#------------------------------------------------------------------------------
#$Date: 2017-03-04 16:05:09 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/54/4125424.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_4125424
loop_
_publ_author_name
'Piou, Tiffany'
'Romanov-Michailidis, Fedor'
'Romanova-Michaelides, Maria'
'Jackson, Kelvin E.'
'Semakul, Natthawat'
'Taggart, Trevor D.'
'Newell, Brian S.'
'Rithner, Christopher D.'
'Paton, Robert S.'
'Rovis, Tomislav'
_publ_section_title
;
 Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand
 Properties in Rh(III)-Catalyzed C-H Activation Reactions: An Experimental
 and Computational Study.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1296
_journal_page_last               1310
_journal_paper_doi               10.1021/jacs.6b11670
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C42 H39 Cl4 Rh2, 0.5(C42 H38 Cl4 Rh2), 3(C H2 Cl2)'
_chemical_formula_sum            'C33 H32 Cl6 Rh1.5'
_chemical_formula_weight         795.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.1935(11)
_cell_angle_beta                 115.7566(10)
_cell_angle_gamma                95.4782(11)
_cell_formula_units_Z            4
_cell_length_a                   14.9273(3)
_cell_length_b                   15.2598(3)
_cell_length_c                   16.0016(4)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.91
_cell_measurement_theta_min      2.89
_cell_volume                     3135.34(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62910
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.397
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         15544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0489
_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)+(0.0751P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10307
_reflns_number_total             15544
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Rh17.cif
_cod_data_source_block           rovis229
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125410--4125429.cif.
;
_cod_original_formula_sum        'C33 H32 Cl6 Rh1.50'
_cod_database_code               4125424
_shelx_shelxl_version_number     2014/7
_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_min   0.743
_shelx_estimated_absorpt_t_max   0.920
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
Rh1 Rh 0.52278(3) 0.81530(3) 0.72303(3) 0.01062(11) Uani 1 1 d . .
Cl1 Cl 0.42963(11) 0.83772(10) 0.81191(11) 0.0173(3) Uani 1 1 d . .
Cl2 Cl 0.64750(10) 0.75589(9) 0.84728(10) 0.0135(3) Uani 1 1 d . .
C1 C 0.3936(4) 0.7382(4) 0.5934(4) 0.0144(12) Uani 1 1 d . .
H1A H 0.3275 0.7109 0.5890 0.017 Uiso 1 1 calc R U
C2 C 0.4187(5) 0.8286(4) 0.5867(4) 0.0156(12) Uani 1 1 d . .
C3 C 0.5192(5) 0.8383(4) 0.5938(4) 0.0154(12) Uani 1 1 d . .
C4 C 0.5810(5) 0.9195(4) 0.5894(4) 0.0199(13) Uani 1 1 d . .
H4A H 0.5768 0.9765 0.6293 0.024 Uiso 1 1 calc R U
H4B H 0.5523 0.9228 0.5218 0.024 Uiso 1 1 calc R U
C5 C 0.6914(5) 0.9127(4) 0.6255(5) 0.0203(13) Uani 1 1 d . .
H5A H 0.7251 0.9253 0.6967 0.024 Uiso 1 1 calc R U
H5B H 0.7268 0.9593 0.6091 0.024 Uiso 1 1 calc R U
C6 C 0.6995(5) 0.8175(4) 0.5799(5) 0.0234(14) Uani 1 1 d . .
H6A H 0.7718 0.8167 0.5981 0.028 Uiso 1 1 calc R U
H6B H 0.6615 0.8033 0.5086 0.028 Uiso 1 1 calc R U
C7 C 0.6563(5) 0.7427(4) 0.6130(5) 0.0180(13) Uani 1 1 d . .
H7A H 0.6485 0.6812 0.5718 0.022 Uiso 1 1 calc R U
H7B H 0.7044 0.7467 0.6806 0.022 Uiso 1 1 calc R U
C8 C 0.5551(4) 0.7552(4) 0.6059(4) 0.0138(12) Uani 1 1 d . .
C9 C 0.4748(4) 0.6917(4) 0.6047(4) 0.0123(12) Uani 1 1 d . .
