#------------------------------------------------------------------------------
#$Date: 2025-05-14 13:17:04 +0300 (Wed, 14 May 2025) $
#$Revision: 299663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568858.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_1568858
loop_
_publ_author_name
'Bush, Nancy G.'
'Assefa, Mikiyas K.'
'Bac, Selin'
'Mallikarjun Sharada, Shaama'
'Fieser, Megan E.'
_publ_section_title
;
 Controlling selectivity for dechlorination of poly(vinyl chloride) with
 (xantphos)RhCl.
;
_journal_issue                   6
_journal_name_full               'Materials horizons'
_journal_page_first              2047
_journal_page_last               2052
_journal_paper_doi               10.1039/d2mh01293f
_journal_volume                  10
_journal_year                    2023
_chemical_formula_sum            'C57 H48 Cl D3 O1.5 P2 Rh'
_chemical_formula_weight         903.24
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-17 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.153(2)
_cell_angle_beta                 96.453(2)
_cell_angle_gamma                91.012(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4014(5)
_cell_length_b                   16.6771(7)
_cell_length_c                   22.4823(9)
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.5485
_cell_measurement_theta_min      3.9045
_cell_volume                     4190.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker AXS Apex Duo'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            93826
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.553
_diffrn_reflns_theta_min         2.004
_exptl_absorpt_coefficient_mu    4.912
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         15940
_refine_ls_number_restraints     975
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+5.1011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15025
_reflns_number_total             15940
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2mh01293f2.cif
_cod_data_source_block           cu_NBI36_0m_a
_cod_depositor_comments
;
          Adding full bibliography for 1568858.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1806.49
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C104 H96 D6 Cl2 O3 P4 Rh2'
_cod_database_code               1568858
_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.
;
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
C1 C 1.1495(2) 0.33165(14) 1.11027(10) 0.0298(6) Uani 1 1 d D . . . .
H1 H 1.2035 0.3546 1.1443 0.036 Uiso 1 1 calc R U . . .
C2 C 1.1911(2) 0.29667(14) 1.05687(10) 0.0280(5) Uani 1 1 d D . . . .
H2 H 1.2737 0.2958 1.0543 0.034 Uiso 1 1 calc R U . . .
C3 C 1.11233(18) 0.26273(13) 1.00693(9) 0.0206(4) Uani 1 1 d D . . . .
H3 H 1.1415 0.2381 0.9707 0.025 Uiso 1 1 calc R U . . .
C4 C 0.99116(18) 0.26477(12) 1.00993(9) 0.0169(4) Uani 1 1 d D . . . .
C5 C 0.95013(19) 0.30036(14) 1.06404(9) 0.0234(5) Uani 1 1 d D . . . .
H5 H 0.8676 0.3022 1.0667 0.028 Uiso 1 1 calc R U . . .
C6 C 1.0294(2) 0.33301(14) 1.11382(9) 0.0292(5) Uani 1 1 d D . . . .
H6 H 1.0009 0.3564 1.1505 0.035 Uiso 1 1 calc R U . . .
C7 C 1.08685(18) 0.21106(13) 0.81113(10) 0.0207(4) Uani 1 1 d D . . . .
H7 H 1.1347 0.2487 0.7961 0.025 Uiso 1 1 calc R U . . .
C8 C 1.07143(19) 0.13154(13) 0.78126(10) 0.0218(5) Uani 1 1 d D . . . .
H8 H 1.1074 0.1149 0.7454 0.026 Uiso 1 1 calc R U . . .
C9 C 1.00325(18) 0.07645(12) 0.80394(9) 0.0173(4) Uani 1 1 d D . . . .
H9 H 0.9939 0.0216 0.7841 0.021 Uiso 1 1 calc R U . . .
C10 C 0.94855(17) 0.10118(12) 0.85564(9) 0.0142(4) Uani 1 1 d D . . . .
H10 H 0.9014 0.0632 0.8707 0.017 Uiso 1 1 calc R U . . .
C11 C 0.96217(16) 0.18143(12) 0.88575(8) 0.0130(4) Uani 1 1 d D . . . .
C12 C 1.03270(17) 0.23580(12) 0.86280(9) 0.0161(4) Uani 1 1 d D . . . .
H12 H 1.0437 0.2904 0.8829 0.019 Uiso 1 1 calc R U . . .
C13 C 0.84536(18) 0.12382(12) 0.97663(9) 0.0145(4) Uani 1 1 d . . . . .
C14 C 0.91024(19) 0.09800(13) 1.02612(9) 0.0185(4) Uani 1 1 d . . . . .
H14 H 0.9755 0.1304 1.0477 0.022 Uiso 1 1 calc R U . . .
C15 C 0.8799(2) 0.02509(14) 1.04402(10) 0.0223(5) Uani 1 1 d . . . . .
H15 H 0.9236 0.0087 1.0783 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7864(2) -0.02392(13) 1.01241(10) 0.0204(4) Uani 1 1 d . . . . .
H16 H 0.7673 -0.0738 1.0251 0.025 Uiso 1 1 calc R U . . .
C17 C 0.72010(19) -0.00094(12) 0.96230(9) 0.0166(4) Uani 1 1 d . . . . .
C18 C 0.75144(18) 0.07339(12) 0.94653(9) 0.0138(4) Uani 1 1 d . . . . .
C19 C 0.62246(19) -0.05342(12) 0.92131(9) 0.0173(4) Uani 1 1 d . . . . .
C20 C 0.5666(2) -0.11578(13) 0.95384(11) 0.0243(5) Uani 1 1 d . . . . .
H20A H 0.5286 -0.0874 0.9878 0.036 Uiso 1 1 calc R U . . .
