#------------------------------------------------------------------------------
#$Date: 2021-05-26 04:14:08 +0300 (Wed, 26 May 2021) $
#$Revision: 265490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/28/1562857.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_1562857
loop_
_publ_author_name
'Race, James'
'Burnage, Arron'
'Boyd, Timothy M.'
'Heyam, Alex'
'Martinez-Martinez, Antonio J.'
'Macgregor, Stuart Alan'
'Weller, Andrew S.'
_publ_section_title
;
 Ortho-aryl substituted DPEphos ligands: Rhodium Complexes Featuring C--H
 Anagostic Interactions and B--H Agostic Bonds.
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01430G
_journal_year                    2021
_chemical_formula_moiety         'C51 H60 B N O P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C83 H72 B2 F24 N O P2 Rh'
_chemical_formula_weight         1741.88
_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_date             2020-09-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-02-21 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                114.334(3)
_cell_angle_beta                 98.207(3)
_cell_angle_gamma                103.273(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2087(6)
_cell_length_b                   17.3935(5)
_cell_length_c                   18.5698(6)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      75.5660
_cell_measurement_theta_min      2.7010
_cell_volume                     3921.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  11.00   1.00    1.00    --    0.00  57.00 -60.00   50
  2  ω     17.00  90.00   1.00    1.00    --    0.00  57.00 -60.00   73
  3  ω    -94.00 -62.00   1.00    1.00    --    0.00-178.00-150.00   32
  4  ω    -77.00 -37.00   1.00    1.00    --    0.00 178.00  30.00   40
  5  ω   -143.00-103.00   1.00   11.00    --  -60.50 -94.00 -60.00   40
  6  ω   -147.00-121.00   1.00   11.00    --  -60.50 -94.00 120.00   26
  7  ω   -145.00  38.00   1.00   11.00    --  -60.50 -15.00-180.00  183
  8  ω    102.00 152.00   1.00   11.00    --   60.50 125.00 120.00   50
  9  ω     26.00 117.00   1.00   11.00    --   60.50-125.00-150.00   91
 10  ω    107.00 151.00   1.00   11.00    --   60.50 125.00 -30.00   44
 11  ω     94.00 152.00   1.00   11.00    --   60.50 125.00-120.00   58
 12  ω     95.00 122.00   1.00   11.00    --   60.50 125.00 -90.00   27
 13  ω    112.00 144.00   1.00   11.00    --   60.50 125.00  60.00   32
 14  ω     95.00 120.00   1.00   11.00    --   60.50 125.00-180.00   25
 15  ω     24.00  79.00   1.00   11.00    --   60.50-125.00  90.00   55
 16  ω    127.00 152.00   1.00   11.00    --   60.50 125.00  30.00   25
 17  ω     51.00 110.00   1.00   20.00    --  121.00-111.00  30.00   59
 18  ω     64.00  92.00   1.00   20.00    --  121.00 -25.00  30.00   28
 19  ω     28.00  86.00   1.00   20.00    --  121.00 -25.00-150.00   58
 20  ω     34.00  60.00   1.00   20.00    --  121.00 -25.00  30.00   26
 21  ω     44.00  90.00   1.00   20.00    --  121.00-111.00-150.00   46
 22  ω     28.00  94.00   1.00   20.00    --  121.00 -25.00 -30.00   66
 23  ω     33.00  82.00   1.00   20.00    --  121.00 -50.00  60.00   49
 24  ω     24.00 176.00   1.00   20.00    --  121.00   0.00 150.00  152
 25  ω     45.00 112.00   1.00   20.00    --  121.00-111.00-180.00   67
 26  ω     46.00 104.00   1.00   20.00    --  121.00 -50.00-150.00   58
 27  ω     29.00  86.00   1.00   20.00    --  121.00 -25.00 150.00   57
 28  ω     76.00 112.00   1.00   20.00    --  121.00-111.00 -60.00   36
 29  ω     35.00  62.00   1.00   20.00    --  121.00 -25.00 -60.00   27
 30  ω    111.00 137.00   1.00   20.00    --  121.00 -77.00-150.00   26
 31  ω     59.00 150.00   1.00   20.00    --  121.00 178.00  90.00   91
 32  ω     85.00 110.00   1.00   20.00    --  121.00-111.00   0.00   25
 33  ω     33.00  94.00   1.00   20.00    --  121.00 -25.00  90.00   61
 34  ω     34.00 103.00   1.00   20.00    --  121.00 -50.00   0.00   69
 35  ω     86.00 112.00   1.00   20.00    --  121.00-111.00 150.00   26
 36  ω     71.00 111.00   1.00   20.00    --  121.00-111.00 120.00   40
 37  ω     82.00 108.00   1.00   20.00    --  121.00 -77.00   0.00   26
 38  ω    128.00 159.00   1.00   20.00    --  121.00 -77.00   0.00   31
 39  ω     73.00 112.00   1.00   20.00    --  121.00-111.00-120.00   39
 40  ω     64.00  92.00   1.00   20.00    --  121.00 -37.00-120.00   28
 41  ω     32.00  65.00   1.00   20.00    --  121.00 -25.00 -90.00   33
 42  ω     64.00 112.00   1.00   20.00    --  121.00-111.00  60.00   48
 43  ω     30.00  95.00   1.00   20.00    --  121.00 -77.00-150.00   65
 44  ω    -57.00 -31.00   1.00    1.00    --    0.00 -49.00-138.00   26
 45  ω     48.00  90.00   1.00    1.00    --    0.00  37.00-120.00   42
 46  ω      1.00  42.00   1.00    1.00    --    0.00 -99.00 120.00   41
 47  ω    -12.00  30.00   1.00    1.00    --    0.00 -49.00-138.00   42
 48  ω    -40.00  37.00   1.00    1.00    --    0.00  37.00-120.00   77
 49  ω    -34.00  -9.00   1.00   11.00    --   34.00 130.00-115.53   25
 50  ω    -29.00  -4.00   1.00   11.00    --   34.00 121.00  54.49   25
 51  ω      2.00  27.00   1.00   11.00    --   50.00  92.00  62.28   25
 52  ω      9.00  34.00   1.00   11.00    --   54.00  86.00 -69.91   25
 53  ω      8.00  33.00   1.00   11.00    --   54.00  87.00-168.50   25
 54  ω     10.00  35.00   1.00   11.00    --   54.00  84.00   7.49   25
 55  ω     21.00  46.00   1.00   11.00    --   60.50  77.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37813
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.828
_diffrn_reflns_theta_min         2.710
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         16262
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0510
_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)+(0.0787P)²+1.2006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12096
_reflns_number_total             16262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01430g3.cif
_cod_data_source_block           6-iPr
_cod_database_code               1562857
_publcif_datablock.id            {165c8ff9-98c2-4c9c-bd88-f5ded34234f0}
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.862
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F2A-F1A \\sim F2A-F3A \\sim F1A-F3A
 with sigma of 0.04
 C66-C65 \\sim C66-F1 \\sim C66-F2 \\sim C66-F3 \\sim C66-F2A \\sim C66-F1A
\\sim C66-F3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Rh1A) \\sim Ueq, Uanis(Rh1) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 F2A, F1A, F3A, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F3, F2, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(Rh1A)=1-FVAR(2)
 Sof(Rh1)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C46(H46), C43(H43), C49(H49)
6.b Aromatic/amide H refined with riding coordinates:
 C77(H77), C53(H53), C83(H83), C26(H26), C69(H69), C9(H9), C67(H67), C56(H56),
 C75(H75), C64(H64), C61(H61), C17(H17), C8(H8), C27(H27), C80(H80), C20(H20),
 C35(H35), C14(H14), C10(H10), C22(H22), C59(H59), C34(H34), C23(H23), C16(H16),
  C1(H1), C15(H15), C72(H72), C11(H11), C32(H32), C21(H21), C33(H33), C28(H28),
 C29(H29), C2(H2), C3(H3), C4(H4)
6.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C47(H47A,H47B,
 H47C), C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C44(H44A,H44B,H44C), C41(H41A,
 H41B,H41C), C50(H50A,H50B,H50C), C45(H45A,H45B,H45C)
;
_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
;
_publcif_funding_html
;
;
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 0.42906(3) 0.83963(2) 0.12493(2) 0.03524(11) Uani 0.9520(15) 1 d . U P A
1
P2 P 0.56307(7) 0.83474(6) 0.20363(5) 0.03884(19) Uani 1 1 d . . . . .