C10 C 0.3497(5) 0.8945(4) 0.5661(4) 0.0158(12) Uani 1 1 d . .
C11 C 0.3793(5) 0.9857(4) 0.6230(5) 0.0203(13) Uani 1 1 d . .
H11A H 0.4445 1.0071 0.6780 0.024 Uiso 1 1 calc R U
C12 C 0.3132(5) 1.0448(4) 0.5990(5) 0.0217(14) Uani 1 1 d . .
H12A H 0.3333 1.1069 0.6373 0.026 Uiso 1 1 calc R U
C13 C 0.2176(5) 1.0134(4) 0.5188(5) 0.0212(14) Uani 1 1 d . .
H13A H 0.1729 1.0543 0.5021 0.025 Uiso 1 1 calc R U
C14 C 0.1869(5) 0.9229(4) 0.4630(4) 0.0203(14) Uani 1 1 d . .
H14A H 0.1210 0.9016 0.4089 0.024 Uiso 1 1 calc R U
C15 C 0.2526(5) 0.8642(4) 0.4867(4) 0.0177(13) Uani 1 1 d . .
H15A H 0.2315 0.8021 0.4484 0.021 Uiso 1 1 calc R U
C16 C 0.4716(4) 0.5971(4) 0.6118(4) 0.0130(12) Uani 1 1 d . .
C17 C 0.3804(5) 0.5433(4) 0.5926(4) 0.0175(13) Uani 1 1 d . .
H17A H 0.3214 0.5687 0.5762 0.021 Uiso 1 1 calc R U
C18 C 0.3740(5) 0.4539(4) 0.5968(5) 0.0237(14) Uani 1 1 d . .
H18A H 0.3108 0.4182 0.5828 0.028 Uiso 1 1 calc R U
C19 C 0.4581(5) 0.4164(4) 0.6212(4) 0.0226(14) Uani 1 1 d . .
H19A H 0.4538 0.3550 0.6251 0.027 Uiso 1 1 calc R U
C20 C 0.5497(5) 0.4682(4) 0.6403(5) 0.0241(15) Uani 1 1 d . .
H20A H 0.6080 0.4418 0.6555 0.029 Uiso 1 1 calc R U
C21 C 0.5562(5) 0.5575(4) 0.6372(4) 0.0191(13) Uani 1 1 d . .
H21A H 0.6200 0.5932 0.6527 0.023 Uiso 1 1 calc R U
Rh2 Rh 0.76449(3) 0.90419(3) 0.94676(3) 0.01067(11) Uani 1 1 d . .
Cl3 Cl 0.63646(11) 0.96417(9) 0.82522(10) 0.0140(3) Uani 1 1 d . .
Cl4 Cl 0.85629(11) 0.87707(10) 0.85587(11) 0.0188(3) Uani 1 1 d . .
C22 C 0.8947(4) 0.9880(4) 1.0714(4) 0.0129(12) Uani 1 1 d . .
H22A H 0.9581 1.0174 1.0723 0.015 Uiso 1 1 calc R U
C23 C 0.8096(4) 1.0297(4) 1.0602(4) 0.0131(12) Uani 1 1 d . .
C24 C 0.7362(4) 0.9654(4) 1.0668(4) 0.0140(12) Uani 1 1 d . .
C25 C 0.6359(5) 0.9757(4) 1.0658(4) 0.0200(13) Uani 1 1 d . .
H25A H 0.5834 0.9680 0.9987 0.024 Uiso 1 1 calc R U
H25B H 0.6434 1.0381 1.1050 0.024 Uiso 1 1 calc R U
C26 C 0.6008(5) 0.9045(5) 1.1064(5) 0.0288(16) Uani 1 1 d . .
H26A H 0.6425 0.9226 1.1776 0.035 Uiso 1 1 calc R U
H26B H 0.5290 0.9038 1.0914 0.035 Uiso 1 1 calc R U
C27 C 0.6101(5) 0.8105(5) 1.0651(5) 0.0263(15) Uani 1 1 d . .
H27A H 0.5706 0.7933 0.9937 0.032 Uiso 1 1 calc R U
H27B H 0.5809 0.7659 1.0882 0.032 Uiso 1 1 calc R U
C28 C 0.7225(5) 0.8051(4) 1.0943(4) 0.0195(13) Uani 1 1 d . .
