#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:47:39 +0300 (Tue, 05 May 2020) $
#$Revision: 251578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126240.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_7126240
loop_
_publ_author_name
'Bukvic, Alexander J.'
'Crivoi, Dana Georgiana'
'Garwood, Hollie G.'
'McKay, Alasdair I.'
'Chen, Thomas T. D.'
'Martínez-Martínez, Antonio J'
'Weller, Andrew S.'
_publ_section_title
;
 Tolerant to air σ-alkane complexes by surface modification of single
 crystalline solid-state molecular organometallics using vapour-phase
 cationic polymerisation: SMOM@polymer.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4328
_journal_page_last               4331
_journal_paper_doi               10.1039/d0cc01140a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C29 H54 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C61 H66 B F24 P2 Rh'
_chemical_formula_weight         1430.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.347(4)
_cell_angle_beta                 90.717(5)
_cell_angle_gamma                96.597(6)
_cell_formula_units_Z            2
_cell_length_a                   12.8015(10)
_cell_length_b                   12.9012(7)
_cell_length_c                   19.8814(9)
_cell_measurement_reflns_used    8577
_cell_measurement_temperature    150.1(2)
_cell_measurement_theta_max      75.4890
_cell_measurement_theta_min      4.0010
_cell_volume                     3260.5(3)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  31.00   1.00   10.00    --  -41.91  38.00 -60.00   41
  2  ω   -111.00 -10.00   1.00   10.00    --  -41.91 -19.00 150.00  101
  3  ω    -48.00  -7.00   1.00   10.00    --  -41.91  38.00 120.00   41
  4  ω     59.00 119.00   1.00   10.00    --   41.91 178.00  90.00   60
  5  ω     95.00 174.00   1.00   50.00    --  111.00 125.00  30.00   79
  6  ω     41.00  68.00   1.00   50.00    --  111.00 -30.00-180.00   27
  7  ω     46.00  90.00   1.00   50.00    --  111.00 -30.00   0.00   44
  8  ω     42.00  69.00   1.00   50.00    --  111.00 -45.00  60.00   27
  9  ω     38.00  66.00   1.00   50.00    --  111.00 -30.00 120.00   28
 10  ω     54.00 137.00   1.00   50.00    --  111.00 -77.00  60.00   83
 11  ω     33.00 109.00   1.00   50.00    --  111.00 -95.00   0.00   76
 12  ω     67.00  92.00   1.00   50.00    --  111.00-125.00 -60.00   25
 13  ω     45.00  90.00   1.00   50.00    --  111.00 -30.00  60.00   45
 14  ω     83.00 108.00   1.00   50.00    --  111.00-103.00 -56.00   25
 15  ω     45.00  88.00   1.00   50.00    --  111.00 -45.00 150.00   43
 16  ω   -114.00 -21.00   1.00   10.00    --  -41.91 -38.00 -90.00   93
 17  ω    -91.00 -22.00   1.00   10.00    --  -41.91 -38.00 -30.00   69
 18  ω      1.00  33.00   1.00   10.00    --   41.91 -99.00 150.00   32
 19  ω     67.00  96.00   1.00   50.00    --  111.00 -45.00 -30.00   29
 20  ω     88.00 175.00   1.00   50.00    --  111.00  30.00-150.00   87
 21  ω     60.00  88.00   1.00   50.00    --  111.00 -45.00-120.00   28
 22  ω     77.00 115.00   1.00   50.00    --  111.00-125.00-120.00   38
 23  ω     96.00 125.00   1.00   50.00    --  111.00 125.00  60.00   29
 24  ω    151.00 176.00   1.00   50.00    --  111.00 125.00  60.00   25
 25  ω     92.00 118.00   1.00   50.00    --  111.00-125.00 150.00   26
 26  ω     53.00  80.00   1.00   50.00    --  111.00 -30.00-150.00   27
 27  ω     53.00  80.00   1.00   50.00    --  111.00-125.00 -90.00   27
 28  ω     97.00 166.00   1.00   50.00    --  111.00 125.00 150.00   69
 29  ω     93.00 118.00   1.00   50.00    --  111.00-125.00 -60.00   25
 30  ω     40.00 115.00   1.00   50.00    --  111.00 -15.00-120.00   75
 31  ω     36.00  65.00   1.00   10.00    --   41.91 -77.00  90.00   29
 32  ω     85.00 126.00   1.00   10.00    --   41.91 178.00 -30.00   41
 33  ω     54.00  83.00   1.00   50.00    --  111.00 -30.00  30.00   29
 34  ω     37.00  81.00   1.00   50.00    --  111.00 -30.00-150.00   44
 35  ω     61.00  88.00   1.00   50.00    --  111.00-125.00   0.00   27
 36  ω     93.00 118.00   1.00   50.00    --  111.00-125.00   0.00   25
 37  ω     46.00  73.00   1.00   50.00    --  111.00 -30.00  90.00   27
;
_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      -0.1089569000
_diffrn_orient_matrix_UB_12      -0.0637714000
_diffrn_orient_matrix_UB_13      0.0045060000
_diffrn_orient_matrix_UB_21      0.0059009000
_diffrn_orient_matrix_UB_22      0.0111894000
_diffrn_orient_matrix_UB_23      0.0773128000
_diffrn_orient_matrix_UB_31      -0.0526587000
_diffrn_orient_matrix_UB_32      0.1013272000
_diffrn_orient_matrix_UB_33      -0.0033920000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_min         4.449
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81293
_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    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.271
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         29822
_refine_ls_number_restraints     785
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.1003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2905
_refine_ls_wR_factor_ref         0.3209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21988
_reflns_number_total             29822
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01140a3.cif
_cod_data_source_block           260amm19twin
_cod_depositor_comments
'Adding full bibliography for 7126239--7126241.cif.'