P1 P 0.32977(7) 0.69003(6) 0.05983(5) 0.03799(19) Uani 1 1 d . . . . .
F19 F 0.0548(2) 1.34909(15) 0.65851(14) 0.0617(6) Uani 1 1 d . . . . .
O1 O 0.50515(19) 0.65068(16) 0.05687(14) 0.0404(5) Uani 1 1 d . . . . .
F13 F 0.4346(2) 1.56159(17) 0.63759(15) 0.0677(7) Uani 1 1 d . . . . .
F14 F 0.5737(2) 1.5335(2) 0.64098(16) 0.0763(8) Uani 1 1 d . . . . .
F17 F 0.4902(2) 1.2329(2) 0.29367(17) 0.0833(9) Uani 1 1 d . . . . .
F21 F 0.0772(3) 1.2456(2) 0.68530(16) 0.0847(10) Uani 1 1 d . . . . .
F20 F -0.0629(2) 1.2254(2) 0.61050(18) 0.0806(9) Uani 1 1 d . . . . .
F12 F -0.1728(2) 1.3705(2) 0.4186(2) 0.0855(9) Uani 1 1 d . . . . .
F10 F -0.1665(2) 1.4773(2) 0.3913(2) 0.0941(11) Uani 1 1 d . . . . .
F4 F 0.2404(2) 1.1922(2) 0.0650(2) 0.0816(9) Uani 1 1 d . . . . .
F23 F 0.1368(3) 0.9886(2) 0.48402(19) 0.0879(10) Uani 1 1 d . . . . .
F15 F 0.4540(3) 1.4654(2) 0.67424(16) 0.0941(11) Uani 1 1 d . . . . .
F18 F 0.4848(3) 1.1712(2) 0.3705(3) 0.1000(12) Uani 1 1 d . . . . .
F6 F 0.1126(3) 1.2197(3) 0.0265(2) 0.0949(11) Uani 1 1 d . . . . .
F16 F 0.6059(2) 1.2895(2) 0.4033(2) 0.0937(11) Uani 1 1 d . . . . .
F22 F 0.2236(3) 1.0207(2) 0.4094(3) 0.1205(16) Uani 1 1 d . . . . .
N1 N 0.2564(3) 0.9624(2) 0.1372(2) 0.0560(8) Uani 1 1 d . . . . .
C77 C 0.3311(3) 1.3976(2) 0.4985(2) 0.0405(7) Uani 1 1 d . . . . .
H77 H 0.292753 1.429620 0.526950 0.049 Uiso 1 1 calc R U . . .
C53 C 0.1729(3) 1.4495(2) 0.3938(2) 0.0425(7) Uani 1 1 d . . . . .
H53 H 0.241083 1.459833 0.397929 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1167(3) 1.3728(2) 0.3952(2) 0.0385(7) Uani 1 1 d . . . . .
F24 F 0.0699(4) 0.9575(2) 0.3635(2) 0.1199(16) Uani 1 1 d . . . . .
C73 C 0.1209(3) 1.1076(2) 0.4585(2) 0.0468(8) Uani 1 1 d . . . . .
F11 F -0.1909(2) 1.3476(3) 0.29746(19) 0.1193(16) Uani 1 1 d . . . . .
C76 C 0.2841(3) 1.3258(2) 0.4206(2) 0.0391(7) Uani 1 1 d . . . . .
C60 C 0.1242(3) 1.2281(2) 0.2862(2) 0.0388(7) Uani 1 1 d . . . . .
C78 C 0.4323(3) 1.4227(2) 0.5349(2) 0.0431(8) Uani 1 1 d . . . . .
C83 C 0.3462(3) 1.2804(2) 0.3819(2) 0.0412(7) Uani 1 1 d . . . . .
H83 H 0.318083 1.231486 0.330263 0.049 Uiso 1 1 calc R U . . .
C81 C 0.4476(3) 1.3053(2) 0.4174(2) 0.0444(8) Uani 1 1 d . . . . .
F8 F 0.1579(3) 1.5957(3) 0.3172(2) 0.1183(15) Uani 1 1 d . . . . .
C25 C 0.5608(3) 0.8002(2) 0.2854(2) 0.0423(7) Uani 1 1 d . . . . .
F5 F 0.2298(4) 1.3205(2) 0.1297(2) 0.139(2) Uani 1 1 d . . . . .
C26 C 0.6284(3) 0.7576(2) 0.2978(2) 0.0480(8) Uani 1 1 d . . . . .
H26 H 0.664515 0.738523 0.259602 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3182(3) 0.6153(2) -0.0485(2) 0.0377(7) Uani 1 1 d . . . . .
C13 C 0.3646(3) 0.6202(2) 0.1046(2) 0.0405(7) Uani 1 1 d . . . . .
C69 C 0.0902(3) 1.2702(2) 0.5054(2) 0.0401(7) Uani 1 1 d . . . . .
H69 H 0.078996 1.324868 0.522113 0.048 Uiso 1 1 calc R U . . .
F7 F 0.2845(3) 1.6005(3) 0.3935(4) 0.150(2) Uani 1 1 d . . . . .
C65 C -0.0021(3) 1.1067(2) 0.1636(2) 0.0461(8) Uani 1 1 d D . . . .
C68 C 0.1245(3) 1.2368(2) 0.4353(2) 0.0389(7) Uani 1 1 d . . . . .
C24 C 0.6462(3) 0.7799(2) 0.1495(2) 0.0406(7) Uani 1 1 d . . . . .
C9 C 0.2457(3) 0.4634(3) -0.1569(2) 0.0486(8) Uani 1 1 d . . . . .
H9 H 0.209925 0.404055 -0.174347 0.058 Uiso 1 1 calc R U . . .
C67 C 0.0375(3) 1.1531(2) 0.2480(2) 0.0418(7) Uani 1 1 d . . . . .
H67 H 0.005303 1.133881 0.280642 0.050 Uiso 1 1 calc R U . . .
C56 C 0.0285(3) 1.4977(2) 0.3804(2) 0.0476(8) Uani 1 1 d . . . . .
H56 H -0.000571 1.538339 0.374832 0.057 Uiso 1 1 calc R U . . .
C75 C 0.1385(3) 1.1537(2) 0.4134(2) 0.0443(8) Uani 1 1 d . . . . .
H75 H 0.160530 1.128482 0.366890 0.053 Uiso 1 1 calc R U . . .
C64 C 0.0447(3) 1.1333(3) 0.1131(2) 0.0474(8) Uani 1 1 d . . . . .
H64 H 0.019308 1.102114 0.056408 0.057 Uiso 1 1 calc R U . . .
F1 F -0.1484(6) 1.0209(5) 0.1749(4) 0.085(3) Uani 0.610(12) 1 d D . P B 1
C79 C 0.4749(3) 1.4958(3) 0.6212(2) 0.0543(9) Uani 1 1 d . . . . .
C70 C 0.0723(3) 1.2244(2) 0.5510(2) 0.0429(7) Uani 1 1 d . . . . .
C61 C 0.1695(3) 1.2535(2) 0.2336(2) 0.0423(7) Uani 1 1 d . . . . .
H61 H 0.227371 1.302476 0.255915 0.051 Uiso 1 1 calc R U . . .
B2 B 0.1619(3) 1.2914(3) 0.3854(2) 0.0384(8) Uani 1 1 d . . . . .
C17 C 0.4981(3) 0.5610(2) 0.1288(2) 0.0481(8) Uani 1 1 d . . . . .
H17 H 0.560895 0.555678 0.124357 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4582(3) 0.6110(2) 0.0993(2) 0.0405(7) Uani 1 1 d . . . . .
C8 C 0.2652(3) 0.5260(2) -0.0763(2) 0.0443(8) Uani 1 1 d . . . . .
H8 H 0.242321 0.507989 -0.039410 0.053 Uiso 1 1 calc R U . . .
C57 C -0.0282(3) 1.4237(2) 0.3831(2) 0.0445(8) Uani 1 1 d . . . . .
C58 C -0.1388(3) 1.4053(3) 0.3721(3) 0.0539(9) Uani 1 1 d . . . . .
C27 C 0.6434(4) 0.7428(3) 0.3660(3) 0.0595(11) Uani 1 1 d . . . . .
H27 H 0.688192 0.713425 0.373141 0.071 Uiso 1 1 calc R U . . .