H28A H 0.7574 0.8048 1.1628 0.023 Uiso 1 1 calc R U
H28B H 0.7247 0.7471 1.0542 0.023 Uiso 1 1 calc R U
C29 C 0.7778(4) 0.8849(4) 1.0812(4) 0.0142(12) Uani 1 1 d . .
C30 C 0.8761(4) 0.8982(4) 1.0837(4) 0.0135(12) Uani 1 1 d . .
C31 C 0.8035(5) 1.1232(4) 1.0460(4) 0.0156(12) Uani 1 1 d . .
C32 C 0.7154(5) 1.1579(4) 1.0240(5) 0.0229(14) Uani 1 1 d . .
H32A H 0.6553 1.1205 1.0147 0.027 Uiso 1 1 calc R U
C33 C 0.7144(6) 1.2461(5) 1.0154(5) 0.0286(16) Uani 1 1 d . .
H33A H 0.6543 1.2693 1.0022 0.034 Uiso 1 1 calc R U
C34 C 0.7997(6) 1.3005(4) 1.0259(4) 0.0265(16) Uani 1 1 d . .
H34A H 0.7981 1.3608 1.0192 0.032 Uiso 1 1 calc R U
C35 C 0.8882(6) 1.2671(4) 1.0465(5) 0.0274(16) Uani 1 1 d . .
H35A H 0.9472 1.3046 1.0538 0.033 Uiso 1 1 calc R U
C36 C 0.8904(5) 1.1791(4) 1.0564(4) 0.0201(13) Uani 1 1 d . .
H36A H 0.9509 1.1564 1.0702 0.024 Uiso 1 1 calc R U
C37 C 0.9535(5) 0.8405(4) 1.1090(4) 0.0156(12) Uani 1 1 d . .
C38 C 1.0560(5) 0.8831(4) 1.1604(5) 0.0215(14) Uani 1 1 d . .
H38A H 1.0759 0.9474 1.1725 0.026 Uiso 1 1 calc R U
C39 C 1.1299(5) 0.8320(5) 1.1942(5) 0.0273(16) Uani 1 1 d . .
H39A H 1.1996 0.8619 1.2319 0.033 Uiso 1 1 calc R U
C40 C 1.1021(5) 0.7382(5) 1.1732(5) 0.0253(15) Uani 1 1 d . .
H40A H 1.1526 0.7036 1.1968 0.030 Uiso 1 1 calc R U
C41 C 1.0008(5) 0.6941(4) 1.1180(5) 0.0273(16) Uani 1 1 d . .
H41A H 0.9834 0.6590 1.1562 0.033 Uiso 1 1 calc R U
H41B H 0.9950 0.6488 1.0606 0.033 Uiso 1 1 calc R U
C42 C 0.9265(5) 0.7446(4) 1.0850(5) 0.0251(15) Uani 1 1 d . .
H42A H 0.8571 0.7140 1.0461 0.030 Uiso 1 1 calc R U
Rh3 Rh 0.92124(3) 0.40258(3) 0.39294(3) 0.00858(11) Uani 1 1 d . .
Cl5 Cl 0.86224(10) 0.33828(9) 0.48847(10) 0.0134(3) Uani 1 1 d . .
Cl6 Cl 0.90774(10) 0.55474(9) 0.46945(9) 0.0108(3) Uani 1 1 d . .
C43 C 0.8083(4) 0.3101(4) 0.2595(4) 0.0107(11) Uani 1 1 d . .
H43A H 0.7450 0.2713 0.2501 0.013 Uiso 1 1 calc R U
C44 C 0.8165(4) 0.3994(4) 0.2466(4) 0.0105(11) Uani 1 1 d . .
C45 C 0.9197(4) 0.4296(4) 0.2644(4) 0.0116(11) Uani 1 1 d . .
C46 C 0.9669(4) 0.5179(4) 0.2566(4) 0.0130(12) Uani 1 1 d . .
