#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:41:48 +0300 (Thu, 05 May 2022) $
#$Revision: 275003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061288.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_7061288
loop_
_publ_author_name
'Lamola, Jairus L.'
'Adeyinka, Adedapo S.'
'Malan, Frederick P.'
'Moshapo, Paseka T.'
'Holzapfel, Cedric W.'
'Maumela, Munaka Christopher'
_publ_section_title
;
 Exploring steric and electronic parameters of biaryl phosphacycles
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4677
_journal_page_last               4686
_journal_paper_doi               10.1039/D1NJ05769C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C53 H70 Cl O5 P2 Rh'
_chemical_formula_sum            'C53 H70 Cl O5 P2 Rh'
_chemical_formula_weight         987.39
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-10-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                63.5760(10)
_cell_angle_beta                 86.7820(10)
_cell_angle_gamma                84.9520(10)
_cell_formula_units_Z            2
_cell_length_a                   12.08700(10)
_cell_length_b                   14.5363(2)
_cell_length_c                   15.7989(2)
_cell_measurement_reflns_used    85391
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.9260
_cell_measurement_theta_min      3.1150
_cell_volume                     2475.77(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 119.00   0.50    0.05    --   46.95  77.00-120.00  190
  2  ω     24.00 119.00   0.50    0.05    --   46.95  77.00 -60.00  190
  3  ω     24.00 119.00   0.50    0.05    --   46.95  77.00   0.00  190
  4  ω     24.00 119.00   0.50    0.05    --   46.95  77.00  60.00  190
  5  ω     35.00 120.00   0.50    0.05    --   46.95  37.00  60.00  170
  6  ω     35.00 120.00   0.50    0.05    --   46.95  37.00 150.00  170
  7  ω     32.00 118.00   0.50    0.05    --   46.95  57.00 150.00  172
  8  ω     28.00 119.00   0.50    0.05    --   46.95  67.00 177.00  182
  9  ω    -66.00  26.00   0.50    0.05    --  -46.95  67.00 177.00  184
 10  ω    -87.00 -29.00   0.50    0.05    -- -102.00  67.00 177.00  116
 11  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00 150.00   86
 12  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00  30.00   86
 13  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00   0.00   86
 14  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00 -30.00   86
 15  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00 -60.00   86
 16  ω     92.00 178.00   0.50    0.05    --  110.25  67.00 177.00  172
 17  ω     94.00 178.00   0.50    0.05    --  110.25  61.00 150.00  168
 18  ω     94.00 178.00   0.50    0.05    --  110.25  61.00 120.00  168
 19  ω     98.00 178.00   0.50    0.05    --  110.25  45.00  90.00  160
 20  ω     98.00 178.00   0.50    0.05    --  110.25  30.00  60.00  160
 21  ω     97.00 175.00   0.50    0.05    --  110.25  15.00 -90.00  156
 22  ω     98.00 178.00   0.50    0.05    --  110.25  30.00-120.00  160
 23  ω     94.00 178.00   0.50    0.05    --  110.25  61.00-150.00  168
 24  ω     79.00 178.00   0.50    0.05    --  110.25 125.00-180.00  198
 25  ω     79.00 178.00   0.50    0.05    --  110.25 125.00 120.00  198
 26  ω     38.00  95.00   0.50    0.05    --  110.25 -67.00  43.00  114
 27  ω    -25.00  66.00   0.50    0.05    --   46.95 -67.00  43.00  182
 28  ω     38.00 133.00   0.50    0.05    --  110.25 -77.00 150.00  190
 29  ω     38.00 117.00   0.50    0.05    --  110.25-133.00 133.67  158
 30  ω     38.00 111.00   0.50    0.05    --  110.25-125.00 150.00  146
 31  ω     38.00 116.00   0.50    0.05    --  110.25-131.00  25.38  156
 32  ω     38.00 111.00   0.50    0.05    --  110.25-125.00  90.00  146
 33  ω     18.00  95.00   0.50    0.05    --   46.95-125.00  60.00  154
 34  ω     38.00 106.00   0.50    0.05    --  110.25 -94.00  90.00  136
 35  ω     38.00 111.00   0.50    0.05    --  110.25-125.00 -60.00  146
 36  ω     38.00 111.00   0.50    0.05    --  110.25-125.00 -90.00  146
 37  ω     38.00 111.00   0.50    0.05    --  110.25-125.00-150.00  146
 38  ω     38.00 106.00   0.50    0.05    --  110.25 -94.00-150.00  136
 39  ω     38.00 106.00   0.50    0.05    --  110.25 -94.00 -90.00  136
 40  ω     38.00 106.00   0.50    0.05    --  110.25 -94.00 -60.00  136
 41  ω     38.00 106.00   0.50    0.05    --  110.25 -94.00  30.00  136
 42  ω     18.00  95.00   0.50    0.05    --   46.95-125.00-120.00  154
 43  ω   -119.00 -24.00   0.50    0.05    --  -46.95 -77.00 -30.00  190
 44  ω   -119.00 -28.00   0.50    0.05    --  -46.95 -67.00  43.00  182
 45  ω   -119.00 -24.00   0.50    0.05    --  -46.95 -77.00-120.00  190
 46  ω   -119.00 -74.00   0.50    0.05    --  -46.95-125.00-180.00   90
 47  ω   -174.00 -89.00   0.50    0.05    -- -102.00 -45.00 -60.00  170