C46 C 0.4217(3) 0.7362(3) -0.0790(2) 0.0468(8) Uani 1 1 d . . . . .
H46 H 0.434083 0.771676 -0.019690 0.056 Uiso 1 1 calc R U . . .
C74 C 0.1389(5) 1.0190(3) 0.4300(3) 0.0655(12) Uani 1 1 d . . . . .
C54 C 0.1292(3) 1.5104(2) 0.3862(2) 0.0490(9) Uani 1 1 d . . . . .
C80 C 0.4922(3) 1.3767(3) 0.4942(2) 0.0470(8) Uani 1 1 d . . . . .
H80 H 0.560557 1.393699 0.518230 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6687(3) 0.6510(3) 0.0434(2) 0.0464(8) Uani 1 1 d . . . . .
H20 H 0.641022 0.593471 0.000344 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6873(3) 1.0963(3) 0.2725(3) 0.0561(10) Uani 1 1 d . . . . .
H35 H 0.677981 1.134424 0.250794 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6460(3) 0.9502(2) 0.2638(2) 0.0454(8) Uani 1 1 d . . . . .
C37 C 0.5420(3) 0.9726(2) 0.1586(2) 0.0437(8) Uani 1 1 d . . . . .
C19 C 0.6075(3) 0.6933(2) 0.0852(2) 0.0405(7) Uani 1 1 d . . . . .
C14 C 0.3098(3) 0.5767(3) 0.1406(2) 0.0494(9) Uani 1 1 d . . . . .
H14 H 0.246300 0.580689 0.144230 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2802(3) 0.4904(3) -0.2114(2) 0.0520(9) Uani 1 1 d . . . . .
H10 H 0.265933 0.449310 -0.266284 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8114(3) 0.7795(3) 0.1285(3) 0.0578(10) Uani 1 1 d . . . . .
H22 H 0.879954 0.808719 0.143163 0.069 Uiso 1 1 calc R U . . .
C59 C 0.0151(3) 1.3619(2) 0.3902(2) 0.0408(7) Uani 1 1 d . . . . .
H59 H -0.024651 1.312255 0.391676 0.049 Uiso 1 1 calc R U . . .
C82 C 0.5088(3) 1.2508(3) 0.3726(3) 0.0604(11) Uani 1 1 d . . . . .
F9 F 0.1885(5) 1.6663(2) 0.4401(3) 0.153(2) Uani 1 1 d . . . . .
C6 C 0.2007(3) 0.6831(2) 0.0691(2) 0.0449(8) Uani 1 1 d . . . . .
C34 C 0.7601(4) 1.1282(3) 0.3445(3) 0.0620(11) Uani 1 1 d . . . . .
H34 H 0.797682 1.188342 0.372079 0.074 Uiso 1 1 calc R U . . .
F2 F -0.1502(8) 1.0087(7) 0.0575(6) 0.124(4) Uani 0.610(12) 1 d D . P B 1
C23 C 0.7490(3) 0.8224(3) 0.1700(3) 0.0496(9) Uani 1 1 d . . . . .
H23 H 0.776786 0.880448 0.212182 0.059 Uiso 1 1 calc R U . . .
C62 C 0.1299(3) 1.2071(2) 0.1490(2) 0.0455(8) Uani 1 1 d . . . . .
C12 C 0.3573(3) 0.6424(2) -0.1027(2) 0.0421(7) Uani 1 1 d . . . . .
C71 C 0.0354(4) 1.2611(3) 0.6257(2) 0.0530(9) Uani 1 1 d . . . . .
C36 C 0.6275(3) 1.0070(2) 0.2320(2) 0.0442(8) Uani 1 1 d . . . . .
C16 C 0.4423(4) 0.5190(3) 0.1651(2) 0.0555(10) Uani 1 1 d . . . . .
H16 H 0.467781 0.485095 0.185381 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5234(3) 0.7380(3) -0.0972(3) 0.0624(11) Uani 1 1 d . . . . .
H48A H 0.556755 0.712016 -0.069187 0.094 Uiso 1 1 calc R U . . .
H48B H 0.563625 0.798475 -0.078665 0.094 Uiso 1 1 calc R U . . .
H48C H 0.513649 0.704592 -0.155204 0.094 Uiso 1 1 calc R U . . .
C30 C 0.5048(3) 0.8279(3) 0.3418(2) 0.0513(9) Uani 1 1 d . . . . .
C5 C 0.1103(3) 0.6555(3) 0.0093(3) 0.0517(9) Uani 1 1 d . . . . .
C1 C 0.2005(3) 0.7164(3) 0.1520(3) 0.0535(9) Uani 1 1 d . . . . .
H1 H 0.261034 0.737058 0.191424 0.064 Uiso 1 1 calc R U . . .
C43 C 0.0962(3) 0.6221(3) -0.0828(3) 0.0567(10) Uani 1 1 d . . . . .
H43 H 0.161237 0.619370 -0.093627 0.068 Uiso 1 1 calc R U . . .
C66 C -0.0922(3) 1.0284(3) 0.1272(3) 0.0671(12) Uani 1 1 d D . . . .
C40 C 0.2647(4) 1.0557(3) 0.1511(3) 0.0703(13) Uani 1 1 d . . . . .
H40A H 0.261864 1.058205 0.100176 0.105 Uiso 1 1 calc R U . . .
H40B H 0.327348 1.096272 0.190156 0.105 Uiso 1 1 calc R U . . .
H40C H 0.210287 1.071913 0.171750 0.105 Uiso 1 1 calc R U . . .
C38 C 0.5709(3) 0.9631(3) 0.0809(2) 0.0529(9) Uani 1 1 d . . . . .
H38A H 0.605278 0.919646 0.065229 0.079 Uiso 1 1 calc R U . . .
H38B H 0.614330 1.019367 0.090213 0.079 Uiso 1 1 calc R U . . .
H38C H 0.511598 0.944139 0.037840 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3498(4) 0.5269(3) 0.1715(2) 0.0568(10) Uani 1 1 d . . . . .
H15 H 0.313370 0.498834 0.196601 0.068 Uiso 1 1 calc R U . . .
C72 C 0.0874(3) 1.1421(2) 0.5277(2) 0.0473(8) Uani 1 1 d . . . . .
H72 H 0.075296 1.111235 0.557903 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3356(3) 0.5777(3) -0.1847(2) 0.0497(9) Uani 1 1 d . . . . .
H11 H 0.359374 0.594349 -0.221967 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7212(3) 0.9829(3) 0.3366(2) 0.0561(10) Uani 1 1 d . . . . .
H32 H 0.732755 0.945060 0.357991 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7704(3) 0.6937(3) 0.0656(3) 0.0525(9) Uani 1 1 d . . . . .
H21 H 0.811468 0.664725 0.038066 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4505(3) 0.9800(2) 0.1737(2) 0.0457(8) Uani 1 1 d . . . . .
C47 C 0.3671(4) 0.7792(3) -0.1210(3) 0.0693(13) Uani 1 1 d . . . . .
H47A H 0.352277 0.744813 -0.179387 0.104 Uiso 1 1 calc R U . . .
H47B H 0.409000 0.838664 -0.104307 0.104 Uiso 1 1 calc R U . . .
H47C H 0.305685 0.781034 -0.105469 0.104 Uiso 1 1 calc R U . . .
F3 F -0.0659(5) 0.9508(4) 0.1076(6) 0.099(3) Uani 0.610(12) 1 d D . P B 1
C49 C 0.4291(4) 0.8751(3) 0.3340(3) 0.0573(10) Uani 1 1 d . . . . .
H49 H 0.407994 0.861160 0.276226 0.069 Uiso 1 1 calc R U . . .
C42 C 0.1612(4) 0.9005(3) 0.0733(3) 0.0677(12) Uani 1 1 d . . . . .
H42A H 0.105960 0.919373 0.089758 0.102 Uiso 1 1 calc R U . . .
H42B H 0.151776 0.841304 0.066893 0.102 Uiso 1 1 calc R U . . .
H42C H 0.164483 0.900795 0.022184 0.102 Uiso 1 1 calc R U . . .
C33 C 0.7781(4) 1.0721(3) 0.3763(3) 0.0671(13) Uani 1 1 d . . . . .
H33 H 0.828471 1.094363 0.424412 0.081 Uiso 1 1 calc R U . . .
C51 C 0.3351(4) 0.8433(4) 0.3588(3) 0.0729(14) Uani 1 1 d . . . . .