H46A H 0.9822 0.5688 0.3139 0.016 Uiso 1 1 calc R U
H46B H 0.9181 0.5327 0.1984 0.016 Uiso 1 1 calc R U
C47 C 1.0658(5) 0.5080(4) 0.2502(4) 0.0203(14) Uani 1 1 d . .
H47A H 1.0482 0.4691 0.1850 0.024 Uiso 1 1 calc R U
H47B H 1.1029 0.5693 0.2589 0.024 Uiso 1 1 calc R U
C48 C 1.1353(5) 0.4656(4) 0.3263(4) 0.0163(13) Uani 1 1 d . .
H48A H 1.2001 0.4657 0.3231 0.020 Uiso 1 1 calc R U
H48B H 1.1512 0.5030 0.3915 0.020 Uiso 1 1 calc R U
C49 C 1.0842(4) 0.3671(4) 0.3093(4) 0.0131(12) Uani 1 1 d . .
H49A H 1.0876 0.3262 0.2543 0.016 Uiso 1 1 calc R U
H49B H 1.1219 0.3467 0.3674 0.016 Uiso 1 1 calc R U
C50 C 0.9738(4) 0.3588(4) 0.2881(4) 0.0119(11) Uani 1 1 d . .
C51 C 0.9051(4) 0.2828(4) 0.2851(4) 0.0118(11) Uani 1 1 d . .
C52 C 0.7301(4) 0.4460(4) 0.2131(4) 0.0122(12) Uani 1 1 d . .
C53 C 0.7454(5) 0.5413(4) 0.2307(4) 0.0160(12) Uani 1 1 d . .
H53A H 0.8122 0.5783 0.2687 0.019 Uiso 1 1 calc R U
C54 C 0.6633(5) 0.5816(4) 0.1929(4) 0.0178(13) Uani 1 1 d . .
H54A H 0.6743 0.6463 0.2041 0.021 Uiso 1 1 calc R U
C55 C 0.5642(5) 0.5290(4) 0.1384(4) 0.0196(13) Uani 1 1 d . .
H55A H 0.5081 0.5571 0.1120 0.024 Uiso 1 1 calc R U
C56 C 0.5493(5) 0.4338(4) 0.1235(5) 0.0208(14) Uani 1 1 d . .
H56A H 0.4823 0.3971 0.0869 0.025 Uiso 1 1 calc R U
C57 C 0.6306(5) 0.3928(4) 0.1611(4) 0.0184(13) Uani 1 1 d . .
H57A H 0.6193 0.3283 0.1520 0.022 Uiso 1 1 calc R U
C58 C 0.9232(4) 0.1912(4) 0.3007(4) 0.0112(11) Uani 1 1 d . .
C59 C 0.8515(5) 0.1351(4) 0.3129(4) 0.0153(12) Uani 1 1 d . .
H59A H 0.7939 0.1564 0.3133 0.018 Uiso 1 1 calc R U
C60 C 0.8652(5) 0.0486(4) 0.3244(4) 0.0185(13) Uani 1 1 d . .
H60A H 0.8167 0.0109 0.3323 0.022 Uiso 1 1 calc R U
C61 C 0.9502(5) 0.0171(4) 0.3243(4) 0.0173(13) Uani 1 1 d . .
H61A H 0.9601 -0.0415 0.3333 0.021 Uiso 1 1 calc R U
C62 C 1.0196(5) 0.0712(4) 0.3109(4) 0.0188(13) Uani 1 1 d . .
H62A H 1.0770 0.0495 0.3105 0.023 Uiso 1 1 calc R U
C63 C 1.0064(5) 0.1576(4) 0.2982(4) 0.0177(13) Uani 1 1 d . .
H63A H 1.0540 0.1938 0.2877 0.021 Uiso 1 1 calc R U
C64 C 0.6943(6) 0.5262(5) 0.8853(5) 0.0307(17) Uani 1 1 d . .
H64A H 0.6264 0.4868 0.8392 0.037 Uiso 1 1 calc R U
H64B H 0.6952 0.5874 0.8737 0.037 Uiso 1 1 calc R U
Cl7 Cl 0.78760(17) 0.47857(18) 0.86544(16) 0.0561(6) Uani 1 1 d . .