 48  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00 -60.00  192
 49  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00-150.00  192
 50  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00-180.00  192
 51  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00 -90.00  192
 52  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -76.00 -25.63  192
 53  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -78.00  -2.10  190
 54  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -75.00 -41.39  190
 55  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -75.00  19.88  190
 56  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -74.00  37.85  190
 57  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00 150.00  192
 58  ω   -175.00 -81.00   0.50    0.05    -- -102.00 -73.00 132.12  188
 59  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00  90.00  192
 60  ω   -175.00 -82.00   0.50    0.05    -- -102.00 -71.00 118.98  186
 61  ω   -175.00 -81.00   0.50    0.05    -- -102.00 -72.00  72.94  188
 62  ω   -175.00 -83.00   0.50    0.05    -- -102.00 -67.00  43.00  184
 63  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -74.00   8.03  190
 64  ω   -175.00 -83.00   0.50    0.05    -- -102.00 -67.00  53.30  184
 65  ω   -175.00 -83.00   0.50    0.05    -- -102.00 -67.00 155.76  184
 66  ω   -175.00 -84.00   0.50    0.05    -- -102.00 -64.00 -92.68  182
 67  ω   -175.00 -82.00   0.50    0.05    -- -102.00 -71.00-123.54  186
 68  ω   -175.00 -84.00   0.50    0.05    -- -102.00 -65.00-119.17  182
 69  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -74.00-141.67  190
 70  ω   -175.00 -82.00   0.50    0.05    -- -102.00 -69.00-177.11  186
 71  ω   -174.00 -87.00   0.50    0.05    -- -102.00 -56.00 -69.64  174
 72  ω   -174.00 -87.00   0.50    0.05    -- -102.00 -56.00 -18.98  174
 73  ω   -174.00 -86.00   0.50    0.05    -- -102.00 -60.00  94.79  176
 74  ω   -125.00 -29.00   0.50    0.05    -- -102.00 143.00 133.69  192
 75  ω   -120.00 -29.00   0.50    0.05    -- -102.00 136.00 105.23  182
 76  ω   -122.00 -29.00   0.50    0.05    -- -102.00 139.00  -8.71  186
 77  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00 -60.00  166
 78  ω   -120.00 -29.00   0.50    0.05    -- -102.00 137.00 -65.14  182
 79  ω   -119.00 -29.00   0.50    0.05    -- -102.00 135.00-177.57  180
 80  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00-150.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0759042000
_diffrn_orient_matrix_UB_12      0.0601460000
_diffrn_orient_matrix_UB_13      0.0294355000
_diffrn_orient_matrix_UB_21      -0.0488936000
_diffrn_orient_matrix_UB_22      0.1020137000
_diffrn_orient_matrix_UB_23      -0.0782783000
_diffrn_orient_matrix_UB_31      -0.0906952000
_diffrn_orient_matrix_UB_32      0.0071378000
_diffrn_orient_matrix_UB_33      0.0697609000
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            101813
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.018
_diffrn_reflns_theta_min         3.124
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.97a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0353P)²+1.7843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10125
_reflns_number_total             10398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05769c2.cif
_cod_data_source_block           cm_uj14_lt_auto
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061279--7061288.cif.
;
_cod_original_cell_volume        2475.77(5)
_cod_database_code               7061288
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N P2 O3 Rh Cl'
_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.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C45(H45), C51(H51), C16(H16), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C50(H50A,H50B), C27(H27A,H27B), C46(H46A,H46B), C49(H49A,
 H49B), C21(H21A,H21B), C17(H17A,H17B), C55(H55A,H55B), C23(H23A,H23B),
 C52(H52A,H52B), C26(H26A,H26B), C20(H20A,H20B), C24(H24A,H24B), C48(H48A,H48B),
  C25(H25A,H25B), C47(H47A,H47B), C53(H53A,H53B), C54(H54A,H54B), C19(H19A,
 H19B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C43(H43), C42(H42), C5(H5), C11(H11), C13(H13), C40(H40), C12(H12),
 C41(H41), C6(H6), C7(H7), C34(H34), C36(H36), C35(H35)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.675
_oxdiff_exptl_absorpt_empirical_full_min 0.718
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 0.65705(2) 0.76681(2) 0.24520(2) 0.01922(4) Uani 1 1 d . . . . .
Cl2 Cl 0.53238(4) 0.91479(3) 0.17279(3) 0.02908(9) Uani 1 1 d . . . . .
P15 P 0.64363(3) 0.73091(3) 0.11602(3) 0.01818(8) Uani 1 1 d . . . . .
P44 P 0.66209(3) 0.79058(3) 0.38088(3) 0.02018(8) Uani 1 1 d . . . . .
O28 O 0.65308(12) 0.54924(10) -0.04532(9) 0.0335(3) Uani 1 1 d . . . . .