_cod_database_code               7126240
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C54 H66 Rh1 B1 F24 P2'
_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   0.638
_shelx_estimated_absorpt_t_min   0.553
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.636(5)
 0.364(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F11-F10 \\sim F11-F12 \\sim F10-F12 \\sim F11A-F10A \\sim F11A-F12A \\sim
F10A-F12A
 with sigma of 0.04
 C45-F11 \\sim C45-F10 \\sim C45-F12 \\sim C45-F11A \\sim C45-F10A \\sim
C45-F12A
 with sigma of 0.02
 F23-F24 \\sim F23-F22 \\sim F24-F22 \\sim F23A-F24A \\sim F23A-F22A \\sim
F24A-F22A
 with sigma of 0.04
 C61-F23 \\sim C61-F24 \\sim C61-F22 \\sim C61-F23A \\sim C61-F24A \\sim
C61-F22A
 with sigma of 0.02
 F6-F4 \\sim F6-F5 \\sim F4-F5 \\sim F6A-F4A \\sim F6A-F5A \\sim F4A-F5A
 with sigma of 0.04
 C37-F6 \\sim C37-F4 \\sim C37-F5 \\sim C37-F6A \\sim C37-F4A \\sim C37-F5A
 with sigma of 0.02
 F8-F9 \\sim F8-F7 \\sim F9-F7 \\sim F8A-F9A \\sim F8A-F7A \\sim F9A-F7A
 with sigma of 0.04
 C44-F8 \\sim C44-F9 \\sim C44-F7 \\sim C44-F8A \\sim C44-F9A \\sim C44-F7A
 with sigma of 0.02
 F18-F17 \\sim F18-F16 \\sim F17-F16 \\sim F18A-F17A \\sim F18A-F16A \\sim
F17A-F16A
 with sigma of 0.04
 C53-F18 \\sim C53-F17 \\sim C53-F16 \\sim C53-F18A \\sim C53-F17A \\sim
C53-F16A
 with sigma of 0.02
 Rh1-C1A \\sim Rh1-C1
 with sigma of 0.02
 Rh1-C2A \\sim Rh1-C2
 with sigma of 0.02
 C1A-C2A \\sim C1-C2
 with sigma of 0.02
 Rh1-C3A \\sim Rh1-C3
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C45 \\sim F10A \\sim F11A \\sim F12A \\sim F10 \\sim F11 \\sim F12: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C61 \\sim F22A \\sim F23A \\sim F24A \\sim F22 \\sim F23 \\sim F24: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C37 \\sim F4A \\sim F5A \\sim F6A \\sim F4 \\sim F5 \\sim F6: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C44 \\sim F7A \\sim F8A \\sim F9A \\sim F7 \\sim F8 \\sim F9: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C53 \\sim F16A \\sim F17A \\sim F18A \\sim F16 \\sim F17 \\sim F18: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C1A \\sim C2A \\sim C3A \\sim C1 \\sim C2 \\sim C3: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C45, F10A, F11A, F12A, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C61, F22A, F23A, F24A, F22, F23, F24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, F4A, F5A, F6A, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, F7A, F8A, F9A, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, F16A, F17A, F18A, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C2A, C3A, C1, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(2)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(5)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(5)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(H3AC)=1-FVAR(6)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=
 FVAR(6)
7.a Ternary CH refined with riding coordinates:
 C6(H6), C12(H12), C18(H18), C24(H24)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B)
7.c Me refined with riding coordinates:
 C3A(H3AA,H3AB,H3AC), C3(H3A,H3B,H3C)
7.d Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C31(H31), C33(H33), C35(H35), C39(H39), C41(H41), C43(H43),
 C47(H47), C49(H49), C51(H51), C55(H55), C57(H57), C59(H59), C2(H2)
7.e X=CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1(H1A,H1B)
;
_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 1.617
_oxdiff_exptl_absorpt_empirical_full_min 0.715
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 -0.31475(5) -0.31375(4) 0.25242(3) 0.0583(2) Uani 1 1 d D . . . .
P1 P -0.20063(16) -0.23579(16) 0.32873(9) 0.0556(5) Uani 1 1 d . . . . .
P2 P -0.23495(16) -0.20005(15) 0.18084(9) 0.0548(5) Uani 1 1 d . . . . .
C4 C -0.1258(7) -0.1151(7) 0.2964(5) 0.065(2) Uani 1 1 d . . . . .
H4A H -0.163183 -0.054001 0.307403 0.078 Uiso 1 1 calc R . . . .
H4B H -0.055207 -0.103960 0.317997 0.078 Uiso 1 1 calc R . . . .
C5 C -0.1150(7) -0.1266(7) 0.2189(4) 0.0621(19) Uani 1 1 d . . . . .
H5A H -0.053336 -0.163708 0.208649 0.075 Uiso 1 1 calc R . . . .
H5B H -0.103327 -0.056552 0.199217 0.075 Uiso 1 1 calc R . . . .
C6 C -0.2616(7) -0.1943(7) 0.4071(4) 0.065(2) Uani 1 1 d . . . . .
H6 H -0.293272 -0.259391 0.428907 0.078 Uiso 1 1 calc R . . . .
C7 C -0.1860(8) -0.1365(8) 0.4586(4) 0.069(2) Uani 1 1 d . . . . .
H7A H -0.153926 -0.070307 0.439474 0.082 Uiso 1 1 calc R . . . .
H7B H -0.128870 -0.179480 0.468930 0.082 Uiso 1 1 calc R . . . .
C8 C -0.2436(9) -0.1126(8) 0.5239(4) 0.074(2) Uani 1 1 d . . . . .
H8A H -0.268366 -0.178984 0.545755 0.089 Uiso 1 1 calc R . . . .
H8B H -0.193813 -0.071028 0.555369 0.089 Uiso 1 1 calc R . . . .
C9 C -0.3366(10) -0.0531(9) 0.5102(5) 0.084(3) Uani 1 1 d . . . . .
H9A H -0.310850 0.017446 0.494452 0.100 Uiso 1 1 calc R . . . .
H9B H -0.375223 -0.044743 0.552391 0.100 Uiso 1 1 calc R . . . .
C10 C -0.4111(9) -0.1093(10) 0.4571(5) 0.081(3) Uani 1 1 d . . . . .
H10A H -0.468489 -0.066349 0.447264 0.098 Uiso 1 1 calc R . . . .
H10B H -0.443064 -0.176566 0.474821 0.098 Uiso 1 1 calc R . . . .
C11 C -0.3528(8) -0.1298(9) 0.3918(5) 0.074(3) Uani 1 1 d . . . . .
H11A H -0.324872 -0.062624 0.372156 0.089 Uiso 1 1 calc R . . . .
H11B H -0.402050 -0.168290 0.358685 0.089 Uiso 1 1 calc R . . . .
C12 C -0.0981(7) -0.3169(7) 0.3571(4) 0.0612(19) Uani 1 1 d . . . . .
H12 H -0.051312 -0.274213 0.390474 0.073 Uiso 1 1 calc R . . . .
C13 C -0.1489(11) -0.4111(12) 0.3923(10) 0.123(7) Uani 1 1 d . . . . .
H13A H -0.198499 -0.452996 0.360846 0.147 Uiso 1 1 calc R . . . .
H13B H -0.189573 -0.388311 0.430855 0.147 Uiso 1 1 calc R . . . .
C14 C -0.0667(12) -0.4787(12) 0.4175(8) 0.115(6) Uani 1 1 d . . . . .
H14A H -0.020418 -0.438810 0.451600 0.138 Uiso 1 1 calc R . . . .
H14B H -0.102261 -0.541350 0.438988 0.138 Uiso 1 1 calc R . . . .
C15 C -0.0017(10) -0.5115(9) 0.3599(7) 0.090(3) Uani 1 1 d . . . . .
H15A H 0.052347 -0.553761 0.377010 0.107 Uiso 1 1 calc R . . . .
H15B H -0.047309 -0.555246 0.327211 0.107 Uiso 1 1 calc R . . . .
C16 C 0.0503(10) -0.4182(11) 0.3259(6) 0.090(3) Uani 1 1 d . . . . .
H16A H 0.091113 -0.441058 0.287435 0.108 Uiso 1 1 calc R . . . .
H16B H 0.100006 -0.377541 0.357857 0.108 Uiso 1 1 calc R . . . .
C17 C -0.0309(9) -0.3480(9) 0.3005(5) 0.078(3) Uani 1 1 d . . . . .
H17A H 0.006197 -0.284698 0.280551 0.094 Uiso 1 1 calc R . . . .
H17B H -0.075977 -0.386041 0.264986 0.094 Uiso 1 1 calc R . . . .
C18 C -0.3160(7) -0.0994(7) 0.1519(4) 0.064(2) Uani 1 1 d . . . . .
H18 H -0.274233 -0.056675 0.118145 0.077 Uiso 1 1 calc R . . . .
C19 C -0.3430(10) -0.0264(9) 0.2074(6) 0.086(3) Uani 1 1 d . . . . .
H19A H -0.277552 0.009618 0.228149 0.104 Uiso 1 1 calc R . . . .
H19B H -0.382371 -0.066598 0.242671 0.104 Uiso 1 1 calc R . . . .
C20 C -0.4111(11) 0.0561(10) 0.1790(8) 0.101(4) Uani 1 1 d . . . . .
H20A H -0.428394 0.103611 0.215972 0.121 Uiso 1 1 calc R . . . .
