(3) . . ?
C35 C34 C36 108.3(3) . . ?
C37 C34 C36 108.2(3) . . ?
C35 C34 C29 115.8(3) . . ?
C37 C34 C29 109.6(3) . . ?
C36 C34 C29 109.3(3) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C8 121.8(3) . . ?
C5 C4 C8 121.0(3) . . ?
C24 C25 C26 120.4(3) . . ?
C6 C5 C4 124.6(3) . . ?
C10 C8 C11 109.8(4) . . ?
C10 C8 C4 111.7(3) . . ?
C11 C8 C4 110.5(3) . . ?
C10 C8 C9 108.6(4) . . ?
C11 C8 C9 109.0(3) . . ?
C4 C8 C9 107.2(3) . . ?
C18 C17 C16 119.9(4) . . ?
C51 C52 C53 112.6(3) . . ?
C21 C20 C19 120.4(4) . . ?
C25 C24 C23 119.9(3) . . ?
C46 C53 C52 113.8(3) . . ?
C51 C50 C49 126.8(4) . . ?
C51 C50 Rh1 73.9(2) . . ?
C49 C50 Rh1 106.9(3) . . ?
C14 C12 C13 107.1(4) . . ?
C14 C12 C15 110.1(4) . . ?
C13 C12 C15 106.5(4) . . ?
C14 C12 C6 111.7(3) . . ?
C13 C12 C6 112.0(3) . . ?
C15 C12 C6 109.3(4) . . ?
C50 C49 C48 113.6(3) . . ?
C18 C19 C20 119.6(4) . . ?
C47 C48 C49 112.3(3) . . ?
C17 C18 C19 120.7(4) . . ?
C54 C55 Cl2 113.3(3) . . ?
C55 C54 Cl1 112.5(4) . . ?
F4 B2 F1 110.0(3) . . ?
F4 B2 F3 108.6(4) . . ?
F1 B2 F3 109.1(4) . . ?
F4 B2 F2 109.3(3) . . ?
F1 B2 F2 110.7(3) . . ?
F3 B2 F2 109.1(3) . . ?
C57 C56 Cl3 121.7(11) . . ?
C56 C57 Cl4 122.4(10) . . ?
H1 B1 H1A 118(4) . . ?
H1 B1 H1B 107(3) . . ?
H1A B1 H1B 116(3) . . ?
H1 B1 P3 103(3) . . ?
H1A B1 P3 100(2) . . ?
H1B B1 P3 111.7(15) . . ?
H1 B1 Rh1 126(3) . . ?
H1A B1 Rh1 57(2) . . ?
H1B B1 Rh1 60.2(16) . . ?
P3 B1 Rh1 130.48(19) . . ?
Cl5 C58 C59 110.4(19) . . ?
Cl6 C59 C58 134.2(17) . . ?
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 H1A 1.98(4) . ?
Rh1 H1B 2.04(3) . ?
Rh1 C46 2.126(3) . ?
Rh1 C47 2.161(3) . ?
Rh1 C50 2.234(3) . ?
Rh1 P1 2.2694(8) . ?
Rh1 C51 2.274(3) . ?
Rh1 B1 2.348(4) . ?
P3 C16 1.801(3) . ?
P3 C22 1.813(3) . ?
P3 C7 1.831(3) . ?
P3 B1 1.927(4) . ?
P1 C1 1.850(3) . ?
P1 P2 2.0414(11) . ?
P2 C28 1.852(3) . ?
Cl1 C54 1.789(5) . ?
C51 C50 1.368(6) . ?
C51 C52 1.513(5) . ?
C2 C3 1.391(4) . ?
C2 C1 1.416(4) . ?
C2 C7 1.513(4) . ?
C3 C4 1.389(4) . ?
C37 C34 1.537(6) . ?
C31 C30 1.381(5) . ?
C31 C32 1.397(5) . ?
C31 C38 1.534(5) . ?
C27 C22 1.387(5) . ?
C27 C26 1.390(5) . ?
C1 C6 1.425(4) . ?
C28 C33 1.424(4) . ?
C28 C29 1.432(4) . ?
C29 C30 1.401(5) . ?
C29 C34 1.551(4) . ?
C32 C33 1.386(5) . ?
C26 C25 1.395(5) . ?
C6 C5 1.392(5) . ?
C6 C12 1.555(5) . ?
C21 C20 1.380(5) . ?
C21 C16 1.396(5) . ?
C22 C23 1.401(5) . ?
C33 C42 1.558(4) . ?
C23 C24 1.385(5) . ?
C38 C41 1.528(5) . ?
C38 C40 1.530(5) . ?