O30 O 0.93976(11) 0.57316(11) 0.12610(10) 0.0372(3) Uani 1 1 d . . . . .
O61 O 0.83913(13) 0.60448(13) 0.31978(11) 0.0473(4) Uani 1 1 d . . . . .
O57 O 0.70231(16) 0.78198(12) 0.65224(11) 0.0502(4) Uani 1 1 d . . . . .
O59 O 0.96674(12) 0.63374(13) 0.51505(12) 0.0494(4) Uani 1 1 d . . . . .
C9 C 0.66199(14) 0.58922(12) 0.15884(11) 0.0214(3) Uani 1 1 d . . . . .
C10 C 0.72532(14) 0.52878(12) 0.12225(12) 0.0234(3) Uani 1 1 d . . . . .
C56 C 0.87102(15) 0.86485(14) 0.32941(13) 0.0291(4) Uani 1 1 d . . . . .
H56A H 0.902086 0.795342 0.373124 0.035 Uiso 1 1 calc R U . . .
H56B H 0.860205 0.865352 0.267545 0.035 Uiso 1 1 calc R U . . .
C14 C 0.59917(15) 0.53762(13) 0.24213(12) 0.0262(3) Uani 1 1 d . . . . .
H14 H 0.557224 0.577193 0.268626 0.031 Uiso 1 1 calc R U . . .
C3 C 0.79652(15) 0.57077(12) 0.03502(12) 0.0256(3) Uani 1 1 d . . . . .
C50 C 0.42907(14) 0.77715(14) 0.40419(13) 0.0268(3) Uani 1 1 d . . . . .
H50A H 0.435512 0.768392 0.345410 0.032 Uiso 1 1 calc R U . . .
H50B H 0.432956 0.707990 0.458696 0.032 Uiso 1 1 calc R U . . .
C38 C 0.69103(14) 0.66963(13) 0.48948(12) 0.0233(3) Uani 1 1 d . . . . .
C45 C 0.52439(14) 0.83826(12) 0.40798(12) 0.0230(3) Uani 1 1 d . . . . .
H45 H 0.510350 0.909797 0.356802 0.028 Uiso 1 1 calc R U . . .
C27 C 0.84850(14) 0.81342(14) 0.06317(13) 0.0270(3) Uani 1 1 d . . . . .
H27A H 0.828907 0.847986 0.104181 0.032 Uiso 1 1 calc R U . . .
H27B H 0.882555 0.743762 0.103128 0.032 Uiso 1 1 calc R U . . .
C51 C 0.75831(14) 0.88822(13) 0.36878(12) 0.0238(3) Uani 1 1 d . . . . .
H51 H 0.769262 0.884806 0.432417 0.029 Uiso 1 1 calc R U . . .
C43 C 0.63380(15) 0.58905(13) 0.49029(13) 0.0268(3) Uani 1 1 d . . . . .
H43 H 0.592224 0.601462 0.436511 0.032 Uiso 1 1 calc R U . . .
C16 C 0.50771(13) 0.76544(12) 0.05729(11) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.497278 0.842318 0.027570 0.026 Uiso 1 1 calc R U . . .
C4 C 0.75714(16) 0.58186(13) -0.05061(13) 0.0293(4) Uani 1 1 d . . . . .
C22 C 0.74249(13) 0.80378(12) 0.01930(11) 0.0214(3) Uani 1 1 d . . . . .
H22 H 0.761779 0.765416 -0.019260 0.026 Uiso 1 1 calc R U . . .
C46 C 0.51692(15) 0.84713(14) 0.50109(12) 0.0269(3) Uani 1 1 d . . . . .
H46A H 0.525833 0.777562 0.554686 0.032 Uiso 1 1 calc R U . . .
H46B H 0.577771 0.887406 0.503134 0.032 Uiso 1 1 calc R U . . .
C49 C 0.31823(15) 0.83545(15) 0.40696(14) 0.0313(4) Uani 1 1 d . . . . .
H49A H 0.256373 0.796572 0.404210 0.038 Uiso 1 1 calc R U . . .
H49B H 0.313757 0.903609 0.351180 0.038 Uiso 1 1 calc R U . . .
C21 C 0.50378(15) 0.73426(14) -0.02316(12) 0.0260(3) Uani 1 1 d . . . . .
H21A H 0.567912 0.760418 -0.066853 0.031 Uiso 1 1 calc R U . . .
H21B H 0.509238 0.658222 0.003177 0.031 Uiso 1 1 calc R U . . .
C8 C 0.90626(16) 0.59333(14) 0.03851(14) 0.0309(4) Uani 1 1 d . . . . .
C17 C 0.40818(14) 0.72574(14) 0.12482(12) 0.0267(3) Uani 1 1 d . . . . .
H17A H 0.411768 0.649591 0.153242 0.032 Uiso 1 1 calc R U . . .
H17B H 0.410353 0.746444 0.176487 0.032 Uiso 1 1 calc R U . . .
C55 C 0.95298(16) 0.94475(16) 0.31732(15) 0.0363(4) Uani 1 1 d . . . . .
H55A H 0.967462 0.941320 0.379754 0.044 Uiso 1 1 calc R U . . .