H51A H 0.310252 0.779413 0.331664 0.109 Uiso 1 1 calc R U . . .
H51B H 0.284415 0.865980 0.343249 0.109 Uiso 1 1 calc R U . . .
H51C H 0.351612 0.864655 0.417152 0.109 Uiso 1 1 calc R U . . .
C28 C 0.5908(4) 0.7725(3) 0.4225(3) 0.0634(12) Uani 1 1 d . . . . .
H28 H 0.601838 0.765084 0.469456 0.076 Uiso 1 1 calc R U . . .
C55 C 0.1912(4) 1.5905(3) 0.3819(3) 0.0642(12) Uani 1 1 d . . . . .
C29 C 0.5220(4) 0.8131(3) 0.4107(3) 0.0649(12) Uani 1 1 d . . . . .
H29 H 0.485965 0.831201 0.449147 0.078 Uiso 1 1 calc R U . . .
C2 C 0.1142(4) 0.7199(3) 0.1775(3) 0.0636(11) Uani 1 1 d . . . . .
H2 H 0.115858 0.740682 0.232666 0.076 Uiso 1 1 calc R U . . .
C3 C 0.0250(4) 0.6915(4) 0.1186(3) 0.0705(13) Uani 1 1 d . . . . .
H3 H -0.034247 0.693272 0.133979 0.085 Uiso 1 1 calc R U . . .
C63 C 0.1803(4) 1.2372(3) 0.0947(3) 0.0602(11) Uani 1 1 d . . . . .
C44 C 0.0651(5) 0.6846(4) -0.1127(3) 0.0890(19) Uani 1 1 d . . . . .
H44A H 0.004293 0.692734 -0.098840 0.133 Uiso 1 1 calc R U . . .
H44B H 0.054128 0.659245 -0.171095 0.133 Uiso 1 1 calc R U . . .
H44C H 0.117260 0.741138 -0.086838 0.133 Uiso 1 1 calc R U . . .
C41 C 0.2516(4) 0.9572(4) 0.2144(3) 0.0702(13) Uani 1 1 d . . . . .
H41A H 0.307422 1.003249 0.258360 0.105 Uiso 1 1 calc R U . . .
H41B H 0.254274 0.900092 0.207993 0.105 Uiso 1 1 calc R U . . .
H41C H 0.190054 0.964743 0.226841 0.105 Uiso 1 1 calc R U . . .
C4 C 0.0243(4) 0.6606(4) 0.0369(3) 0.0667(12) Uani 1 1 d . . . . .
H4 H -0.036343 0.642280 -0.001597 0.080 Uiso 1 1 calc R U . . .
C50 C 0.4768(5) 0.9772(3) 0.3845(3) 0.0740(15) Uani 1 1 d . . . . .
H50A H 0.500340 0.992670 0.441350 0.111 Uiso 1 1 calc R U . . .
H50B H 0.427577 1.005248 0.378285 0.111 Uiso 1 1 calc R U . . .
H50C H 0.532155 0.997024 0.365328 0.111 Uiso 1 1 calc R U . . .
C45 C 0.0221(4) 0.5282(4) -0.1316(4) 0.0901(18) Uani 1 1 d . . . . .
H45A H 0.043874 0.489498 -0.113058 0.135 Uiso 1 1 calc R U . . .
H45B H 0.018764 0.507027 -0.188782 0.135 Uiso 1 1 calc R U . . .
H45C H -0.043085 0.528686 -0.123636 0.135 Uiso 1 1 calc R U . . .
B1 B 0.3511(4) 0.9398(3) 0.1045(3) 0.0489(10) Uani 1 1 d . . . . .
F2A F -0.1703(6) 1.0644(9) 0.1312(9) 0.141(7) Uani 0.390(12) 1 d D . P B 2
F1A F -0.1003(16) 0.9816(11) 0.1612(10) 0.182(11) Uani 0.390(12) 1 d D . P B 2
F3A F -0.1090(9) 0.9867(9) 0.0481(5) 0.088(4) Uani 0.390(12) 1 d D . P B 2
H1A H 0.351(3) 0.950(3) 0.050(3) 0.060(13) Uiso 1 1 d . . . . .
H1B H 0.305(3) 0.847(3) 0.067(3) 0.055(12) Uiso 1 1 d . . . . .
Rh1A Rh 0.3643(7) 0.8131(6) 0.1247(5) 0.060(3) Uani 0.0480(15) 1 d . U P A 2
H39 H 0.448(3) 1.006(3) 0.233(3) 0.051(11) Uiso 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'
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'
N N 0.0311 0.0180 '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
P2 Rh1 P1 100.59(3) . . ?
P2 Rh1 H1B 173.2(11) . . ?
P1 Rh1 H1B 79.5(13) . . ?
C37 Rh1 P2 79.72(9) . . ?
C37 Rh1 P1 164.67(10) . . ?
C37 Rh1 H1B 102.1(13) . . ?
C39 Rh1 P2 103.20(11) . . ?
C39 Rh1 P1 153.06(12) . . ?
C39 Rh1 C37 36.63(14) . . ?
C39 Rh1 H1B 75.4(12) . . ?
C25 P2 Rh1 126.20(13) . . ?
C25 P2 Rh1A 110.2(2) . . ?
C24 P2 Rh1 116.60(12) . . ?
C24 P2 C25 102.67(16) . . ?
C24 P2 Rh1A 123.69(19) . . ?
C31 P2 Rh1 105.77(13) . . ?
C31 P2 C25 100.18(16) . . ?
C31 P2 C24 101.70(18) . . ?
C31 P2 Rh1A 115.3(2) . . ?
C7 P1 Rh1 122.00(12) . . ?
C7 P1 Rh1A 135.6(3) . . ?
C13 P1 Rh1 116.13(12) . . ?
C13 P1 C7 98.03(15) . . ?
C13 P1 C6 103.27(17) . . ?
C13 P1 Rh1A 120.2(3) . . ?
C6 P1 Rh1 108.96(12) . . ?
C6 P1 C7 106.47(16) . . ?
C6 P1 Rh1A 87.1(3) . . ?
C19 O1 C18 118.9(3) . . ?
C40 N1 B1 107.1(4) . . ?
C42 N1 C40 108.2(4) . . ?
C42 N1 B1 109.9(3) . . ?
C41 N1 C40 109.0(4) . . ?
C41 N1 C42 108.4(4) . . ?
C41 N1 B1 114.0(3) . . ?
C76 C77 H77 118.8 . . ?
C78 C77 H77 118.8 . . ?
C78 C77 C76 122.4(3) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C54 C53 C52 121.6(4) . . ?
C53 C52 B2 121.5(3) . . ?
C59 C52 C53 116.4(3) . . ?
C59 C52 B2 121.1(3) . . ?
C75 C73 C74 118.4(3) . . ?
C72 C73 C75 120.7(3) . . ?
C72 C73 C74 120.8(3) . . ?
C77 C76 B2 120.1(3) . . ?
C83 C76 C77 115.5(3) . . ?
C83 C76 B2 123.8(3) . . ?
C67 C60 B2 122.7(3) . . ?
C61 C60 C67 115.9(3) . . ?
C61 C60 B2 120.8(3) . . ?
C77 C78 C79 118.8(3) . . ?
C77 C78 C80 120.5(3) . . ?
C80 C78 C79 120.5(4) . . ?
C76 C83 H83 118.7 . . ?
C81 C83 C76 122.5(3) . . ?
C81 C83 H83 118.7 . . ?
C83 C81 C82 119.2(3) . . ?
C80 C81 C83 120.8(3) . . ?
C80 C81 C82 120.0(4) . . ?
C26 C25 P2 118.0(3) . . ?
C26 C25 C30 119.8(3) . . ?
C30 C25 P2 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(4) . . ?
C27 C26 H26 119.2 . . ?
C8 C7 P1 115.4(3) . . ?
C8 C7 C12 119.5(3) . . ?
C12 C7 P1 125.1(3) . . ?
C18 C13 P1 113.3(3) . . ?
C14 C13 P1 128.7(3) . . ?
C14 C13 C18 118.0(3) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C70 C69 C68 122.2(3) . . ?
C67 C65 C64 120.0(4) . . ?
C67 C65 C66 120.2(4) . . ?
C64 C65 C66 119.8(4) . . ?
C69 C68 C75 115.7(3) . . ?
