#------------------------------------------------------------------------------
#$Date: 2021-05-26 04:14:08 +0300 (Wed, 26 May 2021) $
#$Revision: 265490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/28/1562855.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_1562855
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         'C49 H52 O2 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C81 H64 B F24 O2 P2 Rh'
_chemical_formula_weight         1700.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-21
_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                90
_cell_angle_beta                 110.1080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5769(2)
_cell_length_b                   16.50650(10)
_cell_length_c                   24.0640(2)
_cell_measurement_reflns_used    33538
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      76.0930
_cell_measurement_theta_min      3.4860
_cell_volume                     7675.20(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  -6.00   1.00    8.01    --  -42.66  38.00-120.00   35
  2  ω   -128.00 -34.00   1.00    8.01    --  -42.66 178.00   0.00   94
  3  ω   -113.00 -21.00   1.00    8.01    --  -42.66 -38.00 -90.00   92
  4  ω     58.00 139.00   1.00   32.04    --  111.00 -61.00 -60.00   81
  5  ω    141.00 167.00   1.00   32.04    --  111.00  30.00-180.00   26
  6  ω     57.00  88.00   1.00   32.04    --  111.00 -30.00   0.00   31
  7  ω     95.00 130.00   1.00   32.04    --  111.00  30.00-180.00   35
  8  ω     65.00 107.00   1.00   32.04    --  111.00 -95.00 -90.00   42
  9  ω     88.00 177.00   1.00   32.04    --  111.00  45.00  30.00   89
 10  ω     38.00  64.00   1.00   32.04    --  111.00 -30.00 -90.00   26
 11  ω     89.00 176.00   1.00   32.04    --  111.00  30.00 150.00   87
 12  ω    140.00 173.00   1.00   32.04    --  111.00 125.00 150.00   33
 13  ω     32.00  62.00   1.00   32.04    --  111.00 -95.00 -90.00   30
 14  ω     39.00  95.00   1.00   32.04    --  111.00-125.00 -30.00   56
 15  ω    115.00 140.00   1.00   32.04    --  111.00  89.00  47.00   25
 16  ω     41.00  71.00   1.00   32.04    --  111.00-125.00  30.00   30
 17  ω     91.00 117.00   1.00   32.04    --  111.00-125.00  30.00   26
 18  ω    125.00 162.00   1.00   32.04    --  111.00 125.00-150.00   37
 19  ω     48.00  90.00   1.00   32.04    --  111.00 -45.00  90.00   42
 20  ω    132.00 165.00   1.00   32.04    --  111.00 125.00   0.00   33
 21  ω   -107.00 -21.00   1.00    8.01    --  -42.66 -38.00   0.00   86
 22  ω    -19.00  16.00   1.00    8.01    --  -42.66  38.00-180.00   35
 23  ω     64.00 124.00   1.00    8.01    --   42.66 178.00   0.00   60
 24  ω     17.00  43.00   1.00    8.01    --   42.66  77.00  30.00   26
 25  ω     91.00 116.00   1.00    8.01    --   42.66  77.00  30.00   25
 26  ω     42.00 118.00   1.00   32.04    --  111.00-125.00-120.00   76
 27  ω     93.00 118.00   1.00   32.04    --  111.00-125.00 -30.00   25
 28  ω     73.00 118.00   1.00   32.04    --  111.00-125.00-180.00   45
 29  ω    125.00 171.00   1.00   32.04    --  111.00  45.00-150.00   46
 30  ω     45.00  73.00   1.00   32.04    --  111.00 -45.00  60.00   28
 31  ω     71.00 116.00   1.00   32.04    --  111.00-125.00 120.00   45
 32  ω     52.00  91.00   1.00   32.04    --  111.00 -30.00 120.00   39
 33  ω     68.00  98.00   1.00   32.04    --  111.00 -45.00-120.00   30
 34  ω     47.00  73.00   1.00   32.04    --  111.00-125.00  90.00   26
 35  ω     45.00  71.00   1.00   32.04    --  111.00-125.00 -60.00   26
 36  ω     87.00 113.00   1.00   32.04    --  111.00-125.00  90.00   26
 37  ω    107.00 136.00   1.00   32.04    --  111.00 -61.00  60.00   29
 38  ω     40.00  66.00   1.00   32.04    --  111.00 -77.00 -90.00   26
 39  ω     76.00 102.00   1.00   32.04    --  111.00 -77.00 -90.00   26
 40  ω     85.00 111.00   1.00   32.04    --  111.00  15.00   0.00   26
 41  ω    130.00 156.00   1.00   32.04    --  111.00  15.00   0.00   26
 42  ω     42.00 112.00   1.00   32.04    --  111.00-125.00 -90.00   70
 43  ω    120.00 174.00   1.00   32.04    --  111.00  45.00  90.00   54
 44  ω     65.00 109.00   1.00   32.04    --  111.00 -77.00  90.00   44
 45  ω    102.00 128.00   1.00   32.04    --  111.00-138.00  67.87   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0135497000
_diffrn_orient_matrix_UB_12      0.0832031000
_diffrn_orient_matrix_UB_13      0.0229428000
_diffrn_orient_matrix_UB_21      -0.0785499000
_diffrn_orient_matrix_UB_22      -0.0156126000
_diffrn_orient_matrix_UB_23      -0.0258522000
_diffrn_orient_matrix_UB_31      0.0025810000
_diffrn_orient_matrix_UB_32      -0.0392841000
_diffrn_orient_matrix_UB_33      0.0587576000
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            93147
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.221
_diffrn_reflns_theta_min         3.483
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         15989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0438
_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)+(0.0746P)²+5.7282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13776
_reflns_number_total             15989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01430g3.cif
_cod_data_source_block           5-iPr
_cod_database_code               1562855
_publcif_datablock.id            {1b87c513-d086-4df6-86e6-fb9a08e71f76}
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Rh1 P2 O1 N1 C30 H30'
_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 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Others
 Sof(F2A)=Sof(F3A)=Sof(F1A)=1-FVAR(1)
 Sof(F1)=Sof(F3)=Sof(F2)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C41(H41), C44(H44), C38(H38), C47(H47)
3.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C73(H73), C51(H51), C59(H59), C75(H75), C78(H78), C57(H57),
 C81(H81), C17(H17), C54(H54), C1(H1), C4(H4), C2(H2), C23(H23), C70(H70),
 C3(H3), C8(H8), C16(H16), C21(H21), C62(H62), C26(H26), C29(H29), C65(H65),
 C15(H15), C14(H14), C9(H9), C11(H11), C20(H20), C28(H28), C22(H22), C10(H10),
 C27(H27), C32(H32), C34(H34), C33(H33), C35(H35)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C49(H49A,H49B,H49C), C48(H48A,H48B,
 H48C), C46(H46A,H46B,H46C), C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), 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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.836
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.17634(2) 0.76435(2) 0.94883(2) 0.02436(6) Uani 1 1 d . . . . .
P1 P 0.14581(3) 0.63172(4) 0.92054(2) 0.02483(12) Uani 1 1 d . . . . .
P2 P 0.18366(3) 0.88981(4) 0.99241(3) 0.02688(13) Uani 1 1 d . . . . .
F24 F 0.36883(10) 0.93953(12) 0.86576(9) 0.0524(5) Uani 1 1 d . . . . .