H55B H 1.024322 0.929022 0.290885 0.044 Uiso 1 1 calc R U . . .
C23 C 0.69188(15) 0.91235(13) -0.04516(12) 0.0269(4) Uani 1 1 d . . . . .
H23A H 0.626291 0.906623 -0.076882 0.032 Uiso 1 1 calc R U . . .
H23B H 0.666760 0.948357 -0.006298 0.032 Uiso 1 1 calc R U . . .
C42 C 0.63578(16) 0.49256(14) 0.56629(14) 0.0313(4) Uani 1 1 d . . . . .
H42 H 0.595675 0.440126 0.564497 0.038 Uiso 1 1 calc R U . . .
C52 C 0.71145(15) 0.99693(13) 0.30201(13) 0.0268(3) Uani 1 1 d . . . . .
H52A H 0.695773 0.999440 0.240156 0.032 Uiso 1 1 calc R U . . .
H52B H 0.640686 1.013263 0.328794 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8226(2) 0.62246(15) -0.13270(14) 0.0386(5) Uani 1 1 d . . . . .
H5 H 0.794595 0.632814 -0.191521 0.046 Uiso 1 1 calc R U . . .
C11 C 0.72257(17) 0.42140(14) 0.16935(13) 0.0317(4) Uani 1 1 d . . . . .
H11 H 0.766130 0.380642 0.144957 0.038 Uiso 1 1 calc R U . . .
C13 C 0.59603(17) 0.43188(14) 0.28687(13) 0.0316(4) Uani 1 1 d . . . . .
H13 H 0.551486 0.399736 0.342310 0.038 Uiso 1 1 calc R U . . .
C40 C 0.75481(17) 0.54992(15) 0.64508(13) 0.0341(4) Uani 1 1 d . . . . .
H40 H 0.796975 0.535826 0.699007 0.041 Uiso 1 1 calc R U . . .
C39 C 0.75444(15) 0.64833(14) 0.56885(12) 0.0280(4) Uani 1 1 d . . . . .
C26 C 0.93274(15) 0.87481(15) -0.01268(15) 0.0334(4) Uani 1 1 d . . . . .
H26A H 0.999581 0.880253 0.017819 0.040 Uiso 1 1 calc R U . . .
H26B H 0.955725 0.838562 -0.051741 0.040 Uiso 1 1 calc R U . . .
C20 C 0.39586(17) 0.77770(16) -0.07748(14) 0.0344(4) Uani 1 1 d . . . . .
H20A H 0.393790 0.853865 -0.108672 0.041 Uiso 1 1 calc R U . . .
H20B H 0.393506 0.754168 -0.127258 0.041 Uiso 1 1 calc R U . . .
C24 C 0.77677(17) 0.97543(14) -0.12006(14) 0.0335(4) Uani 1 1 d . . . . .
H24A H 0.796017 0.943085 -0.162917 0.040 Uiso 1 1 calc R U . . .
H24B H 0.743121 1.045746 -0.158324 0.040 Uiso 1 1 calc R U . . .
C12 C 0.65867(19) 0.37300(14) 0.24997(14) 0.0363(4) Uani 1 1 d . . . . .
H12 H 0.657547 0.300105 0.279945 0.044 Uiso 1 1 calc R U . . .
C41 C 0.69633(16) 0.47271(14) 0.64488(14) 0.0338(4) Uani 1 1 d . . . . .
H41 H 0.697689 0.406941 0.697945 0.041 Uiso 1 1 calc R U . . .
C62 C 0.76695(16) 0.66428(15) 0.29246(13) 0.0310(4) Uani 1 1 d . . . . .
C48 C 0.30666(16) 0.84991(16) 0.49734(14) 0.0348(4) Uani 1 1 d . . . . .
H48A H 0.237912 0.893440 0.494656 0.042 Uiso 1 1 calc R U . . .
H48B H 0.299706 0.782015 0.552394 0.042 Uiso 1 1 calc R U . . .
C25 C 0.88174(17) 0.98220(15) -0.07535(15) 0.0352(4) Uani 1 1 d . . . . .
H25A H 0.863921 1.020238 -0.037063 0.042 Uiso 1 1 calc R U . . .
H25B H 0.935905 1.020495 -0.125520 0.042 Uiso 1 1 calc R U . . .
C47 C 0.40525(17) 0.89972(15) 0.51090(14) 0.0337(4) Uani 1 1 d . . . . .
H47A H 0.399355 0.897730 0.574443 0.040 Uiso 1 1 calc R U . . .
H47B H 0.402388 0.972907 0.463616 0.040 Uiso 1 1 calc R U . . .
C6 C 0.9292(2) 0.64752(16) -0.12722(16) 0.0444(5) Uani 1 1 d . . . . .
H6 H 0.973520 0.675983 -0.183289 0.053 Uiso 1 1 calc R U . . .
C7 C 0.97251(18) 0.63241(16) -0.04317(17) 0.0403(5) Uani 1 1 d . . . . .
H7 H 1.046470 0.648334 -0.040731 0.048 Uiso 1 1 calc R U . . .