C69 C68 B2 125.4(3) . . ?
C75 C68 B2 118.5(3) . . ?
C19 C24 P2 120.6(3) . . ?
C23 C24 P2 122.0(3) . . ?
C23 C24 C19 117.5(3) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C60 C67 H67 118.7 . . ?
C65 C67 C60 122.6(3) . . ?
C65 C67 H67 118.7 . . ?
C57 C56 H56 120.6 . . ?
C57 C56 C54 118.8(3) . . ?
C54 C56 H56 120.6 . . ?
C73 C75 C68 122.6(3) . . ?
C73 C75 H75 118.7 . . ?
C68 C75 H75 118.7 . . ?
C65 C64 H64 120.7 . . ?
C62 C64 C65 118.6(3) . . ?
C62 C64 H64 120.7 . . ?
F13 C79 C78 113.4(4) . . ?
F14 C79 F13 106.7(4) . . ?
F14 C79 F15 108.2(4) . . ?
F14 C79 C78 113.5(3) . . ?
F15 C79 F13 103.9(4) . . ?
F15 C79 C78 110.6(3) . . ?
C69 C70 C71 121.4(3) . . ?
C69 C70 C72 120.7(3) . . ?
C72 C70 C71 117.8(3) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 C60 121.6(4) . . ?
C62 C61 H61 119.2 . . ?
C76 B2 C52 112.8(3) . . ?
C76 B2 C68 102.7(3) . . ?
C60 B2 C52 101.5(3) . . ?
C60 B2 C76 112.5(3) . . ?
C60 B2 C68 111.9(3) . . ?
C68 B2 C52 115.9(3) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.3(4) . . ?
O1 C18 C13 114.7(3) . . ?
C17 C18 O1 122.7(3) . . ?
C17 C18 C13 122.4(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C56 C57 C58 120.0(3) . . ?
C56 C57 C59 120.6(4) . . ?
C59 C57 C58 119.2(4) . . ?
F12 C58 C57 112.6(3) . . ?
F10 C58 F12 105.2(4) . . ?
F10 C58 C57 113.5(4) . . ?
F11 C58 F12 104.6(4) . . ?
F11 C58 F10 107.4(4) . . ?
F11 C58 C57 112.7(3) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(4) . . ?
C28 C27 H27 120.7 . . ?
C12 C46 H46 107.6 . . ?
C12 C46 C48 111.5(3) . . ?
C12 C46 C47 111.2(3) . . ?
C48 C46 H46 107.6 . . ?
C48 C46 C47 111.1(4) . . ?
C47 C46 H46 107.6 . . ?
F23 C74 C73 113.2(4) . . ?
F22 C74 F23 108.9(4) . . ?
F22 C74 C73 112.5(4) . . ?
F24 C74 F23 105.7(4) . . ?
F24 C74 F22 104.5(4) . . ?
F24 C74 C73 111.5(4) . . ?
C53 C54 C55 120.2(4) . . ?
C56 C54 C53 120.9(4) . . ?
C56 C54 C55 118.9(3) . . ?
C78 C80 H80 120.9 . . ?
C81 C80 C78 118.2(4) . . ?
C81 C80 H80 120.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C36 C31 P2 114.1(3) . . ?
C36 C31 C32 120.6(4) . . ?
C32 C31 P2 125.3(3) . . ?
C36 C37 Rh1 115.4(2) . . ?
C36 C37 C38 115.3(3) . . ?
C38 C37 Rh1 105.8(2) . . ?
C39 C37 Rh1 67.3(2) . . ?
C39 C37 C36 116.2(3) . . ?
C39 C37 C38 125.1(3) . . ?
O1 C19 C24 120.2(3) . . ?
O1 C19 C20 118.1(3) . . ?
C20 C19 C24 121.5(4) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C52 C59 C57 121.7(3) . . ?
C52 C59 H59 119.2 . . ?
C57 C59 H59 119.2 . . ?
F17 C82 C81 112.1(4) . . ?
F18 C82 F17 104.4(4) . . ?
F18 C82 C81 111.2(4) . . ?
F16 C82 F17 105.9(4) . . ?
F16 C82 F18 108.9(4) . . ?
F16 C82 C81 113.8(4) . . ?
P1 C6 Rh1A 46.82(19) . . ?
C5 C6 P1 130.9(3) . . ?
C5 C6 Rh1A 133.8(3) . . ?
C1 C6 P1 109.8(3) . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 Rh1A 83.7(3) . . ?
C35 C34 H34 119.5 . . ?
C35 C34 C33 120.9(4) . . ?
C33 C34 H34 119.5 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C64 C62 C61 121.2(3) . . ?
C64 C62 C63 118.9(4) . . ?
C61 C62 C63 120.0(4) . . ?
C7 C12 C46 124.7(3) . . ?
C11 C12 C7 117.5(3) . . ?
C11 C12 C46 117.7(3) . . ?
F19 C71 F21 106.0(3) . . ?
F19 C71 C70 112.9(3) . . ?
F21 C71 C70 112.4(3) . . ?
F20 C71 F19 106.8(3) . . ?
F20 C71 F21 105.7(4) . . ?
F20 C71 C70 112.5(3) . . ?
C35 C36 C37 121.5(3) . . ?
C31 C36 C35 118.8(4) . . ?
C31 C36 C37 119.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.7 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C25 C30 C49 124.0(3) . . ?
C25 C30 C29 117.7(4) . . ?
C29 C30 C49 118.4(4) . . ?
C6 C5 C43 126.9(4) . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C43 116.1(4) . . ?
C6 C1 H1 118.7 . . ?
C2 C1 C6 122.7(4) . . ?
C2 C1 H1 118.7 . . ?
C5 C43 H43 107.3 . . ?
C5 C43 C44 112.8(4) . . ?
C44 C43 H43 107.3 . . ?
C45 C43 C5 111.2(4) . . ?
C45 C43 H43 107.3 . . ?
C45 C43 C44 110.7(5) . . ?
F1 C66 C65 116.9(4) . . ?
F1 C66 F3 99.4(5) . . ?
F2 C66 C65 118.4(6) . . ?
F2 C66 F1 108.0(7) . . ?
F2 C66 F3 100.9(6) . . ?
F3 C66 C65 110.4(4) . . ?
F2A C66 C65 103.6(6) . . ?
F1A C66 C65 116.3(8) . . ?
F1A C66 F2A 109.5(12) . . ?
F1A C66 F3A 115.5(11) . . ?
F3A C66 C65 111.0(7) . . ?
F3A C66 F2A 98.8(8) . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C73 C72 C70 118.1(3) . . ?
C73 C72 H72 120.9 . . ?
C70 C72 H72 120.9 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
Rh1 C39 H39 111(2) . . ?
C37 C39 Rh1 76.1(2) . . ?
C37 C39 B1 123.2(3) . . ?
C37 C39 Rh1A 96.3(3) . . ?
C37 C39 H39 118(2) . . ?
B1 C39 Rh1 78.5(2) . . ?
B1 C39 Rh1A 66.7(3) . . ?
B1 C39 H39 119(2) . . ?
Rh1A C39 H39 101(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C30 C49 H49 107.6 . . ?
C30 C49 C51 112.4(4) . . ?
C30 C49 C50 111.2(4) . . ?
C51 C49 H49 107.6 . . ?
C51 C49 C50 110.1(4) . . ?
C50 C49 H49 107.6 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(4) . . ?
C29 C28 H28 119.6 . . ?
F8 C55 C54 113.9(4) . . ?
F8 C55 F9 101.6(4) . . ?
F7 C55 F8 110.3(5) . . ?
F7 C55 C54 114.7(4) . . ?
F7 C55 F9 103.3(5) . . ?
F9 C55 C54 111.8(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.5(4) . . ?
C28 C29 H29 119.2 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
F4 C63 F6 102.9(4) . . ?
F4 C63 C62 112.4(3) . . ?
F6 C63 C62 111.1(4) . . ?
F5 C63 F4 108.5(5) . . ?
F5 C63 F6 107.5(4) . . ?
F5 C63 C62 113.7(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C5 C4 H4 118.4 . . ?
C3 C4 C5 123.2(5) . . ?
C3 C4 H4 118.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 B1 H1A 109(2) . . ?
N1 B1 H1B 94.2(17) . . ?
N1 B1 Rh1A 105.4(3) . . ?
C39 B1 N1 113.8(3) . . ?
