#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:02:40 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707720.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_7707720
loop_
_publ_author_name
'Barnett, Harrison J.'
'Hill, Anthony F.'
_publ_section_title
;
 Benzyne addition to a metal-carbon multiple bond.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9383
_journal_page_last               9387
_journal_paper_doi               10.1039/d1dt01402a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H50.5 Cl3.5 P4 Rh2'
_chemical_formula_sum            'C60 H50.5 Cl3.5 P4 Rh2'
_chemical_formula_weight         1225.28
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.99510(10)
_cell_length_b                   14.99510(10)
_cell_length_c                   26.1521(4)
_cell_measurement_reflns_used    6864
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.7770
_cell_measurement_theta_min      4.1720
_cell_volume                     5880.38(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  22.00   1.00    1.00    --  -36.03  19.00  90.00   74
  2  ω     40.00  78.00   1.00    1.00    --   36.03-125.00  60.00   38
  3  ω     56.00  90.00   1.00    1.00    --  105.15 -95.00 -30.00   34
  4  ω    108.00 173.00   1.00    1.00    --  105.15 111.00  60.00   65
  5  ω    104.00 174.00   1.00    1.00    --  105.15 111.00 -30.00   70
  6  ω    106.00 175.00   1.00    1.00    --  105.15 111.00   0.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0143410000
_diffrn_orient_matrix_UB_12      0.0228663000
_diffrn_orient_matrix_UB_13      -0.0567924000
_diffrn_orient_matrix_UB_21      -0.0784477000
_diffrn_orient_matrix_UB_22      0.0661886000
_diffrn_orient_matrix_UB_23      0.0023963000
_diffrn_orient_matrix_UB_31      0.0648157000
_diffrn_orient_matrix_UB_32      0.0751768000
_diffrn_orient_matrix_UB_33      0.0154066000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10253
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.952
_diffrn_reflns_theta_min         4.169
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 2173 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0602P)²+2.7805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                5367
_reflns_number_total             5538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01402a2.cif
_cod_data_source_block           hb_1285_9_1_scale
_cod_depositor_comments
'Adding full bibliography for 7707720--7707721.cif.'
_cod_original_cell_volume        5880.38(12)
_cod_original_formula_sum        'C60 H50.50 Cl3.50 P4 Rh2'
_cod_database_code               7707720
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C7, C5, C3, C6, C4, C2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C10, C8, C12, C13, C11, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Rh1, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C7 \\sim C5 \\sim C3 \\sim C6 \\sim C4 \\sim C2: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
C10 \\sim C8 \\sim C12 \\sim C13 \\sim C11 \\sim C9: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl3(0.25) C7(0.5) H7(0.5) C6(0.5) H6(0.5) C5(0.5) H5(0.5) C4(0.5)
 H4(0.5) C3(0.5) C2(0.5) C8(0.25) C13(0.25) H13(0.25) C12(0.25) H12(0.25)
 C11(0.25) H11(0.25) C10(0.25) H10(0.25) C9(0.25) H9(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C5(H5), C4(H4), C44(H44), C53(H53), C54(H54), C36(H36),
 C13(H13), C12(H12), C11(H11), C10(H10), C9(H9), C46(H46), C32(H32), C43(H43),
 C22(H22), C56(H56), C45(H45), C23(H23), C42(H42), C33(H33), C52(H52), C26(H26),
  C34(H34), C25(H25), C55(H55), C24(H24), C35(H35)
5.c Fitted hexagon refined as free rotating group:
 C7(C6,C5,C4,C3,C2), C8(C13,C12,C11,C10,C9)
;
_ins_header
;
TITL HB_1285_9_1_scale in P4(1)2(1)2 
REM P4(1)2(1)2 (#92 in standard setting)
CELL 1.54184  14.995112  14.995112  26.152081  90.0000  90.0000  90.0000
ZERR    4.00   0.000118   0.000118   0.000369   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z+1/2 
SYMM -y+1/2, x+1/2, z+1/4 
SYMM  y+1/2,-x+1/2, z+3/4 
SYMM -x+1/2, y+1/2,-z+1/4 
SYMM  x+1/2,-y+1/2,-z+3/4 
SYMM  y, x,-z 
SYMM -y,-x,-z+1/2 
SFAC C H P Cl Rh
UNIT 240.00 200.00 16.00 12.00 8.00
TREF
HKLF 4
END
;
_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 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.663
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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 0.72103(2) 0.62823(3) 0.45228(2) 0.02168(13) Uani 1 1 d . U . . .