C53 C 0.79359(17) 1.07729(14) 0.28768(14) 0.0322(4) Uani 1 1 d . . . . .
H53A H 0.763011 1.146004 0.241827 0.039 Uiso 1 1 calc R U . . .
H53B H 0.802984 1.079796 0.348449 0.039 Uiso 1 1 calc R U . . .
C54 C 0.90627(17) 1.05275(16) 0.25156(14) 0.0366(4) Uani 1 1 d . . . . .
H54A H 0.958454 1.103613 0.247092 0.044 Uiso 1 1 calc R U . . .
H54B H 0.898544 1.058002 0.187481 0.044 Uiso 1 1 calc R U . . .
C19 C 0.29463(16) 0.74311(17) -0.01174(15) 0.0378(4) Uani 1 1 d . . . . .
H19A H 0.226256 0.776910 -0.047712 0.045 Uiso 1 1 calc R U . . .
H19B H 0.291292 0.667726 0.012978 0.045 Uiso 1 1 calc R U . . .
C18 C 0.29991(16) 0.77027(17) 0.07066(15) 0.0362(4) Uani 1 1 d . . . . .
H18A H 0.236006 0.742954 0.114295 0.043 Uiso 1 1 calc R U . . .
H18B H 0.294266 0.846102 0.046348 0.043 Uiso 1 1 calc R U . . .
C32 C 0.83506(18) 0.71671(16) 0.57676(13) 0.0380(5) Uani 1 1 d . . . . .
C33 C 0.8092(2) 0.78159(17) 0.61924(14) 0.0458(5) Uani 1 1 d . . . . .
C29 C 0.6035(2) 0.56383(17) -0.13019(15) 0.0473(6) Uani 1 1 d . . . . .
H29A H 0.599300 0.637199 -0.174538 0.071 Uiso 1 1 calc R U . . .
H29B H 0.528528 0.539447 -0.116078 0.071 Uiso 1 1 calc R U . . .
H29C H 0.648520 0.524904 -0.158530 0.071 Uiso 1 1 calc R U . . .
C37 C 0.94602(19) 0.70389(19) 0.54978(15) 0.0464(6) Uani 1 1 d . . . . .
C31 C 1.04712(18) 0.60291(19) 0.1343(2) 0.0501(6) Uani 1 1 d . . . . .
H31A H 1.052323 0.676363 0.092351 0.075 Uiso 1 1 calc R U . . .
H31B H 1.104640 0.562662 0.116303 0.075 Uiso 1 1 calc R U . . .
H31C H 1.057784 0.590046 0.199754 0.075 Uiso 1 1 calc R U . . .
C34 C 0.8894(3) 0.8414(2) 0.62667(18) 0.0670(9) Uani 1 1 d . . . . .
H34 H 0.870655 0.888807 0.652401 0.080 Uiso 1 1 calc R U . . .
C36 C 1.0264(2) 0.7621(3) 0.55917(19) 0.0683(9) Uani 1 1 d . . . . .
H36 H 1.101310 0.754481 0.540262 0.082 Uiso 1 1 calc R U . . .
C58 C 0.6723(3) 0.8426(2) 0.7021(2) 0.0679(9) Uani 1 1 d . . . . .
H58A H 0.689349 0.914129 0.662269 0.102 Uiso 1 1 calc R U . . .
H58B H 0.714420 0.815113 0.760538 0.102 Uiso 1 1 calc R U . . .
H58C H 0.592604 0.839963 0.717493 0.102 Uiso 1 1 calc R U . . .
C60 C 1.0779(2) 0.6179(2) 0.4842(2) 0.0710(9) Uani 1 1 d . . . . .
H60A H 1.098507 0.680755 0.429278 0.107 Uiso 1 1 calc R U . . .
H60B H 1.081424 0.560866 0.466838 0.107 Uiso 1 1 calc R U . . .
H60C H 1.129400 0.601348 0.535567 0.107 Uiso 1 1 calc R U . . .
C35 C 0.9960(3) 0.8299(3) 0.5958(2) 0.0802(11) Uani 1 1 d . . . . .
H35 H 1.050582 0.870705 0.600197 0.096 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
Rh Rh 0.0927 3.6045 '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
P15 Rh1 Cl2 90.103(14) . . ?
P44 Rh1 Cl2 91.496(15) . . ?
P44 Rh1 P15 175.239(14) . . ?
C62 Rh1 Cl2 172.54(6) . . ?
C62 Rh1 P15 89.73(5) . . ?
C62 Rh1 P44 89.26(6) . . ?
C9 P15 Rh1 108.26(5) . . ?
C9 P15 C22 113.92(7) . . ?
C16 P15 Rh1 116.40(5) . . ?
C16 P15 C9 103.31(7) . . ?
C16 P15 C22 103.67(7) . . ?
C22 P15 Rh1 111.19(5) . . ?
C38 P44 Rh1 113.67(5) . . ?
C45 P44 Rh1 110.98(5) . . ?
C45 P44 C38 102.57(8) . . ?
C45 P44 C51 105.48(8) . . ?
C51 P44 Rh1 112.69(6) . . ?
C51 P44 C38 110.68(8) . . ?