C39 B1 H1A 119(2) . . ?
C39 B1 H1B 117.3(18) . . ?
C39 B1 Rh1A 77.2(3) . . ?
H1A B1 H1B 100(3) . . ?
Rh1A B1 H1A 129(2) . . ?
Rh1A B1 H1B 40.7(18) . . ?
P2 Rh1A H1B 140.9(16) . . ?
P1 Rh1A P2 94.9(3) . . ?
P1 Rh1A C6 46.1(2) . . ?
P1 Rh1A C39 158.0(4) . . ?
P1 Rh1A B1 136.9(4) . . ?
P1 Rh1A H1B 104.5(16) . . ?
C6 Rh1A P2 131.4(3) . . ?
C6 Rh1A C39 148.1(4) . . ?
C6 Rh1A H1B 84.5(16) . . ?
C39 Rh1A P2 79.2(3) . . ?
C39 Rh1A H1B 70.0(16) . . ?
B1 Rh1A P2 113.4(3) . . ?
B1 Rh1A C6 115.2(4) . . ?
B1 Rh1A C39 36.09(18) . . ?
B1 Rh1A H1B 34.2(15) . . ?
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 P2 2.2694(9) . ?
Rh1 P1 2.3362(9) . ?
Rh1 C37 2.265(4) . ?
Rh1 C39 2.153(3) . ?
Rh1 H1B 1.99(4) . ?
P2 C25 1.851(3) . ?
P2 C24 1.839(4) . ?
P2 C31 1.833(4) . ?
P2 Rh1A 2.853(9) . ?
P1 C7 1.849(3) . ?
P1 C13 1.844(4) . ?
P1 C6 1.847(4) . ?
P1 Rh1A 1.870(8) . ?
F19 C71 1.333(5) . ?
O1 C18 1.388(4) . ?
O1 C19 1.381(4) . ?
F13 C79 1.339(5) . ?
F14 C79 1.329(5) . ?
F17 C82 1.338(6) . ?
F21 C71 1.336(5) . ?
F20 C71 1.327(5) . ?
F12 C58 1.327(5) . ?
F10 C58 1.322(5) . ?
F4 C63 1.315(5) . ?
F23 C74 1.312(5) . ?
F15 C79 1.335(5) . ?
F18 C82 1.330(6) . ?
F6 C63 1.349(6) . ?
F16 C82 1.309(5) . ?
F22 C74 1.312(6) . ?
N1 C40 1.507(5) . ?
N1 C42 1.489(6) . ?
N1 C41 1.483(6) . ?
N1 B1 1.616(6) . ?
C77 H77 0.9300 . ?
C77 C76 1.397(5) . ?
C77 C78 1.381(5) . ?
C53 H53 0.9300 . ?
C53 C52 1.403(5) . ?
C53 C54 1.387(5) . ?
C52 B2 1.639(5) . ?
C52 C59 1.396(5) . ?
F24 C74 1.309(6) . ?
C73 C75 1.389(5) . ?
C73 C74 1.505(5) . ?
C73 C72 1.381(5) . ?
F11 C58 1.302(5) . ?
C76 C83 1.397(5) . ?
C76 B2 1.636(5) . ?
C60 C67 1.405(5) . ?
C60 C61 1.401(5) . ?
C60 B2 1.635(5) . ?
C78 C79 1.497(5) . ?
C78 C80 1.390(5) . ?
C83 H83 0.9300 . ?
C83 C81 1.381(5) . ?
C81 C80 1.378(5) . ?
C81 C82 1.511(5) . ?
F8 C55 1.274(5) . ?
C25 C26 1.389(5) . ?
C25 C30 1.399(5) . ?
F5 C63 1.282(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(5) . ?
C7 C8 1.393(5) . ?
C7 C12 1.405(5) . ?
C13 C18 1.389(5) . ?
C13 C14 1.387(5) . ?
C69 H69 0.9300 . ?
C69 C68 1.399(5) . ?
C69 C70 1.393(5) . ?
F7 C55 1.272(6) . ?
C65 C67 1.386(5) . ?
C65 C64 1.389(5) . ?
C65 C66 1.464(5) . ?
C68 C75 1.402(5) . ?
C68 B2 1.637(5) . ?
C24 C19 1.394(5) . ?
C24 C23 1.392(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.380(5) . ?
C9 C10 1.382(6) . ?
C67 H67 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.377(6) . ?
C56 C54 1.378(6) . ?
C75 H75 0.9300 . ?
C64 H64 0.9300 . ?
C64 C62 1.382(6) . ?
F1 C66 1.299(7) . ?
C70 C71 1.496(5) . ?
C70 C72 1.394(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.389(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(5) . ?
C17 C16 1.381(6) . ?
C8 H8 0.9300 . ?
C57 C58 1.496(5) . ?
C57 C59 1.396(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(6) . ?
C46 H46 0.9800 . ?
C46 C12 1.517(5) . ?
C46 C48 1.526(6) . ?
C46 C47 1.530(6) . ?
C54 C55 1.509(6) . ?
C80 H80 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.384(5) . ?
C20 C21 1.377(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.376(6) . ?
C35 C36 1.396(5) . ?
C31 C36 1.396(5) . ?
C31 C32 1.403(5) . ?
C37 C36 1.488(5) . ?
C37 C38 1.511(5) . ?
C37 C39 1.392(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.401(6) . ?
C22 C21 1.378(6) . ?
C59 H59 0.9300 . ?
F9 C55 1.329(6) . ?
C6 C5 1.408(5) . ?
C6 C1 1.406(5) . ?
C6 Rh1A 2.561(10) . ?
C34 H34 0.9300 . ?
C34 C33 1.384(6) . ?
F2 C66 1.293(7) . ?
C23 H23 0.9300 . ?
C62 C63 1.507(5) . ?
C12 C11 1.405(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.369(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C30 C49 1.521(6) . ?
C30 C29 1.405(5) . ?
C5 C43 1.527(6) . ?
C5 C4 1.399(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(6) . ?
C43 H43 0.9800 . ?
C43 C44 1.528(7) . ?
C43 C45 1.522(7) . ?
C66 F3 1.400(7) . ?
C66 F2A 1.390(10) . ?
C66 F1A 1.215(10) . ?
C66 F3A 1.299(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C15 H15 0.9300 . ?
C72 H72 0.9300 . ?
C11 H11 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.384(6) . ?
C21 H21 0.9300 . ?
C39 B1 1.555(6) . ?
C39 Rh1A 2.575(9) . ?
C39 H39 1.02(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 H49 0.9800 . ?
C49 C51 1.533(7) . ?
C49 C50 1.544(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C33 H33 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.372(7) . ?
C29 H29 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.384(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C4 H4 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
B1 H1A 1.11(4) . ?
B1 H1B 1.41(4) . ?
B1 Rh1A 2.425(9) . ?
Rh1A H1B 1.64(4) . ?
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 P2 C25 C26 147.3(2) . . . . ?
Rh1 P2 C25 C30 -42.7(4) . . . . ?
Rh1 P2 C24 C19 -54.0(3) . . . . ?
Rh1 P2 C24 C23 125.4(3) . . . . ?
Rh1 P2 C31 C36 -18.8(3) . . . . ?
Rh1 P2 C31 C32 160.0(4) . . . . ?
Rh1 P1 C7 C8 173.4(2) . . . . ?
Rh1 P1 C7 C12 -7.2(3) . . . . ?
Rh1 P1 C13 C18 -64.8(3) . . . . ?
Rh1 P1 C13 C14 116.1(3) . . . . ?
Rh1 P1 C6 C5 112.6(4) . . . . ?
Rh1 P1 C6 C1 -63.7(3) . . . . ?
Rh1 C37 C36 C35 -162.9(3) . . . . ?
Rh1 C37 C36 C31 14.1(5) . . . . ?
Rh1 C37 C39 B1 -65.9(3) . . . . ?
Rh1 C39 B1 N1 118.7(3) . . . . ?
P2 C25 C26 C27 169.1(3) . . . . ?
P2 C25 C30 C49 10.0(6) . . . . ?
P2 C25 C30 C29 -168.2(3) . . . . ?
P2 C24 C19 O1 5.5(4) . . . . ?
P2 C24 C19 C20 179.7(3) . . . . ?
P2 C24 C23 C22 179.7(3) . . . . ?
P2 C31 C36 C35 -179.1(3) . . . . ?
