#------------------------------------------------------------------------------
#$Date: 2021-05-26 04:14:08 +0300 (Wed, 26 May 2021) $
#$Revision: 265490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/28/1562854.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_1562854
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         'C55 H60 O P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C87 H72 B F24 O P2 Rh'
_chemical_formula_weight         1765.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 113.5620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.43890(10)
_cell_length_b                   18.04470(10)
_cell_length_c                   24.4986(2)
_cell_measurement_reflns_used    61283
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      76.1560
_cell_measurement_theta_min      3.6610
_cell_volume                     8282.12(11)
_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 2018/2 (Sheldrick, 2018)'
_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    -44.00  23.00   1.00    2.40    --  -42.66  38.00 -60.00   67
  2  ω   -109.00 -21.00   1.00    2.40    --  -42.66 -38.00 150.00   88
  3  ω     14.00  65.00   1.00    2.40    --   42.66 -38.00  30.00   51
  4  ω    -30.00   6.00   1.00    2.40    --   42.66 -38.00  30.00   36
  5  ω     92.00 171.00   1.00    9.57    --  111.00  45.00 -90.00   79
  6  ω     48.00 100.00   1.00    9.57    --  111.00 -95.00 120.00   52
  7  ω     45.00  86.00   1.00    9.57    --  111.00 -30.00 -60.00   41
  8  ω     47.00 132.00   1.00    9.57    --  111.00 -61.00 -30.00   85
  9  ω    111.00 138.00   1.00    9.57    --  111.00  15.00-150.00   27
 10  ω     61.00 115.00   1.00    9.57    --  111.00-125.00 -60.00   54
 11  ω     33.00  74.00   1.00    9.57    --  111.00 -95.00 150.00   41
 12  ω     58.00  88.00   1.00    9.57    --  111.00 -30.00-150.00   30
 13  ω     75.00 112.00   1.00    9.57    --  111.00-125.00-120.00   37
 14  ω     82.00 107.00   1.00    9.57    --  111.00  15.00-150.00   25
 15  ω     42.00  79.00   1.00    9.57    --  111.00 -45.00 150.00   37
 16  ω    142.00 168.00   1.00    9.57    --  111.00  15.00-150.00   26
 17  ω     45.00  82.00   1.00    9.57    --  111.00 -45.00-180.00   37
 18  ω     91.00 131.00   1.00    9.57    --  111.00  61.00  90.00   40
 19  ω     93.00 175.00   1.00    9.57    --  111.00  30.00-120.00   82
 20  ω     -5.00  29.00   1.00    2.40    --  -42.66  38.00 -30.00   34
 21  ω     59.00 125.00   1.00    2.40    --   42.66 178.00  90.00   66
 22  ω     15.00  41.00   1.00    2.40    --   42.66 -38.00   0.00   26
 23  ω    -29.00  -4.00   1.00    2.40    --   42.66 -38.00   0.00   25
 24  ω     90.00 129.00   1.00    2.40    --   42.66 178.00 -90.00   39
 25  ω     92.00 118.00   1.00    9.57    --  111.00-125.00   0.00   26
 26  ω     41.00  75.00   1.00    9.57    --  111.00-125.00   0.00   34
 27  ω     55.00  82.00   1.00    9.57    --  111.00 -45.00 -90.00   27
 28  ω     43.00  95.00   1.00    9.57    --  111.00-125.00 120.00   52
 29  ω     57.00  83.00   1.00    9.57    --  111.00-125.00 150.00   26
 30  ω     52.00  87.00   1.00    9.57    --  111.00 -77.00-150.00   35
 31  ω     91.00 140.00   1.00    9.57    --  111.00 -77.00-150.00   49
 32  ω     93.00 118.00   1.00    9.57    --  111.00-125.00-120.00   25
 33  ω    116.00 142.00   1.00    9.57    --  111.00 -77.00 -60.00   26
 34  ω    129.00 155.00   1.00    9.57    --  111.00 125.00 -60.00   26
 35  ω     70.00  96.00   1.00    9.57    --  111.00 -45.00  90.00   26
 36  ω     42.00  68.00   1.00    9.57    --  111.00 -45.00  90.00   26
 37  ω     86.00 112.00   1.00    9.57    --  111.00-125.00  90.00   26
 38  ω     85.00 125.00   1.00    9.57    --  111.00  15.00  60.00   40
 39  ω     93.00 118.00   1.00    9.57    --  111.00-125.00 150.00   25
 40  ω     83.00 115.00   1.00    9.57    --  111.00-125.00-150.00   32
 41  ω     95.00 121.00   1.00    9.57    --  111.00 125.00   0.00   26
 42  ω    153.00 178.00   1.00    9.57    --  111.00 125.00   0.00   25
 43  ω    128.00 156.00   1.00    9.57    --  111.00 125.00  60.00   28
 44  ω     40.00  99.00   1.00    9.57    --  111.00-125.00  30.00   59
 45  ω    107.00 177.00   1.00    9.57    --  111.00  15.00 -30.00   70
 46  ω     39.00  70.00   1.00    9.57    --  111.00-125.00  90.00   31
 47  ω     86.00 118.00   1.00    9.57    --  111.00-125.00  60.00   32
 48  ω     40.00  85.00   1.00    9.57    --  111.00 -30.00  90.00   45
 49  ω      2.00  27.00   1.00    2.40    --   38.00  90.00-160.20   25
 50  ω    -52.00 -25.00   1.00    2.40    --  -42.66 -38.00  60.00   27
 51  ω    -73.00 -14.00   1.00    2.40    --  -42.66 -19.00-180.00   59
 52  ω    -53.00 -16.00   1.00    2.40    --  -42.66 -57.00  30.00   37
 53  ω   -109.00 -16.00   1.00    2.40    --  -42.66 -57.00 -60.00   93
 54  ω   -112.00 -57.00   1.00    2.40    --  -42.66 -57.00  30.00   55
 55  ω     79.00 126.00   1.00    2.40    --   42.66-178.00   0.00   47
 56  ω     17.00  42.00   1.00    2.40    --   50.00  82.00  48.16   25
 57  ω     18.00  43.00   1.00    2.40    --   50.00  81.00 163.08   25
 58  ω     18.00  43.00   1.00    2.40    --   50.00  81.00-144.11   25
 59  ω     17.00  42.00   1.00    2.40    --   50.00  82.00 -78.23   25
 60  ω     18.00  43.00   1.00    2.40    --   50.00  81.00 -11.51   25
 61  ω     19.00  45.00   1.00    2.40    --   50.00  81.00 105.40   26
 62  ω     33.00  59.00   1.00    2.40    --   62.00  77.00 121.74   26
 63  ω     32.00  57.00   1.00    2.40    --   62.00  76.00-113.14   25
 64  ω     39.00  65.00   1.00    2.40    --   70.00  75.00 155.57   26
 65  ω     39.00  65.00   1.00    2.40    --   70.00  76.00-169.45   26
 66  ω     39.00  65.00   1.00    2.40    --   70.00  76.00  54.97   26
 67  ω     40.00  65.00   1.00    2.40    --   70.00  76.00 -98.27   25
 68  ω     43.00  69.00   1.00    2.40    --   74.00  77.00  70.74   26
 69  ω     43.00  69.00   1.00    2.40    --   74.00  77.00 113.15   26
 70  ω     43.00  69.00   1.00    2.40    --   74.00  77.00 -11.14   26
 71  ω     43.00  69.00   1.00    2.40    --   74.00  77.00  12.27   26
 72  ω    107.00 148.00   1.00    2.40    --   74.00  77.00 -67.80   41
 73  ω     43.00  69.00   1.00    2.40    --   74.00  75.00 -29.26   26
 74  ω     43.00  68.00   1.00    2.40    --   74.00  75.00-141.51   25
 75  ω     43.00  69.00   1.00    2.40    --   74.00  77.00 -67.80   26
 76  ω     43.00  68.00   1.00    2.40    --   74.00  77.00 -86.15   25
 77  ω     48.00  74.00   1.00    9.57    --   78.00  70.00  -3.37   26
 78  ω     55.00  81.00   1.00    9.57    --   82.00  60.00  98.33   26
 79  ω     57.00  82.00   1.00    9.57    --   86.00  66.00-166.01   25
 80  ω     61.00  87.00   1.00    9.57    --   86.00  56.00  43.13   26
 81  ω     58.00  84.00   1.00    9.57    --   86.00  76.00-123.47   26
 82  ω     63.00  88.00   1.00    9.57    --   90.00  59.00 173.68   25
 83  ω     61.00  91.00   1.00    9.57    --   90.00  70.00 117.47   30
 84  ω    132.00 161.00   1.00    9.57    --   90.00  70.00 -47.54   29
 85  ω     61.00  68.00   1.00    9.57    --   90.00  70.00 -47.54    7
;
_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      0.0505504000
_diffrn_orient_matrix_UB_12      0.0673351000
_diffrn_orient_matrix_UB_13      0.0173421000
_diffrn_orient_matrix_UB_21      -0.0419683000
_diffrn_orient_matrix_UB_22      0.0345631000
_diffrn_orient_matrix_UB_23      -0.0616945000
_diffrn_orient_matrix_UB_31      -0.0494705000
_diffrn_orient_matrix_UB_32      0.0395088000
_diffrn_orient_matrix_UB_33      0.0244627000
_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  0.0500
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            155774
_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         3.401
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87218
_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            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         17246
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0392P)²+4.5858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14838
_reflns_number_total             17246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01430g3.cif
_cod_data_source_block           2-iPr
_cod_database_code               1562854
_publcif_datablock.id            {7b83adcf-e1d6-4ea1-a79c-5698894d1eb6}
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C60 H60 Rh1 P2 O1 B1 F24'
_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   0.868
_shelx_estimated_absorpt_t_min   0.594
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F9A-F7A \\sim F7A-F8A
 with sigma of 0.02
 F9-F7 \\sim F7-F8
 with sigma of 0.02
 F4A-F5A \\sim F5A-F6A
 with sigma of 0.02
 F4-F5 \\sim F5-F6
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C67, F5A, F6A, F4A, F4, F5, F6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F12, F11, F10, C75, F12A, F10A, F11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F7, F8, C86, F9A, F8A, F7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3, F2, F1, F3A, F1A, F2A, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F3A)=Sof(F1A)=Sof(F2A)=1-FVAR(1)
 Sof(F3)=Sof(F2)=Sof(F1)=FVAR(1)
 Sof(O1A)=1-FVAR(2)
 Sof(O1)=FVAR(2)
 Sof(F9A)=Sof(F8A)=Sof(F7A)=1-FVAR(3)
 Sof(F9)=Sof(F7)=Sof(F8)=FVAR(3)
 Sof(F12A)=Sof(F10A)=Sof(F11A)=1-FVAR(4)
 Sof(F12)=Sof(F11)=Sof(F10)=FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(5)
 Sof(F5A)=Sof(F6A)=Sof(F4A)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C37(H37), C38(H38), C42(H42), C39(H39), C50(H50), C41(H41), C40(H40),
 C53(H53), C47(H47), C44(H44)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C8(H8), C57(H57), C29(H29), C73(H73), C9(H9), C79(H79), C76(H76),
 C71(H71), C23(H23), C10(H10), C28(H28), C81(H81), C1(H1), C60(H60), C87(H87),
 C34(H34), C11(H11), C35(H35), C63(H63), C27(H27), C22(H22), C2(H2), C68(H68),
 C32(H32), C84(H84), C33(H33), C65(H65), C14(H14), C17(H17), C16(H16), C20(H20),
  C3(H3), C4(H4), C21(H21), C15(H15)
5.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C46(H46A,H46B,H46C), C52(H52A,H52B,
 H52C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), 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 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.900
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.62675(2) 0.65552(2) 0.74450(2) 0.02081(4) Uani 1 1 d . . . . .