H20B H 0.6280 -0.1501 0.9692 0.036 Uiso 1 1 calc R U . . .
H20C H 0.5074 -0.1497 0.9253 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6796(2) -0.09898(13) 0.86695(10) 0.0204(4) Uani 1 1 d . . . . .
H21A H 0.6185 -0.1308 0.8382 0.031 Uiso 1 1 calc R U . . .
H21B H 0.7387 -0.1355 0.8816 0.031 Uiso 1 1 calc R U . . .
H21C H 0.7178 -0.0595 0.8467 0.031 Uiso 1 1 calc R U . . .
C22 C 0.53167(19) 0.00305(12) 0.89742(9) 0.0159(4) Uani 1 1 d . . . . .
C23 C 0.4106(2) -0.01546(13) 0.88306(10) 0.0199(4) Uani 1 1 d . . . . .
H23 H 0.3794 -0.0660 0.8898 0.024 Uiso 1 1 calc R U . . .
C24 C 0.33565(19) 0.03886(14) 0.85920(10) 0.0211(5) Uani 1 1 d . . . . .
H24 H 0.2543 0.0241 0.8482 0.025 Uiso 1 1 calc R U . . .
C25 C 0.37789(19) 0.11486(13) 0.85114(10) 0.0182(4) Uani 1 1 d . . . . .
H25 H 0.3252 0.1521 0.8356 0.022 Uiso 1 1 calc R U . . .
C26 C 0.49800(18) 0.13628(12) 0.86593(9) 0.0139(4) Uani 1 1 d . . . . .
C27 C 0.57115(17) 0.07885(12) 0.88686(9) 0.0130(4) Uani 1 1 d . . . . .
C28 C 0.60444(18) 0.20323(12) 0.77874(9) 0.0132(4) Uani 1 1 d . . . . .
C29 C 0.51819(18) 0.18205(13) 0.72927(9) 0.0173(4) Uani 1 1 d . . . . .
H29 H 0.4370 0.1859 0.7349 0.021 Uiso 1 1 calc R U . . .
C30 C 0.55054(19) 0.15539(13) 0.67189(9) 0.0191(4) Uani 1 1 d . . . . .
H30 H 0.4914 0.1425 0.6382 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6686(2) 0.14746(14) 0.66354(9) 0.0196(4) Uani 1 1 d . . . . .
H31 H 0.6904 0.1284 0.6243 0.024 Uiso 1 1 calc R U . . .
C32 C 0.75473(19) 0.16750(14) 0.71266(10) 0.0194(4) Uani 1 1 d . . . . .
H32 H 0.8357 0.1619 0.7071 0.023 Uiso 1 1 calc R U . . .
C33 C 0.72296(18) 0.19578(12) 0.76996(9) 0.0155(4) Uani 1 1 d . . . . .
H33 H 0.7824 0.2101 0.8033 0.019 Uiso 1 1 calc R U . . .
C35 C 0.37380(19) 0.31138(13) 0.89944(10) 0.0201(4) Uani 1 1 d . . . . .
H35 H 0.3901 0.2816 0.9319 0.024 Uiso 1 1 calc R U . . .
C36 C 0.2868(2) 0.36835(14) 0.90211(12) 0.0256(5) Uani 1 1 d . . . . .
H36 H 0.2438 0.3774 0.9363 0.031 Uiso 1 1 calc R U . . .
C37 C 0.2622(2) 0.41230(15) 0.85495(13) 0.0305(6) Uani 1 1 d . . . . .
H37 H 0.2028 0.4515 0.8569 0.037 Uiso 1 1 calc R U . . .
C38 C 0.3242(2) 0.39899(15) 0.80517(12) 0.0292(5) Uani 1 1 d . . . . .
H38 H 0.3070 0.4290 0.7729 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4123(2) 0.34151(14) 0.80196(10) 0.0219(5) Uani 1 1 d . . . . .
H39 H 0.4546 0.3326 0.7675 0.026 Uiso 1 1 calc R U . . .
C40 C 0.43820(18) 0.29708(13) 0.84940(10) 0.0174(4) Uani 1 1 d . . . . .
C41 C 0.70805(19) 0.38692(12) 0.86052(9) 0.0161(4) Uani 1 1 d . . . . .
H41 H 0.6818 0.3575 0.8187 0.019 Uiso 1 1 calc R U . . .
C42 C 0.6554(2) 0.47004(13) 0.87457(11) 0.0226(5) Uani 1 1 d . . . . .
H42A H 0.6024 0.4802 0.8387 0.027 Uiso 1 1 calc R U . . .
H42B H 0.7198 0.5123 0.8826 0.027 Uiso 1 1 calc R U . . .
C43 C 0.5858(2) 0.47677(13) 0.92942(11) 0.0234(5) Uani 1 1 d . . . . .
H43A H 0.5933 0.5333 0.9514 0.028 Uiso 1 1 calc R U . . .
H43B H 0.5012 0.4641 0.9152 0.028 Uiso 1 1 calc R U . . .
C44 C 0.90433(19) 0.43112(13) 0.92638(10) 0.0188(4) Uani 1 1 d . . . . .
H44A H 0.9305 0.4739 0.9044 0.023 Uiso 1 1 calc R U . . .
H44B H 0.9753 0.4031 0.9408 0.023 Uiso 1 1 calc R U . . .
C45 C 0.8462(2) 0.47128(13) 0.98158(10) 0.0220(5) Uani 1 1 d . . . . .
H45A H 0.9072 0.4840 1.0170 0.026 Uiso 1 1 calc R U . . .
H45B H 0.8124 0.5231 0.9730 0.026 Uiso 1 1 calc R U . . .
C46 C 0.74896(19) 0.41727(13) 0.99723(10) 0.0189(4) Uani 1 1 d . . . . .