F18 F 0.47641(12) 0.47993(12) 0.93157(9) 0.0561(5) Uani 1 1 d . . . . .
F22 F 0.45718(12) 1.00894(11) 0.91521(10) 0.0585(5) Uani 1 1 d . . . . .
O2 O 0.10253(11) 0.74898(12) 0.99192(8) 0.0353(4) Uani 1 1 d . . . . .
F17 F 0.42598(12) 0.41383(15) 0.85200(11) 0.0645(6) Uani 1 1 d . . . . .
F23 F 0.39955(15) 0.94440(15) 0.96013(10) 0.0723(7) Uani 1 1 d . . . . .
F19 F 0.60151(16) 0.66843(15) 1.04281(10) 0.0790(8) Uani 1 1 d . . . . .
O1 O 0.28372(13) 0.79337(15) 0.89538(11) 0.0504(5) Uani 1 1 d . . . . .
F16 F 0.52379(14) 0.37532(14) 0.91013(14) 0.0805(8) Uani 1 1 d . . . . .
C66 C 0.51549(12) 0.76366(14) 0.87068(10) 0.0241(4) Uani 1 1 d . . . . .
F20 F 0.58596(19) 0.7749(2) 1.08227(9) 0.0982(11) Uani 1 1 d . . . . .
C50 C 0.53898(13) 0.62624(15) 0.81729(10) 0.0274(5) Uani 1 1 d . . . . .
C67 C 0.47191(13) 0.82965(14) 0.86902(10) 0.0266(5) Uani 1 1 d . . . . .
H67 H 0.443480 0.848987 0.832440 0.032 Uiso 1 1 calc R U . . .
C73 C 0.55734(13) 0.73882(15) 0.92725(11) 0.0293(5) Uani 1 1 d . . . . .
H73 H 0.587512 0.695598 0.930858 0.035 Uiso 1 1 calc R U . . .
C74 C 0.45004(13) 0.73535(14) 0.75432(11) 0.0266(5) Uani 1 1 d . . . . .
C51 C 0.58154(15) 0.58679(17) 0.79135(12) 0.0340(5) Uani 1 1 d . . . . .
H51 H 0.601666 0.617071 0.768966 0.041 Uiso 1 1 calc R U . . .
C6 C 0.11216(13) 0.59202(15) 0.84512(10) 0.0280(5) Uani 1 1 d . . . . .
C59 C 0.58019(14) 0.84638(16) 0.76938(12) 0.0327(5) Uani 1 1 d . . . . .
H59 H 0.535850 0.866308 0.750087 0.039 Uiso 1 1 calc R U . . .
F9 F 0.56652(16) 0.9981(2) 0.7174(2) 0.1238(16) Uani 1 1 d . . . . .
C75 C 0.44679(15) 0.75030(17) 0.69632(11) 0.0324(5) Uani 1 1 d . . . . .
H75 H 0.487624 0.751011 0.687878 0.039 Uiso 1 1 calc R U . . .
F21 F 0.66743(15) 0.7661(3) 1.04621(13) 0.1173(15) Uani 1 1 d . . . . .
C25 C 0.25929(14) 0.95085(16) 1.03117(11) 0.0317(5) Uani 1 1 d . . . . .
F5 F 0.4336(2) 0.8394(2) 0.59143(12) 0.1053(11) Uani 1 1 d . . . . .
C55 C 0.52149(14) 0.49262(16) 0.85416(12) 0.0343(5) Uani 1 1 d . . . . .
C68 C 0.46964(14) 0.86727(15) 0.92011(11) 0.0307(5) Uani 1 1 d . . . . .
C58 C 0.58817(14) 0.77397(15) 0.80138(11) 0.0285(5) Uani 1 1 d . . . . .
C78 C 0.32201(15) 0.76259(18) 0.66048(12) 0.0363(6) Uani 1 1 d . . . . .
H78 H 0.280478 0.773512 0.630238 0.044 Uiso 1 1 calc R U . . .
C18 C 0.05346(14) 0.68622(16) 0.97408(11) 0.0311(5) Uani 1 1 d . . . . .
C76 C 0.38408(16) 0.76424(18) 0.65055(12) 0.0377(6) Uani 1 1 d . . . . .
C57 C 0.50891(13) 0.57597(15) 0.84845(11) 0.0298(5) Uani 1 1 d . . . . .
H57 H 0.479450 0.598796 0.866036 0.036 Uiso 1 1 calc R U . . .
C81 C 0.38605(14) 0.72992(16) 0.76248(10) 0.0296(5) Uani 1 1 d . . . . .
H81 H 0.385306 0.716290 0.799752 0.036 Uiso 1 1 calc R U . . .
C24 C 0.15400(13) 0.85928(16) 1.05318(11) 0.0304(5) Uani 1 1 d . . . . .
F15 F 0.6208(2) 0.4607(3) 0.71438(15) 0.1152(13) Uani 1 1 d . . . . .
F14 F 0.70093(15) 0.5115(2) 0.78079(16) 0.0914(9) Uani 1 1 d . . . . .
C71 C 0.55532(15) 0.77661(17) 0.97824(11) 0.0343(6) Uani 1 1 d . . . . .
F6 F 0.32985(19) 0.8207(3) 0.55603(13) 0.1336(18) Uani 1 1 d . . . . .
C17 C -0.00913(15) 0.69145(19) 0.98355(13) 0.0386(6) Uani 1 1 d . . . . .
H17 H -0.019397 0.735961 1.002748 0.046 Uiso 1 1 calc R U . . .
C13 C 0.06911(13) 0.62314(15) 0.94266(10) 0.0283(5) Uani 1 1 d . . . . .
C54 C 0.56516(15) 0.45597(16) 0.82924(13) 0.0369(6) Uani 1 1 d . . . . .
H54 H 0.574163 0.400680 0.833607 0.044 Uiso 1 1 calc R U . . .
C1 C 0.12339(15) 0.50996(17) 0.83728(12) 0.0353(6) Uani 1 1 d . . . . .
H1 H 0.148213 0.478675 0.869789 0.042 Uiso 1 1 calc R U . . .
C52 C 0.59500(17) 0.50374(18) 0.79773(13) 0.0400(6) Uani 1 1 d . . . . .
C4 C 0.04882(18) 0.6021(2) 0.74145(13) 0.0462(7) Uani 1 1 d . . . . .
H4 H 0.023850 0.632601 0.708544 0.055 Uiso 1 1 calc R U . . .
C2 C 0.09795(17) 0.47446(19) 0.78154(14) 0.0440(7) Uani 1 1 d . . . . .
H2 H 0.105929 0.419926 0.776598 0.053 Uiso 1 1 calc R U . . .
C19 C 0.11959(14) 0.78593(17) 1.04821(11) 0.0313(5) Uani 1 1 d . . . . .
F11 F 0.79471(17) 0.7447(3) 0.91502(16) 0.1219(15) Uani 1 1 d . . . . .
C23 C 0.17399(15) 0.89852(19) 1.10754(12) 0.0387(6) Uani 1 1 d . . . . .
H23 H 0.195614 0.948765 1.111890 0.046 Uiso 1 1 calc R U . . .
C30 C 0.32085(14) 0.91561(18) 1.06748(12) 0.0360(6) Uani 1 1 d . . . . .