C38 C39 1.531(5) . ?
C46 C47 1.408(5) . ?
C46 C53 1.505(5) . ?
C47 C48 1.518(5) . ?
C42 C44 1.531(5) . ?
C42 C45 1.535(5) . ?
C42 C43 1.544(5) . ?
C16 C17 1.397(5) . ?
C34 C35 1.527(6) . ?
C34 C36 1.539(5) . ?
C4 C5 1.394(5) . ?
C4 C8 1.536(5) . ?
C25 C24 1.381(5) . ?
C8 C10 1.526(6) . ?
C8 C11 1.530(5) . ?
C8 C9 1.550(6) . ?
C14 C12 1.526(7) . ?
C17 C18 1.381(6) . ?
C52 C53 1.531(5) . ?
C20 C19 1.384(6) . ?
C50 C49 1.496(7) . ?
C12 C13 1.534(5) . ?
C12 C15 1.536(7) . ?
C49 C48 1.531(7) . ?
C19 C18 1.381(6) . ?
Cl2 C55 1.783(6) . ?
C55 C54 1.481(8) . ?
Cl4 C57 1.807(12) . ?
F2 B2 1.397(5) . ?
F3 B2 1.397(5) . ?
F4 B2 1.366(5) . ?
Cl3 C56 1.799(14) . ?
F1 B2 1.370(5) . ?
C56 C57 1.400(19) . ?
B1 H1 1.06(6) . ?
B1 H1A 1.13(4) . ?
B1 H1B 1.19(3) . ?
Cl5 C58 1.46(3) . ?
Cl6 C59 1.38(3) . ?
C58 C59 1.50(3) . ?
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
C1 C2 C3 C4 4.3(5) . . . . ?
C7 C2 C3 C4 -170.8(3) . . . . ?
C3 C2 C1 C6 -8.0(5) . . . . ?
C7 C2 C1 C6 166.8(3) . . . . ?
C3 C2 C1 P1 171.8(2) . . . . ?
C7 C2 C1 P1 -13.4(4) . . . . ?
P2 P1 C1 C2 -77.2(2) . . . . ?
Rh1 P1 C1 C2 92.2(2) . . . . ?
P2 P1 C1 C6 102.6(3) . . . . ?
Rh1 P1 C1 C6 -88.0(3) . . . . ?
P1 P2 C28 C33 -80.8(2) . . . . ?
P1 P2 C28 C29 95.3(2) . . . . ?
C33 C28 C29 C30 12.7(4) . . . . ?
P2 C28 C29 C30 -163.5(2) . . . . ?
C33 C28 C29 C34 -167.7(3) . . . . ?
P2 C28 C29 C34 16.1(4) . . . . ?
C32 C31 C30 C29 -6.6(5) . . . . ?
C38 C31 C30 C29 178.2(3) . . . . ?
C28 C29 C30 C31 -2.5(5) . . . . ?
C34 C29 C30 C31 177.8(3) . . . . ?
C30 C31 C32 C33 5.6(5) . . . . ?
C38 C31 C32 C33 -179.1(3) . . . . ?
C22 C27 C26 C25 -1.9(5) . . . . ?
C3 C2 C7 P3 93.1(3) . . . . ?
C1 C2 C7 P3 -81.9(3) . . . . ?
C16 P3 C7 C2 -54.5(3) . . . . ?
C22 P3 C7 C2 -167.4(2) . . . . ?
B1 P3 C7 C2 71.8(3) . . . . ?
C2 C1 C6 C5 6.0(5) . . . . ?
P1 C1 C6 C5 -173.8(3) . . . . ?
C2 C1 C6 C12 -171.2(3) . . . . ?
P1 C1 C6 C12 9.0(5) . . . . ?
C26 C27 C22 C23 2.1(5) . . . . ?
C26 C27 C22 P3 -175.2(3) . . . . ?
C16 P3 C22 C27 -124.3(3) . . . . ?
C7 P3 C22 C27 -9.3(3) . . . . ?
B1 P3 C22 C27 114.3(3) . . . . ?
C16 P3 C22 C23 58.4(3) . . . . ?
C7 P3 C22 C23 173.3(3) . . . . ?
B1 P3 C22 C23 -63.1(3) . . . . ?
C31 C32 C33 C28 4.4(5) . . . . ?
C31 C32 C33 C42 -176.6(3) . . . . ?
C29 C28 C33 C32 -13.7(4) . . . . ?
P2 C28 C33 C32 162.5(2) . . . . ?
C29 C28 C33 C42 167.5(3) . . . . ?
P2 C28 C33 C42 -16.4(4) . . . . ?