H46 H 0.7595 0.4068 1.0401 0.023 Uiso 1 1 calc R U . . .
C47 C 0.6294(2) 0.41962(13) 0.97224(10) 0.0202(4) Uani 1 1 d . . . . .
H47 H 0.5717 0.4097 1.0009 0.024 Uiso 1 1 calc R U . . .
C48 C 0.82288(18) 0.37043(12) 0.88279(9) 0.0148(4) Uani 1 1 d . . . . .
H48 H 0.8643 0.3325 0.8536 0.018 Uiso 1 1 calc R U . . .
C49 C 0.54290(18) 0.23403(12) 0.51914(9) 0.0154(4) Uani 1 1 d . . . . .
H49 H 0.5056 0.1908 0.5336 0.018 Uiso 1 1 calc R U . . .
C50 C 0.47800(17) 0.30051(12) 0.50630(9) 0.0121(4) Uani 1 1 d . . . . .
C51 C 0.53657(18) 0.36347(12) 0.48537(9) 0.0153(4) Uani 1 1 d . . . . .
H51 H 0.4946 0.4100 0.4773 0.018 Uiso 1 1 calc R U . . .
C52 C 0.65504(19) 0.35879(13) 0.47628(10) 0.0191(4) Uani 1 1 d . . . . .
H52 H 0.6928 0.4014 0.4613 0.023 Uiso 1 1 calc R U . . .
C53 C 0.71830(18) 0.29217(14) 0.48898(10) 0.0211(4) Uani 1 1 d . . . . .
H53 H 0.7992 0.2888 0.4827 0.025 Uiso 1 1 calc R U . . .
C54 C 0.66224(19) 0.23062(13) 0.51084(10) 0.0202(4) Uani 1 1 d . . . . .
H54 H 0.7057 0.1853 0.5204 0.024 Uiso 1 1 calc R U . . .
C55 C 0.20526(19) 0.43530(13) 0.57302(9) 0.0178(4) Uani 1 1 d . . . . .
H55 H 0.1370 0.4114 0.5479 0.021 Uiso 1 1 calc R U . . .
C56 C 0.1944(2) 0.50177(14) 0.61787(10) 0.0225(5) Uani 1 1 d . . . . .
H56 H 0.1188 0.5231 0.6231 0.027 Uiso 1 1 calc R U . . .
C57 C 0.2933(2) 0.53699(14) 0.65490(11) 0.0266(5) Uani 1 1 d . . . . .
H57 H 0.2856 0.5819 0.6858 0.032 Uiso 1 1 calc R U . . .
C58 C 0.4038(2) 0.50619(15) 0.64663(11) 0.0290(5) Uani 1 1 d . . . . .
H58 H 0.4720 0.5307 0.6715 0.035 Uiso 1 1 calc R U . . .
C59 C 0.41484(19) 0.43969(14) 0.60206(10) 0.0213(5) Uani 1 1 d . . . . .
H59 H 0.4906 0.4186 0.5970 0.026 Uiso 1 1 calc R U . . .
C60 C 0.31565(18) 0.40358(12) 0.56467(9) 0.0139(4) Uani 1 1 d . . . . .
C61 C 0.29288(16) 0.23772(12) 0.56612(9) 0.0113(4) Uani 1 1 d . . . . .
C62 C 0.27469(17) 0.26422(12) 0.62658(9) 0.0144(4) Uani 1 1 d . . . . .
H62 H 0.2831 0.3205 0.6427 0.017 Uiso 1 1 calc R U . . .
C63 C 0.24445(18) 0.20929(13) 0.66321(9) 0.0164(4) Uani 1 1 d . . . . .
H63 H 0.2292 0.2286 0.7036 0.020 Uiso 1 1 calc R U . . .
C64 C 0.23628(17) 0.12651(13) 0.64138(9) 0.0143(4) Uani 1 1 d . . . . .
H64 H 0.2172 0.0895 0.6672 0.017 Uiso 1 1 calc R U . . .
C65 C 0.27986(16) 0.15437(12) 0.54558(8) 0.0103(4) Uani 1 1 d . . . . .
C66 C 0.21967(16) 0.06239(11) 0.45790(9) 0.0105(4) Uani 1 1 d . . . . .
C67 C 0.19844(17) -0.00007(12) 0.49000(9) 0.0115(4) Uani 1 1 d . . . . .
C68 C 0.25575(16) 0.09722(12) 0.58200(9) 0.0113(4) Uani 1 1 d . . . . .
C69 C 0.12253(17) -0.06431(12) 0.46090(9) 0.0132(4) Uani 1 1 d . . . . .
H69 H 0.1033 -0.1069 0.4820 0.016 Uiso 1 1 calc R U . . .
C70 C 0.07476(17) -0.06612(12) 0.40085(9) 0.0143(4) Uani 1 1 d . . . . .
H70 H 0.0258 -0.1112 0.3807 0.017 Uiso 1 1 calc R U . . .
C71 C 0.09786(17) -0.00271(12) 0.37010(9) 0.0129(4) Uani 1 1 d . . . . .
H71 H 0.0651 -0.0051 0.3291 0.015 Uiso 1 1 calc R U . . .
C72 C 0.16893(17) 0.06456(11) 0.39905(9) 0.0110(4) Uani 1 1 d . . . . .
C73 C 0.20145(18) -0.04859(12) 0.59115(9) 0.0154(4) Uani 1 1 d . . . . .
H73A H 0.2401 -0.0399 0.6330 0.023 Uiso 1 1 calc R U . . .
H73B H 0.2093 -0.1052 0.5726 0.023 Uiso 1 1 calc R U . . .
H73C H 0.1176 -0.0368 0.5912 0.023 Uiso 1 1 calc R U . . .