Cl2 Cl 0.76663(9) 0.76663(9) 0.500000 0.0294(4) Uani 1 2 d S T P A .
Cl1 Cl 0.85525(9) 0.62881(10) 0.39653(5) 0.0307(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6543(5) 0.5067(5) 0.4116(3) 0.0282(15) Uani 0.25 1 d . . . A -3
P1 P 0.79612(9) 0.53093(9) 0.50892(5) 0.0220(3) Uani 1 1 d . . . . .
P2 P 0.72023(9) 0.63580(9) 0.60285(4) 0.0214(3) Uani 1 1 d . . . . .
C7 C 0.5036(6) 0.4993(6) 0.4832(4) 0.051(4) Uani 0.5 1 d . U . A -1
H7 H 0.464444 0.511891 0.509831 0.062 Uiso 0.5 1 calc R . . A -1
C6 C 0.4854(5) 0.4297(6) 0.4497(5) 0.066(4) Uani 0.5 1 d G U . A -1
H6 H 0.434002 0.395738 0.453888 0.079 Uiso 0.5 1 calc R . . A -1
C5 C 0.5439(7) 0.4109(6) 0.4099(4) 0.054(3) Uani 0.5 1 d G U . A -1
H5 H 0.531671 0.364387 0.387477 0.065 Uiso 0.5 1 calc R . . A -1
C4 C 0.6206(6) 0.4618(6) 0.4036(3) 0.040(3) Uani 0.5 1 d G U . A -1
H4 H 0.659782 0.449189 0.377008 0.048 Uiso 0.5 1 calc R . . A -1
C3 C 0.6389(5) 0.5313(5) 0.4371(3) 0.029(2) Uani 0.5 1 d G U . A -1
C2 C 0.5804(6) 0.5501(5) 0.4769(3) 0.032(2) Uani 0.5 1 d G U . A -1
C44 C 0.9892(5) 0.7486(6) 0.6579(3) 0.053(2) Uani 1 1 d . . . . .
H44 H 1.042981 0.771422 0.669865 0.064 Uiso 1 1 calc R . . . .
C31 C 0.9141(4) 0.5444(4) 0.5232(2) 0.0283(12) Uani 1 1 d . . . . .
C53 C 0.5782(6) 0.6473(5) 0.7349(3) 0.062(2) Uani 1 1 d . . . . .
H53 H 0.541439 0.688951 0.750682 0.074 Uiso 1 1 calc R . . . .
C54 C 0.5942(6) 0.5669(6) 0.7580(3) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.568188 0.553787 0.789446 0.064 Uiso 1 1 calc R . . . .
C36 C 0.9587(4) 0.4743(5) 0.5459(3) 0.0398(15) Uani 1 1 d . . . . .
H36 H 0.929979 0.419968 0.550783 0.048 Uiso 1 1 calc R . . . .
C14 C 0.7451(4) 0.5271(4) 0.5727(2) 0.0250(11) Uani 1 1 d . . . . .
H14A H 0.784623 0.494295 0.595255 0.030 Uiso 1 1 calc R . . . .
H14B H 0.689888 0.493642 0.570330 0.030 Uiso 1 1 calc R . . . .
C8 C 0.6598(12) 0.5169(11) 0.4104(8) 0.034(5) Uani 0.25 1 d . U . A -2
C13 C 0.5684(11) 0.5013(11) 0.4099(7) 0.033(4) Uani 0.25 1 d G U . A -2
H13 H 0.530259 0.538912 0.427805 0.039 Uiso 0.25 1 calc R . . A -2
C12 C 0.5341(9) 0.4297(12) 0.3825(7) 0.037(4) Uani 0.25 1 d G U . A -2
H12 H 0.472929 0.419322 0.382119 0.044 Uiso 0.25 1 calc R . . A -2
C11 C 0.5911(11) 0.3736(10) 0.3557(6) 0.042(4) Uani 0.25 1 d G U . A -2
H11 H 0.568126 0.325616 0.337359 0.051 Uiso 0.25 1 calc R . . A -2
C10 C 0.6825(11) 0.3891(11) 0.3562(6) 0.041(4) Uani 0.25 1 d G U . A -2
H10 H 0.720653 0.351500 0.338284 0.050 Uiso 0.25 1 calc R . . A -2
C9 C 0.7168(9) 0.4607(12) 0.3836(8) 0.037(4) Uani 0.25 1 d G U . A -2
H9 H 0.777985 0.471090 0.383970 0.044 Uiso 0.25 1 calc R . . A -2
C41 C 0.8281(4) 0.6810(4) 0.6228(2) 0.0280(12) Uani 1 1 d . . . . .