H20B H -0.370295 0.098310 0.145273 0.121 Uiso 1 1 calc R . . . .
C21 C -0.5108(9) 0.0041(9) 0.1469(6) 0.086(3) Uani 1 1 d . . . . .
H21A H -0.553322 0.057274 0.129456 0.103 Uiso 1 1 calc R . . . .
H21B H -0.552800 -0.037480 0.180417 0.103 Uiso 1 1 calc R . . . .
C22 C -0.4811(13) -0.0659(13) 0.0901(9) 0.132(7) Uani 1 1 d . . . . .
H22A H -0.441044 -0.023467 0.056098 0.158 Uiso 1 1 calc R . . . .
H22B H -0.545473 -0.101737 0.068006 0.158 Uiso 1 1 calc R . . . .
C23 C -0.4131(13) -0.1479(12) 0.1177(10) 0.140(8) Uani 1 1 d . . . . .
H23A H -0.455132 -0.192454 0.149734 0.168 Uiso 1 1 calc R . . . .
H23B H -0.394185 -0.193292 0.079969 0.168 Uiso 1 1 calc R . . . .
C24 C -0.1925(7) -0.2612(6) 0.1022(4) 0.0580(18) Uani 1 1 d . . . . .
H24 H -0.258115 -0.289314 0.076950 0.070 Uiso 1 1 calc R . . . .
C25 C -0.1298(8) -0.1870(7) 0.0558(5) 0.067(2) Uani 1 1 d . . . . .
H25A H -0.062434 -0.159433 0.078138 0.081 Uiso 1 1 calc R . . . .
H25B H -0.169549 -0.127336 0.046584 0.081 Uiso 1 1 calc R . . . .
C26 C -0.1074(8) -0.2422(8) -0.0110(5) 0.073(2) Uani 1 1 d . . . . .
H26A H -0.174257 -0.262171 -0.036019 0.088 Uiso 1 1 calc R . . . .
H26B H -0.061791 -0.193750 -0.038893 0.088 Uiso 1 1 calc R . . . .
C27 C -0.0532(10) -0.3397(9) 0.0016(4) 0.079(3) Uani 1 1 d . . . . .
H27A H -0.045281 -0.376964 -0.041818 0.095 Uiso 1 1 calc R . . . .
H27B H 0.017998 -0.318511 0.020730 0.095 Uiso 1 1 calc R . . . .
C28 C -0.1141(9) -0.4130(8) 0.0491(4) 0.076(3) Uani 1 1 d . . . . .
H28A H -0.074401 -0.472912 0.057924 0.091 Uiso 1 1 calc R . . . .
H28B H -0.182671 -0.440310 0.028261 0.091 Uiso 1 1 calc R . . . .
C29 C -0.1323(8) -0.3549(8) 0.1163(4) 0.071(2) Uani 1 1 d . . . . .
H29A H -0.173117 -0.402884 0.146963 0.086 Uiso 1 1 calc R . . . .
H29B H -0.063799 -0.330467 0.138337 0.086 Uiso 1 1 calc R . . . .
C1A C -0.412(2) -0.411(2) 0.1721(12) 0.102(5) Uani 0.531(19) 1 d D U P A 2
H1AA H -0.355978 -0.452310 0.177054 0.122 Uiso 0.531(19) 1 calc R . P A 2
H1AB H -0.425183 -0.381458 0.129829 0.122 Uiso 0.531(19) 1 calc R . P A 2
C2A C -0.4697(18) -0.394(2) 0.2221(13) 0.105(5) Uani 0.531(19) 1 d D U P A 2
H2A H -0.525255 -0.352330 0.215785 0.126 Uiso 0.531(19) 1 calc R . P A 2
C3A C -0.456(2) -0.434(2) 0.2848(15) 0.108(5) Uani 0.531(19) 1 d D U P A 2
H3AA H -0.508483 -0.411399 0.315364 0.162 Uiso 0.531(19) 1 calc R . P A 2
H3AB H -0.463017 -0.510273 0.281429 0.162 Uiso 0.531(19) 1 calc R . P A 2
H3AC H -0.385115 -0.408180 0.302123 0.162 Uiso 0.531(19) 1 calc R . P A 2
F1 F -0.0297(5) 0.0981(6) 0.4313(4) 0.0939(19) Uani 1 1 d . . . . .
F2 F -0.0490(11) 0.2543(7) 0.4512(5) 0.153(5) Uani 1 1 d . . . . .
F3 F -0.1784(6) 0.1448(9) 0.4086(6) 0.144(5) Uani 1 1 d . . . . .
F13 F 0.2312(7) 0.5033(8) 0.4441(5) 0.125(3) Uani 1 1 d . . . . .
F14 F 0.3557(6) 0.4771(6) 0.5090(3) 0.100(2) Uani 1 1 d . . . . .
F15 F 0.3879(10) 0.5777(6) 0.4294(5) 0.144(4) Uani 1 1 d . . . . .
F19 F 0.4778(6) 0.3547(6) -0.0111(3) 0.097(2) Uani 1 1 d . . . . .
F20 F 0.5015(8) 0.2324(6) 0.0525(5) 0.129(4) Uani 1 1 d . . . . .
F21 F 0.5801(6) 0.3844(10) 0.0720(5) 0.147(4) Uani 1 1 d . . . . .
C30 C 0.1066(6) 0.2387(5) 0.2605(4) 0.0518(16) Uani 1 1 d . . . . .
C31 C 0.0677(6) 0.2109(6) 0.3229(4) 0.0550(17) Uani 1 1 d . . . . .
H31 H 0.115468 0.195219 0.357200 0.066 Uiso 1 1 calc R . . . .
C32 C -0.0404(7) 0.2049(7) 0.3375(5) 0.065(2) Uani 1 1 d . . . . .
C33 C -0.1119(7) 0.2252(8) 0.2883(5) 0.070(2) Uani 1 1 d . . . . .
H33 H -0.184984 0.220261 0.297260 0.084 Uiso 1 1 calc R . . . .
C34 C -0.0742(7) 0.2530(8) 0.2256(5) 0.067(2) Uani 1 1 d . . . . .
C35 C 0.0315(6) 0.2580(6) 0.2118(4) 0.0576(17) Uani 1 1 d . . . . .
H35 H 0.054331 0.275168 0.167702 0.069 Uiso 1 1 calc R . . . .
C36 C -0.0767(8) 0.1765(8) 0.4066(6) 0.079(3) Uani 1 1 d . . . . .
C37 C -0.1488(8) 0.2769(10) 0.1715(6) 0.100(3) Uani 1 1 d D U . . .
C38 C 0.2354(6) 0.1104(6) 0.2232(4) 0.0546(17) Uani 1 1 d . . . . .
C39 C 0.2494(7) 0.0360(7) 0.2714(4) 0.0607(19) Uani 1 1 d . . . . .
H39 H 0.262436 0.058302 0.316875 0.073 Uiso 1 1 calc R . . . .
C40 C 0.2446(8) -0.0707(7) 0.2546(5) 0.072(2) Uani 1 1 d . . . . .
C41 C 0.2236(8) -0.1066(7) 0.1898(5) 0.070(2) Uani 1 1 d . . . . .
H41 H 0.220530 -0.178854 0.178455 0.084 Uiso 1 1 calc R . . . .
C42 C 0.2067(7) -0.0338(6) 0.1407(5) 0.0622(19) Uani 1 1 d . . . . .
C43 C 0.2130(6) 0.0721(6) 0.1577(4) 0.0564(17) Uani 1 1 d . . . . .
H43 H 0.201633 0.119980 0.123556 0.068 Uiso 1 1 calc R . . . .