P2 C31 C36 C37 3.8(5) . . . . ?
P2 C31 C32 C33 -179.5(4) . . . . ?
P1 C7 C8 C9 176.3(3) . . . . ?
P1 C7 C12 C46 4.6(5) . . . . ?
P1 C7 C12 C11 -175.7(3) . . . . ?
P1 C13 C18 O1 -4.0(4) . . . . ?
P1 C13 C18 C17 -179.6(3) . . . . ?
P1 C13 C14 C15 -179.8(3) . . . . ?
P1 C6 C5 C43 0.6(7) . . . . ?
P1 C6 C5 C4 -178.1(3) . . . . ?
P1 C6 C1 C2 179.7(4) . . . . ?
C77 C76 C83 C81 -1.0(5) . . . . ?
C77 C76 B2 C52 49.2(4) . . . . ?
C77 C76 B2 C60 163.3(3) . . . . ?
C77 C76 B2 C68 -76.2(4) . . . . ?
C77 C78 C79 F13 -37.9(5) . . . . ?
C77 C78 C79 F14 -159.8(4) . . . . ?
C77 C78 C79 F15 78.3(5) . . . . ?
C77 C78 C80 C81 -0.6(5) . . . . ?
C53 C52 B2 C76 29.6(4) . . . . ?
C53 C52 B2 C60 -90.9(4) . . . . ?
C53 C52 B2 C68 147.5(3) . . . . ?
C53 C52 C59 C57 0.8(5) . . . . ?
C53 C54 C55 F8 122.0(5) . . . . ?
C53 C54 C55 F7 -6.4(7) . . . . ?
C53 C54 C55 F9 -123.6(5) . . . . ?
C52 C53 C54 C56 0.4(6) . . . . ?
C52 C53 C54 C55 -177.8(4) . . . . ?
C76 C77 C78 C79 -175.2(3) . . . . ?
C76 C77 C78 C80 0.3(5) . . . . ?
C76 C83 C81 C80 0.8(6) . . . . ?
C76 C83 C81 C82 178.0(4) . . . . ?
C60 C61 C62 C64 -0.8(5) . . . . ?
C60 C61 C62 C63 179.3(3) . . . . ?
C78 C77 C76 C83 0.5(5) . . . . ?
C78 C77 C76 B2 172.4(3) . . . . ?
C83 C76 B2 C52 -139.6(3) . . . . ?
C83 C76 B2 C60 -25.5(4) . . . . ?
C83 C76 B2 C68 95.0(4) . . . . ?
C83 C81 C80 C78 0.1(6) . . . . ?
C83 C81 C82 F17 47.1(5) . . . . ?
C83 C81 C82 F18 -69.4(5) . . . . ?
C83 C81 C82 F16 167.2(4) . . . . ?
C25 P2 C24 C19 88.2(3) . . . . ?
C25 P2 C24 C23 -92.4(3) . . . . ?
C25 P2 C31 C36 -151.2(3) . . . . ?
C25 P2 C31 C32 27.6(4) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C25 C30 C49 C51 140.5(4) . . . . ?
C25 C30 C49 C50 -95.6(5) . . . . ?
C25 C30 C29 C28 -0.3(7) . . . . ?
C26 C25 C30 C49 179.9(4) . . . . ?
C26 C25 C30 C29 1.7(6) . . . . ?
C26 C27 C28 C29 2.4(7) . . . . ?
C7 P1 C13 C18 66.9(3) . . . . ?
C7 P1 C13 C14 -112.2(3) . . . . ?
C7 P1 C6 C5 -20.7(4) . . . . ?
C7 P1 C6 C1 163.0(3) . . . . ?
C7 P1 C6 Rh1A -137.0(3) . . . . ?
C7 P1 Rh1A P2 -102.3(3) . . . . ?
C7 P1 Rh1A C6 110.7(3) . . . . ?
C7 P1 Rh1A C39 -29.1(14) . . . . ?
C7 P1 Rh1A B1 30.2(8) . . . . ?
C7 C12 C11 C10 -1.5(6) . . . . ?
C13 P1 C7 C8 45.6(3) . . . . ?
C13 P1 C7 C12 -135.0(3) . . . . ?
C13 P1 C6 C5 -123.3(4) . . . . ?
C13 P1 C6 C1 60.3(3) . . . . ?
C13 P1 C6 Rh1A 120.4(3) . . . . ?
C13 P1 Rh1A P2 43.3(3) . . . . ?
C13 P1 Rh1A C6 -103.7(2) . . . . ?
C13 P1 Rh1A C39 116.5(11) . . . . ?
C13 P1 Rh1A B1 175.8(5) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C69 C68 C75 C73 -0.7(6) . . . . ?
C69 C68 B2 C52 -24.6(5) . . . . ?
C69 C68 B2 C76 98.8(4) . . . . ?
C69 C68 B2 C60 -140.4(3) . . . . ?
C69 C70 C71 F19 -21.7(6) . . . . ?
C69 C70 C71 F21 -141.6(4) . . . . ?
C69 C70 C71 F20 99.2(4) . . . . ?
C69 C70 C72 C73 0.2(6) . . . . ?
C65 C64 C62 C61 1.0(5) . . . . ?
C65 C64 C62 C63 -179.1(4) . . . . ?
C68 C69 C70 C71 -179.9(4) . . . . ?
C68 C69 C70 C72 -0.5(6) . . . . ?
C24 P2 C25 C26 10.1(3) . . . . ?
C24 P2 C25 C30 -179.9(3) . . . . ?
C24 P2 C31 C36 103.5(3) . . . . ?
C24 P2 C31 C32 -77.8(4) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C67 C60 C61 C62 0.4(5) . . . . ?
C67 C60 B2 C52 -97.5(4) . . . . ?
C67 C60 B2 C76 141.7(3) . . . . ?
C67 C60 B2 C68 26.8(4) . . . . ?
C67 C65 C64 C62 -0.9(5) . . . . ?
C67 C65 C66 F1 20.1(8) . . . . ?
C67 C65 C66 F2 151.9(8) . . . . ?
C67 C65 C66 F3 -92.5(6) . . . . ?
C67 C65 C66 F2A 84.3(9) . . . . ?
C67 C65 C66 F1A -35.9(16) . . . . ?
C67 C65 C66 F3A -170.6(8) . . . . ?
C56 C57 C58 F12 -143.8(4) . . . . ?
C56 C57 C58 F10 -24.3(5) . . . . ?
C56 C57 C58 F11 98.1(5) . . . . ?
C56 C57 C59 C52 0.3(5) . . . . ?
C56 C54 C55 F8 -56.3(6) . . . . ?
C56 C54 C55 F7 175.3(5) . . . . ?
C56 C54 C55 F9 58.1(6) . . . . ?
C75 C73 C74 F23 168.9(4) . . . . ?
C75 C73 C74 F22 44.9(6) . . . . ?
C75 C73 C74 F24 -72.1(6) . . . . ?
C75 C73 C72 C70 -0.2(6) . . . . ?
C75 C68 B2 C52 163.7(3) . . . . ?
C75 C68 B2 C76 -72.9(4) . . . . ?
C75 C68 B2 C60 47.9(4) . . . . ?
C64 C65 C67 C60 0.6(6) . . . . ?
C64 C65 C66 F1 -161.2(6) . . . . ?
C64 C65 C66 F2 -29.3(10) . . . . ?
C64 C65 C66 F3 86.3(6) . . . . ?
C64 C65 C66 F2A -97.0(9) . . . . ?
C64 C65 C66 F1A 142.9(15) . . . . ?
C64 C65 C66 F3A 8.2(9) . . . . ?
C64 C62 C63 F4 -82.7(5) . . . . ?
C64 C62 C63 F6 32.1(5) . . . . ?
C64 C62 C63 F5 153.5(5) . . . . ?
C79 C78 C80 C81 174.8(4) . . . . ?
C70 C69 C68 C75 0.7(5) . . . . ?
C70 C69 C68 B2 -171.2(4) . . . . ?
C61 C60 C67 C65 -0.4(5) . . . . ?
C61 C60 B2 C52 73.4(4) . . . . ?
C61 C60 B2 C76 -47.4(4) . . . . ?
C61 C60 B2 C68 -162.4(3) . . . . ?
C61 C62 C63 F4 97.2(5) . . . . ?
C61 C62 C63 F6 -148.0(4) . . . . ?
C61 C62 C63 F5 -26.6(6) . . . . ?