Cl8 Cl 0.71539(12) 0.53708(11) 1.00600(11) 0.0234(3) Uani 1 1 d . .
C65 C 0.3800(6) 0.7896(5) 0.2264(5) 0.0333(17) Uani 1 1 d . .
H65A H 0.3882 0.8534 0.2222 0.040 Uiso 1 1 calc R U
H65B H 0.3125 0.7546 0.1737 0.040 Uiso 1 1 calc R U
Cl9 Cl 0.47723(15) 0.73936(15) 0.21251(14) 0.0414(5) Uani 1 1 d . .
Cl10 Cl 0.38651(15) 0.78937(16) 0.33946(13) 0.0451(5) Uani 1 1 d . .
C66 C 0.9409(5) 0.7780(5) 0.4298(5) 0.0240(14) Uani 1 1 d . .
H66A H 0.9778 0.8413 0.4703 0.029 Uiso 1 1 calc R U
H66B H 0.9785 0.7350 0.4627 0.029 Uiso 1 1 calc R U
Cl11 Cl 0.93817(13) 0.76159(10) 0.31710(12) 0.0266(4) Uani 1 1 d . .
Cl12 Cl 0.81565(14) 0.75975(12) 0.41876(14) 0.0339(4) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
C1 Rh1 C2 39.6(2) . .
C1 Rh1 C3 65.3(2) . .
C2 Rh1 C3 39.5(2) . .
C1 Rh1 C9 38.9(2) . .
C2 Rh1 C9 66.4(2) . .
C3 Rh1 C9 65.5(2) . .
C1 Rh1 C8 65.4(2) . .
C2 Rh1 C8 66.3(2) . .
C3 Rh1 C8 38.9(2) . .
C9 Rh1 C8 39.2(2) . .
C1 Rh1 Cl1 93.66(16) . .
C2 Rh1 Cl1 102.05(16) . .
C3 Rh1 Cl1 139.11(16) . .
C9 Rh1 Cl1 119.77(15) . .
C8 Rh1 Cl1 158.07(16) . .
C1 Rh1 Cl3 148.81(16) . .
C2 Rh1 Cl3 109.62(16) . .
C3 Rh1 Cl3 93.11(16) . .
C9 Rh1 Cl3 151.48(15) . .
C8 Rh1 Cl3 112.41(16) . .
Cl1 Rh1 Cl3 88.74(5) . .
C1 Rh1 Cl2 127.29(16) . .
C2 Rh1 Cl2 161.50(16) . .
C3 Rh1 Cl2 130.11(16) . .
C9 Rh1 Cl2 95.73(15) . .
C8 Rh1 Cl2 97.10(15) . .
Cl1 Rh1 Cl2 90.71(5) . .
Cl3 Rh1 Cl2 83.70(5) . .
Rh2 Cl2 Rh1 96.36(5) . .
C9 C1 C2 110.6(5) . .
C9 C1 Rh1 72.7(3) . .
C2 C1 Rh1 70.7(3) . .
C1 C2 C3 106.1(5) . .
C1 C2 C10 126.1(5) . .
C3 C2 C10 127.5(5) . .
C1 C2 Rh1 69.8(3) . .
C3 C2 Rh1 71.1(3) . .
C10 C2 Rh1 128.5(4) . .
C8 C3 C2 109.2(5) . .
C8 C3 C4 122.7(5) . .
C2 C3 C4 128.1(5) . .
C8 C3 Rh1 71.5(3) . .
C2 C3 Rh1 69.4(3) . .
C4 C3 Rh1 125.5(4) . .
C3 C4 C5 111.4(5) . .
C4 C5 C6 110.6(5) . .
C5 C6 C7 111.7(5) . .
C8 C7 C6 110.5(5) . .
C3 C8 C9 107.3(5) . .
C3 C8 C7 122.1(5) . .
C9 C8 C7 130.4(5) . .
C3 C8 Rh1 69.6(3) . .
C9 C8 Rh1 70.2(3) . .
C7 C8 Rh1 127.6(4) . .
C1 C9 C8 106.8(5) . .
C1 C9 C16 123.8(5) . .
C8 C9 C16 129.4(5) . .
C1 C9 Rh1 68.4(3) . .