C44 C 0.2639(12) -0.1440(8) 0.3088(6) 0.114(3) Uani 1 1 d D U . . .
C45 C 0.1884(8) -0.0655(7) 0.0689(6) 0.083(2) Uani 1 1 d D U . . .
C46 C 0.3087(6) 0.2744(6) 0.3080(4) 0.0518(16) Uani 1 1 d . . . . .
C47 C 0.2858(6) 0.3560(6) 0.3501(4) 0.0526(16) Uani 1 1 d . . . . .
H47 H 0.220690 0.383659 0.344566 0.063 Uiso 1 1 calc R . . . .
C48 C 0.3571(7) 0.3988(7) 0.4011(4) 0.0625(19) Uani 1 1 d . . . . .
C49 C 0.4509(7) 0.3582(8) 0.4120(4) 0.068(2) Uani 1 1 d . . . . .
H49 H 0.497481 0.383845 0.447706 0.081 Uiso 1 1 calc R . . . .
C50 C 0.4743(7) 0.2795(7) 0.3694(4) 0.0610(19) Uani 1 1 d . . . . .
C51 C 0.4054(6) 0.2371(6) 0.3191(4) 0.0557(17) Uani 1 1 d . . . . .
H51 H 0.424491 0.181370 0.291543 0.067 Uiso 1 1 calc R . . . .
C52 C 0.3303(9) 0.4888(9) 0.4439(5) 0.079(3) Uani 1 1 d . . . . .
C53 C 0.5793(8) 0.2381(8) 0.3788(5) 0.086(2) Uani 1 1 d D U . . .
C54 C 0.2730(6) 0.3117(5) 0.1835(4) 0.0490(15) Uani 1 1 d . . . . .
C55 C 0.2379(6) 0.4094(6) 0.1743(4) 0.0519(16) Uani 1 1 d . . . . .
H55 H 0.183085 0.429512 0.201780 0.062 Uiso 1 1 calc R . . . .
C56 C 0.2800(7) 0.4770(6) 0.1269(4) 0.0565(17) Uani 1 1 d . . . . .
C57 C 0.3612(7) 0.4523(6) 0.0854(4) 0.0608(18) Uani 1 1 d . . . . .
H57 H 0.389448 0.498476 0.051988 0.073 Uiso 1 1 calc R . . . .
C58 C 0.3985(7) 0.3571(6) 0.0954(4) 0.0580(17) Uani 1 1 d . . . . .
C59 C 0.3574(6) 0.2896(6) 0.1425(4) 0.0512(15) Uani 1 1 d . . . . .
H59 H 0.386410 0.225738 0.147878 0.061 Uiso 1 1 calc R . . . .
C60 C 0.4902(8) 0.3312(8) 0.0531(5) 0.072(2) Uani 1 1 d . . . . .
C61 C 0.2403(8) 0.5820(7) 0.1190(5) 0.079(2) Uani 1 1 d D U . . .
B1 B 0.2314(6) 0.2349(6) 0.2439(4) 0.0524(17) Uani 1 1 d . . . . .
F4A F -0.1239(12) 0.3795(14) 0.1538(11) 0.108(4) Uani 0.56(3) 1 d D U P B 2
F5A F -0.1459(17) 0.223(2) 0.1150(8) 0.120(4) Uani 0.56(3) 1 d D U P B 2
F6A F -0.2498(12) 0.266(2) 0.1892(13) 0.108(4) Uani 0.56(3) 1 d D U P B 2
F7A F 0.3692(19) -0.152(3) 0.311(2) 0.125(5) Uani 0.25(2) 1 d D U P C 2
F8A F 0.217(4) -0.236(2) 0.2867(19) 0.118(5) Uani 0.25(2) 1 d D U P C 2
F9A F 0.244(4) -0.124(3) 0.3724(12) 0.128(5) Uani 0.25(2) 1 d D U P C 2
F10A F 0.2683(17) -0.045(2) 0.0291(14) 0.091(4) Uani 0.44(4) 1 d D U P D 2
F11A F 0.105(2) -0.019(2) 0.0473(19) 0.084(5) Uani 0.44(4) 1 d D U P D 2
F12A F 0.153(2) -0.1698(11) 0.0673(14) 0.088(4) Uani 0.44(4) 1 d D U P D 2
F16A F 0.6046(18) 0.165(2) 0.3360(12) 0.102(4) Uani 0.323(14) 1 d D U P E 2
F17A F 0.600(2) 0.200(2) 0.4375(10) 0.093(4) Uani 0.323(14) 1 d D U P E 2
F18A F 0.6623(14) 0.3137(17) 0.3686(15) 0.100(4) Uani 0.323(14) 1 d D U P E 2
F22A F 0.2515(19) 0.6363(12) 0.1748(9) 0.097(4) Uani 0.384(14) 1 d D U P F 2
F23A F 0.280(2) 0.6330(15) 0.0677(11) 0.097(4) Uani 0.384(14) 1 d D U P F 2
F24A F 0.1373(12) 0.5670(13) 0.1084(12) 0.092(4) Uani 0.384(14) 1 d D U P F 2
F4 F -0.1113(15) 0.338(2) 0.1243(12) 0.112(4) Uani 0.44(3) 1 d D U P B 1
F5 F -0.1740(19) 0.1856(18) 0.1314(13) 0.115(4) Uani 0.44(3) 1 d D U P B 1
F6 F -0.2375(18) 0.302(2) 0.1957(15) 0.107(4) Uani 0.44(3) 1 d D U P B 1
F7 F 0.3508(12) -0.1151(9) 0.3435(7) 0.128(4) Uani 0.75(2) 1 d D U P C 1
F8 F 0.2654(15) -0.2430(7) 0.2893(7) 0.120(4) Uani 0.75(2) 1 d D U P C 1
F9 F 0.1837(15) -0.1452(11) 0.3551(7) 0.128(4) Uani 0.75(2) 1 d D U P C 1
F10 F 0.2618(13) -0.0118(15) 0.0282(9) 0.078(3) Uani 0.56(4) 1 d D U P D 1
F11 F 0.0983(15) -0.0425(18) 0.0387(14) 0.081(4) Uani 0.56(4) 1 d D U P D 1
F12 F 0.198(2) -0.1660(10) 0.0532(9) 0.090(4) Uani 0.56(4) 1 d D U P D 1
F16 F 0.6439(8) 0.2706(12) 0.3314(7) 0.105(3) Uani 0.677(14) 1 d D U P E 1
F17 F 0.5696(8) 0.1341(8) 0.3737(7) 0.099(3) Uani 0.677(14) 1 d D U P E 1
F18 F 0.6221(10) 0.2608(13) 0.4383(6) 0.101(3) Uani 0.677(14) 1 d D U P E 1
F22 F 0.3120(10) 0.6598(7) 0.1428(8) 0.100(3) Uani 0.616(14) 1 d D U P F 1
F23 F 0.2242(13) 0.6055(9) 0.0556(5) 0.093(3) Uani 0.616(14) 1 d D U P F 1
F24 F 0.1513(11) 0.5930(10) 0.1496(8) 0.101(3) Uani 0.616(14) 1 d D U P F 1
C1 C -0.4225(19) -0.4057(19) 0.3243(13) 0.087(5) Uani 0.469(19) 1 d D U P A 1
H1A H -0.467258 -0.353996 0.314498 0.104 Uiso 0.469(19) 1 calc R . P A 1
H1B H -0.397737 -0.412598 0.369016 0.104 Uiso 0.469(19) 1 calc R . P A 1
C2 C -0.395(2) -0.4660(19) 0.2772(14) 0.099(4) Uani 0.469(19) 1 d D U P A 1
H2 H -0.350677 -0.518137 0.286053 0.118 Uiso 0.469(19) 1 calc R . P A 1
C3 C -0.434(3) -0.453(2) 0.2123(16) 0.109(5) Uani 0.469(19) 1 d D U P A 1
H3A H -0.407320 -0.503544 0.181301 0.163 Uiso 0.469(19) 1 calc R . P A 1
H3B H -0.510855 -0.463555 0.212128 0.163 Uiso 0.469(19) 1 calc R . P A 1
H3C H -0.410227 -0.381916 0.197828 0.163 Uiso 0.469(19) 1 calc R . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Rh1 P2 85.04(7) . . ?