C5 C 0.07292(14) 0.63981(17) 0.79691(11) 0.0340(5) Uani 1 1 d . . . . .
C60 C 0.63660(16) 0.88926(19) 0.76563(14) 0.0409(6) Uani 1 1 d . . . . .
C7 C 0.20710(14) 0.55766(15) 0.96611(11) 0.0307(5) Uani 1 1 d . . . . .
F8 F 0.6722(2) 1.02302(19) 0.75576(19) 0.1159(13) Uani 1 1 d . . . . .
C41 C 0.19469(18) 0.98168(18) 0.87881(13) 0.0418(6) Uani 1 1 d . . . . .
H41 H 0.227138 0.949016 0.910197 0.050 Uiso 1 1 calc R U . . .
C70 C 0.51179(15) 0.84135(17) 0.97549(11) 0.0347(5) Uani 1 1 d . . . . .
H70 H 0.510830 0.866692 1.009711 0.042 Uiso 1 1 calc R U . . .
C3 C 0.06079(19) 0.5211(2) 0.73380(13) 0.0489(8) Uani 1 1 d . . . . .
H3 H 0.043685 0.498132 0.696277 0.059 Uiso 1 1 calc R U . . .
C79 C 0.32365(14) 0.74402(17) 0.71725(12) 0.0343(6) Uani 1 1 d . . . . .
C8 C 0.19264(16) 0.52330(18) 1.01389(12) 0.0388(6) Uani 1 1 d . . . . .
H8 H 0.150921 0.534819 1.019196 0.047 Uiso 1 1 calc R U . . .
F13 F 0.6661(3) 0.3949(2) 0.7927(2) 0.159(2) Uani 1 1 d . . . . .
C16 C -0.05594(15) 0.6287(2) 0.96366(13) 0.0414(6) Uani 1 1 d . . . . .
H16 H -0.097903 0.630431 0.970209 0.050 Uiso 1 1 calc R U . . .
C37 C 0.24204(15) 0.78093(16) 0.91524(12) 0.0333(5) Uani 1 1 d . . . . .
F1 F 0.2057(2) 0.7163(7) 0.6865(2) 0.093(4) Uani 0.653(17) 1 d . . P A 1
C21 C 0.12953(17) 0.7881(2) 1.14937(13) 0.0445(7) Uani 1 1 d . . . . .
H21 H 0.122657 0.764097 1.181869 0.053 Uiso 1 1 calc R U . . .
C62 C 0.70385(15) 0.8627(2) 0.79388(15) 0.0448(7) Uani 1 1 d . . . . .
H62 H 0.741437 0.890962 0.790518 0.054 Uiso 1 1 calc R U . . .
C26 C 0.25248(19) 1.03549(18) 1.02565(13) 0.0437(7) Uani 1 1 d . . . . .
H26 H 0.210685 1.058161 1.002163 0.052 Uiso 1 1 calc R U . . .
C69 C 0.42383(17) 0.93907(18) 0.91550(13) 0.0403(6) Uani 1 1 d . . . . .
F4 F 0.4002(3) 0.7235(2) 0.56381(15) 0.155(2) Uani 1 1 d . . . . .
F7 F 0.6406(2) 0.9545(2) 0.68136(15) 0.1238(15) Uani 1 1 d . . . . .
C29 C 0.37528(17) 0.9683(2) 1.09664(14) 0.0498(8) Uani 1 1 d . . . . .
H29 H 0.416991 0.946643 1.121234 0.060 Uiso 1 1 calc R U . . .
C65 C 0.65656(15) 0.74973(18) 0.83088(13) 0.0369(6) Uani 1 1 d . . . . .
H65 H 0.664610 0.702987 0.853838 0.044 Uiso 1 1 calc R U . . .
C15 C -0.04102(16) 0.5632(2) 0.93412(13) 0.0419(7) Uani 1 1 d . . . . .
H15 H -0.072474 0.520849 0.921685 0.050 Uiso 1 1 calc R U . . .
F10 F 0.79589(19) 0.6911(3) 0.8405(2) 0.154(2) Uani 1 1 d . . . . .
C14 C 0.02075(15) 0.56083(18) 0.92307(12) 0.0370(6) Uani 1 1 d . . . . .
H14 H 0.030057 0.517317 0.902417 0.044 Uiso 1 1 calc R U . . .
C9 C 0.23992(19) 0.4724(2) 1.05318(14) 0.0506(8) Uani 1 1 d . . . . .
H9 H 0.230200 0.450096 1.084930 0.061 Uiso 1 1 calc R U . . .
C56 C 0.48739(17) 0.44115(18) 0.88716(15) 0.0426(6) Uani 1 1 d . . . . .
C11 C 0.31596(18) 0.4887(2) 0.99823(15) 0.0496(7) Uani 1 1 d . . . . .
H11 H 0.357652 0.476062 0.993239 0.060 Uiso 1 1 calc R U . . .
C20 C 0.10733(16) 0.74860(19) 1.09495(13) 0.0391(6) Uani 1 1 d . . . . .
H20 H 0.085003 0.698766 1.090261 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3689(2) 1.0512(2) 1.08999(16) 0.0570(9) Uani 1 1 d . . . . .
H28 H 0.406391 1.084313 1.109385 0.068 Uiso 1 1 calc R U . . .
C22 C 0.16183(16) 0.8631(2) 1.15552(13) 0.0450(7) Uani 1 1 d . . . . .
H22 H 0.175383 0.889635 1.191799 0.054 Uiso 1 1 calc R U . . .
C36 C 0.12921(17) 0.99267(19) 0.89375(13) 0.0425(6) Uani 1 1 d . . . . .
C12 C 0.27005(15) 0.54129(18) 0.95802(12) 0.0374(6) Uani 1 1 d . . . . .
C77 C 0.3848(2) 0.7824(3) 0.58978(14) 0.0564(9) Uani 1 1 d . . . . .
C31 C 0.11907(15) 0.95742(18) 0.94335(12) 0.0386(6) Uani 1 1 d . . . . .
C44 C 0.29102(16) 0.5782(2) 0.90901(14) 0.0442(7) Uani 1 1 d . . . . .
H44 H 0.254775 0.616494 0.887254 0.053 Uiso 1 1 calc R U . . .
C63 C 0.71293(16) 0.7929(2) 0.82716(15) 0.0460(7) Uani 1 1 d . . . . .
C38 C 0.33083(16) 0.8255(2) 1.07796(14) 0.0440(7) Uani 1 1 d . . . . .
H38 H 0.288427 0.798380 1.053142 0.053 Uiso 1 1 calc R U . . .
F12 F 0.83292(14) 0.8083(3) 0.8575(3) 0.183(3) Uani 1 1 d . . . . .
C72 C 0.60308(19) 0.7480(2) 1.03735(13) 0.0459(7) Uani 1 1 d . . . . .
B1 B 0.52286(14) 0.72416(16) 0.81013(11) 0.0252(5) Uani 1 1 d . . . . .
C10 C 0.30142(19) 0.4551(2) 1.04502(16) 0.0543(8) Uani 1 1 d . . . . .
H10 H 0.333226 0.420581 1.071140 0.065 Uiso 1 1 calc R U . . .
C47 C 0.05245(17) 0.72700(18) 0.80272(13) 0.0449(7) Uani 1 1 d . . . . .