C8 C9 Rh1 70.6(3) . .
C16 C9 Rh1 126.5(4) . .
C15 C10 C11 119.0(5) . .
C15 C10 C2 118.8(5) . .
C11 C10 C2 122.2(5) . .
C12 C11 C10 119.9(6) . .
C11 C12 C13 120.0(6) . .
C14 C13 C12 120.6(6) . .
C15 C14 C13 119.5(6) . .
C14 C15 C10 121.0(6) . .
C21 C16 C17 117.3(5) . .
C21 C16 C9 123.0(5) . .
C17 C16 C9 119.6(5) . .
C18 C17 C16 121.3(6) . .
C19 C18 C17 120.2(6) . .
C18 C19 C20 119.7(6) . .
C21 C20 C19 119.9(6) . .
C20 C21 C16 121.5(6) . .
C22 Rh2 C30 39.8(2) . .
C22 Rh2 C23 39.2(2) . .
C30 Rh2 C23 66.6(2) . .
C22 Rh2 C29 65.6(2) . .
C30 Rh2 C29 39.3(2) . .
C23 Rh2 C29 65.7(2) . .
C22 Rh2 C24 65.5(2) . .
C30 Rh2 C24 66.1(2) . .
C23 Rh2 C24 39.2(2) . .
C29 Rh2 C24 38.9(2) . .
C22 Rh2 Cl4 92.82(16) . .
C30 Rh2 Cl4 99.89(16) . .
C23 Rh2 Cl4 120.75(16) . .
C29 Rh2 Cl4 136.34(16) . .
C24 Rh2 Cl4 158.04(16) . .
C22 Rh2 Cl2 152.28(15) . .
C30 Rh2 Cl2 112.70(16) . .
C23 Rh2 Cl2 150.15(16) . .
C29 Rh2 Cl2 94.48(16) . .
C24 Rh2 Cl2 111.63(16) . .
Cl4 Rh2 Cl2 89.07(5) . .
C22 Rh2 Cl3 123.91(15) . .
C30 Rh2 Cl3 159.26(15) . .
C23 Rh2 Cl3 92.80(15) . .
C29 Rh2 Cl3 130.73(16) . .
C24 Rh2 Cl3 96.54(15) . .
Cl4 Rh2 Cl3 92.92(5) . .
Cl2 Rh2 Cl3 83.55(5) . .
Rh1 Cl3 Rh2 96.33(5) . .
C23 C22 C30 109.7(5) . .
C23 C22 Rh2 71.9(3) . .
C30 C22 Rh2 70.6(3) . .
C22 C23 C24 107.2(5) . .
C22 C23 C31 123.9(5) . .
C24 C23 C31 128.9(5) . .
C22 C23 Rh2 68.9(3) . .
C24 C23 Rh2 71.4(3) . .
C31 C23 Rh2 125.4(4) . .
C29 C24 C23 107.6(5) . .
C29 C24 C25 122.3(5) . .
C23 C24 C25 130.0(5) . .
C29 C24 Rh2 69.7(3) . .
C23 C24 Rh2 69.4(3) . .
C25 C24 Rh2 128.9(4) . .
C24 C25 C26 111.5(5) . .
C27 C26 C25 111.8(5) . .
C26 C27 C28 111.7(6) . .
C29 C28 C27 111.6(5) . .
C30 C29 C24 108.9(5) . .
C30 C29 C28 129.4(5) . .
C24 C29 C28 121.7(5) . .
C30 C29 Rh2 69.2(3) . .
C24 C29 Rh2 71.4(3) . .
C28 C29 Rh2 127.1(4) . .
C29 C30 C22 106.6(5) . .
C29 C30 C37 128.8(5) . .
C22 C30 C37 123.9(5) . .
C29 C30 Rh2 71.5(3) . .
C22 C30 Rh2 69.6(3) . .
C37 C30 Rh2 130.8(4) . .
C32 C31 C36 118.4(6) . .
C32 C31 C23 122.8(6) . .
C36 C31 C23 118.8(5) . .
C33 C32 C31 120.8(7) . .
C34 C33 C32 120.6(6) . .
C33 C34 C35 119.9(6) . .