P2 P 0.65321(2) 0.78513(2) 0.77004(2) 0.02105(9) Uani 1 1 d . . . . .
P1 P 0.72788(2) 0.61246(2) 0.72346(2) 0.02036(8) Uani 1 1 d . . . . .
F19 F 1.51335(7) 0.70846(8) 0.90306(7) 0.0519(3) Uani 1 1 d . . . . .
F23 F 1.41989(7) 0.48094(8) 0.99715(8) 0.0596(4) Uani 1 1 d . . . . .
F18 F 1.05978(9) 0.56114(9) 0.72390(7) 0.0635(4) Uani 1 1 d . . . . .
F14 F 1.31796(9) 0.73308(9) 1.17122(7) 0.0634(4) Uani 1 1 d . . . . .
F22 F 1.38823(9) 0.43502(11) 1.06200(7) 0.0719(5) Uani 1 1 d . . . . .
F24 F 1.36405(9) 0.37911(8) 0.97916(9) 0.0746(5) Uani 1 1 d . . . . .
F20 F 1.41600(9) 0.69191(11) 0.82735(7) 0.0674(5) Uani 1 1 d . . . . .
F17 F 1.06066(11) 0.63973(11) 0.65961(7) 0.0788(5) Uani 1 1 d . . . . .
F15 F 1.24270(9) 0.80446(11) 1.18299(7) 0.0705(5) Uani 1 1 d . . . . .
F16 F 1.15663(9) 0.58554(11) 0.71555(8) 0.0754(5) Uani 1 1 d . . . . .
F21 F 1.44989(10) 0.61216(8) 0.89757(10) 0.0791(6) Uani 1 1 d . . . . .
C37 C 0.59574(9) 0.54181(9) 0.75216(8) 0.0252(3) Uani 1 1 d . . . . .
H37 H 0.629041 0.500078 0.760646 0.030 Uiso 1 1 calc R U . . .
F13 F 1.31014(11) 0.84400(10) 1.14201(7) 0.0777(6) Uani 1 1 d . . . . .
F12 F 1.48450(12) 0.89941(14) 1.03942(15) 0.0654(10) Uani 0.775(8) 1 d . . P A
1
C25 C 0.56979(9) 0.83089(9) 0.76239(8) 0.0235(3) Uani 1 1 d . . . . .
C38 C 0.55567(9) 0.56629(9) 0.69506(8) 0.0263(4) Uani 1 1 d . . . . .
H38 H 0.558073 0.543471 0.659604 0.032 Uiso 1 1 calc R U . . .
C26 C 0.55711(10) 0.83653(10) 0.81437(9) 0.0281(4) Uani 1 1 d . . . . .
H26 H 0.594135 0.827189 0.851052 0.034 Uiso 1 1 calc R U . . .
C7 C 0.73637(9) 0.51096(9) 0.73063(8) 0.0222(3) Uani 1 1 d . . . . .
C30 C 0.51387(9) 0.84593(9) 0.70670(8) 0.0253(3) Uani 1 1 d . . . . .
C80 C 1.17034(9) 0.71057(11) 0.86578(9) 0.0293(4) Uani 1 1 d . . . . .
O1A O 0.7644(6) 0.7565(3) 0.7332(14) 0.048(5) Uani 0.35(3) 1 d . . P B 2
C8 C 0.70774(10) 0.46878(10) 0.67838(8) 0.0273(4) Uani 1 1 d . . . . .
H8 H 0.685436 0.492695 0.641962 0.033 Uiso 1 1 calc R U . . .
C24 C 0.69563(10) 0.84916(10) 0.73569(8) 0.0266(4) Uani 1 1 d . . . . .
C6 C 0.70324(9) 0.63793(10) 0.64480(8) 0.0256(3) Uani 1 1 d . . . . .
C64 C 1.19630(10) 0.72351(11) 0.98397(9) 0.0318(4) Uani 1 1 d . . . . .
F9 F 1.1061(3) 0.9260(3) 0.8052(2) 0.0884(18) Uani 0.685(4) 1 d D . P C 1
C42 C 0.55216(10) 0.55817(10) 0.78920(9) 0.0286(4) Uani 1 1 d . . . . .
H42 H 0.565453 0.531738 0.827064 0.034 Uiso 1 1 calc R U . . .
F7 F 1.00278(19) 0.8773(3) 0.7645(2) 0.0749(15) Uani 0.685(4) 1 d D . P C 1
C39 C 0.48651(10) 0.59837(10) 0.69599(9) 0.0295(4) Uani 1 1 d . . . . .
H39 H 0.446074 0.605159 0.657628 0.035 Uiso 1 1 calc R U . . .
C72 C 1.30116(9) 0.72997(10) 0.94097(8) 0.0265(4) Uani 1 1 d . . . . .
C57 C 1.29553(10) 0.56180(11) 0.97072(8) 0.0282(4) Uani 1 1 d . . . . .
H57 H 1.338593 0.587283 0.983091 0.034 Uiso 1 1 calc R U . . .
C12 C 0.76652(9) 0.47435(10) 0.78617(8) 0.0243(3) Uani 1 1 d . . . . .
C29 C 0.44766(10) 0.86616(10) 0.70657(10) 0.0315(4) Uani 1 1 d . . . . .
H29 H 0.410488 0.877744 0.670511 0.038 Uiso 1 1 calc R U . . .
C73 C 1.32726(10) 0.79812(10) 0.96835(8) 0.0272(4) Uani 1 1 d . . . . .
H73 H 1.300858 0.824293 0.985272 0.033 Uiso 1 1 calc R U . . .
C9 C 0.71198(11) 0.39224(11) 0.67987(9) 0.0333(4) Uani 1 1 d . . . . .
H9 H 0.693156 0.365185 0.644664 0.040 Uiso 1 1 calc R U . . .
C79 C 1.34200(10) 0.69608(11) 0.91366(8) 0.0290(4) Uani 1 1 d . . . . .
H79 H 1.325509 0.652171 0.892805 0.035 Uiso 1 1 calc R U . . .
C69 C 1.21823(11) 0.76371(11) 1.08526(9) 0.0336(4) Uani 1 1 d . . . . .
F11 F 1.4126(2) 0.95457(13) 0.96353(10) 0.0761(15) Uani 0.775(8) 1 d . . P A 1
C76 C 1.43192(10) 0.79161(11) 0.94587(8) 0.0296(4) Uani 1 1 d . . . . .
H76 H 1.475265 0.810965 0.948536 0.036 Uiso 1 1 calc R U . . .
C50 C 0.79455(10) 0.51315(11) 0.84663(8) 0.0298(4) Uani 1 1 d . . . . .
H50 H 0.792891 0.566745 0.839717 0.036 Uiso 1 1 calc R U . . .
C71 C 1.24238(10) 0.74147(10) 1.04193(9) 0.0302(4) Uani 1 1 d . . . . .
H71 H 1.291306 0.738524 1.052219 0.036 Uiso 1 1 calc R U . . .