C4 O28 C29 118.44(16) . . ?
C8 O30 C31 117.94(18) . . ?
C33 O57 C58 118.1(2) . . ?
C37 O59 C60 118.9(2) . . ?
C10 C9 P15 131.24(13) . . ?
C10 C9 C14 117.55(15) . . ?
C14 C9 P15 111.21(12) . . ?
C9 C10 C3 124.54(14) . . ?
C11 C10 C9 119.06(16) . . ?
C11 C10 C3 116.40(15) . . ?
H56A C56 H56B 108.1 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 C51 110.88(15) . . ?
C9 C14 H14 118.7 . . ?
C13 C14 C9 122.67(17) . . ?
C13 C14 H14 118.7 . . ?
C4 C3 C10 120.15(16) . . ?
C4 C3 C8 118.80(17) . . ?
C8 C3 C10 120.92(16) . . ?
H50A C50 H50B 108.3 . . ?
C45 C50 H50A 109.9 . . ?
C45 C50 H50B 109.9 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C49 C50 C45 109.11(14) . . ?
C43 C38 P44 111.13(12) . . ?
C39 C38 P44 131.24(13) . . ?
C39 C38 C43 117.57(15) . . ?
P44 C45 H45 106.2 . . ?
C50 C45 P44 113.40(11) . . ?
C50 C45 H45 106.2 . . ?
C46 C45 P44 114.75(12) . . ?
C46 C45 C50 109.52(14) . . ?
C46 C45 H45 106.2 . . ?
H27A C27 H27B 108.0 . . ?
C22 C27 H27A 109.3 . . ?
C22 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C22 111.63(15) . . ?
P44 C51 H51 109.1 . . ?
C56 C51 P44 109.19(12) . . ?
C56 C51 H51 109.1 . . ?
C52 C51 P44 110.89(12) . . ?
C52 C51 C56 109.39(14) . . ?
C52 C51 H51 109.1 . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.50(17) . . ?
C42 C43 H43 118.7 . . ?
P15 C16 H16 106.3 . . ?
C21 C16 P15 113.19(11) . . ?
C21 C16 H16 106.3 . . ?
C21 C16 C17 109.74(13) . . ?
C17 C16 P15 114.32(11) . . ?
C17 C16 H16 106.3 . . ?
O28 C4 C3 114.64(16) . . ?
O28 C4 C5 124.89(18) . . ?
C5 C4 C3 120.47(19) . . ?
P15 C22 H22 109.2 . . ?
C27 C22 P15 108.83(11) . . ?
C27 C22 H22 109.2 . . ?
C27 C22 C23 109.04(13) . . ?
C23 C22 P15 111.21(11) . . ?
C23 C22 H22 109.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 C45 110.66(15) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 C48 110.70(16) . . ?
H49A C49 H49B 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C20 C21 C16 110.69(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
O30 C8 C3 114.59(17) . . ?
O30 C8 C7 124.70(18) . . ?
C7 C8 C3 120.71(19) . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 C16 109.72(15) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C54 C55 C56 110.54(16) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.15(15) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C43 C42 H42 120.2 . . ?
C41 C42 C43 119.67(17) . . ?
C41 C42 H42 120.2 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.02(15) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.13(17) . . ?
C12 C11 H11 118.9 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.26(17) . . ?
C12 C13 H13 120.4 . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C41 C40 C39 122.55(18) . . ?
C38 C39 C32 126.30(16) . . ?
C40 C39 C38 118.77(16) . . ?
C40 C39 C32 114.47(16) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 C27 110.14(15) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 C21 111.21(16) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 111.66(16) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C11 C12 C13 119.32(17) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 118.92(17) . . ?
C40 C41 H41 120.5 . . ?
O61 C62 Rh1 176.36(19) . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C47 C48 C49 112.20(16) . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 C26 110.42(15) . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C46 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
C48 C47 C46 113.11(15) . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.0 . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 118.9(2) . . ?
C6 C7 H7 120.5 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 C52 111.75(15) . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C53 C54 C55 110.86(16) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 C20 111.04(16) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 C17 111.53(16) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C33 C32 C39 123.7(2) . . ?
C33 C32 C37 118.9(2) . . ?
C37 C32 C39 117.0(2) . . ?
O57 C33 C32 115.47(19) . . ?
O57 C33 C34 123.7(2) . . ?
C32 C33 C34 120.8(3) . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O59 C37 C32 115.69(18) . . ?
O59 C37 C36 124.4(3) . . ?
C36 C37 C32 119.9(3) . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.4(3) . . ?
C35 C34 H34 120.8 . . ?
C37 C36 H36 120.4 . . ?
C35 C36 C37 119.2(3) . . ?
C35 C36 H36 120.4 . . ?
O57 C58 H58A 109.5 . . ?
O57 C58 H58B 109.5 . . ?
O57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O59 C60 H60A 109.5 . . ?
O59 C60 H60B 109.5 . . ?
O59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.5(2) . . ?
C36 C35 H35 118.7 . . ?
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 Cl2 2.3748(4) . ?
Rh1 P15 2.3374(4) . ?
Rh1 P44 2.3229(4) . ?