C46 C 0.8891(4) 0.6247(5) 0.6471(2) 0.0368(13) Uani 1 1 d . . . . .
H46 H 0.875544 0.564710 0.651666 0.044 Uiso 1 1 calc R . . . .
C1 C 0.6248(4) 0.6248(4) 0.500000 0.0242(14) Uani 1 2 d S T P A .
C32 C 0.9570(4) 0.6252(5) 0.5146(2) 0.0326(12) Uani 1 1 d . . . . .
H32 H 0.927138 0.671680 0.498492 0.039 Uiso 1 1 calc R . . . .
C43 C 0.9298(5) 0.8045(5) 0.6341(3) 0.0425(16) Uani 1 1 d . . . . .
H43 H 0.943838 0.864301 0.629186 0.051 Uiso 1 1 calc R . . . .
C51 C 0.6700(4) 0.6045(4) 0.6639(2) 0.0281(12) Uani 1 1 d . . . . .
C22 C 0.8412(7) 0.3926(5) 0.4445(3) 0.064(3) Uani 1 1 d . . . . .
H22 H 0.883036 0.432574 0.431712 0.076 Uiso 1 1 calc R . . . .
C56 C 0.6857(4) 0.5228(4) 0.6871(2) 0.0314(13) Uani 1 1 d . . . . .
H56 H 0.720669 0.480204 0.670884 0.038 Uiso 1 1 calc R . . . .
C45 C 0.9706(5) 0.6586(6) 0.6645(3) 0.0523(19) Uani 1 1 d . . . . .
H45 H 1.011716 0.621274 0.680344 0.063 Uiso 1 1 calc R . . . .
C21 C 0.7889(4) 0.4160(4) 0.4867(2) 0.0310(12) Uani 1 1 d . . . . .
C23 C 0.8309(8) 0.3111(6) 0.4221(4) 0.077(3) Uani 1 1 d . . . . .
H23 H 0.864138 0.296849 0.393182 0.092 Uiso 1 1 calc R . . . .
C42 C 0.8473(4) 0.7705(4) 0.6170(2) 0.0315(12) Uani 1 1 d . . . . .
H42 H 0.805852 0.808367 0.601858 0.038 Uiso 1 1 calc R . . . .
C33 C 1.0456(4) 0.6359(5) 0.5304(3) 0.0430(16) Uani 1 1 d . . . . .
H33 H 1.074679 0.689937 0.525164 0.052 Uiso 1 1 calc R . . . .
C52 C 0.6162(5) 0.6666(5) 0.6883(3) 0.0444(17) Uani 1 1 d . . . . .
H52 H 0.605791 0.721651 0.673134 0.053 Uiso 1 1 calc R . . . .
C26 C 0.7292(5) 0.3547(4) 0.5053(2) 0.0381(14) Uani 1 1 d . . . . .
H26 H 0.694260 0.369336 0.533457 0.046 Uiso 1 1 calc R . . . .
C34 C 1.0895(4) 0.5664(6) 0.5536(3) 0.054(2) Uani 1 1 d . . . . .
H34 H 1.148262 0.573732 0.564150 0.065 Uiso 1 1 calc R . . . .
C25 C 0.7199(6) 0.2728(4) 0.4833(3) 0.0485(17) Uani 1 1 d . . . . .
H25 H 0.678725 0.232279 0.496133 0.058 Uiso 1 1 calc R . . . .
C55 C 0.6492(5) 0.5052(5) 0.7344(2) 0.0442(17) Uani 1 1 d . . . . .
H55 H 0.661650 0.451399 0.750589 0.053 Uiso 1 1 calc R . . . .
C24 C 0.7726(7) 0.2504(5) 0.4415(3) 0.063(2) Uani 1 1 d . . . . .
H24 H 0.767896 0.194078 0.426790 0.076 Uiso 1 1 calc R . . . .
C35 C 1.0471(5) 0.4852(6) 0.5616(3) 0.057(2) Uani 1 1 d . . . . .