P1 Rh1 C1A 171.1(8) . . ?
P1 Rh1 C3A 120.9(7) . . ?
P1 Rh1 C1 97.7(7) . . ?
P1 Rh1 C3 152.9(8) . . ?
P2 Rh1 C1A 95.3(7) . . ?
P2 Rh1 C3A 152.6(7) . . ?
P2 Rh1 C1 167.8(7) . . ?
P2 Rh1 C3 120.3(8) . . ?
C1A Rh1 C3A 60.7(10) . . ?
C2A Rh1 P1 152.4(7) . . ?
C2A Rh1 P2 117.5(7) . . ?
C2A Rh1 C1A 33.0(8) . . ?
C2A Rh1 C3A 35.1(8) . . ?
C1 Rh1 C3 59.9(11) . . ?
C2 Rh1 P1 117.1(8) . . ?
C2 Rh1 P2 152.7(8) . . ?
C2 Rh1 C1 33.5(9) . . ?
C2 Rh1 C3 35.8(8) . . ?
C4 P1 Rh1 112.2(3) . . ?
C6 P1 Rh1 114.2(3) . . ?
C6 P1 C4 105.3(4) . . ?
C6 P1 C12 104.7(3) . . ?
C12 P1 Rh1 114.7(3) . . ?
C12 P1 C4 104.8(4) . . ?
C5 P2 Rh1 111.7(3) . . ?
C18 P2 Rh1 114.8(3) . . ?
C18 P2 C5 105.3(4) . . ?
C24 P2 Rh1 113.9(3) . . ?
C24 P2 C5 106.0(4) . . ?
C24 P2 C18 104.3(3) . . ?
P1 C4 H4A 109.8 . . ?
P1 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 P1 109.3(7) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
C4 C5 P2 110.7(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
P1 C6 H6 106.6 . . ?
C7 C6 P1 115.2(6) . . ?
C7 C6 H6 106.6 . . ?
C7 C6 C11 110.2(8) . . ?
C11 C6 P1 111.0(6) . . ?
C11 C6 H6 106.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 C8 110.9(8) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.6(7) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 C10 111.5(8) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.1(10) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C6 C11 H11A 109.7 . . ?
C6 C11 H11B 109.7 . . ?
C10 C11 C6 109.6(7) . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
P1 C12 H12 107.8 . . ?
C13 C12 P1 109.7(7) . . ?
C13 C12 H12 107.8 . . ?
C17 C12 P1 112.5(6) . . ?
C17 C12 H12 107.8 . . ?
C17 C12 C13 111.1(9) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.2(11) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.3(12) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.3(10) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.4(10) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C12 C17 C16 110.6(8) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
P2 C18 H18 107.5 . . ?
C19 C18 P2 113.3(6) . . ?
C19 C18 H18 107.5 . . ?
C23 C18 P2 110.9(8) . . ?
C23 C18 H18 107.5 . . ?
C23 C18 C19 109.9(10) . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C18 C19 C20 110.2(9) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.0(11) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
C20 C21 C22 107.8(10) . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C21 C22 C23 109.9(12) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C18 C23 C22 112.4(13) . . ?
C18 C23 H23A 109.1 . . ?
C18 C23 H23B 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
P2 C24 H24 106.6 . . ?
C25 C24 P2 114.8(6) . . ?
C25 C24 H24 106.6 . . ?
C25 C24 C29 109.9(7) . . ?
C29 C24 P2 111.8(5) . . ?
C29 C24 H24 106.6 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.1(8) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.9(7) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 112.3(8) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C29 110.1(9) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C24 C29 C28 109.4(7) . . ?
C24 C29 H29A 109.8 . . ?
C24 C29 H29B 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
Rh1 C1A H1AA 80.5 . . ?
Rh1 C1A H1AB 120.1 . . ?
H1AA C1A H1AB 120.0 . . ?
C2A C1A Rh1 70.4(13) . . ?
C2A C1A H1AA 120.0 . . ?
C2A C1A H1AB 120.0 . . ?
Rh1 C2A H2A 117.3 . . ?
C1A C2A Rh1 76.6(13) . . ?
C1A C2A H2A 118.3 . . ?
C1A C2A C3A 123(3) . . ?
C3A C2A Rh1 78.2(13) . . ?
C3A C2A H2A 118.3 . . ?
Rh1 C3A H3AA 119.7 . . ?
Rh1 C3A H3AB 129.1 . . ?
Rh1 C3A H3AC 43.0 . . ?
C2A C3A Rh1 66.7(12) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C31 C30 C35 115.9(7) . . ?
C31 C30 B1 120.5(7) . . ?
C35 C30 B1 123.2(7) . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.3(8) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C36 119.4(9) . . ?
C33 C32 C31 120.2(8) . . ?
C33 C32 C36 120.4(9) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 C32 118.2(8) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 C37 119.7(9) . . ?
C35 C34 C33 121.2(9) . . ?
C35 C34 C37 119.1(9) . . ?
C30 C35 H35 118.9 . . ?
C34 C35 C30 122.3(8) . . ?
C34 C35 H35 118.9 . . ?
F1 C36 F2 102.8(11) . . ?
F1 C36 C32 112.5(8) . . ?
F2 C36 C32 111.3(9) . . ?
F3 C36 F1 105.2(9) . . ?
F3 C36 F2 111.6(10) . . ?
F3 C36 C32 112.9(11) . . ?
F4A C37 C34 108.5(11) . . ?
F5A C37 C34 116.0(12) . . ?
F5A C37 F4A 104.9(13) . . ?
F5A C37 F6A 105.3(14) . . ?
F6A C37 C34 114.4(14) . . ?
F6A C37 F4A 107.2(14) . . ?
F4 C37 C34 117.2(12) . . ?
F4 C37 F5 97.9(15) . . ?
F4 C37 F6 113.1(18) . . ?
F5 C37 C34 107.9(14) . . ?
F6 C37 C34 112.2(17) . . ?
F6 C37 F5 106.8(16) . . ?
C39 C38 C43 116.1(8) . . ?
C39 C38 B1 122.0(7) . . ?
C43 C38 B1 121.5(7) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(9) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C44 118.4(10) . . ?
C41 C40 C39 121.0(9) . . ?
C41 C40 C44 120.7(9) . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.2(9) . . ?
C42 C41 H41 120.9 . . ?
C41 C42 C45 121.6(8) . . ?
C43 C42 C41 120.4(9) . . ?
C43 C42 C45 117.9(8) . . ?
C38 C43 H43 118.8 . . ?
C42 C43 C38 122.3(8) . . ?
C42 C43 H43 118.8 . . ?
F7A C44 C40 107.4(16) . . ?
F8A C44 C40 105(2) . . ?
F8A C44 F7A 107(2) . . ?
F9A C44 C40 122(2) . . ?
F9A C44 F7A 102(2) . . ?
F9A C44 F8A 113(2) . . ?
F7 C44 C40 113.0(11) . . ?