H47 H 0.086409 0.749525 0.838701 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3077(2) 1.0851(2) 1.05498(16) 0.0543(8) Uani 1 1 d . . . . .
H27 H 0.303346 1.141037 1.051029 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1797(2) 0.9363(2) 0.82045(15) 0.0558(8) Uani 1 1 d . . . . .
H42A H 0.157902 0.885506 0.822409 0.084 Uiso 1 1 calc R U . . .
H42B H 0.222304 0.926653 0.813536 0.084 Uiso 1 1 calc R U . . .
H42C H 0.149501 0.968267 0.788702 0.084 Uiso 1 1 calc R U . . .
F3 F 0.2605(2) 0.6901(6) 0.7745(3) 0.094(3) Uani 0.653(17) 1 d . . P A 1
C61 C 0.6258(2) 0.9648(2) 0.7290(2) 0.0604(10) Uani 1 1 d . . . . .
C80 C 0.25717(17) 0.7414(3) 0.72991(15) 0.0521(9) Uani 1 1 d . . . . .
C32 C 0.05645(18) 0.9671(3) 0.95266(14) 0.0539(8) Uani 1 1 d . . . . .
H32 H 0.049375 0.942015 0.984717 0.065 Uiso 1 1 calc R U . . .
C40 C 0.3421(2) 0.8043(3) 1.14264(17) 0.0619(10) Uani 1 1 d . . . . .
H40A H 0.384093 0.829186 1.167837 0.093 Uiso 1 1 calc R U . . .
H40B H 0.345553 0.746612 1.147666 0.093 Uiso 1 1 calc R U . . .
H40C H 0.303810 0.823940 1.152917 0.093 Uiso 1 1 calc R U . . .
C49 C 0.0528(2) 0.7797(2) 0.75077(18) 0.0599(10) Uani 1 1 d . . . . .
H49A H 0.098222 0.779361 0.747941 0.090 Uiso 1 1 calc R U . . .
H49B H 0.040408 0.834247 0.756860 0.090 Uiso 1 1 calc R U . . .
H49C H 0.020022 0.758829 0.714814 0.090 Uiso 1 1 calc R U . . .
C48 C -0.0186(2) 0.7310(2) 0.80971(17) 0.0605(10) Uani 1 1 d . . . . .
H48A H -0.053392 0.712526 0.773952 0.091 Uiso 1 1 calc R U . . .
H48B H -0.028366 0.785857 0.817503 0.091 Uiso 1 1 calc R U . . .
H48C H -0.018757 0.697044 0.842080 0.091 Uiso 1 1 calc R U . . .
C46 C 0.35890(18) 0.6256(2) 0.93461(17) 0.0539(8) Uani 1 1 d . . . . .
H46A H 0.354706 0.664400 0.962927 0.081 Uiso 1 1 calc R U . . .
H46B H 0.368527 0.653408 0.903240 0.081 Uiso 1 1 calc R U . . .
H46C H 0.395980 0.588812 0.953676 0.081 Uiso 1 1 calc R U . . .
C39 C 0.3904(2) 0.7940(3) 1.06024(19) 0.0654(10) Uani 1 1 d . . . . .
H39A H 0.382580 0.807803 1.019696 0.098 Uiso 1 1 calc R U . . .
H39B H 0.393320 0.736157 1.064739 0.098 Uiso 1 1 calc R U . . .
H39C H 0.432945 0.818055 1.085089 0.098 Uiso 1 1 calc R U . . .
C43 C 0.2298(2) 1.0622(2) 0.8758(2) 0.0613(10) Uani 1 1 d . . . . .
H43A H 0.198871 1.095399 0.845328 0.092 Uiso 1 1 calc R U . . .
H43B H 0.271156 1.052276 0.866858 0.092 Uiso 1 1 calc R U . . .
H43C H 0.241483 1.089457 0.913142 0.092 Uiso 1 1 calc R U . . .
C53 C 0.6450(2) 0.4656(2) 0.77209(19) 0.0597(10) Uani 1 1 d . . . . .
C45 C 0.2974(2) 0.5143(3) 0.86522(18) 0.0639(10) Uani 1 1 d . . . . .
H45A H 0.332803 0.476069 0.885494 0.096 Uiso 1 1 calc R U . . .
H45B H 0.309381 0.540069 0.834302 0.096 Uiso 1 1 calc R U . . .
H45C H 0.254061 0.486489 0.848373 0.096 Uiso 1 1 calc R U . . .
F2 F 0.2435(5) 0.8113(4) 0.7483(6) 0.114(4) Uani 0.653(17) 1 d . . P A 1
C34 C 0.0150(2) 1.0509(3) 0.86637(18) 0.0709(12) Uani 1 1 d . . . . .
H34 H -0.019453 1.083297 0.840913 0.085 Uiso 1 1 calc R U . . .
C33 C 0.0044(2) 1.0143(3) 0.91398(18) 0.0744(14) Uani 1 1 d . . . . .
H33 H -0.037385 1.021151 0.920258 0.089 Uiso 1 1 calc R U . . .
C35 C 0.0760(2) 1.0399(2) 0.85629(16) 0.0575(9) Uani 1 1 d . . . . .
H35 H 0.082087 1.064512 0.823654 0.069 Uiso 1 1 calc R U . . .
C64 C 0.7854(2) 0.7621(3) 0.8593(2) 0.0686(12) Uani 1 1 d . . . . .
F2A F 0.2084(5) 0.7925(13) 0.6927(7) 0.111(8) Uani 0.347(17) 1 d . . P A 2
F3A F 0.2606(4) 0.7627(16) 0.7796(5) 0.120(10) Uani 0.347(17) 1 d . . P A 2
F1A F 0.2299(12) 0.6731(9) 0.7217(13) 0.152(13) Uani 0.347(17) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 162.41(2) . . ?
O2 Rh1 P1 82.16(5) . . ?
O2 Rh1 P2 80.28(5) . . ?
C37 Rh1 P1 100.36(9) . . ?
C37 Rh1 P2 97.17(9) . . ?
C37 Rh1 O2 176.95(10) . . ?
C6 P1 Rh1 127.10(9) . . ?
C6 P1 C13 100.96(11) . . ?
C13 P1 Rh1 99.27(8) . . ?
C7 P1 Rh1 113.27(9) . . ?
C7 P1 C6 107.69(12) . . ?
C7 P1 C13 105.02(12) . . ?
C25 P2 Rh1 129.95(9) . . ?
C25 P2 C24 101.74(12) . . ?
C25 P2 C31 107.31(13) . . ?
C24 P2 Rh1 97.36(9) . . ?
C31 P2 Rh1 109.66(10) . . ?
C31 P2 C24 108.39(13) . . ?
C18 O2 Rh1 119.78(15) . . ?
C18 O2 C19 121.7(2) . . ?
C19 O2 Rh1 115.55(15) . . ?
C67 C66 B1 122.2(2) . . ?
C73 C66 C67 115.4(2) . . ?
C73 C66 B1 122.1(2) . . ?
C51 C50 B1 123.0(2) . . ?
C57 C50 C51 115.1(2) . . ?
C57 C50 B1 121.9(2) . . ?
C66 C67 H67 118.8 . . ?
C68 C67 C66 122.4(2) . . ?
C68 C67 H67 118.8 . . ?