Rh1 C62 1.821(2) . ?
P15 C9 1.8562(16) . ?
P15 C16 1.8504(16) . ?
P15 C22 1.8606(17) . ?
P44 C38 1.8525(17) . ?
P44 C45 1.8480(17) . ?
P44 C51 1.8514(17) . ?
O28 C4 1.368(2) . ?
O28 C29 1.420(2) . ?
O30 C8 1.359(2) . ?
O30 C31 1.433(2) . ?
O61 C62 1.130(2) . ?
O57 C33 1.366(3) . ?
O57 C58 1.434(3) . ?
O59 C37 1.357(3) . ?
O59 C60 1.437(3) . ?
C9 C10 1.406(2) . ?
C9 C14 1.407(2) . ?
C10 C3 1.491(2) . ?
C10 C11 1.401(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C51 1.539(2) . ?
C56 C55 1.533(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(2) . ?
C3 C4 1.396(3) . ?
C3 C8 1.404(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C45 1.535(2) . ?
C50 C49 1.530(3) . ?
C38 C43 1.407(2) . ?
C38 C39 1.406(2) . ?
C45 H45 1.0000 . ?
C45 C46 1.530(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C22 1.536(2) . ?
C27 C26 1.530(2) . ?
C51 H51 1.0000 . ?
C51 C52 1.535(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(3) . ?
C16 H16 1.0000 . ?
C16 C21 1.532(2) . ?
C16 C17 1.533(2) . ?
C4 C5 1.393(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.540(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.527(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.530(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.528(2) . ?
C8 C7 1.393(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.532(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.535(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.381(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.531(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.401(3) . ?
C40 C41 1.379(3) . ?
C39 C32 1.499(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.523(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.526(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.518(3) . ?
C12 H12 0.9500 . ?
C41 H41 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.373(3) . ?
C7 H7 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.522(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.525(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C32 C33 1.388(3) . ?
C32 C37 1.406(3) . ?
C33 C34 1.402(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 C36 1.398(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.374(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.365(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C35 H35 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P15 C9 C10 -135.12(15) . . . . ?
Rh1 P15 C9 C14 45.32(13) . . . . ?
Rh1 P15 C16 C21 -176.90(10) . . . . ?
Rh1 P15 C16 C17 -50.26(13) . . . . ?
Rh1 P15 C22 C27 34.34(12) . . . . ?
Rh1 P15 C22 C23 -85.80(12) . . . . ?
Rh1 P44 C38 C43 -40.63(14) . . . . ?
Rh1 P44 C38 C39 142.28(16) . . . . ?
Rh1 P44 C45 C50 47.90(13) . . . . ?
Rh1 P44 C45 C46 174.80(10) . . . . ?
Rh1 P44 C51 C56 -49.11(13) . . . . ?
Rh1 P44 C51 C52 71.50(12) . . . . ?
P15 C9 C10 C3 0.6(3) . . . . ?
P15 C9 C10 C11 -179.16(14) . . . . ?
P15 C9 C14 C13 178.21(15) . . . . ?
P15 C16 C21 C20 -172.16(12) . . . . ?
P15 C16 C17 C18 172.72(12) . . . . ?
P15 C22 C23 C24 175.42(12) . . . . ?
P44 C38 C43 C42 -175.77(15) . . . . ?
P44 C38 C39 C40 175.08(15) . . . . ?
P44 C38 C39 C32 -13.2(3) . . . . ?
P44 C45 C46 C47 172.77(12) . . . . ?
P44 C51 C52 C53 -176.97(12) . . . . ?
O28 C4 C5 C6 -176.58(17) . . . . ?
O30 C8 C7 C6 178.76(18) . . . . ?
O57 C33 C34 C35 176.2(2) . . . . ?
O59 C37 C36 C35 -179.5(2) . . . . ?
C9 P15 C16 C21 -58.42(13) . . . . ?
C9 P15 C16 C17 68.22(13) . . . . ?
C9 P15 C22 C27 -88.32(12) . . . . ?
C9 P15 C22 C23 151.54(11) . . . . ?
C9 C10 C3 C4 -98.6(2) . . . . ?
C9 C10 C3 C8 85.6(2) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C9 C14 C13 C12 1.3(3) . . . . ?
C10 C9 C14 C13 -1.4(3) . . . . ?
C10 C3 C4 O28 -1.6(2) . . . . ?
C10 C3 C4 C5 179.05(16) . . . . ?
C10 C3 C8 O30 0.4(2) . . . . ?
C10 C3 C8 C7 179.90(16) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C56 C51 C52 C53 -56.48(19) . . . . ?
C56 C55 C54 C53 56.3(2) . . . . ?
C14 C9 C10 C3 -179.90(16) . . . . ?
C14 C9 C10 C11 0.4(2) . . . . ?
C14 C13 C12 C11 -0.1(3) . . . . ?
C3 C10 C11 C12 -178.98(18) . . . . ?
C3 C4 C5 C6 2.7(3) . . . . ?
C3 C8 C7 C6 -0.7(3) . . . . ?
C50 C45 C46 C47 -58.37(19) . . . . ?