F7 C44 F8 107.7(12) . . ?
F7 C44 F9 105.2(12) . . ?
F8 C44 C40 115.8(12) . . ?
F8 C44 F9 105.3(13) . . ?
F9 C44 C40 109.1(11) . . ?
F10A C45 C42 116.2(15) . . ?
F10A C45 F11A 111(2) . . ?
F10A C45 F12A 111.4(14) . . ?
F11A C45 C42 106.8(17) . . ?
F11A C45 F12A 103.8(15) . . ?
F12A C45 C42 106.9(13) . . ?
F10 C45 C42 111.3(11) . . ?
F11 C45 C42 117.9(14) . . ?
F11 C45 F10 99.8(15) . . ?
F12 C45 C42 115.9(11) . . ?
F12 C45 F10 102.9(12) . . ?
F12 C45 F11 107.0(13) . . ?
C47 C46 C51 116.2(8) . . ?
C47 C46 B1 120.8(6) . . ?
C51 C46 B1 122.6(7) . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.6(7) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C52 119.6(8) . . ?
C49 C48 C47 120.7(8) . . ?
C49 C48 C52 119.7(9) . . ?
C48 C49 H49 121.3 . . ?
C50 C49 C48 117.5(8) . . ?
C50 C49 H49 121.3 . . ?
C49 C50 C51 122.4(7) . . ?
C49 C50 C53 117.8(8) . . ?
C51 C50 C53 119.8(8) . . ?
C46 C51 H51 119.2 . . ?
C50 C51 C46 121.5(7) . . ?
C50 C51 H51 119.2 . . ?
F13 C52 F14 104.8(9) . . ?
F13 C52 F15 109.4(11) . . ?
F13 C52 C48 115.5(9) . . ?
F14 C52 C48 111.4(8) . . ?
F15 C52 F14 102.3(10) . . ?
F15 C52 C48 112.4(9) . . ?
F16A C53 C50 118.3(12) . . ?
F16A C53 F18A 99.5(16) . . ?
F17A C53 C50 117.6(12) . . ?
F17A C53 F16A 102.8(16) . . ?
F17A C53 F18A 104.4(17) . . ?
F18A C53 C50 111.9(11) . . ?
F16 C53 C50 110.7(8) . . ?
F16 C53 F17 105.4(10) . . ?
F16 C53 F18 110.7(12) . . ?
F17 C53 C50 111.4(9) . . ?
F18 C53 C50 113.2(9) . . ?
F18 C53 F17 105.0(10) . . ?
C55 C54 C59 115.3(7) . . ?
C55 C54 B1 122.8(6) . . ?
C59 C54 B1 121.4(6) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.1(7) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C57 121.6(6) . . ?
C55 C56 C61 120.4(7) . . ?
C57 C56 C61 118.0(7) . . ?
C56 C57 H57 121.7 . . ?
C58 C57 C56 116.7(7) . . ?
C58 C57 H57 121.7 . . ?
C57 C58 C60 117.3(8) . . ?
C59 C58 C57 122.1(7) . . ?
C59 C58 C60 120.5(7) . . ?
C54 C59 H59 119.0 . . ?
C58 C59 C54 122.1(6) . . ?
C58 C59 H59 119.0 . . ?
F19 C60 C58 112.0(8) . . ?
F20 C60 F19 105.4(9) . . ?
F20 C60 F21 108.5(11) . . ?
F20 C60 C58 112.6(8) . . ?
F21 C60 F19 104.8(9) . . ?
F21 C60 C58 113.0(9) . . ?
F22A C61 C56 110.8(9) . . ?
F22A C61 F23A 112.9(15) . . ?
F22A C61 F24A 104.3(14) . . ?
F23A C61 C56 113.5(11) . . ?
F23A C61 F24A 106.3(15) . . ?
F24A C61 C56 108.5(10) . . ?
F22 C61 C56 110.9(8) . . ?
F23 C61 C56 113.5(8) . . ?
F23 C61 F22 104.5(10) . . ?
F24 C61 C56 115.1(8) . . ?
F24 C61 F22 106.8(11) . . ?
F24 C61 F23 105.4(10) . . ?
C30 B1 C38 102.5(5) . . ?
C46 B1 C30 112.5(6) . . ?
C46 B1 C38 112.8(6) . . ?
C54 B1 C30 113.2(6) . . ?
C54 B1 C38 112.1(6) . . ?
C54 B1 C46 104.1(6) . . ?
Rh1 C1 H1A 82.7 . . ?
Rh1 C1 H1B 118.0 . . ?
H1A C1 H1B 120.0 . . ?
C2 C1 Rh1 70.0(12) . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
Rh1 C2 H2 115.1 . . ?
C1 C2 Rh1 76.6(12) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 118(3) . . ?
C3 C2 Rh1 78.1(14) . . ?
C3 C2 H2 121.1 . . ?
Rh1 C3 H3A 117.5 . . ?
Rh1 C3 H3B 131.4 . . ?
Rh1 C3 H3C 44.0 . . ?
C2 C3 Rh1 66.1(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 2.232(2) . ?
Rh1 P2 2.238(2) . ?
Rh1 C1A 2.273(19) . ?
Rh1 C2A 2.201(18) . ?
Rh1 C3A 2.34(2) . ?
Rh1 C1 2.259(16) . ?
Rh1 C2 2.18(2) . ?
Rh1 C3 2.33(2) . ?
P1 C4 1.863(10) . ?
P1 C6 1.847(8) . ?
P1 C12 1.860(7) . ?
P2 C5 1.852(9) . ?
P2 C18 1.850(7) . ?
P2 C24 1.849(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.553(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C7 1.521(15) . ?
C6 C11 1.540(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.544(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.527(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.538(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.504(16) . ?
C12 C17 1.500(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.504(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.489(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.543(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C19 1.504(12) . ?
C18 C23 1.476(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.562(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.50(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.510(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.550(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 1.0000 . ?
C24 C25 1.516(13) . ?
C24 C29 1.536(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.538(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.528(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.512(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.549(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C1A H1AA 0.9500 . ?
C1A H1AB 0.9500 . ?
C1A C2A 1.27(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.38(3) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
F1 C36 1.334(11) . ?
F2 C36 1.337(17) . ?
F3 C36 1.320(14) . ?
F13 C52 1.303(13) . ?
F14 C52 1.348(13) . ?
F15 C52 1.329(16) . ?
F19 C60 1.329(13) . ?
F20 C60 1.299(12) . ?
F21 C60 1.317(15) . ?
C30 C31 1.383(11) . ?
C30 C35 1.403(12) . ?
C30 B1 1.641(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.411(12) . ?
C32 C33 1.382(14) . ?
C32 C36 1.497(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(14) . ?
C34 C35 1.379(12) . ?
C34 C37 1.491(16) . ?
C35 H35 0.9500 . ?
C37 F4A 1.380(17) . ?
C37 F5A 1.313(17) . ?
C37 F6A 1.337(16) . ?
C37 F4 1.302(17) . ?
C37 F5 1.410(18) . ?
C37 F6 1.312(18) . ?
C38 C39 1.395(11) . ?
C38 C43 1.397(12) . ?
C38 B1 1.656(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(13) . ?
C40 C41 1.373(16) . ?
C40 C44 1.486(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(14) . ?
C42 C43 1.393(12) . ?
C42 C45 1.484(15) . ?
C43 H43 0.9500 . ?
C44 F7A 1.36(2) . ?
C44 F8A 1.33(2) . ?
C44 F9A 1.32(2) . ?
C44 F7 1.315(16) . ?
C44 F8 1.329(14) . ?
C44 F9 1.386(16) . ?