C66 C73 H73 118.9 . . ?
C71 C73 C66 122.2(2) . . ?
C71 C73 H73 118.9 . . ?
C75 C74 C81 115.3(2) . . ?
C75 C74 B1 123.6(2) . . ?
C81 C74 B1 121.1(2) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.6(3) . . ?
C52 C51 H51 118.7 . . ?
C1 C6 P1 117.25(19) . . ?
C1 C6 C5 120.5(2) . . ?
C5 C6 P1 122.18(19) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C60 C59 C58 121.9(3) . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C76 122.1(3) . . ?
C76 C75 H75 119.0 . . ?
C30 C25 P2 121.5(2) . . ?
C30 C25 C26 120.9(3) . . ?
C26 C25 P2 117.5(2) . . ?
C57 C55 C56 120.5(3) . . ?
C54 C55 C57 121.0(3) . . ?
C54 C55 C56 118.5(2) . . ?
C67 C68 C69 120.0(2) . . ?
C70 C68 C67 120.8(2) . . ?
C70 C68 C69 119.2(2) . . ?
C59 C58 B1 123.3(2) . . ?
C65 C58 C59 115.5(2) . . ?
C65 C58 B1 120.9(2) . . ?
C76 C78 H78 121.2 . . ?
C76 C78 C79 117.7(3) . . ?
C79 C78 H78 121.2 . . ?
C17 C18 O2 120.9(2) . . ?
C17 C18 C13 122.6(2) . . ?
C13 C18 O2 116.2(2) . . ?
C75 C76 C77 119.1(3) . . ?
C78 C76 C75 121.3(3) . . ?
C78 C76 C77 119.6(3) . . ?
C50 C57 C55 122.4(2) . . ?
C50 C57 H57 118.8 . . ?
C55 C57 H57 118.8 . . ?
C74 C81 H81 118.6 . . ?
C79 C81 C74 122.7(2) . . ?
C79 C81 H81 118.6 . . ?
C19 C24 P2 118.04(18) . . ?
C19 C24 C23 117.7(2) . . ?
C23 C24 P2 123.3(2) . . ?
C73 C71 C72 119.2(3) . . ?
C70 C71 C73 121.4(2) . . ?
C70 C71 C72 119.4(3) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 C18 118.2(3) . . ?
C16 C17 H17 120.9 . . ?
C18 C13 P1 118.92(19) . . ?
C18 C13 C14 117.7(2) . . ?
C14 C13 P1 122.9(2) . . ?
C55 C54 H54 121.0 . . ?
C52 C54 C55 118.0(3) . . ?
C52 C54 H54 121.0 . . ?
C6 C1 H1 119.5 . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 H1 119.5 . . ?
C51 C52 C53 120.2(3) . . ?
C54 C52 C51 120.9(3) . . ?
C54 C52 C53 118.8(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.4(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C24 C19 O2 114.2(2) . . ?
C20 C19 O2 122.2(3) . . ?
C20 C19 C24 123.4(2) . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C25 C30 C29 116.9(3) . . ?
C25 C30 C38 123.9(2) . . ?
C29 C30 C38 119.2(3) . . ?
C6 C5 C47 123.7(2) . . ?
C4 C5 C6 116.9(3) . . ?
C4 C5 C47 119.4(3) . . ?
C59 C60 C61 120.2(3) . . ?
C62 C60 C59 121.5(3) . . ?
C62 C60 C61 118.2(3) . . ?
C8 C7 P1 117.7(2) . . ?
C12 C7 P1 121.8(2) . . ?
C12 C7 C8 120.2(2) . . ?
C36 C41 H41 107.9 . . ?
C36 C41 C42 111.2(3) . . ?
C36 C41 C43 112.4(3) . . ?
C42 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C43 C41 C42 109.4(3) . . ?
C68 C70 H70 121.1 . . ?
C71 C70 C68 117.8(2) . . ?
C71 C70 H70 121.1 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C78 C79 C80 119.4(3) . . ?
C81 C79 C78 120.7(3) . . ?
C81 C79 C80 119.9(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
O1 C37 Rh1 177.8(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C60 C62 H62 121.2 . . ?
C63 C62 C60 117.5(3) . . ?
C63 C62 H62 121.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
F24 C69 F22 105.5(2) . . ?
F24 C69 C68 112.9(2) . . ?
F22 C69 C68 111.8(3) . . ?
F23 C69 F24 106.5(3) . . ?
F23 C69 F22 106.3(3) . . ?
F23 C69 C68 113.2(2) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 C30 122.0(3) . . ?
C28 C29 H29 119.0 . . ?
C58 C65 H65 118.8 . . ?
C63 C65 C58 122.4(3) . . ?
C63 C65 H65 118.8 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
F18 C56 F17 106.7(3) . . ?
F18 C56 C55 113.2(3) . . ?
F17 C56 C55 111.8(3) . . ?
F16 C56 F18 106.7(3) . . ?
F16 C56 F17 105.3(3) . . ?
F16 C56 C55 112.7(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.1(3) . . ?
C19 C20 C21 117.7(3) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C31 C36 C41 123.6(3) . . ?
C35 C36 C41 118.5(3) . . ?
C35 C36 C31 117.9(3) . . ?
C7 C12 C44 123.7(2) . . ?
C11 C12 C7 117.4(3) . . ?
C11 C12 C44 118.9(3) . . ?
F5 C77 C76 111.3(3) . . ?
F6 C77 F5 99.0(4) . . ?
F6 C77 C76 114.1(3) . . ?
F4 C77 F5 103.7(4) . . ?
F4 C77 C76 114.8(4) . . ?
F4 C77 F6 112.2(4) . . ?
C36 C31 P2 121.0(2) . . ?
C32 C31 P2 118.4(2) . . ?
C32 C31 C36 120.4(3) . . ?
C12 C44 H44 107.9 . . ?
C12 C44 C46 110.9(3) . . ?
C12 C44 C45 111.9(3) . . ?
C46 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C45 C44 C46 110.3(3) . . ?
C62 C63 C65 121.1(3) . . ?
C62 C63 C64 119.4(3) . . ?
C65 C63 C64 119.5(3) . . ?
C30 C38 H38 107.9 . . ?
C30 C38 C40 111.0(3) . . ?
C30 C38 C39 111.5(3) . . ?
C40 C38 H38 107.9 . . ?
C39 C38 H38 107.9 . . ?
C39 C38 C40 110.5(3) . . ?
F19 C72 F20 103.2(3) . . ?
F19 C72 C71 112.1(3) . . ?
F20 C72 C71 113.4(3) . . ?
F21 C72 F19 105.7(3) . . ?
F21 C72 F20 109.3(3) . . ?
F21 C72 C71 112.4(3) . . ?
C50 B1 C66 111.82(19) . . ?
C50 B1 C58 111.0(2) . . ?
C74 B1 C66 110.0(2) . . ?
C74 B1 C50 106.87(19) . . ?
C74 B1 C58 113.2(2) . . ?
C58 B1 C66 104.00(19) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C5 C47 H47 107.7 . . ?
C5 C47 C49 112.7(3) . . ?
C5 C47 C48 110.9(3) . . ?
C49 C47 H47 107.7 . . ?
C49 C47 C48 109.9(3) . . ?
C48 C47 H47 107.7 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F9 C61 C60 115.1(3) . . ?