C50 C49 C48 C47 53.5(2) . . . . ?
C38 P44 C45 C50 -73.83(13) . . . . ?
C38 P44 C45 C46 53.06(13) . . . . ?
C38 P44 C51 C56 79.42(13) . . . . ?
C38 P44 C51 C52 -159.97(12) . . . . ?
C38 C43 C42 C41 -0.4(3) . . . . ?
C38 C39 C32 C33 98.0(2) . . . . ?
C38 C39 C32 C37 -90.1(2) . . . . ?
C45 P44 C38 C43 79.26(14) . . . . ?
C45 P44 C38 C39 -97.83(18) . . . . ?
C45 P44 C51 C56 -170.34(12) . . . . ?
C45 P44 C51 C52 -49.74(14) . . . . ?
C45 C50 C49 C48 -59.5(2) . . . . ?
C45 C46 C47 C48 52.6(2) . . . . ?
C27 C22 C23 C24 55.41(19) . . . . ?
C27 C26 C25 C24 -57.3(2) . . . . ?
C51 P44 C38 C43 -168.62(12) . . . . ?
C51 P44 C38 C39 14.3(2) . . . . ?
C51 P44 C45 C50 170.24(12) . . . . ?
C51 P44 C45 C46 -62.86(13) . . . . ?
C51 C56 C55 C54 -58.2(2) . . . . ?
C51 C52 C53 C54 56.0(2) . . . . ?
C43 C38 C39 C40 -1.9(3) . . . . ?
C43 C38 C39 C32 169.90(19) . . . . ?
C43 C42 C41 C40 -0.8(3) . . . . ?
C16 P15 C9 C10 100.88(16) . . . . ?
C16 P15 C9 C14 -78.68(13) . . . . ?
C16 P15 C22 C27 160.14(11) . . . . ?
C16 P15 C22 C23 40.01(13) . . . . ?
C16 C21 C20 C19 -56.6(2) . . . . ?
C16 C17 C18 C19 57.6(2) . . . . ?
C4 C3 C8 O30 -175.42(15) . . . . ?
C4 C3 C8 C7 4.1(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C22 P15 C9 C10 -10.87(18) . . . . ?
C22 P15 C9 C14 169.56(12) . . . . ?
C22 P15 C16 C21 60.68(13) . . . . ?
C22 P15 C16 C17 -172.68(12) . . . . ?
C22 C27 C26 C25 58.7(2) . . . . ?
C22 C23 C24 C25 -56.2(2) . . . . ?
C49 C50 C45 P44 -168.28(12) . . . . ?
C49 C50 C45 C46 62.12(19) . . . . ?
C49 C48 C47 C46 -50.2(2) . . . . ?
C21 C16 C17 C18 -58.87(18) . . . . ?
C21 C20 C19 C18 54.5(2) . . . . ?
C8 C3 C4 O28 174.28(15) . . . . ?
C8 C3 C4 C5 -5.1(3) . . . . ?
C17 C16 C21 C20 58.81(18) . . . . ?
C55 C56 C51 P44 179.42(13) . . . . ?
C55 C56 C51 C52 57.91(19) . . . . ?
C23 C24 C25 C26 56.6(2) . . . . ?
C52 C53 C54 C55 -55.5(2) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C11 C10 C3 C4 81.1(2) . . . . ?
C11 C10 C3 C8 -94.7(2) . . . . ?
C40 C39 C32 C33 -89.9(2) . . . . ?
C40 C39 C32 C37 82.0(2) . . . . ?
C39 C38 C43 C42 1.8(3) . . . . ?
C39 C40 C41 C42 0.6(3) . . . . ?
C39 C32 C33 O57 -1.7(3) . . . . ?
C39 C32 C33 C34 178.2(2) . . . . ?
C39 C32 C37 O59 3.0(3) . . . . ?
C39 C32 C37 C36 -177.3(2) . . . . ?
C26 C27 C22 P15 -178.73(12) . . . . ?
C26 C27 C22 C23 -57.26(19) . . . . ?
C20 C19 C18 C17 -55.3(2) . . . . ?
C41 C40 C39 C38 0.7(3) . . . . ?
C41 C40 C39 C32 -172.0(2) . . . . ?
C32 C33 C34 C35 -3.7(4) . . . . ?
C32 C37 C36 C35 0.9(4) . . . . ?
C33 C32 C37 O59 175.37(18) . . . . ?
C33 C32 C37 C36 -5.0(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C29 O28 C4 C3 175.96(16) . . . . ?
C29 O28 C4 C5 -4.7(3) . . . . ?
C37 C32 C33 O57 -173.51(18) . . . . ?
C37 C32 C33 C34 6.4(3) . . . . ?
C37 C36 C35 C34 1.9(5) . . . . ?
C31 O30 C8 C3 -174.37(16) . . . . ?
C31 O30 C8 C7 6.1(3) . . . . ?
C58 O57 C33 C32 176.20(19) . . . . ?
C58 O57 C33 C34 -3.7(3) . . . . ?
C60 O59 C37 C32 178.8(2) . . . . ?
C60 O59 C37 C36 -0.9(3) . . . . ?