H35 H 1.077339 0.438492 0.577249 0.068 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -9 -8 0.0980
1 9 8 0.0980
9 -1 -4 0.0955
-9 1 4 0.0955
4 0 15 0.0799
1 7 -13 0.0431
-6 -3 -13 0.0730
-4 -8 5 0.0990
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
Cl2 Rh1 Rh1 50.84(3) . 7_556 ?
Cl1 Rh1 Rh1 144.46(3) . 7_556 ?
Cl1 Rh1 Cl2 93.90(4) . . ?
Cl1 Rh1 C2 146.84(15) . . ?
Cl3 Rh1 Rh1 120.76(19) . 7_556 ?
Cl3 Rh1 Cl2 170.36(18) . . ?
Cl3 Rh1 Cl1 94.7(2) . . ?
Cl3 Rh1 P1 90.45(19) . . ?
Cl3 Rh1 P2 86.91(19) . 7_556 ?
P1 Rh1 Rh1 89.24(3) . 7_556 ?
P1 Rh1 Cl2 93.95(3) . . ?
P1 Rh1 Cl1 89.09(5) . . ?
P1 Rh1 P2 175.74(5) . 7_556 ?
P1 Rh1 C2 87.2(2) . . ?
P2 Rh1 Rh1 89.24(3) 7_556 7_556 ?
P2 Rh1 Cl2 88.17(3) 7_556 . ?
P2 Rh1 Cl1 94.46(5) 7_556 . ?
P2 Rh1 C2 88.5(2) 7_556 . ?
C3 Rh1 Rh1 102.1(2) . 7_556 ?
C3 Rh1 Cl2 152.7(2) . . ?
C3 Rh1 Cl1 113.3(2) . . ?
C3 Rh1 P1 88.2(3) . . ?
C3 Rh1 P2 88.2(3) . 7_556 ?
C3 Rh1 C2 33.64(14) . . ?
C2 Rh1 Rh1 68.45(15) . 7_556 ?
C2 Rh1 Cl2 119.22(15) . . ?
C8 Rh1 Rh1 122.7(5) . 7_556 ?
C8 Rh1 Cl2 170.8(5) . . ?
C8 Rh1 Cl1 92.8(5) . . ?
C8 Rh1 P1 92.4(6) . . ?
C8 Rh1 P2 85.1(6) . 7_556 ?
C1 Rh1 Rh1 33.6(2) . 7_556 ?
C1 Rh1 Cl2 84.5(2) . . ?
C1 Rh1 Cl1 174.90(7) . . ?
C1 Rh1 Cl3 87.3(3) . . ?
C1 Rh1 P1 86.21(4) . . ?
C1 Rh1 P2 90.33(3) . 7_556 ?
C1 Rh1 C3 68.5(3) . . ?
C1 Rh1 C2 34.9(2) . . ?
C1 Rh1 C8 89.4(6) . . ?
Rh1 Cl2 Rh1 78.33(5) . 7_556 ?
C31 P1 Rh1 121.56(19) . . ?
C31 P1 C14 102.8(2) . . ?
C31 P1 C21 103.2(3) . . ?
C14 P1 Rh1 112.94(18) . . ?
C21 P1 Rh1 110.85(19) . . ?
C21 P1 C14 103.6(3) . . ?
C14 P2 Rh1 109.50(18) . 7_556 ?
C41 P2 Rh1 119.2(2) . 7_556 ?
C41 P2 C14 105.7(3) . . ?
C51 P2 Rh1 115.5(2) . 7_556 ?
C51 P2 C14 103.3(3) . . ?
C51 P2 C41 102.2(3) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C2 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 Rh1 144.4(5) . . ?
C2 C3 Rh1 95.5(5) . . ?
C2 C3 C4 120.0 . . ?
C7 C2 Rh1 170.7(4) . . ?
C7 C2 C1 139.6(6) . . ?
C3 C2 Rh1 50.8(3) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 100.4(6) . . ?
C1 C2 Rh1 49.5(3) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.3(6) . . ?
C45 C44 H44 119.4 . . ?
C36 C31 P1 118.3(5) . . ?
C36 C31 C32 120.7(6) . . ?
C32 C31 P1 120.9(4) . . ?
C54 C53 H53 119.9 . . ?
C54 C53 C52 120.3(7) . . ?
C52 C53 H53 119.9 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.6(6) . . ?
C55 C54 H54 120.2 . . ?
C31 C36 H36 120.1 . . ?