F9 C61 F8 105.2(4) . . ?
F9 C61 F7 111.2(4) . . ?
F8 C61 C60 111.9(4) . . ?
F7 C61 C60 112.3(3) . . ?
F7 C61 F8 99.9(4) . . ?
F1 C80 C79 113.7(3) . . ?
F1 C80 F3 104.4(5) . . ?
F1 C80 F2 110.5(6) . . ?
F3 C80 C79 112.3(4) . . ?
F2 C80 C79 111.2(4) . . ?
F2 C80 F3 104.1(6) . . ?
F2A C80 C79 111.2(5) . . ?
F3A C80 C79 116.0(5) . . ?
F3A C80 F2A 104.0(10) . . ?
F3A C80 F1A 106.7(12) . . ?
F1A C80 C79 112.8(7) . . ?
F1A C80 F2A 105.2(13) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F15 C53 F14 101.2(3) . . ?
F15 C53 C52 113.4(4) . . ?
F14 C53 C52 111.8(3) . . ?
F13 C53 F15 108.0(4) . . ?
F13 C53 F14 107.2(4) . . ?
F13 C53 C52 114.3(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.4(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C36 C35 H35 119.2 . . ?
C34 C35 C36 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
F11 C64 C63 111.5(4) . . ?
F10 C64 F11 100.1(4) . . ?
F10 C64 C63 112.1(4) . . ?
F12 C64 F11 109.0(5) . . ?
F12 C64 F10 108.1(5) . . ?
F12 C64 C63 114.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.3143(6) . ?
Rh1 P2 2.3028(6) . ?
Rh1 O2 2.1281(19) . ?
Rh1 C37 1.819(3) . ?
P1 C6 1.827(2) . ?
P1 C13 1.836(3) . ?
P1 C7 1.827(3) . ?
P2 C25 1.819(3) . ?
P2 C24 1.838(3) . ?
P2 C31 1.824(3) . ?
F24 C69 1.335(4) . ?
F18 C56 1.330(4) . ?
F22 C69 1.343(4) . ?
O2 C18 1.407(3) . ?
O2 C19 1.415(3) . ?
F17 C56 1.335(4) . ?
F23 C69 1.334(4) . ?
F19 C72 1.322(4) . ?
O1 C37 1.135(4) . ?
F16 C56 1.328(4) . ?
C66 C67 1.403(3) . ?
C66 C73 1.399(3) . ?
C66 B1 1.650(3) . ?
F20 C72 1.323(4) . ?
C50 C51 1.398(4) . ?
C50 C57 1.398(4) . ?
C50 B1 1.647(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.392(3) . ?
C73 H73 0.9300 . ?
C73 C71 1.390(4) . ?
C74 C75 1.396(4) . ?
C74 C81 1.399(4) . ?
C74 B1 1.643(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.397(4) . ?
C6 C1 1.398(4) . ?
C6 C5 1.406(4) . ?
C59 H59 0.9300 . ?
C59 C58 1.401(4) . ?
C59 C60 1.389(4) . ?
F9 C61 1.278(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.398(4) . ?
F21 C72 1.301(5) . ?
C25 C30 1.395(4) . ?
C25 C26 1.406(4) . ?
F5 C77 1.367(5) . ?
C55 C57 1.398(4) . ?
C55 C54 1.380(4) . ?
C55 C56 1.493(4) . ?
C68 C70 1.384(4) . ?
C68 C69 1.494(4) . ?
C58 C65 1.399(4) . ?
C58 B1 1.650(4) . ?
C78 H78 0.9300 . ?
C78 C76 1.378(4) . ?
C78 C79 1.389(4) . ?
C18 C17 1.386(4) . ?
C18 C13 1.388(4) . ?
C76 C77 1.498(4) . ?
C57 H57 0.9300 . ?
C81 H81 0.9300 . ?
C81 C79 1.388(4) . ?
C24 C19 1.387(4) . ?
C24 C23 1.389(4) . ?
F15 C53 1.307(5) . ?
F14 C53 1.334(5) . ?
C71 C70 1.381(4) . ?
C71 C72 1.500(4) . ?
F6 C77 1.305(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.384(4) . ?
C13 C14 1.396(4) . ?
C54 H54 0.9300 . ?
C54 C52 1.376(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(4) . ?
C52 C53 1.507(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(4) . ?
C4 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(5) . ?
C19 C20 1.380(4) . ?
F11 C64 1.318(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.392(4) . ?
C30 C29 1.401(4) . ?
C30 C38 1.510(4) . ?
C5 C47 1.519(4) . ?
C60 C62 1.386(4) . ?
C60 C61 1.499(4) . ?
C7 C8 1.403(4) . ?
C7 C12 1.401(4) . ?
F8 C61 1.352(6) . ?
C41 H41 0.9800 . ?
C41 C36 1.520(5) . ?
C41 C42 1.527(5) . ?
C41 C43 1.526(5) . ?
C70 H70 0.9300 . ?
C3 H3 0.9300 . ?
C79 C80 1.501(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
F13 C53 1.284(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(5) . ?
F1 C80 1.275(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.392(4) . ?
C21 C22 1.388(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.379(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(5) . ?
F4 C77 1.254(5) . ?
F7 C61 1.294(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.379(6) . ?
C65 H65 0.9300 . ?
C65 C63 1.390(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(4) . ?
F10 C64 1.301(7) . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.376(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(4) . ?
C11 C10 1.377(5) . ?
C20 H20 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.371(6) . ?
C22 H22 0.9300 . ?
C36 C31 1.406(4) . ?
C36 C35 1.392(4) . ?
C12 C44 1.516(4) . ?
C31 C32 1.391(5) . ?
C44 H44 0.9800 . ?
C44 C46 1.533(5) . ?
C44 C45 1.529(5) . ?
C63 C64 1.513(5) . ?
C38 H38 0.9800 . ?
C38 C40 1.533(5) . ?
C38 C39 1.522(5) . ?
F12 C64 1.253(5) . ?
C10 H10 0.9300 . ?
C47 H47 0.9800 . ?
C47 C49 1.526(5) . ?
C47 C48 1.530(6) . ?
C27 H27 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
F3 C80 1.349(6) . ?
C80 F2 1.300(7) . ?
C80 F2A 1.381(10) . ?
C80 F3A 1.225(9) . ?
C80 F1A 1.244(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C33 1.377(6) . ?
C34 C35 1.371(6) . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
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 P1 C6 C1 154.39(18) . . . . ?
Rh1 P1 C6 C5 -29.3(3) . . . . ?
Rh1 P1 C13 C18 -7.1(2) . . . . ?
Rh1 P1 C13 C14 164.6(2) . . . . ?
Rh1 P1 C7 C8 94.9(2) . . . . ?
Rh1 P1 C7 C12 -78.6(2) . . . . ?
Rh1 P2 C25 C30 -36.9(3) . . . . ?
Rh1 P2 C25 C26 146.23(19) . . . . ?
Rh1 P2 C24 C19 -17.2(2) . . . . ?
Rh1 P2 C24 C23 151.7(2) . . . . ?
Rh1 P2 C31 C36 -77.0(3) . . . . ?
Rh1 P2 C31 C32 96.8(3) . . . . ?
Rh1 O2 C18 C17 -155.4(2) . . . . ?