C45 F10A 1.307(19) . ?
C45 F11A 1.355(18) . ?
C45 F12A 1.371(16) . ?
C45 F10 1.383(16) . ?
C45 F11 1.360(17) . ?
C45 F12 1.347(15) . ?
C46 C47 1.390(11) . ?
C46 C51 1.396(10) . ?
C46 B1 1.639(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.413(13) . ?
C48 C49 1.382(12) . ?
C48 C52 1.497(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.368(13) . ?
C50 C51 1.384(13) . ?
C50 C53 1.514(11) . ?
C51 H51 0.9500 . ?
C53 F16A 1.330(17) . ?
C53 F17A 1.310(17) . ?
C53 F18A 1.378(19) . ?
C53 F16 1.306(13) . ?
C53 F17 1.335(14) . ?
C53 F18 1.310(13) . ?
C54 C55 1.401(9) . ?
C54 C59 1.413(10) . ?
C54 B1 1.630(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(12) . ?
C56 C57 1.394(11) . ?
C56 C61 1.512(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(11) . ?
C58 C59 1.361(12) . ?
C58 C60 1.516(11) . ?
C59 H59 0.9500 . ?
C61 F22A 1.294(16) . ?
C61 F23A 1.303(17) . ?
C61 F24A 1.325(16) . ?
C61 F22 1.352(14) . ?
C61 F23 1.323(13) . ?
C61 F24 1.319(13) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.28(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.40(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 C4 C5 -29.4(6) . . . . ?
Rh1 P1 C6 C7 -177.3(5) . . . . ?
Rh1 P1 C6 C11 -51.1(8) . . . . ?
Rh1 P1 C12 C13 -63.6(10) . . . . ?
Rh1 P1 C12 C17 60.7(9) . . . . ?
Rh1 P2 C5 C4 -29.3(5) . . . . ?
Rh1 P2 C18 C19 65.2(9) . . . . ?
Rh1 P2 C18 C23 -59.0(11) . . . . ?
Rh1 P2 C24 C25 -174.8(5) . . . . ?
Rh1 P2 C24 C29 -48.6(8) . . . . ?
Rh1 C1A C2A C3A -66(2) . . . . ?
Rh1 C1 C2 C3 -69(2) . . . . ?
P1 C4 C5 P2 35.7(6) . . . . ?
P1 C6 C7 C8 -175.9(6) . . . . ?
P1 C6 C11 C10 172.4(8) . . . . ?
P1 C12 C13 C14 -178.9(12) . . . . ?
P1 C12 C17 C16 -178.0(9) . . . . ?
P2 C18 C19 C20 179.9(9) . . . . ?
P2 C18 C23 C22 -177.6(13) . . . . ?
P2 C24 C25 C26 -174.5(6) . . . . ?
P2 C24 C29 C28 171.3(8) . . . . ?
C4 P1 C6 C7 -53.7(7) . . . . ?
C4 P1 C6 C11 72.4(8) . . . . ?
C4 P1 C12 C13 173.0(10) . . . . ?
C4 P1 C12 C17 -62.8(9) . . . . ?
C5 P2 C18 C19 -58.1(9) . . . . ?
C5 P2 C18 C23 177.7(11) . . . . ?
C5 P2 C24 C25 -51.6(7) . . . . ?
C5 P2 C24 C29 74.6(8) . . . . ?
C6 P1 C4 C5 -154.2(5) . . . . ?
C6 P1 C12 C13 62.4(11) . . . . ?
C6 P1 C12 C17 -173.4(8) . . . . ?
C6 C7 C8 C9 -55.3(12) . . . . ?
C7 C6 C11 C10 -58.8(12) . . . . ?
C7 C8 C9 C10 53.9(13) . . . . ?
C8 C9 C10 C11 -55.6(12) . . . . ?
C9 C10 C11 C6 57.6(12) . . . . ?
C11 C6 C7 C8 57.6(10) . . . . ?
C12 P1 C4 C5 95.6(6) . . . . ?
C12 P1 C6 C7 56.5(7) . . . . ?
C12 P1 C6 C11 -177.4(8) . . . . ?
C12 C13 C14 C15 -57(2) . . . . ?
C13 C12 C17 C16 -54.6(15) . . . . ?
C13 C14 C15 C16 57.9(18) . . . . ?
C14 C15 C16 C17 -57.4(15) . . . . ?
C15 C16 C17 C12 55.9(15) . . . . ?
C17 C12 C13 C14 56.0(18) . . . . ?
C18 P2 C5 C4 96.0(6) . . . . ?
C18 P2 C24 C25 59.3(7) . . . . ?
C18 P2 C24 C29 -174.5(7) . . . . ?
C18 C19 C20 C21 59.0(16) . . . . ?
C19 C18 C23 C22 56.2(19) . . . . ?
C19 C20 C21 C22 -60.2(15) . . . . ?
C20 C21 C22 C23 59.0(19) . . . . ?
C21 C22 C23 C18 -59(2) . . . . ?
C23 C18 C19 C20 -55.4(16) . . . . ?
C24 P2 C5 C4 -153.9(5) . . . . ?
C24 P2 C18 C19 -169.5(9) . . . . ?
C24 P2 C18 C23 66.3(11) . . . . ?
C24 C25 C26 C27 -54.8(12) . . . . ?
C25 C24 C29 C28 -59.9(11) . . . . ?
C25 C26 C27 C28 54.0(13) . . . . ?
C26 C27 C28 C29 -56.1(12) . . . . ?
C27 C28 C29 C24 58.5(11) . . . . ?
C29 C24 C25 C26 58.4(10) . . . . ?
C1A C2A C3A Rh1 65(2) . . . . ?
C30 C31 C32 C33 1.3(13) . . . . ?
C30 C31 C32 C36 -178.6(8) . . . . ?
C31 C30 C35 C34 2.1(11) . . . . ?
C31 C30 B1 C38 82.7(8) . . . . ?
C31 C30 B1 C46 -38.8(9) . . . . ?
C31 C30 B1 C54 -156.4(7) . . . . ?
C31 C32 C33 C34 -1.1(14) . . . . ?
C31 C32 C36 F1 -43.0(14) . . . . ?
C31 C32 C36 F2 71.8(12) . . . . ?
C31 C32 C36 F3 -161.8(9) . . . . ?
C32 C33 C34 C35 1.5(15) . . . . ?
C32 C33 C34 C37 -179.2(9) . . . . ?
C33 C32 C36 F1 137.1(10) . . . . ?
C33 C32 C36 F2 -108.1(12) . . . . ?
C33 C32 C36 F3 18.3(14) . . . . ?
C33 C34 C35 C30 -2.0(14) . . . . ?
C33 C34 C37 F4A 117.6(14) . . . . ?
C33 C34 C37 F5A -124.8(16) . . . . ?
C33 C34 C37 F6A -2(2) . . . . ?
C33 C34 C37 F4 155(2) . . . . ?
C33 C34 C37 F5 -96.0(16) . . . . ?
C33 C34 C37 F6 21(2) . . . . ?
C35 C30 C31 C32 -1.7(11) . . . . ?
C35 C30 B1 C38 -89.8(8) . . . . ?
C35 C30 B1 C46 148.7(7) . . . . ?
C35 C30 B1 C54 31.1(10) . . . . ?
C35 C34 C37 F4A -63.0(15) . . . . ?
C35 C34 C37 F5A 54.6(18) . . . . ?
C35 C34 C37 F6A 177.5(15) . . . . ?
C35 C34 C37 F4 -26(2) . . . . ?
C35 C34 C37 F5 83.3(15) . . . . ?