C31 C 0.71418(9) 0.78767(10) 0.84909(8) 0.0260(4) Uani 1 1 d . . . . .
C58 C 1.29681(10) 0.48531(11) 0.97767(8) 0.0294(4) Uani 1 1 d . . . . .
C56 C 1.23169(10) 0.60186(11) 0.94575(8) 0.0279(4) Uani 1 1 d . . . . .
C23 C 0.67083(11) 0.91894(12) 0.71322(9) 0.0355(4) Uani 1 1 d . . . . .
H23 H 0.629064 0.937090 0.714852 0.043 Uiso 1 1 calc R U . . .
C10 C 0.74417(11) 0.35620(11) 0.73363(10) 0.0337(4) Uani 1 1 d . . . . .
H10 H 0.748393 0.304851 0.734917 0.040 Uiso 1 1 calc R U . . .
C41 C 0.55685(10) 0.64319(10) 0.79162(9) 0.0293(4) Uani 1 1 d . . . . .
H41 H 0.562785 0.671850 0.827275 0.035 Uiso 1 1 calc R U . . .
C74 C 1.39136(10) 0.82817(10) 0.97116(8) 0.0280(4) Uani 1 1 d . . . . .
C13 C 0.82191(9) 0.64158(10) 0.75903(8) 0.0259(4) Uani 1 1 d . . . . .
C40 C 0.51617(9) 0.66758(10) 0.73439(9) 0.0288(4) Uani 1 1 d . . . . .
H40 H 0.491147 0.715265 0.726080 0.035 Uiso 1 1 calc R U . . .
C28 C 0.43564(10) 0.86950(10) 0.75815(10) 0.0339(4) Uani 1 1 d . . . . .
H28 H 0.390424 0.881054 0.756238 0.041 Uiso 1 1 calc R U . . .
F8 F 1.06597(14) 0.89364(14) 0.71556(12) 0.0644(9) Uani 0.685(4) 1 d D . P C 1
C81 C 1.15499(10) 0.65927(11) 0.81984(9) 0.0308(4) Uani 1 1 d . . . . .
H81 H 1.174058 0.611858 0.829174 0.037 Uiso 1 1 calc R U . . .
C77 C 1.40621(10) 0.72549(11) 0.91650(8) 0.0290(4) Uani 1 1 d . . . . .
C5 C 0.74067(10) 0.62184(12) 0.60889(9) 0.0323(4) Uani 1 1 d . . . . .
C43 C 0.47540(10) 0.54706(10) 0.74197(9) 0.0313(4) Uani 1 1 d . . . . .
H43A H 0.465465 0.496167 0.728420 0.038 Uiso 1 1 calc R U . . .
H43B H 0.439229 0.565166 0.754899 0.038 Uiso 1 1 calc R U . . .
C1 C 0.64356(10) 0.68448(11) 0.62200(9) 0.0330(4) Uani 1 1 d . . . . .
H1 H 0.618508 0.694782 0.645523 0.040 Uiso 1 1 calc R U . . .
C60 C 1.23407(11) 0.44493(11) 0.96102(8) 0.0320(4) Uani 1 1 d . . . . .
H60 H 1.234958 0.393674 0.965231 0.038 Uiso 1 1 calc R U . . .
C87 C 1.14118(10) 0.78143(11) 0.84827(10) 0.0367(4) Uani 1 1 d . . . . .
H87 H 1.150342 0.818128 0.877037 0.044 Uiso 1 1 calc R U . . .
C36 C 0.74222(10) 0.85187(10) 0.88300(8) 0.0275(4) Uani 1 1 d . . . . .
C34 C 0.82051(11) 0.77376(13) 0.96381(9) 0.0402(5) Uani 1 1 d . . . . .
H34 H 0.856627 0.769746 1.001729 0.048 Uiso 1 1 calc R U . . .
C11 C 0.77015(10) 0.39717(11) 0.78568(9) 0.0300(4) Uani 1 1 d . . . . .
H11 H 0.790873 0.372259 0.821807 0.036 Uiso 1 1 calc R U . . .
C35 C 0.79588(11) 0.84286(12) 0.93987(9) 0.0349(4) Uani 1 1 d . . . . .
H35 H 0.815784 0.884788 0.962493 0.042 Uiso 1 1 calc R U . . .
C61 C 1.17014(10) 0.48322(12) 0.93797(8) 0.0327(4) Uani 1 1 d . . . . .
F3 F 1.0454(2) 0.4740(3) 0.8855(4) 0.085(3) Uani 0.556(12) 1 d . . P D 1
C53 C 0.80630(11) 0.57312(13) 0.62707(9) 0.0391(5) Uani 1 1 d . . . . .
H53 H 0.814034 0.550635 0.665574 0.047 Uiso 1 1 calc R U . . .
C63 C 1.16918(10) 0.55963(11) 0.93046(9) 0.0316(4) Uani 1 1 d . . . . .
H63 H 1.125341 0.583759 0.914661 0.038 Uiso 1 1 calc R U . . .
C27 C 0.49037(11) 0.85578(10) 0.81217(10) 0.0344(4) Uani 1 1 d . . . . .
H27 H 0.482818 0.859356 0.847076 0.041 Uiso 1 1 calc R U . . .
F10 F 1.38144(18) 0.92519(17) 1.03281(18) 0.0840(17) Uani 0.775(8) 1 d . . P A
1
C49 C 0.47073(11) 0.77649(12) 0.60851(10) 0.0395(5) Uani 1 1 d . . . . .
H49A H 0.487713 0.729356 0.626902 0.059 Uiso 1 1 calc R U . . .
H49B H 0.471343 0.777242 0.569539 0.059 Uiso 1 1 calc R U . . .
H49C H 0.422841 0.784230 0.605253 0.059 Uiso 1 1 calc R U . . .
C47 C 0.51916(10) 0.83820(10) 0.64662(8) 0.0288(4) Uani 1 1 d . . . . .
H47 H 0.568612 0.825682 0.653914 0.035 Uiso 1 1 calc R U . . .
C75 C 1.41727(11) 0.90136(12) 1.00085(10) 0.0365(4) Uani 1 1 d . . . . .
C44 C 0.71750(11) 0.92996(10) 0.86120(9) 0.0317(4) Uani 1 1 d . . . . .
H44 H 0.677938 0.925819 0.822017 0.038 Uiso 1 1 calc R U . . .
C51 C 0.87203(12) 0.49180(14) 0.88571(10) 0.0441(5) Uani 1 1 d . . . . .
H51A H 0.873689 0.441120 0.898117 0.066 Uiso 1 1 calc R U . . .
H51B H 0.889848 0.523320 0.920128 0.066 Uiso 1 1 calc R U . . .
H51C H 0.900967 0.497616 0.863305 0.066 Uiso 1 1 calc R U . . .
C22 C 0.70833(14) 0.96192(15) 0.68821(11) 0.0513(6) Uani 1 1 d . . . . .
H22 H 0.691732 1.008825 0.673374 0.062 Uiso 1 1 calc R U . . .
C2 C 0.62047(12) 0.71565(13) 0.56603(10) 0.0430(5) Uani 1 1 d . . . . .
H2 H 0.580666 0.746441 0.552221 0.052 Uiso 1 1 calc R U . . .
C68 C 1.14587(12) 0.76502(14) 1.07272(11) 0.0443(5) Uani 1 1 d . . . . .
H68 H 1.129279 0.779087 1.101436 0.053 Uiso 1 1 calc R U . . .
C32 C 0.73874(11) 0.71811(11) 0.87426(9) 0.0345(4) Uani 1 1 d . . . . .
H32 H 0.719268 0.675685 0.852175 0.041 Uiso 1 1 calc R U . . .
C59 C 1.36646(11) 0.44474(12) 1.00363(10) 0.0378(4) Uani 1 1 d . . . . .
C84 C 1.08378(11) 0.74594(13) 0.74478(10) 0.0400(5) Uani 1 1 d . . . . .
H84 H 1.055129 0.757386 0.705393 0.048 Uiso 1 1 calc R U . . .
C33 C 0.79124(12) 0.71085(13) 0.93114(10) 0.0418(5) Uani 1 1 d . . . . .
H33 H 0.806610 0.664133 0.947162 0.050 Uiso 1 1 calc R U . . .
C65 C 1.12342(11) 0.72597(14) 0.97240(11) 0.0433(5) Uani 1 1 d . . . . .
H65 H 1.090308 0.714720 0.934315 0.052 Uiso 1 1 calc R U . . .
C85 C 1.09895(11) 0.79845(12) 0.78912(11) 0.0423(5) Uani 1 1 d . . . . .
C14 C 0.88008(10) 0.59346(13) 0.77398(10) 0.0362(4) Uani 1 1 d . . . . .
H14 H 0.872170 0.542842 0.767508 0.043 Uiso 1 1 calc R U . . .
C46 C 0.68935(14) 0.97075(13) 0.90248(10) 0.0442(5) Uani 1 1 d . . . . .
H46A H 0.653749 0.940905 0.908238 0.066 Uiso 1 1 calc R U . . .
H46B H 0.668685 1.017159 0.884764 0.066 Uiso 1 1 calc R U . . .
H46C H 0.728040 0.979666 0.940221 0.066 Uiso 1 1 calc R U . . .
C83 C 1.09728(12) 0.61625(15) 0.71490(10) 0.0447(5) Uani 1 1 d . . . . .