B2 C52 C59 C57 -167.9(3) . . . . ?
B2 C76 C83 C81 -172.6(3) . . . . ?
B2 C60 C67 C65 170.9(3) . . . . ?
B2 C60 C61 C62 -171.0(3) . . . . ?
B2 C68 C75 C73 171.8(4) . . . . ?
C17 C16 C15 C14 0.7(6) . . . . ?
C18 O1 C19 C24 -81.1(4) . . . . ?
C18 O1 C19 C20 104.6(4) . . . . ?
C18 C13 C14 C15 1.2(5) . . . . ?
C18 C17 C16 C15 0.1(6) . . . . ?
C8 C7 C12 C46 -176.0(3) . . . . ?
C8 C7 C12 C11 3.7(5) . . . . ?
C8 C9 C10 C11 1.9(6) . . . . ?
C57 C56 C54 C53 0.7(6) . . . . ?
C57 C56 C54 C55 179.0(4) . . . . ?
C58 C57 C59 C52 175.7(3) . . . . ?
C27 C28 C29 C30 -1.7(8) . . . . ?
C46 C12 C11 C10 178.2(4) . . . . ?
C74 C73 C75 C68 -179.7(4) . . . . ?
C74 C73 C72 C70 180.0(4) . . . . ?
C54 C53 C52 B2 167.5(3) . . . . ?
C54 C53 C52 C59 -1.1(5) . . . . ?
C54 C56 C57 C58 -176.4(3) . . . . ?
C54 C56 C57 C59 -1.0(5) . . . . ?
C80 C78 C79 F13 146.6(4) . . . . ?
C80 C78 C79 F14 24.7(5) . . . . ?
C80 C78 C79 F15 -97.1(5) . . . . ?
C80 C81 C82 F17 -135.7(4) . . . . ?
C80 C81 C82 F18 107.9(5) . . . . ?
C80 C81 C82 F16 -15.5(6) . . . . ?
C35 C34 C33 C32 -1.3(8) . . . . ?
C31 P2 C25 C26 -94.5(3) . . . . ?
C31 P2 C25 C30 75.6(4) . . . . ?
C31 P2 C24 C19 -168.4(3) . . . . ?
C31 P2 C24 C23 11.0(3) . . . . ?
C31 C32 C33 C34 0.4(8) . . . . ?
C37 C39 B1 N1 -176.6(3) . . . . ?
C37 C39 B1 Rh1A 82.0(4) . . . . ?
C19 O1 C18 C13 141.2(3) . . . . ?
C19 O1 C18 C17 -43.2(4) . . . . ?
C19 C24 C23 C22 -0.9(5) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C14 C13 C18 O1 175.2(3) . . . . ?
C14 C13 C18 C17 -0.4(5) . . . . ?
C10 C9 C8 C7 0.3(6) . . . . ?
C59 C52 B2 C76 -162.3(3) . . . . ?
C59 C52 B2 C60 77.1(4) . . . . ?
C59 C52 B2 C68 -44.4(5) . . . . ?
C59 C57 C58 F12 40.7(5) . . . . ?
C59 C57 C58 F10 160.2(4) . . . . ?
C59 C57 C58 F11 -77.4(5) . . . . ?
C82 C81 C80 C78 -177.1(4) . . . . ?
C6 P1 C7 C8 -60.9(3) . . . . ?
C6 P1 C7 C12 118.6(3) . . . . ?
C6 P1 C13 C18 176.0(3) . . . . ?
C6 P1 C13 C14 -3.1(4) . . . . ?
C6 P1 Rh1A P2 147.0(2) . . . . ?
C6 P1 Rh1A C39 -139.8(12) . . . . ?
C6 P1 Rh1A B1 -80.5(6) . . . . ?
C6 C5 C43 C44 -114.1(5) . . . . ?
C6 C5 C43 C45 120.8(5) . . . . ?
C6 C5 C4 C3 0.5(7) . . . . ?
C6 C1 C2 C3 -1.9(7) . . . . ?
C34 C35 C36 C31 -2.9(7) . . . . ?
C34 C35 C36 C37 174.1(4) . . . . ?
C23 C24 C19 O1 -173.9(3) . . . . ?
C23 C24 C19 C20 0.3(5) . . . . ?
C23 C22 C21 C20 0.6(6) . . . . ?
C12 C7 C8 C9 -3.2(5) . . . . ?
C71 C70 C72 C73 179.6(4) . . . . ?
C36 C35 C34 C33 2.6(8) . . . . ?
C36 C31 C32 C33 -0.8(7) . . . . ?
C36 C37 C39 Rh1 -108.2(3) . . . . ?
C36 C37 C39 B1 -174.1(3) . . . . ?
C36 C37 C39 Rh1A -107.9(3) . . . . ?
C16 C17 C18 O1 -175.5(3) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
C48 C46 C12 C7 121.7(4) . . . . ?
C48 C46 C12 C11 -57.9(5) . . . . ?
C30 C25 C26 C27 -1.1(6) . . . . ?
C5 C6 C1 C2 2.9(6) . . . . ?
C1 C6 C5 C43 176.6(4) . . . . ?
C1 C6 C5 C4 -2.1(6) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C43 C5 C4 C3 -178.4(5) . . . . ?
C66 C65 C67 C60 179.4(4) . . . . ?
C66 C65 C64 C62 -179.7(4) . . . . ?
C40 N1 B1 C39 79.9(4) . . . . ?
C40 N1 B1 Rh1A 162.5(4) . . . . ?
C38 C37 C36 C35 73.3(5) . . . . ?
C38 C37 C36 C31 -109.7(4) . . . . ?
C38 C37 C39 Rh1 93.8(3) . . . . ?
C38 C37 C39 B1 27.9(6) . . . . ?
C38 C37 C39 Rh1A 94.1(4) . . . . ?
C72 C73 C75 C68 0.5(6) . . . . ?
C72 C73 C74 F23 -11.3(7) . . . . ?
C72 C73 C74 F22 -135.3(5) . . . . ?
C72 C73 C74 F24 107.7(5) . . . . ?
C72 C70 C71 F19 158.9(4) . . . . ?
C72 C70 C71 F21 39.0(5) . . . . ?
C72 C70 C71 F20 -80.2(5) . . . . ?
C32 C31 C36 C35 2.0(6) . . . . ?
C32 C31 C36 C37 -175.0(4) . . . . ?
C21 C20 C19 O1 175.0(3) . . . . ?
C21 C20 C19 C24 0.7(5) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C39 C37 C36 C35 -86.9(5) . . . . ?
C39 C37 C36 C31 90.1(4) . . . . ?
C47 C46 C12 C7 -113.6(4) . . . . ?
C47 C46 C12 C11 66.7(5) . . . . ?
C49 C30 C29 C28 -178.6(5) . . . . ?
C42 N1 B1 C39 -162.8(4) . . . . ?
C42 N1 B1 Rh1A -80.2(4) . . . . ?
C29 C30 C49 C51 -41.4(6) . . . . ?
C29 C30 C49 C50 82.6(5) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C41 N1 B1 C39 -40.9(5) . . . . ?
C41 N1 B1 Rh1A 41.7(5) . . . . ?
C4 C5 C43 C44 64.6(6) . . . . ?
C4 C5 C43 C45 -60.5(5) . . . . ?
Rh1A P2 C25 C26 143.6(3) . . . . ?
Rh1A P2 C25 C30 -46.3(4) . . . . ?
Rh1A P2 C24 C19 -36.9(4) . . . . ?
Rh1A P2 C24 C23 142.5(3) . . . . ?
Rh1A P2 C31 C36 -32.9(4) . . . . ?
Rh1A P2 C31 C32 145.8(4) . . . . ?
Rh1A P1 C7 C8 -164.0(4) . . . . ?
Rh1A P1 C7 C12 15.5(5) . . . . ?
Rh1A P1 C13 C18 -89.5(4) . . . . ?
Rh1A P1 C13 C14 91.4(4) . . . . ?
Rh1A P1 C6 C5 116.3(5) . . . . ?
Rh1A P1 C6 C1 -60.0(4) . . . . ?
Rh1A C6 C5 C43 65.5(6) . . . . ?
Rh1A C6 C5 C4 -113.2(5) . . . . ?
Rh1A C6 C1 C2 140.2(5) . . . . ?
Rh1A C39 B1 N1 101.4(4) . . . . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