C74 C 0.39145(17) -0.01238(12) 0.55358(9) 0.0142(4) Uani 1 1 d . . . . .
H74A H 0.4292 0.0245 0.5310 0.021 Uiso 1 1 calc R U . . .
H74B H 0.3977 -0.0686 0.5337 0.021 Uiso 1 1 calc R U . . .
H74C H 0.4309 -0.0057 0.5952 0.021 Uiso 1 1 calc R U . . .
C75 C 0.25962(17) 0.00766(12) 0.55485(9) 0.0117(4) Uani 1 1 d . . . . .
C76 C 0.08895(16) 0.14286(11) 0.29869(8) 0.0116(4) Uani 1 1 d D . . . .
C77 C 0.11808(17) 0.14951(12) 0.24116(8) 0.0147(4) Uani 1 1 d D . . . .
H77 H 0.1987 0.1537 0.2347 0.018 Uiso 1 1 calc R U . . .
C78 C 0.02996(18) 0.15013(13) 0.19293(9) 0.0188(4) Uani 1 1 d D . . . .
H78 H 0.0507 0.1552 0.1539 0.023 Uiso 1 1 calc R U . . .
C79 C -0.08812(18) 0.14329(14) 0.20193(9) 0.0213(4) Uani 1 1 d D . . . .
H79 H -0.1483 0.1431 0.1690 0.026 Uiso 1 1 calc R U . . .
C80 C -0.11768(17) 0.13679(13) 0.25920(10) 0.0199(4) Uani 1 1 d D . . . .
H80 H -0.1984 0.1318 0.2654 0.024 Uiso 1 1 calc R U . . .
C81 C -0.03033(17) 0.13753(12) 0.30745(9) 0.0153(4) Uani 1 1 d D . . . .
H81 H -0.0516 0.1344 0.3467 0.018 Uiso 1 1 calc R U . . .
C82 C 0.33729(16) 0.12580(11) 0.33465(8) 0.0115(4) Uani 1 1 d D . . . .
C83 C 0.43997(17) 0.17369(12) 0.35378(9) 0.0146(4) Uani 1 1 d D . . . .
H83 H 0.4382 0.2218 0.3826 0.018 Uiso 1 1 calc R U . . .
C84 C 0.54536(17) 0.15131(13) 0.33084(10) 0.0192(4) Uani 1 1 d D . . . .
H84 H 0.6153 0.1841 0.3440 0.023 Uiso 1 1 calc R U . . .
C85 C 0.44673(18) 0.03221(12) 0.27050(9) 0.0176(4) Uani 1 1 d D . . . .
H85 H 0.4492 -0.0164 0.2422 0.021 Uiso 1 1 calc R U . . .
C86 C 0.54772(17) 0.08110(13) 0.28875(9) 0.0196(4) Uani 1 1 d D . . . .
H86 H 0.6190 0.0665 0.2723 0.024 Uiso 1 1 calc R U . . .
C87 C 0.34177(17) 0.05411(12) 0.29343(9) 0.0146(4) Uani 1 1 d D . . . .
H87 H 0.2727 0.0202 0.2810 0.018 Uiso 1 1 calc R U . . .
C88 C 0.27025(19) 0.45936(12) 0.41158(10) 0.0184(4) Uani 1 1 d . . . . .
H88A H 0.3003 0.4945 0.3846 0.022 Uiso 1 1 calc R U . . .
H88B H 0.3135 0.4757 0.4526 0.022 Uiso 1 1 calc R U . . .
C89 C 0.13819(19) 0.47366(12) 0.41472(10) 0.0186(4) Uani 1 1 d . . . . .
H89A H 0.1291 0.5184 0.4484 0.022 Uiso 1 1 calc R U . . .
H89B H 0.1035 0.4906 0.3765 0.022 Uiso 1 1 calc R U . . .
C90 C 0.07083(18) 0.39765(12) 0.42453(9) 0.0152(4) Uani 1 1 d . . . . .
H90 H 0.0259 0.4061 0.4606 0.018 Uiso 1 1 calc R U . . .
C91 C 0.29593(18) 0.37188(12) 0.38842(9) 0.0151(4) Uani 1 1 d . . . . .
H91 H 0.3805 0.3581 0.3970 0.018 Uiso 1 1 calc R U . . .
C92 C 0.01728(18) 0.33896(12) 0.37560(9) 0.0148(4) Uani 1 1 d . . . . .
H92 H -0.0578 0.3137 0.3843 0.018 Uiso 1 1 calc R U . . .
C93 C 0.01868(19) 0.34622(13) 0.30920(9) 0.0168(4) Uani 1 1 d . . . . .
H93A H -0.0299 0.3922 0.2998 0.020 Uiso 1 1 calc R U . . .
H93B H -0.0170 0.2960 0.2836 0.020 Uiso 1 1 calc R U . . .
C94 C 0.14384(19) 0.35976(13) 0.29383(9) 0.0178(4) Uani 1 1 d . . . . .
H94A H 0.1494 0.3336 0.2516 0.021 Uiso 1 1 calc R U . . .
H94B H 0.1604 0.4188 0.2964 0.021 Uiso 1 1 calc R U . . .
C95 C 0.23637(18) 0.32553(12) 0.33619(9) 0.0148(4) Uani 1 1 d . . . . .
H95 H 0.2860 0.2839 0.3149 0.018 Uiso 1 1 calc R U . . .
C96 C 0.4360(5) 0.6315(3) 0.84307(17) 0.0801(15) Uani 1 1 d . . . . .
H96A H 0.4851 0.6603 0.8796 0.096 Uiso 1 1 calc R U . . .
H96B H 0.4080 0.5785 0.8518 0.096 Uiso 1 1 calc R U . . .