C18 C 0.83634(12) 0.71596(12) 0.77030(11) 0.0411(5) Uani 1 1 d . . . . .
C17 C 0.90563(15) 0.74385(16) 0.79650(13) 0.0595(8) Uani 1 1 d . . . . .
H17 H 0.913971 0.794058 0.804996 0.071 Uiso 1 1 calc R U . . .
C82 C 1.11252(10) 0.67553(12) 0.76066(9) 0.0342(4) Uani 1 1 d . . . . .
C62 C 1.10144(12) 0.44135(14) 0.91964(11) 0.0462(5) Uani 1 1 d . . . . .
C70 C 1.27149(12) 0.78646(12) 1.14473(10) 0.0377(4) Uani 1 1 d . . . . .
C78 C 1.44623(12) 0.68446(12) 0.88641(11) 0.0402(5) Uani 1 1 d . . . . .
C52 C 0.74792(12) 0.49566(14) 0.88113(9) 0.0425(5) Uani 1 1 d . . . . .
H52A H 0.700873 0.515381 0.859932 0.064 Uiso 1 1 calc R U . . .
H52B H 0.768717 0.517745 0.919974 0.064 Uiso 1 1 calc R U . . .
H52C H 0.745059 0.442953 0.885015 0.064 Uiso 1 1 calc R U . . .
C19 C 0.75893(12) 0.82446(12) 0.73390(12) 0.0432(5) Uani 1 1 d . . . . .
C66 C 1.09909(12) 0.74469(16) 1.01605(12) 0.0515(6) Uani 1 1 d . . . . .
B1 B 1.22541(11) 0.69218(12) 0.93491(10) 0.0274(4) Uani 1 1 d . . . . .
C16 C 0.96162(12) 0.69436(17) 0.80944(11) 0.0557(7) Uani 1 1 d . . . . .
H16 H 1.008302 0.711846 0.825952 0.067 Uiso 1 1 calc R U . . .
C48 C 0.49998(12) 0.91084(12) 0.61109(10) 0.0415(5) Uani 1 1 d . . . . .
H48A H 0.449912 0.920551 0.598699 0.062 Uiso 1 1 calc R U . . .
H48B H 0.511084 0.906587 0.576667 0.062 Uiso 1 1 calc R U . . .
H48C H 0.526944 0.950821 0.635679 0.062 Uiso 1 1 calc R U . . .
C20 C 0.79641(15) 0.86608(15) 0.70823(13) 0.0557(7) Uani 1 1 d . . . . .
H20 H 0.838136 0.848035 0.706450 0.067 Uiso 1 1 calc R U . . .
C3 C 0.65727(13) 0.70049(14) 0.53085(10) 0.0474(6) Uani 1 1 d . . . . .
H3 H 0.642791 0.721375 0.493125 0.057 Uiso 1 1 calc R U . . .
C4 C 0.71576(13) 0.65409(14) 0.55209(10) 0.0438(5) Uani 1 1 d . . . . .
H4 H 0.739698 0.643745 0.527698 0.053 Uiso 1 1 calc R U . . .
C55 C 0.87212(13) 0.61969(18) 0.63523(12) 0.0585(7) Uani 1 1 d . . . . .
H55A H 0.866909 0.640326 0.597595 0.088 Uiso 1 1 calc R U . . .
H55B H 0.913902 0.588936 0.650288 0.088 Uiso 1 1 calc R U . . .
H55C H 0.876838 0.659038 0.662932 0.088 Uiso 1 1 calc R U . . .
C21 C 0.76999(15) 0.93499(17) 0.68544(11) 0.0562(7) Uani 1 1 d . . . . .
H21 H 0.794210 0.963637 0.667966 0.067 Uiso 1 1 calc R U . . .
C15 C 0.94953(12) 0.62029(16) 0.79840(11) 0.0511(6) Uani 1 1 d . . . . .
H15 H 0.987776 0.587875 0.807229 0.061 Uiso 1 1 calc R U . . .
C54 C 0.79654(17) 0.51015(17) 0.58226(11) 0.0612(8) Uani 1 1 d . . . . .
H54A H 0.755297 0.481395 0.578103 0.092 Uiso 1 1 calc R U . . .
H54B H 0.838040 0.478949 0.596340 0.092 Uiso 1 1 calc R U . . .
H54C H 0.790183 0.530772 0.544347 0.092 Uiso 1 1 calc R U . . .
C45 C 0.77690(14) 0.97474(13) 0.85333(11) 0.0471(5) Uani 1 1 d . . . . .
H45A H 0.815400 0.982134 0.891448 0.071 Uiso 1 1 calc R U . . .
H45B H 0.758426 1.021936 0.835882 0.071 Uiso 1 1 calc R U . . .
H45C H 0.794054 0.948179 0.827736 0.071 Uiso 1 1 calc R U . . .
F2 F 1.1028(3) 0.3769(4) 0.8920(5) 0.110(3) Uani 0.556(12) 1 d . . P D 1
C86 C 1.06672(14) 0.87383(14) 0.77189(14) 0.0611(7) Uani 1 1 d . . . . .
F1 F 1.0906(3) 0.4192(5) 0.96656(16) 0.094(3) Uani 0.556(12) 1 d . . P D 1
C67 C 1.02009(16) 0.7412(2) 1.00135(17) 0.0779(8) Uani 1 1 d . . . . .
F3A F 1.0585(4) 0.4726(6) 0.9437(6) 0.119(5) Uani 0.444(12) 1 d . . P D 2
F1A F 1.1058(3) 0.3759(4) 0.9332(5) 0.102(4) Uani 0.444(12) 1 d . . P D 2
F2A F 1.0647(6) 0.4509(7) 0.8648(3) 0.130(5) Uani 0.444(12) 1 d . . P D 2
O1 O 0.7820(4) 0.75640(17) 0.7685(6) 0.0391(18) Uani 0.65(3) 1 d . . P B 1
F9A F 1.0383(4) 0.8976(3) 0.8259(4) 0.087(2) Uani 0.315(4) 1 d D . P C 2
F8A F 1.0981(6) 0.9270(6) 0.7782(7) 0.115(5) Uani 0.315(4) 1 d D . P C 2
F7A F 0.9987(6) 0.8751(8) 0.7371(5) 0.122(5) Uani 0.315(4) 1 d D . P C 2
F12A F 1.3665(5) 0.9494(4) 0.9835(6) 0.077(5) Uani 0.225(8) 1 d . . P A 2
F10A F 1.4635(10) 0.9311(8) 0.9818(9) 0.130(8) Uani 0.225(8) 1 d . . P A 2
F11A F 1.4417(10) 0.8999(5) 1.0535(3) 0.102(7) Uani 0.225(8) 1 d . . P A 2
F5A F 0.9819(4) 0.7612(7) 0.9456(3) 0.124(3) Uani 0.544(11) 1 d D . P E 1
F6A F 1.0014(2) 0.8004(5) 1.0293(3) 0.099(2) Uani 0.544(11) 1 d D . P E 1
F4A F 0.9993(4) 0.6855(5) 1.0142(6) 0.166(4) Uani 0.544(11) 1 d D . P E 1
F4 F 1.0034(3) 0.7434(8) 1.0477(3) 0.114(3) Uani 0.456(11) 1 d D . P E 2
F5 F 0.9966(4) 0.6674(4) 0.9826(4) 0.112(2) Uani 0.456(11) 1 d D . P E 2
F6 F 0.9794(7) 0.7779(7) 0.9569(6) 0.137(4) Uani 0.456(11) 1 d D . P E 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 103.906(14) . . ?
C37 Rh1 P2 158.27(5) . . ?
C37 Rh1 P1 91.05(5) . . ?
C37 Rh1 C38 36.93(7) . . ?
C37 Rh1 C40 77.29(7) . . ?
C38 Rh1 P2 152.23(5) . . ?
C38 Rh1 P1 94.57(5) . . ?
C38 Rh1 C40 65.26(7) . . ?
C41 Rh1 P2 95.04(5) . . ?
C41 Rh1 P1 150.14(5) . . ?
C41 Rh1 C37 65.34(7) . . ?
C41 Rh1 C38 77.68(7) . . ?
C41 Rh1 C40 37.04(8) . . ?
C40 Rh1 P2 92.71(5) . . ?
C40 Rh1 P1 158.48(5) . . ?
C25 P2 Rh1 107.77(6) . . ?
C25 P2 C24 105.03(8) . . ?
C25 P2 C31 107.90(8) . . ?
C24 P2 Rh1 125.83(6) . . ?
C31 P2 Rh1 106.46(6) . . ?
C31 P2 C24 102.81(8) . . ?
C7 P1 Rh1 110.54(5) . . ?
C7 P1 C6 108.87(8) . . ?
C6 P1 Rh1 103.89(6) . . ?
C13 P1 Rh1 128.25(6) . . ?
C13 P1 C7 101.42(8) . . ?
C13 P1 C6 102.75(8) . . ?
Rh1 C37 H37 122.8 . . ?
C38 C37 Rh1 71.73(10) . . ?
C38 C37 H37 122.8 . . ?
C38 C37 C42 106.76(15) . . ?
C42 C37 Rh1 97.33(10) . . ?
C42 C37 H37 122.8 . . ?
C26 C25 P2 116.20(14) . . ?
C26 C25 C30 119.46(16) . . ?
C30 C25 P2 123.03(13) . . ?
Rh1 C38 H38 122.9 . . ?
C37 C38 Rh1 71.34(10) . . ?