C36 C35 C34 120.0(7) . .
C35 C36 C31 120.3(6) . .
C38 C37 C42 118.7(5) . .
C38 C37 C30 119.1(5) . .
C42 C37 C30 122.2(6) . .
C37 C38 C39 120.4(6) . .
C40 C39 C38 120.1(6) . .
C39 C40 C41 120.2(6) . .
C40 C41 C42 120.1(6) . .
C41 C42 C37 120.2(6) . .
C43 Rh3 C51 39.6(2) . .
C43 Rh3 C50 65.6(2) . .
C51 Rh3 C50 39.4(2) . .
C43 Rh3 C44 38.7(2) . .
C51 Rh3 C44 65.9(2) . .
C50 Rh3 C44 65.3(2) . .
C43 Rh3 C45 65.0(2) . .
C51 Rh3 C45 65.5(2) . .
C50 Rh3 C45 38.5(2) . .
C44 Rh3 C45 39.0(2) . .
C43 Rh3 Cl5 94.00(15) . .
C51 Rh3 Cl5 102.13(15) . .
C50 Rh3 Cl5 138.80(15) . .
C44 Rh3 Cl5 120.59(15) . .
C45 Rh3 Cl5 158.36(16) . .
C43 Rh3 Cl6 150.71(15) . 2_766
C51 Rh3 Cl6 111.38(15) . 2_766
C50 Rh3 Cl6 93.91(16) . 2_766
C44 Rh3 Cl6 151.02(15) . 2_766
C45 Rh3 Cl6 112.38(16) . 2_766
Cl5 Rh3 Cl6 88.38(5) . 2_766
C43 Rh3 Cl6 126.11(14) . .
C51 Rh3 Cl6 161.44(15) . .
C50 Rh3 Cl6 131.66(15) . .
C44 Rh3 Cl6 95.74(14) . .
C45 Rh3 Cl6 98.73(15) . .
Cl5 Rh3 Cl6 89.48(5) . .
Cl6 Rh3 Cl6 83.05(5) 2_766 .
Rh3 Cl6 Rh3 96.95(5) 2_766 .
C44 C43 C51 109.4(5) . .
C44 C43 Rh3 72.0(3) . .
C51 C43 Rh3 70.7(3) . .
C43 C44 C45 107.3(5) . .
C43 C44 C52 124.0(5) . .
C45 C44 C52 128.5(5) . .
C43 C44 Rh3 69.3(3) . .
C45 C44 Rh3 70.8(3) . .
C52 C44 Rh3 128.8(4) . .
C50 C45 C44 108.4(5) . .
C50 C45 C46 122.9(5) . .
C44 C45 C46 128.6(5) . .
C50 C45 Rh3 70.1(3) . .
C44 C45 Rh3 70.2(3) . .
C46 C45 Rh3 127.3(4) . .
C45 C46 C47 110.2(4) . .
C48 C47 C46 112.4(5) . .
C49 C48 C47 110.7(5) . .
C50 C49 C48 112.1(5) . .
C45 C50 C51 108.5(5) . .
C45 C50 C49 122.3(5) . .
C51 C50 C49 129.1(5) . .
C45 C50 Rh3 71.4(3) . .
C51 C50 Rh3 69.9(3) . .
C49 C50 Rh3 125.8(4) . .
C43 C51 C50 106.3(5) . .
C43 C51 C58 124.0(5) . .
C50 C51 C58 129.7(5) . .
C43 C51 Rh3 69.6(3) . .
C50 C51 Rh3 70.7(3) . .
C58 C51 Rh3 126.0(4) . .
C53 C52 C57 119.4(5) . .
C53 C52 C44 121.6(5) . .
C57 C52 C44 119.0(5) . .
C54 C53 C52 119.8(6) . .
C53 C54 C55 121.1(6) . .
C54 C55 C56 118.7(5) . .
C57 C56 C55 120.8(6) . .
C56 C57 C52 120.1(6) . .
C63 C58 C59 119.1(5) . .
C63 C58 C51 121.7(5) . .
C59 C58 C51 119.2(5) . .
C60 C59 C58 120.0(5) . .
C59 C60 C61 120.2(6) . .