C97 C 0.3340(4) 0.6810(3) 0.82572(17) 0.0672(11) Uani 1 1 d . . . . .
H97A H 0.3092 0.7157 0.8618 0.081 Uiso 1 1 calc R U . . .
H97B H 0.2660 0.6458 0.8049 0.081 Uiso 1 1 calc R U . . .
C98 C 0.3810(4) 0.7319(2) 0.78358(17) 0.0527(8) Uani 1 1 d . . . . .
H98A H 0.3250 0.7301 0.7464 0.063 Uiso 1 1 calc R U . . .
H98B H 0.3943 0.7891 0.8036 0.063 Uiso 1 1 calc R U . . .
C99 C 0.4949(4) 0.6951(2) 0.7688(2) 0.0629(10) Uani 1 1 d . . . . .
H99A H 0.4970 0.6849 0.7243 0.076 Uiso 1 1 calc R U . . .
H99B H 0.5623 0.7323 0.7876 0.076 Uiso 1 1 calc R U . . .
C100 C 0.9972(4) 0.3614(3) 0.6815(3) 0.130(3) Uani 1 1 d D . . . .
D2 D 1.0740 0.3481 0.6715 0.156 Uiso 1 1 calc R U . . .
C101 C 0.8949(5) 0.3279(2) 0.64351(18) 0.0838(16) Uani 1 1 d D . . . .
D3 D 0.9023 0.2895 0.6082 0.101 Uiso 1 1 calc R U . . .
C102 C 0.7862(4) 0.3505(2) 0.65749(17) 0.0693(12) Uani 1 1 d D . . . .
D4 D 0.7176 0.3290 0.6315 0.083 Uiso 1 1 calc R U . . .
C103 C 0.8706(4) 0.4334(2) 0.74703(14) 0.0649(11) Uani 1 1 d D . . . .
D6 D 0.8597 0.4678 0.7838 0.078 Uiso 1 1 calc R U . . .
C104 C 0.7759(3) 0.4037(2) 0.70831(15) 0.0660(11) Uani 1 1 d D . . . .
D5 D 0.6997 0.4206 0.7169 0.079 Uiso 1 1 calc R U . . .
C105 C 0.9805(4) 0.4152(3) 0.7346(2) 0.0896(17) Uani 1 1 d D . . . .
D1 D 1.0468 0.4385 0.7615 0.108 Uiso 1 1 calc R U . . .
Cl1 Cl 0.03979(4) 0.23190(3) 0.47573(2) 0.01462(9) Uani 1 1 d . . . . .
Cl2 Cl 0.62080(5) 0.24809(3) 1.00548(2) 0.01998(10) Uani 1 1 d . . . . .
O1 O 0.69094(12) 0.09899(8) 0.89658(6) 0.0127(3) Uani 1 1 d . . . . .
O2 O 0.29373(12) 0.12808(8) 0.48527(6) 0.0108(3) Uani 1 1 d . . . . .
O3 O 0.5019(4) 0.6200(2) 0.79234(16) 0.0903(11) Uani 1 1 d . . . . .
P1 P 0.56664(4) 0.23313(3) 0.85609(2) 0.01181(10) Uani 1 1 d . . . . .
P2 P 0.87655(4) 0.21876(3) 0.94873(2) 0.01175(10) Uani 1 1 d . . . . .
P3 P 0.19933(4) 0.15551(3) 0.36597(2) 0.00925(9) Uani 1 1 d . . . . .
P4 P 0.31862(4) 0.30689(3) 0.51233(2) 0.00988(9) Uani 1 1 d . . . . .
Rh1 Rh 0.17216(2) 0.29061(2) 0.41741(2) 0.00941(4) Uani 1 1 d . . . . .
Rh2 Rh 0.70477(2) 0.31096(2) 0.93111(2) 0.01137(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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
C6 C1 C2 119.75(18) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.28(19) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.95(18) . . ?
C3 C4 P2 125.16(15) . . ?
C5 C4 P2 115.81(15) . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 120.4(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 120.21(18) . . ?
C12 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 119.70(17) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.18(18) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 120.68(17) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.36(16) . . ?
C12 C11 P2 119.86(14) . . ?
C10 C11 P2 121.40(14) . . ?
C7 C12 C11 120.85(17) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 117.18(19) . . ?
C18 C13 P2 118.38(16) . . ?
C14 C13 P2 124.44(16) . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 C19 118.06(19) . . ?
C16 C17 C19 124.96(19) . . ?
O1 C18 C13 116.10(17) . . ?
O1 C18 C17 119.78(18) . . ?
C13 C18 C17 124.05(19) . . ?
C22 C19 C17 107.89(17) . . ?
C22 C19 C20 111.99(18) . . ?
C17 C19 C20 112.37(18) . . ?
C22 C19 C21 108.37(17) . . ?
C17 C19 C21 107.08(17) . . ?
C20 C19 C21 108.95(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 116.4(2) . . ?
C27 C22 C19 118.35(18) . . ?
C23 C22 C19 125.27(19) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.9(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 117.51(19) . . ?
C27 C26 P1 117.73(15) . . ?
C25 C26 P1 124.69(17) . . ?
C26 C27 O1 116.42(17) . . ?
C26 C27 C22 124.26(19) . . ?
O1 C27 C22 119.31(19) . . ?
C33 C28 C29 119.12(18) . . ?
C33 C28 P1 118.67(15) . . ?
C29 C28 P1 122.04(16) . . ?
C30 C29 C28 120.26(19) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.33(19) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.68(19) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.36(19) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C36 C35 C40 120.9(2) . . ?
C36 C35 H35 119.6 . . ?
C40 C35 H35 119.6 . . ?