C37 C38 H38 122.9 . . ?
C37 C38 C39 106.38(15) . . ?
C39 C38 Rh1 97.24(11) . . ?
C39 C38 H38 122.9 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.26(19) . . ?
C27 C26 H26 119.4 . . ?
C8 C7 P1 117.67(13) . . ?
C8 C7 C12 119.21(16) . . ?
C12 C7 P1 123.03(13) . . ?
C25 C30 C47 124.94(16) . . ?
C29 C30 C25 117.41(17) . . ?
C29 C30 C47 117.59(17) . . ?
C81 C80 C87 115.31(18) . . ?
C81 C80 B1 122.46(17) . . ?
C87 C80 B1 121.95(18) . . ?
C19 O1A C18 121.7(12) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.31(18) . . ?
C9 C8 H8 119.3 . . ?
C23 C24 P2 126.03(15) . . ?
C19 C24 P2 115.44(15) . . ?
C19 C24 C23 118.50(18) . . ?
C5 C6 P1 127.73(14) . . ?
C1 C6 P1 113.38(13) . . ?
C1 C6 C5 118.60(17) . . ?
C71 C64 C65 115.46(18) . . ?
C71 C64 B1 122.14(16) . . ?
C65 C64 B1 122.02(19) . . ?
C37 C42 H42 117.4 . . ?
C37 C42 C41 99.97(13) . . ?
C37 C42 C43 100.84(15) . . ?
C41 C42 H42 117.4 . . ?
C41 C42 C43 100.80(15) . . ?
C43 C42 H42 117.4 . . ?
C38 C39 H39 117.5 . . ?
C38 C39 C43 100.93(14) . . ?
C40 C39 C38 100.10(14) . . ?
C40 C39 H39 117.5 . . ?
C40 C39 C43 100.25(16) . . ?
C43 C39 H39 117.5 . . ?
C73 C72 C79 115.23(16) . . ?
C73 C72 B1 124.93(16) . . ?
C79 C72 B1 119.68(17) . . ?
C58 C57 H57 118.8 . . ?
C58 C57 C56 122.33(18) . . ?
C56 C57 H57 118.8 . . ?
C7 C12 C50 124.71(16) . . ?
C11 C12 C7 117.56(16) . . ?
C11 C12 C50 117.72(16) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 C30 122.31(19) . . ?
C28 C29 H29 118.8 . . ?
C72 C73 H73 118.8 . . ?
C74 C73 C72 122.41(17) . . ?
C74 C73 H73 118.8 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.83(18) . . ?
C10 C9 H9 120.1 . . ?
C72 C79 H79 118.7 . . ?
C77 C79 C72 122.65(18) . . ?
C77 C79 H79 118.7 . . ?
C71 C69 C70 118.81(18) . . ?
C68 C69 C71 120.5(2) . . ?
C68 C69 C70 120.74(19) . . ?
C74 C76 H76 120.9 . . ?
C77 C76 H76 120.9 . . ?
C77 C76 C74 118.20(17) . . ?
C12 C50 H50 108.1 . . ?
C12 C50 C51 112.52(16) . . ?
C12 C50 C52 111.34(16) . . ?
C51 C50 H50 108.1 . . ?
C51 C50 C52 108.47(17) . . ?
C52 C50 H50 108.1 . . ?
C64 C71 C69 122.79(18) . . ?
C64 C71 H71 118.6 . . ?
C69 C71 H71 118.6 . . ?
C36 C31 P2 125.97(14) . . ?
C32 C31 P2 114.48(14) . . ?
C32 C31 C36 119.24(17) . . ?
C57 C58 C59 120.38(18) . . ?
C60 C58 C57 121.06(18) . . ?
C60 C58 C59 118.56(18) . . ?
C57 C56 C63 115.22(18) . . ?
C57 C56 B1 125.44(16) . . ?
C63 C56 B1 119.33(16) . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.33(18) . . ?
C11 C10 H10 120.3 . . ?
Rh1 C41 H41 123.0 . . ?
C42 C41 Rh1 97.21(11) . . ?
C42 C41 H41 123.0 . . ?
C40 C41 Rh1 71.73(10) . . ?
C40 C41 C42 105.97(16) . . ?
C40 C41 H41 123.0 . . ?
C73 C74 C75 120.64(17) . . ?
C76 C74 C73 120.77(18) . . ?
C76 C74 C75 118.59(17) . . ?
C14 C13 P1 124.35(15) . . ?
C18 C13 P1 118.16(15) . . ?
C18 C13 C14 117.46(18) . . ?
Rh1 C40 H40 122.8 . . ?
C39 C40 Rh1 97.23(11) . . ?
C39 C40 H40 122.8 . . ?
C41 C40 Rh1 71.24(10) . . ?
C41 C40 C39 106.99(16) . . ?
C41 C40 H40 122.8 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 119.99(17) . . ?
C27 C28 H28 120.0 . . ?
C80 C81 H81 118.4 . . ?
C82 C81 C80 123.17(19) . . ?
C82 C81 H81 118.4 . . ?
C79 C77 C78 118.48(18) . . ?
C76 C77 C79 120.63(17) . . ?
C76 C77 C78 120.89(17) . . ?
C6 C5 C53 125.08(17) . . ?
C4 C5 C6 117.52(18) . . ?
C4 C5 C53 117.40(18) . . ?
C42 C43 H43A 113.0 . . ?
C42 C43 H43B 113.0 . . ?
C39 C43 C42 93.85(14) . . ?
C39 C43 H43A 113.0 . . ?
C39 C43 H43B 113.0 . . ?
H43A C43 H43B 110.4 . . ?
C6 C1 H1 118.7 . . ?
C2 C1 C6 122.60(19) . . ?
C2 C1 H1 118.7 . . ?
C58 C60 H60 121.0 . . ?
C61 C60 C58 117.97(18) . . ?
C61 C60 H60 121.0 . . ?
C80 C87 H87 119.0 . . ?
C85 C87 C80 122.0(2) . . ?
C85 C87 H87 119.0 . . ?
C31 C36 C44 123.79(17) . . ?
C35 C36 C31 117.73(18) . . ?
C35 C36 C44 118.48(17) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.69(19) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 C12 122.64(18) . . ?
C10 C11 H11 118.7 . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.37(19) . . ?
C34 C35 H35 118.8 . . ?
C60 C61 C63 120.69(18) . . ?
C60 C61 C62 119.35(19) . . ?
C63 C61 C62 119.94(19) . . ?
C5 C53 H53 107.8 . . ?
C5 C53 C55 110.4(2) . . ?
C5 C53 C54 111.87(19) . . ?
C55 C53 H53 107.8 . . ?
C55 C53 C54 110.8(2) . . ?
C54 C53 H53 107.8 . . ?
C56 C63 H63 118.7 . . ?
C61 C63 C56 122.68(18) . . ?
C61 C63 H63 118.7 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.53(18) . . ?
C28 C27 H27 120.2 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
C30 C47 C49 112.12(16) . . ?
C30 C47 H47 108.1 . . ?
C30 C47 C48 111.64(16) . . ?
C49 C47 H47 108.1 . . ?
C49 C47 C48 108.57(17) . . ?
C48 C47 H47 108.1 . . ?
F12 C75 C74 112.87(19) . . ?
F12 C75 F10 104.2(3) . . ?
F11 C75 F12 106.5(2) . . ?
F11 C75 C74 113.35(19) . . ?
F11 C75 F10 105.7(3) . . ?
F10 C75 C74 113.40(19) . . ?
F12A C75 C74 110.5(4) . . ?
F12A C75 F10A 101.8(10) . . ?
F10A C75 C74 110.5(5) . . ?
F11A C75 C74 115.0(5) . . ?
F11A C75 F12A 108.0(9) . . ?
F11A C75 F10A 110.1(11) . . ?
C36 C44 H44 107.6 . . ?
C36 C44 C46 111.86(16) . . ?
C36 C44 C45 111.35(18) . . ?
C46 C44 H44 107.6 . . ?
C45 C44 H44 107.6 . . ?
C45 C44 C46 110.73(18) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C69 C68 H68 121.1 . . ?
C66 C68 C69 117.8(2) . . ?
C66 C68 H68 121.1 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.70(19) . . ?
C33 C32 H32 119.2 . . ?
F23 C59 C58 113.20(18) . . ?
F22 C59 F23 104.76(19) . . ?
F22 C59 C58 111.97(18) . . ?
F24 C59 F23 105.59(19) . . ?
F24 C59 F22 107.8(2) . . ?
F24 C59 C58 112.91(18) . . ?
C85 C84 H84 121.0 . . ?
C85 C84 C82 118.1(2) . . ?
C82 C84 H84 121.0 . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C64 C65 H65 119.0 . . ?
C66 C65 C64 122.0(2) . . ?
C66 C65 H65 119.0 . . ?
C87 C85 C86 120.9(2) . . ?
C84 C85 C87 121.2(2) . . ?
C84 C85 C86 117.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
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 . . ?
F18 C83 F17 106.3(2) . . ?
F18 C83 F16 105.7(2) . . ?
F18 C83 C82 111.96(18) . . ?
F17 C83 C82 113.7(2) . . ?
F16 C83 F17 106.6(2) . . ?
F16 C83 C82 112.1(2) . . ?
C13 C18 O1A 105.2(4) . . ?
C13 C18 C17 122.7(2) . . ?
C17 C18 O1A 130.0(3) . . ?