C27 C22 C23 C24 -0.7(5) . . . . ?
P3 C22 C23 C24 176.7(3) . . . . ?
C30 C31 C38 C41 -158.9(3) . . . . ?
C32 C31 C38 C41 26.1(4) . . . . ?
C30 C31 C38 C40 81.0(4) . . . . ?
C32 C31 C38 C40 -94.0(4) . . . . ?
C30 C31 C38 C39 -38.6(4) . . . . ?
C32 C31 C38 C39 146.4(3) . . . . ?
C53 C46 C47 C48 -2.4(6) . . . . ?
Rh1 C46 C47 C48 -104.7(4) . . . . ?
C53 C46 C47 Rh1 102.3(3) . . . . ?
C32 C33 C42 C44 -84.8(3) . . . . ?
C28 C33 C42 C44 94.1(4) . . . . ?
C32 C33 C42 C45 150.9(3) . . . . ?
C28 C33 C42 C45 -30.2(4) . . . . ?
C32 C33 C42 C43 32.8(4) . . . . ?
C28 C33 C42 C43 -148.3(3) . . . . ?
C20 C21 C16 C17 0.8(5) . . . . ?
C20 C21 C16 P3 -177.8(3) . . . . ?
C22 P3 C16 C21 54.0(3) . . . . ?
C7 P3 C16 C21 -59.7(3) . . . . ?
B1 P3 C16 C21 173.4(3) . . . . ?
C22 P3 C16 C17 -124.6(3) . . . . ?
C7 P3 C16 C17 121.7(3) . . . . ?
B1 P3 C16 C17 -5.2(3) . . . . ?
C30 C29 C34 C35 -166.9(3) . . . . ?
C28 C29 C34 C35 13.5(5) . . . . ?
C30 C29 C34 C37 -48.0(4) . . . . ?
C28 C29 C34 C37 132.4(4) . . . . ?
C30 C29 C34 C36 70.4(4) . . . . ?
C28 C29 C34 C36 -109.2(4) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C2 C3 C4 C8 178.0(3) . . . . ?
C27 C26 C25 C24 0.3(5) . . . . ?
C1 C6 C5 C4 -0.5(5) . . . . ?
C12 C6 C5 C4 176.8(4) . . . . ?
C3 C4 C5 C6 -3.3(5) . . . . ?
C8 C4 C5 C6 -180.0(3) . . . . ?
C3 C4 C8 C10 12.9(5) . . . . ?
C5 C4 C8 C10 -170.5(4) . . . . ?
C3 C4 C8 C11 135.4(4) . . . . ?
C5 C4 C8 C11 -48.0(5) . . . . ?
C3 C4 C8 C9 -105.9(4) . . . . ?
C5 C4 C8 C9 70.6(4) . . . . ?
C21 C16 C17 C18 -1.2(6) . . . . ?
P3 C16 C17 C18 177.4(3) . . . . ?
C50 C51 C52 C53 93.2(5) . . . . ?
Rh1 C51 C52 C53 13.1(5) . . . . ?
C16 C21 C20 C19 0.1(6) . . . . ?
C26 C25 C24 C23 1.0(6) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C47 C46 C53 C52 -41.6(5) . . . . ?
Rh1 C46 C53 C52 40.3(4) . . . . ?
C51 C52 C53 C46 -35.4(5) . . . . ?
C52 C51 C50 C49 -2.0(6) . . . . ?
Rh1 C51 C50 C49 99.3(4) . . . . ?
C52 C51 C50 Rh1 -101.3(3) . . . . ?
C5 C6 C12 C14 122.2(4) . . . . ?
C1 C6 C12 C14 -60.7(5) . . . . ?
C5 C6 C12 C13 2.1(6) . . . . ?
C1 C6 C12 C13 179.2(4) . . . . ?
C5 C6 C12 C15 -115.7(4) . . . . ?
C1 C6 C12 C15 61.4(5) . . . . ?
C51 C50 C49 C48 -42.0(6) . . . . ?
Rh1 C50 C49 C48 40.3(4) . . . . ?
C21 C20 C19 C18 -0.5(6) . . . . ?
C46 C47 C48 C49 92.7(5) . . . . ?
Rh1 C47 C48 C49 12.1(5) . . . . ?
C50 C49 C48 C47 -35.9(5) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C20 C19 C18 C17 0.1(6) . . . . ?
Cl2 C55 C54 Cl1 63.9(4) . . . . ?
Cl3 C56 C57 Cl4 137.9(12) . . . . ?
Cl5 C58 C59 Cl6 -96(3) . . . . ?