C35 C36 C37 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.1(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 118.5(2) . . ?
C39 C40 P1 123.72(17) . . ?
C35 C40 P1 117.01(17) . . ?
C48 C41 C42 122.88(19) . . ?
C48 C41 Rh2 69.63(11) . . ?
C42 C41 Rh2 115.34(14) . . ?
C48 C41 H41 113.9 . . ?
C42 C41 H41 113.9 . . ?
Rh2 C41 H41 113.9 . . ?
C41 C42 C43 112.09(18) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C47 C43 C42 111.80(18) . . ?
C47 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C47 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C48 C44 C45 113.23(17) . . ?
C48 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C48 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 112.40(17) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 122.4(2) . . ?
C47 C46 Rh2 70.72(12) . . ?
C45 C46 Rh2 113.76(14) . . ?
C47 C46 H46 114.2 . . ?
C45 C46 H46 114.2 . . ?
Rh2 C46 H46 114.2 . . ?
C46 C47 C43 123.8(2) . . ?
C46 C47 Rh2 70.54(12) . . ?
C43 C47 Rh2 115.46(15) . . ?
C46 C47 H47 113.4 . . ?
C43 C47 H47 113.4 . . ?
Rh2 C47 H47 113.4 . . ?
C41 C48 C44 123.76(19) . . ?
C41 C48 Rh2 72.76(12) . . ?
C44 C48 Rh2 110.44(13) . . ?
C41 C48 H48 114.2 . . ?
C44 C48 H48 114.2 . . ?
Rh2 C48 H48 114.2 . . ?
C50 C49 C54 120.42(19) . . ?
C50 C49 H49 119.8 . . ?
C54 C49 H49 119.8 . . ?
C49 C50 C51 118.04(18) . . ?
C49 C50 P4 122.90(15) . . ?
C51 C50 P4 119.00(16) . . ?
C52 C51 C50 121.0(2) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 119.2(2) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C49 121.0(2) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C56 C55 C60 120.5(2) . . ?
C56 C55 H55 119.8 . . ?
C60 C55 H55 119.8 . . ?
C57 C56 C55 120.3(2) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 119.7(2) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 120.2(2) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 120.6(2) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C55 C60 C59 118.79(19) . . ?
C55 C60 P4 117.17(15) . . ?
C59 C60 P4 123.40(16) . . ?
C65 C61 C62 116.48(18) . . ?
C65 C61 P4 119.58(14) . . ?
C62 C61 P4 123.68(15) . . ?
C63 C62 C61 120.85(18) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.63(18) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C68 120.55(18) . . ?
C63 C64 H64 119.7 . . ?
C68 C64 H64 119.7 . . ?
O2 C65 C61 116.75(17) . . ?
O2 C65 C68 119.14(17) . . ?
C61 C65 C68 124.10(17) . . ?
O2 C66 C72 116.47(17) . . ?
O2 C66 C67 119.70(17) . . ?
C72 C66 C67 123.82(18) . . ?
C66 C67 C69 117.66(18) . . ?
C66 C67 C75 117.22(17) . . ?
C69 C67 C75 125.12(17) . . ?
C64 C68 C65 117.25(18) . . ?
C64 C68 C75 125.07(17) . . ?
C65 C68 C75 117.59(17) . . ?
C70 C69 C67 120.03(18) . . ?
C70 C69 H69 120.0 . . ?
C67 C69 H69 120.0 . . ?
C71 C70 C69 120.76(18) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 120.54(18) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C66 C72 C71 117.04(17) . . ?
C66 C72 P3 117.56(14) . . ?
C71 C72 P3 125.40(15) . . ?
C75 C73 H73A 109.5 . . ?
C75 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C75 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C68 C75 C73 113.04(16) . . ?
C68 C75 C67 105.78(16) . . ?
C73 C75 C67 111.76(16) . . ?
C68 C75 C74 106.92(15) . . ?
C73 C75 C74 109.45(16) . . ?
C67 C75 C74 109.72(15) . . ?
C77 C76 C81 118.86(17) . . ?
C77 C76 P3 122.54(14) . . ?
C81 C76 P3 118.00(14) . . ?
C76 C77 C78 120.59(17) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 120.02(17) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C80 C79 C78 119.64(18) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C81 C80 C79 120.47(18) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C80 C81 C76 120.40(17) . . ?
C80 C81 H81 119.8 . . ?
C76 C81 H81 119.8 . . ?
C83 C82 C87 119.27(16) . . ?
C83 C82 P3 119.77(14) . . ?
C87 C82 P3 120.92(14) . . ?
C82 C83 C84 120.27(17) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C86 C84 C83 119.78(17) . . ?
C86 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C86 C85 C87 120.05(17) . . ?
C86 C85 H85 120.0 . . ?
C87 C85 H85 120.0 . . ?
C85 C86 C84 120.33(17) . . ?
C85 C86 H86 119.8 . . ?
C84 C86 H86 119.8 . . ?
C85 C87 C82 120.26(17) . . ?
C85 C87 H87 119.9 . . ?
C82 C87 H87 119.9 . . ?
C91 C88 C89 113.30(17) . . ?
C91 C88 H88A 108.9 . . ?
C89 C88 H88A 108.9 . . ?
C91 C88 H88B 108.9 . . ?
C89 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
C90 C89 C88 112.22(17) . . ?
C90 C89 H89A 109.2 . . ?
C88 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
C88 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
C92 C90 C89 122.60(18) . . ?
C92 C90 Rh1 70.55(11) . . ?
C89 C90 Rh1 114.00(14) . . ?
C92 C90 H90 114.1 . . ?
C89 C90 H90 114.1 . . ?
Rh1 C90 H90 114.1 . . ?
C95 C91 C88 124.21(19) . . ?