O1 C18 C13 115.1(3) . . ?
O1 C18 C17 120.3(4) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 C18 117.8(2) . . ?
C16 C17 H17 121.1 . . ?
C81 C82 C83 119.2(2) . . ?
C84 C82 C81 120.2(2) . . ?
C84 C82 C83 120.6(2) . . ?
F3 C62 C61 117.2(3) . . ?
F3 C62 F2 105.3(4) . . ?
F3 C62 F1 107.2(4) . . ?
F2 C62 C61 112.3(3) . . ?
F1 C62 C61 110.9(2) . . ?
F1 C62 F2 102.8(4) . . ?
F3A C62 C61 110.6(3) . . ?
F1A C62 C61 116.7(3) . . ?
F1A C62 F3A 105.9(6) . . ?
F1A C62 F2A 111.7(6) . . ?
F2A C62 C61 109.8(4) . . ?
F2A C62 F3A 101.1(6) . . ?
F14 C70 F15 105.34(18) . . ?
F14 C70 C69 112.32(18) . . ?
F15 C70 C69 113.66(19) . . ?
F13 C70 F14 105.6(2) . . ?
F13 C70 F15 106.6(2) . . ?
F13 C70 C69 112.68(18) . . ?
F19 C78 C77 112.67(19) . . ?
F20 C78 F19 105.80(17) . . ?
F20 C78 C77 112.14(18) . . ?
F21 C78 F19 106.78(18) . . ?
F21 C78 F20 106.6(2) . . ?
F21 C78 C77 112.39(17) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1A C19 C24 114.3(4) . . ?
O1A C19 C20 117.6(9) . . ?
C24 C19 C20 122.1(2) . . ?
C24 C19 O1 110.0(2) . . ?
C20 C19 O1 127.5(2) . . ?
C68 C66 C65 121.4(2) . . ?
C68 C66 C67 119.7(2) . . ?
C65 C66 C67 119.0(2) . . ?
C64 B1 C80 112.61(15) . . ?
C64 B1 C72 113.28(16) . . ?
C64 B1 C56 104.50(15) . . ?
C72 B1 C80 103.94(14) . . ?
C72 B1 C56 112.70(15) . . ?
C56 B1 C80 109.98(16) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
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 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.2(2) . . ?
C21 C20 H20 120.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 H4 118.6 . . ?
C3 C4 C5 122.8(2) . . ?
C3 C4 H4 118.6 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
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 . . ?
F9 C86 F8 101.1(3) . . ?
F9 C86 C85 113.0(3) . . ?
F7 C86 F9 114.0(4) . . ?
F7 C86 F8 104.1(3) . . ?
F7 C86 C85 113.8(3) . . ?
F8 C86 C85 109.6(3) . . ?
C85 C86 F9A 105.0(3) . . ?
F8A C86 C85 124.8(6) . . ?
F8A C86 F9A 91.8(8) . . ?
F8A C86 F7A 118.1(9) . . ?
F7A C86 C85 115.6(7) . . ?
F7A C86 F9A 84.2(6) . . ?
F5A C67 C66 111.6(4) . . ?
F5A C67 F6A 97.6(5) . . ?
F6A C67 C66 109.0(3) . . ?
F4A C67 C66 115.9(5) . . ?
F4A C67 F5A 112.4(7) . . ?
F4A C67 F6A 108.7(5) . . ?
F4 C67 C66 114.6(4) . . ?
F4 C67 F5 97.8(6) . . ?
F5 C67 C66 107.8(4) . . ?
F6 C67 C66 117.2(7) . . ?
F6 C67 F4 115.0(6) . . ?
F6 C67 F5 101.0(7) . . ?
C18 O1 C19 124.0(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.4254(4) . ?
Rh1 P1 2.4484(4) . ?
Rh1 C37 2.1777(16) . ?
Rh1 C38 2.1826(17) . ?
Rh1 C41 2.1775(17) . ?
Rh1 C40 2.1837(17) . ?
P2 C25 1.8355(17) . ?
P2 C24 1.8379(18) . ?
P2 C31 1.8374(19) . ?
P1 C7 1.8414(17) . ?
P1 C6 1.8445(18) . ?
P1 C13 1.8413(18) . ?
F19 C78 1.337(3) . ?
F23 C59 1.335(3) . ?
F18 C83 1.327(3) . ?
F14 C70 1.326(2) . ?
F22 C59 1.329(3) . ?
F24 C59 1.319(2) . ?
F20 C78 1.334(3) . ?
F17 C83 1.328(3) . ?
F15 C70 1.331(2) . ?
F16 C83 1.328(3) . ?
F21 C78 1.329(3) . ?
C37 H37 0.9800 . ?
C37 C38 1.381(3) . ?
C37 C42 1.533(2) . ?
F13 C70 1.322(3) . ?
F12 C75 1.321(3) . ?
C25 C26 1.401(2) . ?
C25 C30 1.412(3) . ?
C38 H38 0.9800 . ?
C38 C39 1.536(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(3) . ?
C7 C8 1.401(2) . ?
C7 C12 1.413(2) . ?
C30 C29 1.400(2) . ?
C30 C47 1.525(3) . ?
C80 C81 1.393(3) . ?
C80 C87 1.404(3) . ?
C80 B1 1.650(3) . ?
O1A C18 1.567(15) . ?
O1A C19 1.232(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C24 C23 1.387(3) . ?
C24 C19 1.386(3) . ?
C6 C5 1.408(2) . ?
C6 C1 1.400(3) . ?
C64 C71 1.392(3) . ?
C64 C65 1.401(3) . ?
C64 B1 1.640(3) . ?
F9 C86 1.295(5) . ?
C42 H42 0.9800 . ?
C42 C41 1.537(2) . ?
C42 C43 1.546(3) . ?
F7 C86 1.248(4) . ?
C39 H39 0.9800 . ?
C39 C40 1.535(3) . ?
C39 C43 1.543(3) . ?
C72 C73 1.400(3) . ?
C72 C79 1.402(3) . ?
C72 B1 1.643(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.390(3) . ?
C57 C56 1.400(3) . ?
C12 C50 1.528(2) . ?
C12 C11 1.395(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.382(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.394(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C79 H79 0.9300 . ?
C79 C77 1.391(3) . ?
C69 C71 1.396(3) . ?
C69 C68 1.385(3) . ?
C69 C70 1.486(3) . ?
F11 C75 1.303(3) . ?
C76 H76 0.9300 . ?
C76 C74 1.385(3) . ?
C76 C77 1.384(3) . ?
C50 H50 0.9800 . ?
C50 C51 1.536(3) . ?
C50 C52 1.538(3) . ?
C71 H71 0.9300 . ?
C31 C36 1.407(3) . ?
C31 C32 1.400(3) . ?
C58 C60 1.387(3) . ?
C58 C59 1.498(3) . ?
C56 C63 1.404(3) . ?
C56 B1 1.648(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C41 H41 0.9800 . ?
C41 C40 1.385(3) . ?
C74 C75 1.498(3) . ?
C13 C14 1.398(3) . ?
C13 C18 1.378(3) . ?
C40 H40 0.9800 . ?
C28 H28 0.9300 . ?
C28 C27 1.371(3) . ?
F8 C86 1.420(4) . ?
C81 H81 0.9300 . ?
C81 C82 1.391(3) . ?
C77 C78 1.498(3) . ?
C5 C53 1.514(3) . ?
C5 C4 1.403(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C1 H1 0.9300 . ?
C1 C2 1.379(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.383(3) . ?
C87 H87 0.9300 . ?
C87 C85 1.392(3) . ?
C36 C35 1.396(3) . ?
C36 C44 1.520(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(3) . ?
C34 C33 1.380(3) . ?
C11 H11 0.9300 . ?
C35 H35 0.9300 . ?
C61 C63 1.390(3) . ?
C61 C62 1.497(3) . ?
F3 C62 1.262(5) . ?
C53 H53 0.9800 . ?
C53 C55 1.530(3) . ?
C53 C54 1.536(3) . ?
C63 H63 0.9300 . ?
C27 H27 0.9300 . ?
F10 C75 1.339(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C47 1.534(3) . ?
C47 H47 0.9800 . ?
C47 C48 1.535(3) . ?
C75 F12A 1.287(8) . ?
C75 F10A 1.324(9) . ?
C75 F11A 1.182(8) . ?
C44 H44 0.9800 . ?
C44 C46 1.536(3) . ?
C44 C45 1.533(3) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.378(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
C68 H68 0.9300 . ?
C68 C66 1.384(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(3) . ?
C84 H84 0.9300 . ?
C84 C85 1.380(3) . ?
C84 C82 1.388(3) . ?
C33 H33 0.9300 . ?
C65 H65 0.9300 . ?
C65 C66 1.389(3) . ?
C85 C86 1.497(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C83 C82 1.490(3) . ?
C18 C17 1.394(3) . ?
C18 O1 1.315(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(4) . ?
C62 F2 1.352(5) . ?
C62 F1 1.317(4) . ?
C62 F3A 1.361(6) . ?
C62 F1A 1.220(5) . ?
C62 F2A 1.261(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C19 C20 1.390(3) . ?
C19 O1 1.459(8) . ?
C66 C67 1.509(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.366(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.382(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C21 H21 0.9300 . ?
C15 H15 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C86 F9A 1.699(8) . ?
C86 F8A 1.131(9) . ?
C86 F7A 1.308(11) . ?