C31 C36 C35 119.7(7) . . ?
C35 C36 H36 120.1 . . ?
P1 C14 P2 116.3(3) . . ?
P1 C14 H14A 108.2 . . ?
P1 C14 H14B 108.2 . . ?
P2 C14 H14A 108.2 . . ?
P2 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C13 C8 Rh1 123.0(9) . . ?
C13 C8 C9 120.0 . . ?
C9 C8 Rh1 117.0(9) . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C46 C41 P2 118.9(5) . . ?
C42 C41 P2 120.9(5) . . ?
C42 C41 C46 120.0(6) . . ?
C41 C46 H46 120.0 . . ?
C41 C46 C45 120.0(7) . . ?
C45 C46 H46 120.0 . . ?
Rh1 C1 Rh1 112.7(4) . 7_556 ?
C2 C1 Rh1 151.3(5) . 7_556 ?
C2 C1 Rh1 95.6(3) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(6) . . ?
C33 C32 H32 120.3 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.5(7) . . ?
C42 C43 H43 120.2 . . ?
C56 C51 P2 122.7(4) . . ?
C52 C51 P2 118.1(5) . . ?
C52 C51 C56 119.2(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.1(7) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 C51 119.7(6) . . ?
C55 C56 H56 120.1 . . ?
C44 C45 C46 119.2(7) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C22 C21 P1 117.1(5) . . ?
C26 C21 P1 124.0(5) . . ?
C26 C21 C22 118.5(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(8) . . ?
C24 C23 H23 119.6 . . ?
C41 C42 C43 119.9(6) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C53 C52 C51 120.6(6) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.3(6) . . ?
C25 C26 H26 119.3 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C26 C25 H25 120.2 . . ?
C26 C25 C24 119.5(7) . . ?
C24 C25 H25 120.2 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(6) . . ?
C56 C55 H55 119.7 . . ?
C23 C24 C25 119.8(7) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 C36 119.6(7) . . ?
C34 C35 H35 120.2 . . ?
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 Rh1 3.1785(7) 7_556 ?
Rh1 Cl2 2.5164(15) . ?
Rh1 Cl1 2.4853(13) . ?
Rh1 Cl3 2.336(7) . ?
Rh1 P1 2.3643(13) . ?
Rh1 P2 2.3697(13) 7_556 ?
Rh1 C3 1.945(7) . ?
Rh1 C2 2.497(8) . ?
Rh1 C8 2.198(12) . ?
Rh1 C1 1.909(4) . ?
P1 C31 1.820(6) . ?
P1 C14 1.837(5) . ?
P1 C21 1.821(6) . ?
P2 C14 1.848(6) . ?
P2 C41 1.830(6) . ?
P2 C51 1.826(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.3900 . ?
C7 C2 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C1 1.435(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.373(11) . ?
C44 C45 1.389(12) . ?
C31 C36 1.380(8) . ?
C31 C32 1.389(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(11) . ?
C53 C52 1.375(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.385(10) . ?
C36 H36 0.9300 . ?
C36 C35 1.397(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C8 C13 1.3900 . ?
C8 C9 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C41 C46 1.398(9) . ?
C41 C42 1.381(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.399(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.400(8) . ?
C43 H43 0.9300 . ?
C43 C42 1.410(9) . ?
C51 C56 1.388(8) . ?
C51 C52 1.387(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.399(9) . ?
C22 C23 1.364(11) . ?
C56 H56 0.9300 . ?
C56 C55 1.377(8) . ?
C45 H45 0.9300 . ?
C21 C26 1.373(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.360(12) . ?
C42 H42 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.375(10) . ?
C52 H52 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.363(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.390(11) . ?
C55 H55 0.9300 . ?
C24 H24 0.9300 . ?
C35 H35 0.9300 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.8252 -8.6566 -7.5814 0.2208 -0.5264 -0.8211
0.8252 8.6566 7.5814 -0.2208 0.5264 0.8211
9.3095 -1.3994 -4.2870 0.3450 -0.8332 0.4322
-9.3095 1.3994 4.2870 -0.3450 0.8332 -0.4322
4.4038 -0.3589 15.1355 -0.8046 -0.3330 0.4916
0.5249 6.5524 -12.5558 0.8704 0.3624 0.3332
-5.6975 -2.5514 -13.0157 0.5991 0.2469 -0.7616
-4.0313 -8.3703 5.0850 -0.5380 -0.2256 -0.8122