C35 C34 C37 F6 -159.2(17) . . . . ?
C36 C32 C33 C34 178.8(9) . . . . ?
C37 C34 C35 C30 178.6(9) . . . . ?
C38 C39 C40 C41 -1.5(15) . . . . ?
C38 C39 C40 C44 178.0(9) . . . . ?
C39 C38 C43 C42 -1.2(12) . . . . ?
C39 C38 B1 C30 -87.1(9) . . . . ?
C39 C38 B1 C46 34.1(10) . . . . ?
C39 C38 B1 C54 151.2(7) . . . . ?
C39 C40 C41 C42 -0.1(15) . . . . ?
C39 C40 C44 F7A -90(2) . . . . ?
C39 C40 C44 F8A 157(2) . . . . ?
C39 C40 C44 F9A 27(3) . . . . ?
C39 C40 C44 F7 -50.8(15) . . . . ?
C39 C40 C44 F8 -175.7(14) . . . . ?
C39 C40 C44 F9 65.9(15) . . . . ?
C40 C41 C42 C43 1.0(14) . . . . ?
C40 C41 C42 C45 177.1(9) . . . . ?
C41 C40 C44 F7A 90(2) . . . . ?
C41 C40 C44 F8A -23(3) . . . . ?
C41 C40 C44 F9A -153(3) . . . . ?
C41 C40 C44 F7 128.7(13) . . . . ?
C41 C40 C44 F8 4(2) . . . . ?
C41 C40 C44 F9 -114.6(13) . . . . ?
C41 C42 C43 C38 -0.3(13) . . . . ?
C41 C42 C45 F10A -102.5(17) . . . . ?
C41 C42 C45 F11A 133.2(18) . . . . ?
C41 C42 C45 F12A 22.6(16) . . . . ?
C41 C42 C45 F10 -122.5(12) . . . . ?
C41 C42 C45 F11 123.1(15) . . . . ?
C41 C42 C45 F12 -5.5(19) . . . . ?
C43 C38 C39 C40 2.1(12) . . . . ?
C43 C38 B1 C30 85.4(8) . . . . ?
C43 C38 B1 C46 -153.4(7) . . . . ?
C43 C38 B1 C54 -36.3(10) . . . . ?
C43 C42 C45 F10A 73.7(17) . . . . ?
C43 C42 C45 F11A -50.6(19) . . . . ?
C43 C42 C45 F12A -161.2(14) . . . . ?
C43 C42 C45 F10 53.7(13) . . . . ?
C43 C42 C45 F11 -60.7(17) . . . . ?
C43 C42 C45 F12 170.7(15) . . . . ?
C44 C40 C41 C42 -179.6(10) . . . . ?
C45 C42 C43 C38 -176.6(8) . . . . ?
C46 C47 C48 C49 -2.2(13) . . . . ?
C46 C47 C48 C52 178.2(9) . . . . ?
C47 C46 C51 C50 0.0(12) . . . . ?
C47 C46 B1 C30 -37.0(9) . . . . ?
C47 C46 B1 C38 -152.3(7) . . . . ?
C47 C46 B1 C54 85.9(8) . . . . ?
C47 C48 C49 C50 3.6(14) . . . . ?
C47 C48 C52 F13 18.5(15) . . . . ?
C47 C48 C52 F14 137.9(9) . . . . ?
C47 C48 C52 F15 -108.0(12) . . . . ?
C48 C49 C50 C51 -3.4(14) . . . . ?
C48 C49 C50 C53 177.0(9) . . . . ?
C49 C48 C52 F13 -161.2(11) . . . . ?
C49 C48 C52 F14 -41.7(14) . . . . ?
C49 C48 C52 F15 72.4(14) . . . . ?
C49 C50 C51 C46 1.6(14) . . . . ?
C49 C50 C53 F16A -177.4(18) . . . . ?
C49 C50 C53 F17A 58(2) . . . . ?
C49 C50 C53 F18A -62.6(17) . . . . ?
C49 C50 C53 F16 -105.9(13) . . . . ?
C49 C50 C53 F17 137.1(11) . . . . ?
C49 C50 C53 F18 19.0(16) . . . . ?
C51 C46 C47 C48 0.3(12) . . . . ?
C51 C46 B1 C30 150.3(7) . . . . ?
C51 C46 B1 C38 34.9(10) . . . . ?
C51 C46 B1 C54 -86.8(8) . . . . ?
C51 C50 C53 F16A 3(2) . . . . ?
C51 C50 C53 F17A -121.4(19) . . . . ?
C51 C50 C53 F18A 117.8(16) . . . . ?
C51 C50 C53 F16 74.5(14) . . . . ?
C51 C50 C53 F17 -42.5(13) . . . . ?
C51 C50 C53 F18 -160.6(12) . . . . ?
C52 C48 C49 C50 -176.7(9) . . . . ?
C53 C50 C51 C46 -178.8(8) . . . . ?
C54 C55 C56 C57 -0.5(13) . . . . ?
C54 C55 C56 C61 -179.5(8) . . . . ?
C55 C54 C59 C58 -2.6(12) . . . . ?
C55 C54 B1 C30 36.2(10) . . . . ?
C55 C54 B1 C38 151.6(7) . . . . ?
C55 C54 B1 C46 -86.2(8) . . . . ?
C55 C56 C57 C58 -1.3(13) . . . . ?
C55 C56 C61 F22A 58.5(17) . . . . ?
C55 C56 C61 F23A -173.3(16) . . . . ?
C55 C56 C61 F24A -55.4(15) . . . . ?
C55 C56 C61 F22 107.7(12) . . . . ?
C55 C56 C61 F23 -135.0(12) . . . . ?
C55 C56 C61 F24 -13.6(15) . . . . ?
C56 C57 C58 C59 1.1(14) . . . . ?
C56 C57 C58 C60 -177.2(9) . . . . ?
C57 C56 C61 F22A -120.5(15) . . . . ?
C57 C56 C61 F23A 7.7(19) . . . . ?
C57 C56 C61 F24A 125.6(14) . . . . ?
C57 C56 C61 F22 -71.3(13) . . . . ?
C57 C56 C61 F23 45.9(14) . . . . ?
C57 C56 C61 F24 167.4(12) . . . . ?
C57 C58 C59 C54 0.9(14) . . . . ?
C57 C58 C60 F19 -44.3(12) . . . . ?
C57 C58 C60 F20 -162.9(10) . . . . ?
C57 C58 C60 F21 73.8(13) . . . . ?
C59 C54 C55 C56 2.4(12) . . . . ?
C59 C54 B1 C30 -152.3(7) . . . . ?
C59 C54 B1 C38 -36.9(10) . . . . ?
C59 C54 B1 C46 85.3(8) . . . . ?
C59 C58 C60 F19 137.5(9) . . . . ?
C59 C58 C60 F20 18.8(15) . . . . ?
C59 C58 C60 F21 -104.5(12) . . . . ?
C60 C58 C59 C54 179.1(8) . . . . ?
C61 C56 C57 C58 177.8(8) . . . . ?
B1 C30 C31 C32 -174.7(7) . . . . ?
B1 C30 C35 C34 174.9(8) . . . . ?
B1 C38 C39 C40 174.9(8) . . . . ?
B1 C38 C43 C42 -174.1(7) . . . . ?
B1 C46 C47 C48 -172.9(7) . . . . ?
B1 C46 C51 C50 173.0(7) . . . . ?
B1 C54 C55 C56 174.4(8) . . . . ?
B1 C54 C59 C58 -174.7(8) . . . . ?
C1 C2 C3 Rh1 67.7(19) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.636(5)
2 0.364(5)