C67 F5A 1.323(9) . ?
C67 F6A 1.402(6) . ?
C67 F4A 1.183(8) . ?
C67 F4 1.311(6) . ?
C67 F5 1.427(8) . ?
C67 F6 1.262(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P2 C25 C26 94.46(13) . . . . ?
Rh1 P2 C25 C30 -72.42(14) . . . . ?
Rh1 P2 C24 C23 129.89(15) . . . . ?
Rh1 P2 C24 C19 -51.57(18) . . . . ?
Rh1 P2 C31 C36 -178.58(14) . . . . ?
Rh1 P2 C31 C32 7.88(15) . . . . ?
Rh1 P1 C7 C8 98.50(13) . . . . ?
Rh1 P1 C7 C12 -77.81(14) . . . . ?
Rh1 P1 C6 C5 -175.73(17) . . . . ?
Rh1 P1 C6 C1 10.65(15) . . . . ?
Rh1 P1 C13 C14 139.62(14) . . . . ?
Rh1 P1 C13 C18 -42.24(19) . . . . ?
Rh1 C37 C38 C39 -92.26(12) . . . . ?
Rh1 C37 C42 C41 3.38(15) . . . . ?
Rh1 C37 C42 C43 106.52(12) . . . . ?
Rh1 C38 C39 C40 -3.66(14) . . . . ?
Rh1 C38 C39 C43 -106.28(13) . . . . ?
Rh1 C41 C40 C39 92.01(12) . . . . ?
P2 C25 C26 C27 -166.61(14) . . . . ?
P2 C25 C30 C29 166.59(13) . . . . ?
P2 C25 C30 C47 -10.3(2) . . . . ?
P2 C24 C23 C22 -179.96(17) . . . . ?
P2 C24 C19 O1A 26.8(16) . . . . ?
P2 C24 C19 C20 178.69(19) . . . . ?
P2 C24 C19 O1 -8.4(5) . . . . ?
P2 C31 C36 C35 -170.70(14) . . . . ?
P2 C31 C36 C44 9.2(3) . . . . ?
P2 C31 C32 C33 172.35(17) . . . . ?
P1 C7 C8 C9 179.88(14) . . . . ?
P1 C7 C12 C50 1.0(2) . . . . ?
P1 C7 C12 C11 -179.79(13) . . . . ?
P1 C6 C5 C53 6.2(3) . . . . ?
P1 C6 C5 C4 -173.01(17) . . . . ?
P1 C6 C1 C2 173.65(18) . . . . ?
P1 C13 C14 C15 177.18(17) . . . . ?
P1 C13 C18 O1A -14.1(10) . . . . ?
P1 C13 C18 C17 -179.35(19) . . . . ?
P1 C13 C18 O1 16.6(6) . . . . ?
F18 C83 C82 C81 64.2(3) . . . . ?
F18 C83 C82 C84 -114.7(2) . . . . ?
F17 C83 C82 C81 -175.34(19) . . . . ?
F17 C83 C82 C84 5.8(3) . . . . ?
F16 C83 C82 C81 -54.4(3) . . . . ?
F16 C83 C82 C84 126.7(2) . . . . ?
C37 C38 C39 C40 68.96(17) . . . . ?
C37 C38 C39 C43 -33.67(18) . . . . ?
C37 C42 C41 Rh1 -3.38(15) . . . . ?
C37 C42 C41 C40 69.61(17) . . . . ?
C37 C42 C43 C39 -50.83(15) . . . . ?
C25 P2 C24 C23 4.19(19) . . . . ?
C25 P2 C24 C19 -177.28(15) . . . . ?
C25 P2 C31 C36 -63.13(17) . . . . ?
C25 P2 C31 C32 123.33(14) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C25 C30 C29 C28 -1.9(3) . . . . ?
C25 C30 C47 C49 114.00(19) . . . . ?
C25 C30 C47 C48 -123.92(19) . . . . ?
C38 C37 C42 C41 -69.68(17) . . . . ?
C38 C37 C42 C43 33.46(17) . . . . ?
C38 C39 C40 Rh1 3.66(14) . . . . ?
C38 C39 C40 C41 -68.87(17) . . . . ?
C38 C39 C43 C42 50.93(16) . . . . ?
C26 C25 C30 C29 0.1(2) . . . . ?
C26 C25 C30 C47 -176.77(16) . . . . ?
C7 P1 C6 C5 -57.92(19) . . . . ?
C7 P1 C6 C1 128.46(15) . . . . ?
C7 P1 C13 C14 11.66(18) . . . . ?
C7 P1 C13 C18 -170.20(16) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C7 C12 C50 C51 -125.71(19) . . . . ?
C7 C12 C50 C52 112.3(2) . . . . ?
C7 C12 C11 C10 -1.5(3) . . . . ?
C30 C25 C26 C27 0.8(3) . . . . ?
C30 C29 C28 C27 2.8(3) . . . . ?
C80 C81 C82 C84 0.8(3) . . . . ?
C80 C81 C82 C83 -178.12(18) . . . . ?
C80 C87 C85 C84 0.0(3) . . . . ?
C80 C87 C85 C86 178.2(2) . . . . ?
O1A C18 C17 C16 -158.9(14) . . . . ?
O1A C19 C20 C21 152.8(14) . . . . ?
C8 C7 C12 C50 -175.29(16) . . . . ?
C8 C7 C12 C11 3.9(2) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C24 P2 C25 C26 -129.27(14) . . . . ?
C24 P2 C25 C30 63.85(16) . . . . ?
C24 P2 C31 C36 47.53(17) . . . . ?
C24 P2 C31 C32 -126.01(15) . . . . ?
C24 C23 C22 C21 0.4(3) . . . . ?
C24 C19 C20 C21 1.8(4) . . . . ?
C24 C19 O1 C18 173.0(7) . . . . ?
C6 P1 C7 C8 -15.01(16) . . . . ?
C6 P1 C7 C12 168.68(14) . . . . ?
C6 P1 C13 C14 -100.93(17) . . . . ?
C6 P1 C13 C18 77.22(17) . . . . ?
C6 C5 C53 C55 -110.9(2) . . . . ?
C6 C5 C53 C54 125.1(2) . . . . ?
C6 C5 C4 C3 0.4(4) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C64 C65 C66 C68 2.8(4) . . . . ?
C64 C65 C66 C67 -176.0(3) . . . . ?
C42 C37 C38 Rh1 92.34(12) . . . . ?
C42 C37 C38 C39 0.08(18) . . . . ?
C42 C41 C40 Rh1 -92.47(12) . . . . ?
C42 C41 C40 C39 -0.45(18) . . . . ?
C72 C73 C74 C76 0.9(3) . . . . ?
C72 C73 C74 C75 179.94(17) . . . . ?
C72 C79 C77 C76 -1.5(3) . . . . ?
C72 C79 C77 C78 179.26(18) . . . . ?
C57 C58 C60 C61 -0.8(3) . . . . ?
C57 C58 C59 F23 -24.2(3) . . . . ?
C57 C58 C59 F22 94.0(2) . . . . ?
C57 C58 C59 F24 -144.1(2) . . . . ?
C57 C56 C63 C61 -1.6(3) . . . . ?
C57 C56 B1 C80 129.63(18) . . . . ?
C57 C56 B1 C64 -109.3(2) . . . . ?
C57 C56 B1 C72 14.2(3) . . . . ?
C12 C7 C8 C9 -3.7(3) . . . . ?
C29 C30 C47 C49 -62.9(2) . . . . ?
C29 C30 C47 C48 59.2(2) . . . . ?
C29 C28 C27 C26 -1.8(3) . . . . ?
C73 C72 C79 C77 3.8(3) . . . . ?
C73 C72 B1 C80 100.9(2) . . . . ?
C73 C72 B1 C64 -21.7(3) . . . . ?
C73 C72 B1 C56 -140.09(18) . . . . ?
C73 C74 C75 F12 130.6(3) . . . . ?
C73 C74 C75 F11 -108.2(3) . . . . ?
C73 C74 C75 F10 12.3(3) . . . . ?
C73 C74 C75 F12A -46.8(8) . . . . ?
C73 C74 C75 F10A -158.8(12) . . . . ?
C73 C74 C75 F11A 75.8(11) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C79 C72 C73 C74 -3.4(3) . . . . ?
C79 C72 B1 C80 -74.2(2) . . . . ?
C79 C72 B1 C64 163.23(17) . . . . ?
C79 C72 B1 C56 44.8(2) . . . . ?
C79 C77 C78 F19 -166.02(18) . . . . ?
C79 C77 C78 F20 74.7(2) . . . . ?
C79 C77 C78 F21 -45.3(3) . . . . ?
C69 C68 C66 C65 -2.1(4) . . . . ?
C69 C68 C66 C67 176.6(3) . . . . ?
C76 C74 C75 F12 -50.4(3) . . . . ?
C76 C74 C75 F11 70.9(3) . . . . ?
C76 C74 C75 F10 -168.6(3) . . . . ?
C76 C74 C75 F12A 132.3(7) . . . . ?
C76 C74 C75 F10A 20.3(12) . . . . ?
C76 C74 C75 F11A -105.1(11) . . . . ?
C76 C77 C78 F19 14.8(3) . . . . ?
C76 C77 C78 F20 -104.5(2) . . . . ?
C76 C77 C78 F21 135.5(2) . . . . ?
C50 C12 C11 C10 177.77(17) . . . . ?