C95 C91 Rh1 72.75(11) . . ?
C88 C91 Rh1 110.20(13) . . ?
C95 C91 H91 114.1 . . ?
C88 C91 H91 114.1 . . ?
Rh1 C91 H91 114.1 . . ?
C90 C92 C93 123.84(18) . . ?
C90 C92 Rh1 70.56(11) . . ?
C93 C92 Rh1 115.38(14) . . ?
C90 C92 H92 113.4 . . ?
C93 C92 H92 113.4 . . ?
Rh1 C92 H92 113.4 . . ?
C92 C93 C94 111.85(17) . . ?
C92 C93 H93A 109.2 . . ?
C94 C93 H93A 109.2 . . ?
C92 C93 H93B 109.2 . . ?
C94 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
C95 C94 C93 112.27(17) . . ?
C95 C94 H94A 109.2 . . ?
C93 C94 H94A 109.2 . . ?
C95 C94 H94B 109.2 . . ?
C93 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
C91 C95 C94 123.20(19) . . ?
C91 C95 Rh1 69.90(11) . . ?
C94 C95 Rh1 115.10(13) . . ?
C91 C95 H95 113.8 . . ?
C94 C95 H95 113.8 . . ?
Rh1 C95 H95 113.8 . . ?
O3 C96 C97 105.8(3) . . ?
O3 C96 H96A 110.6 . . ?
C97 C96 H96A 110.6 . . ?
O3 C96 H96B 110.6 . . ?
C97 C96 H96B 110.6 . . ?
H96A C96 H96B 108.7 . . ?
C96 C97 C98 103.8(4) . . ?
C96 C97 H97A 111.0 . . ?
C98 C97 H97A 111.0 . . ?
C96 C97 H97B 111.0 . . ?
C98 C97 H97B 111.0 . . ?
H97A C97 H97B 109.0 . . ?
C99 C98 C97 105.2(3) . . ?
C99 C98 H98A 110.7 . . ?
C97 C98 H98A 110.7 . . ?
C99 C98 H98B 110.7 . . ?
C97 C98 H98B 110.7 . . ?
H98A C98 H98B 108.8 . . ?
O3 C99 C98 107.2(3) . . ?
O3 C99 H99A 110.3 . . ?
C98 C99 H99A 110.3 . . ?
O3 C99 H99B 110.3 . . ?
C98 C99 H99B 110.3 . . ?
H99A C99 H99B 108.5 . . ?
C105 C100 C101 117.4(3) . . ?
C105 C100 D2 121.3 . . ?
C101 C100 D2 121.3 . . ?
C102 C101 C100 120.1(3) . . ?
C102 C101 D3 120.0 . . ?
C100 C101 D3 120.0 . . ?
C104 C102 C101 119.8(3) . . ?
C104 C102 D4 120.1 . . ?
C101 C102 D4 120.1 . . ?
C104 C103 C105 121.0(3) . . ?
C104 C103 D6 119.5 . . ?
C105 C103 D6 119.5 . . ?
C103 C104 C102 121.7(3) . . ?
C103 C104 D5 119.1 . . ?
C102 C104 D5 119.1 . . ?
C103 C105 C100 119.9(3) . . ?
C103 C105 D1 120.1 . . ?
C100 C105 D1 120.1 . . ?
C18 O1 C27 115.23(15) . . ?
C65 O2 C66 113.96(14) . . ?
C96 O3 C99 105.1(3) . . ?
C28 P1 C40 105.86(10) . . ?
C28 P1 C26 98.60(9) . . ?
C40 P1 C26 101.81(10) . . ?
C28 P1 Rh2 120.03(7) . . ?
C40 P1 Rh2 104.94(7) . . ?
C26 P1 Rh2 123.28(7) . . ?
C13 P2 C11 101.00(9) . . ?
C13 P2 C4 99.19(9) . . ?
C11 P2 C4 103.29(9) . . ?
C13 P2 Rh2 117.55(7) . . ?
C11 P2 Rh2 119.60(7) . . ?
C4 P2 Rh2 113.29(7) . . ?
C72 P3 C76 101.93(9) . . ?
C72 P3 C82 99.35(8) . . ?
C76 P3 C82 103.53(8) . . ?
C72 P3 Rh1 122.31(6) . . ?
C76 P3 Rh1 104.33(6) . . ?
C82 P3 Rh1 122.38(6) . . ?
C50 P4 C61 103.54(9) . . ?
C50 P4 C60 100.71(9) . . ?
C61 P4 C60 97.97(9) . . ?
C50 P4 Rh1 120.15(6) . . ?
C61 P4 Rh1 115.33(6) . . ?
C60 P4 Rh1 115.85(7) . . ?
C92 Rh1 C90 38.89(8) . . ?
C92 Rh1 C91 95.69(8) . . ?
C90 Rh1 C91 81.18(8) . . ?
C92 Rh1 C95 78.50(8) . . ?
C90 Rh1 C95 88.25(8) . . ?
C91 Rh1 C95 37.36(8) . . ?
C92 Rh1 Cl1 85.30(6) . . ?
C90 Rh1 Cl1 89.07(6) . . ?
C91 Rh1 Cl1 162.75(6) . . ?
C95 Rh1 Cl1 157.26(6) . . ?
C92 Rh1 P3 109.74(6) . . ?
C90 Rh1 P3 148.63(6) . . ?
C91 Rh1 P3 107.83(6) . . ?
C95 Rh1 P3 82.79(5) . . ?
Cl1 Rh1 P3 87.863(16) . . ?
C92 Rh1 P4 144.07(6) . . ?
C90 Rh1 P4 106.25(6) . . ?
C91 Rh1 P4 83.30(6) . . ?
C95 Rh1 P4 116.55(6) . . ?