Rh1 O2 C18 C13 19.6(3) . . . . ?
Rh1 O2 C19 C24 35.8(3) . . . . ?
Rh1 O2 C19 C20 -139.6(2) . . . . ?
P1 C6 C1 C2 178.3(2) . . . . ?
P1 C6 C5 C4 -178.7(2) . . . . ?
P1 C6 C5 C47 -2.4(4) . . . . ?
P1 C13 C14 C15 -170.8(2) . . . . ?
P1 C7 C8 C9 -174.2(3) . . . . ?
P1 C7 C12 C11 174.8(2) . . . . ?
P1 C7 C12 C44 -4.3(4) . . . . ?
P2 C25 C30 C29 -178.2(2) . . . . ?
P2 C25 C30 C38 0.2(4) . . . . ?
P2 C25 C26 C27 178.7(3) . . . . ?
P2 C24 C19 O2 -9.0(3) . . . . ?
P2 C24 C19 C20 166.4(2) . . . . ?
P2 C24 C23 C22 -166.5(2) . . . . ?
P2 C31 C32 C33 -176.1(4) . . . . ?
O2 C18 C17 C16 178.4(3) . . . . ?
O2 C18 C13 P1 -6.4(3) . . . . ?
O2 C18 C13 C14 -178.5(2) . . . . ?
O2 C19 C20 C21 176.5(3) . . . . ?
C66 C67 C68 C70 1.0(4) . . . . ?
C66 C67 C68 C69 178.0(2) . . . . ?
C66 C73 C71 C70 -0.4(4) . . . . ?
C66 C73 C71 C72 -178.4(3) . . . . ?
C50 C51 C52 C54 1.5(5) . . . . ?
C50 C51 C52 C53 -176.0(3) . . . . ?
C67 C66 C73 C71 0.5(4) . . . . ?
C67 C66 B1 C50 -148.6(2) . . . . ?
C67 C66 B1 C74 -30.0(3) . . . . ?
C67 C66 B1 C58 91.5(3) . . . . ?
C67 C68 C70 C71 -0.7(4) . . . . ?
C67 C68 C69 F24 27.3(4) . . . . ?
C67 C68 C69 F22 -91.5(3) . . . . ?
C67 C68 C69 F23 148.5(3) . . . . ?
C73 C66 C67 C68 -0.8(4) . . . . ?
C73 C66 B1 C50 37.9(3) . . . . ?
C73 C66 B1 C74 156.5(2) . . . . ?
C73 C66 B1 C58 -82.0(3) . . . . ?
C73 C71 C70 C68 0.4(4) . . . . ?
C73 C71 C72 F19 -48.8(4) . . . . ?
C73 C71 C72 F20 -165.3(3) . . . . ?
C73 C71 C72 F21 70.0(4) . . . . ?
C74 C75 C76 C78 -1.0(4) . . . . ?
C74 C75 C76 C77 178.1(3) . . . . ?
C74 C81 C79 C78 1.6(4) . . . . ?
C74 C81 C79 C80 -176.8(3) . . . . ?
C51 C50 C57 C55 1.1(4) . . . . ?
C51 C50 B1 C66 -144.9(2) . . . . ?
C51 C50 B1 C74 94.6(3) . . . . ?
C51 C50 B1 C58 -29.3(3) . . . . ?
C51 C52 C53 F15 -72.0(5) . . . . ?
C51 C52 C53 F14 41.6(5) . . . . ?
C51 C52 C53 F13 163.6(4) . . . . ?
C6 P1 C13 C18 -138.0(2) . . . . ?
C6 P1 C13 C14 33.7(3) . . . . ?
C6 P1 C7 C8 -119.3(2) . . . . ?
C6 P1 C7 C12 67.2(2) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C6 C5 C47 C49 143.8(3) . . . . ?
C6 C5 C47 C48 -92.6(3) . . . . ?
C59 C58 C65 C63 -2.1(4) . . . . ?
C59 C58 B1 C66 -89.1(3) . . . . ?
C59 C58 B1 C50 150.5(2) . . . . ?
C59 C58 B1 C74 30.3(3) . . . . ?
C59 C60 C62 C63 -1.5(5) . . . . ?
C59 C60 C61 F9 19.8(6) . . . . ?
C59 C60 C61 F8 139.9(4) . . . . ?
C59 C60 C61 F7 -108.7(4) . . . . ?
C75 C74 C81 C79 -4.4(4) . . . . ?
C75 C74 B1 C66 144.4(2) . . . . ?
C75 C74 B1 C50 -94.0(3) . . . . ?
C75 C74 B1 C58 28.5(3) . . . . ?
C75 C76 C77 F5 -46.8(5) . . . . ?
C75 C76 C77 F6 -157.8(4) . . . . ?
C75 C76 C77 F4 70.7(5) . . . . ?
C25 P2 C24 C19 -150.7(2) . . . . ?
C25 P2 C24 C23 18.2(3) . . . . ?
C25 P2 C31 C36 68.7(3) . . . . ?
C25 P2 C31 C32 -117.6(3) . . . . ?
C25 C30 C29 C28 -0.1(5) . . . . ?
C25 C30 C38 C40 -114.3(3) . . . . ?
C25 C30 C38 C39 121.9(3) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C55 C54 C52 C51 0.1(5) . . . . ?
C55 C54 C52 C53 177.7(3) . . . . ?
C58 C59 C60 C62 -0.5(5) . . . . ?
C58 C59 C60 C61 177.6(3) . . . . ?
C58 C65 C63 C62 0.2(5) . . . . ?
C58 C65 C63 C64 -178.8(4) . . . . ?
C78 C76 C77 F5 132.4(4) . . . . ?
C78 C76 C77 F6 21.4(6) . . . . ?
C78 C76 C77 F4 -110.2(5) . . . . ?
C78 C79 C80 F1 33.7(7) . . . . ?
C78 C79 C80 F3 152.0(6) . . . . ?
C78 C79 C80 F2 -91.9(7) . . . . ?
C78 C79 C80 F2A -28.2(12) . . . . ?
C78 C79 C80 F3A -146.7(15) . . . . ?
C78 C79 C80 F1A 89.8(17) . . . . ?
C18 O2 C19 C24 -163.8(2) . . . . ?
C18 O2 C19 C20 20.7(4) . . . . ?
C18 C17 C16 C15 -1.2(5) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
C76 C78 C79 C81 1.7(4) . . . . ?
C76 C78 C79 C80 -179.8(3) . . . . ?
C57 C50 C51 C52 -2.1(4) . . . . ?
C57 C50 B1 C66 37.2(3) . . . . ?
C57 C50 B1 C74 -83.2(3) . . . . ?
C57 C50 B1 C58 152.9(2) . . . . ?
C57 C55 C54 C52 -1.1(4) . . . . ?
C57 C55 C56 F18 -32.0(4) . . . . ?
C57 C55 C56 F17 88.5(3) . . . . ?
C57 C55 C56 F16 -153.2(3) . . . . ?
C81 C74 C75 C76 4.1(4) . . . . ?
C81 C74 B1 C66 -35.9(3) . . . . ?
C81 C74 B1 C50 85.7(3) . . . . ?
C81 C74 B1 C58 -151.8(2) . . . . ?
C81 C79 C80 F1 -147.9(6) . . . . ?