C71 C64 C65 C66 -0.3(3) . . . . ?
C71 C64 B1 C80 -153.79(18) . . . . ?
C71 C64 B1 C72 -36.2(3) . . . . ?
C71 C64 B1 C56 86.9(2) . . . . ?
C71 C69 C68 C66 -0.9(3) . . . . ?
C71 C69 C70 F14 -58.7(3) . . . . ?
C71 C69 C70 F15 -178.15(19) . . . . ?
C71 C69 C70 F13 60.5(3) . . . . ?
C31 P2 C25 C26 -20.13(16) . . . . ?
C31 P2 C25 C30 172.99(14) . . . . ?
C31 P2 C24 C23 -108.61(18) . . . . ?
C31 P2 C24 C19 69.93(17) . . . . ?
C31 C36 C35 C34 -1.5(3) . . . . ?
C31 C36 C44 C46 121.6(2) . . . . ?
C31 C36 C44 C45 -113.9(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C58 C57 C56 C63 2.4(3) . . . . ?
C58 C57 C56 B1 -178.92(17) . . . . ?
C58 C60 C61 C63 1.6(3) . . . . ?
C58 C60 C61 C62 -179.92(19) . . . . ?
C56 C57 C58 C60 -1.3(3) . . . . ?
C56 C57 C58 C59 178.91(18) . . . . ?
C23 C24 C19 O1A -154.5(16) . . . . ?
C23 C24 C19 C20 -2.7(3) . . . . ?
C23 C24 C19 O1 170.2(5) . . . . ?
C23 C22 C21 C20 -1.3(4) . . . . ?
C41 C42 C43 C39 51.64(16) . . . . ?
C74 C76 C77 C79 -1.3(3) . . . . ?
C74 C76 C77 C78 177.93(18) . . . . ?
C13 P1 C7 C8 -122.89(14) . . . . ?
C13 P1 C7 C12 60.80(15) . . . . ?
C13 P1 C6 C5 49.05(19) . . . . ?
C13 P1 C6 C1 -124.57(15) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C13 C18 C17 C16 2.4(4) . . . . ?
C13 C18 O1 C19 -129.0(6) . . . . ?
C40 C39 C43 C42 -51.57(15) . . . . ?
C81 C80 C87 C85 1.0(3) . . . . ?
C81 C80 B1 C64 -138.63(18) . . . . ?
C81 C80 B1 C72 98.37(19) . . . . ?
C81 C80 B1 C56 -22.5(2) . . . . ?
C77 C76 C74 C73 1.6(3) . . . . ?
C77 C76 C74 C75 -177.50(17) . . . . ?
C5 C6 C1 C2 -0.6(3) . . . . ?
C43 C42 C41 Rh1 -106.55(12) . . . . ?
C43 C42 C41 C40 -33.56(17) . . . . ?
C43 C39 C40 Rh1 106.83(12) . . . . ?
C43 C39 C40 C41 34.30(17) . . . . ?
C1 C6 C5 C53 179.6(2) . . . . ?
C1 C6 C5 C4 0.3(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C60 C58 C59 F23 156.03(18) . . . . ?
C60 C58 C59 F22 -85.8(2) . . . . ?
C60 C58 C59 F24 36.1(3) . . . . ?
C60 C61 C63 C56 -0.3(3) . . . . ?
C60 C61 C62 F3 -162.3(5) . . . . ?
C60 C61 C62 F2 -40.2(6) . . . . ?
C60 C61 C62 F1 74.2(5) . . . . ?
C60 C61 C62 F3A 130.1(7) . . . . ?
C60 C61 C62 F1A 9.1(8) . . . . ?
C60 C61 C62 F2A -119.2(8) . . . . ?
C87 C80 C81 C82 -1.4(3) . . . . ?
C87 C80 B1 C64 47.7(2) . . . . ?
C87 C80 B1 C72 -75.3(2) . . . . ?
C87 C80 B1 C56 163.76(17) . . . . ?
C87 C85 C86 F9 32.4(5) . . . . ?
C87 C85 C86 F7 -99.6(4) . . . . ?
C87 C85 C86 F8 144.3(2) . . . . ?
C87 C85 C86 F9A -41.1(4) . . . . ?
C87 C85 C86 F8A 62.1(11) . . . . ?
C87 C85 C86 F7A -131.8(7) . . . . ?
C36 C31 C32 C33 -1.7(3) . . . . ?
C11 C12 C50 C51 55.1(2) . . . . ?
C11 C12 C50 C52 -67.0(2) . . . . ?
C35 C36 C44 C46 -58.4(2) . . . . ?
C35 C36 C44 C45 66.1(2) . . . . ?
C35 C34 C33 C32 1.5(3) . . . . ?
C53 C5 C4 C3 -178.9(2) . . . . ?
C63 C56 B1 C80 -51.8(2) . . . . ?
C63 C56 B1 C64 69.3(2) . . . . ?
C63 C56 B1 C72 -167.25(17) . . . . ?
C63 C61 C62 F3 16.2(6) . . . . ?
C63 C61 C62 F2 138.4(6) . . . . ?
C63 C61 C62 F1 -107.3(5) . . . . ?
C63 C61 C62 F3A -51.4(7) . . . . ?
C63 C61 C62 F1A -172.4(7) . . . . ?
C63 C61 C62 F2A 59.3(9) . . . . ?
C47 C30 C29 C28 175.22(17) . . . . ?
C44 C36 C35 C34 178.54(18) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C68 C69 C71 C64 3.5(3) . . . . ?
C68 C69 C70 F14 121.8(2) . . . . ?
C68 C69 C70 F15 2.4(3) . . . . ?
C68 C69 C70 F13 -119.0(2) . . . . ?
C68 C66 C67 F5A 145.5(6) . . . . ?
C68 C66 C67 F6A 38.9(6) . . . . ?
C68 C66 C67 F4A -84.1(9) . . . . ?
C68 C66 C67 F4 -13.4(9) . . . . ?
C68 C66 C67 F5 -121.1(5) . . . . ?
C68 C66 C67 F6 125.9(8) . . . . ?
C32 C31 C36 C35 2.6(3) . . . . ?
C32 C31 C36 C44 -177.50(17) . . . . ?
C59 C58 C60 C61 179.00(18) . . . . ?
C84 C85 C86 F9 -149.4(4) . . . . ?
C84 C85 C86 F7 78.6(4) . . . . ?
C84 C85 C86 F8 -37.5(3) . . . . ?
C84 C85 C86 F9A 137.1(3) . . . . ?
C84 C85 C86 F8A -119.7(10) . . . . ?
C84 C85 C86 F7A 46.5(8) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C65 C64 C71 C69 -2.8(3) . . . . ?
C65 C64 B1 C80 33.6(3) . . . . ?
C65 C64 B1 C72 151.20(19) . . . . ?
C65 C64 B1 C56 -85.7(2) . . . . ?
C65 C66 C67 F5A -35.7(7) . . . . ?
C65 C66 C67 F6A -142.3(5) . . . . ?
C65 C66 C67 F4A 94.7(9) . . . . ?
C65 C66 C67 F4 165.4(8) . . . . ?
C65 C66 C67 F5 57.7(6) . . . . ?
C65 C66 C67 F6 -55.3(9) . . . . ?
C85 C84 C82 C81 0.3(3) . . . . ?
C85 C84 C82 C83 179.2(2) . . . . ?
C14 C13 C18 O1A 164.2(10) . . . . ?
C14 C13 C18 C17 -1.1(3) . . . . ?
C14 C13 C18 O1 -165.1(6) . . . . ?
C18 O1A C19 C24 -139.3(13) . . . . ?
C18 O1A C19 C20 68(3) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C18 C17 C16 C15 -1.7(4) . . . . ?
C17 C18 O1 C19 66.5(12) . . . . ?
C17 C16 C15 C14 -0.3(4) . . . . ?
C82 C84 C85 C87 -0.7(3) . . . . ?
C82 C84 C85 C86 -178.9(2) . . . . ?
C62 C61 C63 C56 -178.83(19) . . . . ?
C70 C69 C71 C64 -176.04(18) . . . . ?
C70 C69 C68 C66 178.6(2) . . . . ?
C19 O1A C18 C13 179.4(18) . . . . ?
C19 O1A C18 C17 -17(3) . . . . ?
C19 C24 C23 C22 1.5(3) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
B1 C80 C81 C82 -175.52(17) . . . . ?
B1 C80 C87 C85 175.15(18) . . . . ?
B1 C64 C71 C69 -175.82(18) . . . . ?
B1 C64 C65 C66 172.7(2) . . . . ?
B1 C72 C73 C74 -178.72(17) . . . . ?
B1 C72 C79 C77 179.32(17) . . . . ?
B1 C56 C63 C61 179.63(17) . . . . ?
C20 C19 O1 C18 -14.6(13) . . . . ?
C4 C5 C53 C55 68.3(3) . . . . ?
C4 C5 C53 C54 -55.6(3) . . . . ?
O1 C18 C17 C16 165.7(6) . . . . ?
O1 C19 C20 C21 -169.8(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 233.6 41.6 ?
2 0.000 0.500 0.500 233.6 41.6 ?
3 0.435 0.094 0.063 7.3 0.0 ?
4 0.435 0.406 0.563 7.3 0.0 ?
5 0.565 0.594 0.437 7.3 0.0 ?
6 0.565 0.906 0.938 7.3 0.0 ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