Cl1 Rh1 P4 85.848(16) . . ?
P3 Rh1 P4 104.644(16) . . ?
C46 Rh2 C47 38.74(8) . . ?
C46 Rh2 C48 81.48(8) . . ?
C47 Rh2 C48 95.88(8) . . ?
C46 Rh2 C41 88.47(8) . . ?
C47 Rh2 C41 78.56(8) . . ?
C48 Rh2 C41 37.60(8) . . ?
C46 Rh2 P1 150.05(6) . . ?
C47 Rh2 P1 111.34(6) . . ?
C48 Rh2 P1 106.09(6) . . ?
C41 Rh2 P1 81.71(6) . . ?
C46 Rh2 Cl2 89.72(6) . . ?
C47 Rh2 Cl2 85.32(6) . . ?
C48 Rh2 Cl2 163.93(6) . . ?
C41 Rh2 Cl2 156.30(6) . . ?
P1 Rh2 Cl2 88.225(18) . . ?
C46 Rh2 P2 103.78(6) . . ?
C47 Rh2 P2 141.15(6) . . ?
C48 Rh2 P2 84.37(6) . . ?
C41 Rh2 P2 118.63(6) . . ?
P1 Rh2 P2 105.768(17) . . ?
Cl2 Rh2 P2 84.719(18) . . ?
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
C1 C6 1.381(3) . ?
C1 C2 1.386(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 P2 1.8478(19) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.385(3) . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(3) . ?
C11 P2 1.8431(18) . ?
C12 H12 0.9500 . ?
C13 C18 1.391(3) . ?
C13 C14 1.396(3) . ?
C13 P2 1.837(2) . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C19 1.527(3) . ?
C18 O1 1.381(2) . ?
C19 C22 1.522(3) . ?
C19 C20 1.532(3) . ?
C19 C21 1.548(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.399(3) . ?
C22 C23 1.399(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 P1 1.838(2) . ?
C27 O1 1.385(2) . ?
C28 C33 1.392(3) . ?
C28 C29 1.395(3) . ?
C28 P1 1.833(2) . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.385(3) . ?
C35 C40 1.403(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(3) . ?
C39 H39 0.9500 . ?
C40 P1 1.833(2) . ?
C41 C48 1.396(3) . ?
C41 C42 1.521(3) . ?
C41 Rh2 2.185(2) . ?
C41 H41 1.0000 . ?
C42 C43 1.530(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.511(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C48 1.515(3) . ?
C44 C45 1.538(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.522(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.419(3) . ?
C46 Rh2 2.137(2) . ?
C46 H46 1.0000 . ?
C47 Rh2 2.140(2) . ?
C47 H47 1.0000 . ?
C48 Rh2 2.1451(19) . ?
C48 H48 1.0000 . ?
C49 C50 1.394(3) . ?
C49 C54 1.395(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(3) . ?
C50 P4 1.841(2) . ?
C51 C52 1.390(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.392(3) . ?
C55 C60 1.394(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.389(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(3) . ?
C59 H59 0.9500 . ?
C60 P4 1.842(2) . ?
C61 C65 1.393(3) . ?
C61 C62 1.401(3) . ?
C61 P4 1.841(2) . ?
C62 C63 1.389(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(3) . ?
C63 H63 0.9500 . ?
C64 C68 1.390(3) . ?
C64 H64 0.9500 . ?
C65 O2 1.385(2) . ?
C65 C68 1.394(3) . ?
C66 O2 1.388(2) . ?
C66 C72 1.390(3) . ?
C66 C67 1.391(3) . ?
C67 C69 1.394(3) . ?
C67 C75 1.529(3) . ?
C68 C75 1.524(3) . ?
C69 C70 1.393(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.389(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.398(3) . ?
C71 H71 0.9500 . ?
C72 P3 1.836(2) . ?
C73 C75 1.526(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.548(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C76 C77 1.392(2) . ?
C76 C81 1.399(2) . ?
C76 P3 1.8378(18) . ?
C77 C78 1.394(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.389(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.387(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.386(3) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.392(3) . ?
C82 C87 1.397(2) . ?
C82 P3 1.8387(18) . ?
C83 C84 1.394(3) . ?
C83 H83 0.9500 . ?
C84 C86 1.386(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(3) . ?
C85 C87 1.388(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C91 1.514(3) . ?
C88 C89 1.536(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.529(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C92 1.424(3) . ?
C90 Rh1 2.138(2) . ?
C90 H90 1.0000 . ?
C91 C95 1.397(3) . ?
C91 Rh1 2.1618(19) . ?
C91 H91 1.0000 . ?
C92 C93 1.519(3) . ?
C92 Rh1 2.138(2) . ?
C92 H92 1.0000 . ?
C93 C94 1.527(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.521(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 Rh1 2.1985(19) . ?
C95 H95 1.0000 . ?
C96 O3 1.425(5) . ?
C96 C97 1.490(6) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.502(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.495(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 O3 1.435(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C105 1.408(5) . ?
C100 C101 1.415(5) . ?
C100 D2 0.9500 . ?
C101 C102 1.358(5) . ?
C101 D3 0.9500 . ?
C102 C104 1.348(4) . ?
C102 D4 0.9500 . ?
C103 C104 1.342(4) . ?
C103 C105 1.344(5) . ?
C103 D6 0.9500 . ?
C104 D5 0.9500 . ?
C105 D1 0.9500 . ?
Cl1 Rh1 2.3993(5) . ?
Cl2 Rh2 2.3861(5) . ?
P1 Rh2 2.3757(5) . ?
P2 Rh2 2.5461(5) . ?
P3 Rh1 2.4054(5) . ?
P4 Rh1 2.5328(5) . ?