C81 C79 C80 F3 -29.6(7) . . . . ?
C81 C79 C80 F2 86.6(7) . . . . ?
C81 C79 C80 F2A 150.3(11) . . . . ?
C81 C79 C80 F3A 31.7(15) . . . . ?
C81 C79 C80 F1A -91.8(16) . . . . ?
C24 P2 C25 C30 73.2(2) . . . . ?
C24 P2 C25 C26 -103.6(2) . . . . ?
C24 P2 C31 C36 177.8(2) . . . . ?
C24 P2 C31 C32 -8.4(3) . . . . ?
C24 C19 C20 C21 1.5(5) . . . . ?
C24 C23 C22 C21 -0.1(5) . . . . ?
C17 C18 C13 P1 168.5(2) . . . . ?
C17 C18 C13 C14 -3.7(4) . . . . ?
C17 C16 C15 C14 -1.3(5) . . . . ?
C13 P1 C6 C1 -95.0(2) . . . . ?
C13 P1 C6 C5 81.3(2) . . . . ?
C13 P1 C7 C8 -12.3(2) . . . . ?
C13 P1 C7 C12 174.2(2) . . . . ?
C13 C18 C17 C16 3.8(4) . . . . ?
C54 C55 C57 C50 0.5(4) . . . . ?
C54 C55 C56 F18 148.4(3) . . . . ?
C54 C55 C56 F17 -91.1(3) . . . . ?
C54 C55 C56 F16 27.2(4) . . . . ?
C54 C52 C53 F15 110.4(4) . . . . ?
C54 C52 C53 F14 -136.0(3) . . . . ?
C54 C52 C53 F13 -14.0(6) . . . . ?
C1 C6 C5 C4 -2.6(4) . . . . ?
C1 C6 C5 C47 173.8(3) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C4 C5 C47 C49 -39.9(4) . . . . ?
C4 C5 C47 C48 83.7(4) . . . . ?
C19 O2 C18 C17 45.1(4) . . . . ?
C19 O2 C18 C13 -140.0(2) . . . . ?
C19 C24 C23 C22 2.4(4) . . . . ?
C23 C24 C19 O2 -178.5(2) . . . . ?
C23 C24 C19 C20 -3.2(4) . . . . ?
C30 C25 C26 C27 1.9(5) . . . . ?
C30 C29 C28 C27 1.3(6) . . . . ?
C5 C6 C1 C2 2.0(4) . . . . ?
C5 C4 C3 C2 -0.4(6) . . . . ?
C60 C59 C58 C65 2.3(4) . . . . ?
C60 C59 C58 B1 176.3(3) . . . . ?
C60 C62 C63 C65 1.6(6) . . . . ?
C60 C62 C63 C64 -179.3(4) . . . . ?
C7 P1 C6 C1 14.8(2) . . . . ?
C7 P1 C6 C5 -168.9(2) . . . . ?
C7 P1 C13 C18 110.2(2) . . . . ?
C7 P1 C13 C14 -78.2(2) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C7 C12 C44 C46 121.5(3) . . . . ?
C7 C12 C44 C45 -114.9(3) . . . . ?
C41 C36 C31 P2 -3.4(4) . . . . ?
C41 C36 C31 C32 -177.0(3) . . . . ?
C41 C36 C35 C34 178.6(4) . . . . ?
C70 C68 C69 F24 -155.6(3) . . . . ?
C70 C68 C69 F22 85.6(3) . . . . ?
C70 C68 C69 F23 -34.4(4) . . . . ?
C70 C71 C72 F19 133.1(3) . . . . ?
C70 C71 C72 F20 16.6(5) . . . . ?
C70 C71 C72 F21 -108.1(4) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
C3 C4 C5 C47 -174.7(3) . . . . ?
C79 C78 C76 C75 -2.0(4) . . . . ?
C79 C78 C76 C77 178.9(3) . . . . ?
C8 C7 C12 C11 1.4(4) . . . . ?
C8 C7 C12 C44 -177.6(3) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C16 C15 C14 C13 1.5(5) . . . . ?
C62 C60 C61 F9 -162.0(4) . . . . ?
C62 C60 C61 F8 -42.0(5) . . . . ?
C62 C60 C61 F7 69.5(5) . . . . ?
C62 C63 C64 F11 131.3(4) . . . . ?
C62 C63 C64 F10 -117.3(5) . . . . ?
C62 C63 C64 F12 6.6(8) . . . . ?
C26 C25 C30 C29 -1.4(4) . . . . ?
C26 C25 C30 C38 176.9(3) . . . . ?
C69 C68 C70 C71 -177.8(3) . . . . ?
C29 C30 C38 C40 63.9(4) . . . . ?
C29 C30 C38 C39 -59.8(4) . . . . ?
C29 C28 C27 C26 -0.9(6) . . . . ?
C65 C58 B1 C66 84.6(3) . . . . ?
C65 C58 B1 C50 -35.8(3) . . . . ?
C65 C58 B1 C74 -156.0(2) . . . . ?
C65 C63 C64 F11 -49.7(6) . . . . ?
C65 C63 C64 F10 61.7(6) . . . . ?
C65 C63 C64 F12 -174.3(5) . . . . ?
C56 C55 C57 C50 -179.1(3) . . . . ?
C56 C55 C54 C52 178.5(3) . . . . ?
C11 C12 C44 C46 -57.5(4) . . . . ?
C11 C12 C44 C45 66.1(4) . . . . ?
C20 C21 C22 C23 -1.7(5) . . . . ?
C22 C21 C20 C19 1.0(5) . . . . ?
C36 C31 C32 C33 -2.4(6) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?
C12 C11 C10 C9 0.4(6) . . . . ?
C31 P2 C25 C30 -173.1(2) . . . . ?
C31 P2 C25 C26 10.1(3) . . . . ?
C31 P2 C24 C19 96.4(2) . . . . ?
C31 P2 C24 C23 -94.7(3) . . . . ?
C31 C36 C35 C34 -1.2(6) . . . . ?
C31 C32 C33 C34 0.4(7) . . . . ?
C38 C30 C29 C28 -178.5(3) . . . . ?
C72 C71 C70 C68 178.5(3) . . . . ?
B1 C66 C67 C68 -174.8(2) . . . . ?
B1 C66 C73 C71 174.5(2) . . . . ?
B1 C50 C51 C52 179.9(3) . . . . ?
B1 C50 C57 C55 179.1(2) . . . . ?
B1 C74 C75 C76 -176.2(2) . . . . ?
B1 C74 C81 C79 175.9(2) . . . . ?
B1 C58 C65 C63 -176.3(3) . . . . ?
C10 C11 C12 C7 -1.4(5) . . . . ?
C10 C11 C12 C44 177.8(3) . . . . ?
C42 C41 C36 C31 115.6(3) . . . . ?
C42 C41 C36 C35 -64.1(4) . . . . ?
C61 C60 C62 C63 -179.6(4) . . . . ?
C43 C41 C36 C31 -121.4(3) . . . . ?
C43 C41 C36 C35 58.9(4) . . . . ?
C33 C34 C35 C36 -0.8(8) . . . . ?
C35 C36 C31 P2 176.3(3) . . . . ?
C35 C36 C31 C32 2.7(5) . . . . ?
C35 C34 C33 C32 1.2(8) . . . . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