C62 C61 C60 119.9(5) . .
C61 C62 C63 120.7(6) . .
C62 C63 C58 120.1(6) . .
Cl7 C64 Cl8 110.9(4) . .
Cl10 C65 Cl9 110.3(4) . .
Cl11 C66 Cl12 111.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C1 2.113(6) .
Rh1 C2 2.125(6) .
Rh1 C3 2.149(6) .
Rh1 C9 2.170(5) .
Rh1 C8 2.175(5) .
Rh1 Cl1 2.3827(14) .
Rh1 Cl3 2.4490(14) .
Rh1 Cl2 2.4712(14) .
Cl2 Rh2 2.4521(14) .
C1 C9 1.426(8) .
C1 C2 1.434(8) .
C2 C3 1.444(8) .
C2 C10 1.491(8) .
C3 C8 1.442(8) .
C3 C4 1.505(8) .
C4 C5 1.513(9) .
C5 C6 1.523(9) .
C6 C7 1.551(8) .
C7 C8 1.498(8) .
C8 C9 1.458(8) .
C9 C16 1.470(8) .
C10 C15 1.398(8) .
C10 C11 1.400(8) .
C11 C12 1.386(8) .
C12 C13 1.390(9) .
C13 C14 1.384(9) .
C14 C15 1.378(8) .
C16 C21 1.388(8) .
C16 C17 1.393(8) .
C17 C18 1.376(8) .
C18 C19 1.365(9) .
C19 C20 1.385(9) .
C20 C21 1.370(9) .
Rh2 C22 2.114(6) .
Rh2 C30 2.127(6) .
Rh2 C23 2.154(5) .
Rh2 C29 2.159(5) .
Rh2 C24 2.182(5) .
Rh2 Cl4 2.3981(14) .
Rh2 Cl3 2.4756(14) .
C22 C23 1.433(8) .
C22 C30 1.444(8) .
C23 C24 1.454(8) .
C23 C31 1.495(8) .
C24 C29 1.445(8) .
C24 C25 1.515(8) .
C25 C26 1.536(9) .
C26 C27 1.495(9) .
C27 C28 1.549(9) .
C28 C29 1.508(8) .
C29 C30 1.443(8) .
C30 C37 1.487(8) .
C31 C32 1.394(8) .
C31 C36 1.408(9) .
C32 C33 1.382(9) .
C33 C34 1.375(10) .
C34 C35 1.392(10) .
C35 C36 1.387(9) .
C37 C38 1.389(9) .
C37 C42 1.404(9) .
C38 C39 1.392(8) .
C39 C40 1.377(9) .
C40 C41 1.383(10) .
C41 C42 1.388(8) .
Rh3 C43 2.130(5) .
Rh3 C51 2.144(5) .
Rh3 C50 2.155(5) .
Rh3 C44 2.165(5) .
Rh3 C45 2.173(5) .
Rh3 Cl5 2.3904(14) .
Rh3 Cl6 2.4457(14) 2_766
Rh3 Cl6 2.4564(13) .
Cl6 Rh3 2.4457(14) 2_766
C43 C44 1.423(8) .
C43 C51 1.449(8) .
C44 C45 1.447(8) .
C44 C52 1.481(7) .
C45 C50 1.427(7) .
C45 C46 1.514(8) .
C46 C47 1.543(8) .
C47 C48 1.531(8) .
C48 C49 1.531(8) .
C49 C50 1.518(8) .
C50 C51 1.450(8) .
C51 C58 1.500(7) .
C52 C53 1.399(8) .
C52 C57 1.403(8) .
C53 C54 1.380(8) .
C54 C55 1.396(9) .
C55 C56 1.401(9) .
C56 C57 1.377(8) .
C58 C63 1.402(8) .
C58 C59 1.412(8) .
C59 C60 1.393(8) .
C60 C61 1.400(8) .
C61 C62 1.381(9) .
C62 C63 1.395(8) .
C64 Cl7 1.747(6) .
C64 Cl8 1.784(7) .
C65 Cl10 1.769(7) .
C65 Cl9 1.779(7) .
C66 Cl11 1.749(6) .
C66 Cl12 1.788(7) .
