#------------------------------------------------------------------------------
#$Date: 2017-01-29 17:08:14 +0200 (Sun, 29 Jan 2017) $
#$Revision: 191070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/20/4322076.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_4322076
loop_
_publ_author_name
'Takafumi Iwasa'
'Hitoshi Shimada'
'Atsushi Takami'
'Hiroyuki Matsuzaka'
'Youichi Ishii'
'Masanobu Hidai'
_publ_contact_author
;
    Masanobu Hidai
  Department of Chemistry and Biotechnology, Graduate School of Engineering,
  The University of Tokyo, Hongo, Bunkyo-Ku, Tokyo 113-8656, Japan
;
_publ_contact_author_fax         ' +81-3-5800-6945 '
_publ_contact_author_phone       ' +81-3-3812-2111 ext 7261 '
_publ_section_title
;
 Preparation of Cationic Dinuclear Hydrido Complexes of Ruthenium,
 Rhodium, and Iridium with Bridging Thiolato Ligands and Their Reactions
 with Nitrosobenzene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2851
_journal_page_last               2859
_journal_paper_doi               10.1021/ic981274e
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C58.5 H75 B Cl2 O0.5 Rh3 S2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Jul 22 21:43:39 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                98.453(8)
_cell_angle_beta                 93.899(7)
_cell_angle_gamma                91.642(8)
_cell_formula_units_Z            4.00
_cell_length_a                   9.0280(8)
_cell_length_b                   17.032(2)
_cell_length_c                   37.455(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      37.53
_cell_measurement_theta_min      27.34
_cell_volume                     5679.2(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.00632
_diffrn_orient_matrix_UB_12      -0.04750
_diffrn_orient_matrix_UB_13      0.01279
_diffrn_orient_matrix_UB_21      0.01342
_diffrn_orient_matrix_UB_22      0.03567
_diffrn_orient_matrix_UB_23      0.02380
_diffrn_orient_matrix_UB_31      -0.11011
_diffrn_orient_matrix_UB_32      -0.00073
_diffrn_orient_matrix_UB_33      0.00164
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.47
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20727
_diffrn_reflns_theta_max         25.0088
_diffrn_reflns_theta_min         2.505
_diffrn_standards_decay_%        -0.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 10.637
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2544.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.150
_refine_diff_density_max         -0.56340
_refine_diff_density_min         0.69800
_refine_ls_extinction_coef       0.03074
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.510
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         9625
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         3.3400
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0290
_cod_data_source_file            ic981274e_7.cif
_cod_data_source_block
'[Cp*3Rh3(-Cl)2(3-S)(-SPri)][BPh4].5(CH3COCH3)(Compound11b.5acet)'
_cod_depositor_comments
;
 Changing the values of the _geom_angle_atom_site_label_1,
 _geom_angle_atom_site_label_2, _geom_angle_atom_site_label_3,
 _geom_bond_atom_site_label_1 and _geom_bond_atom_site_label_2
 data items to match the _atom_site_label data item values.

 Antanas Vaitkus,
 2017-01-29

 Changing the _geom_bond_publ_flag tag to the _geom_angle_publ_flag tag
 and the _geom_angle_publ_flag tag to the _geom_bond_publ_flag tag.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        5679(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C58.5 H75 Rh3 S2 Cl2 B O0.5'
_cod_database_code               4322076
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Rh1 0.17937(8) 0.32632(4) 0.31576(2) 0.0437(3) Uij ? ?
Rh2 0.01368(8) 0.45405(4) 0.38523(2) 0.0354(2) Uij ? ?
Rh3 0.06296(9) 0.24921(4) 0.39356(2) 0.0510(3) Uij ? ?
Rh4 0.03496(8) 0.80366(4) 0.14807(2) 0.0408(2) Uij ? ?
Rh5 0.14887(8) 0.76542(4) 0.05735(2) 0.0416(2) Uij ? ?
Rh6 0.22158(7) 0.95721(4) 0.11023(2) 0.0342(2) Uij ? ?
Cl1 0.2422(2) 0.4537(1) 0.35393(6) 0.0448(8) Uij ? ?
Cl2 0.2920(3) 0.2519(1) 0.36125(6) 0.0608(9) Uij ? ?
Cl3 -0.0811(3) 0.7492(1) 0.08784(6) 0.0537(8) Uij ? ?
Cl4 -0.0110(2) 0.9428(1) 0.13958(6) 0.0442(8) Uij ? ?
S1 -0.0308(3) 0.3268(1) 0.35018(6) 0.0436(8) Uij ? ?
S2 0.1151(3) 0.3767(1) 0.42851(6) 0.0421(8) Uij ? ?
S3 0.2488(2) 0.8212(1) 0.11599(6) 0.0391(7) Uij ? ?
S4 0.1114(2) 0.9009(1) 0.05213(6) 0.0366(7) Uij ? ?
O1 0.317(2) 0.8117(9) 0.4713(5) 0.297(9) Uij ? ?
C1 0.061(1) 0.3089(9) 0.2639(3) 0.080(5) Uij ? ?
C2 0.140(2) 0.2408(7) 0.2686(3) 0.085(5) Uij ? ?
C3 0.298(1) 0.2641(6) 0.2723(3) 0.069(4) Uij ? ?
C4 0.310(1) 0.3449(6) 0.2705(2) 0.048(3) Uij ? ?
C5 0.163(1) 0.3729(6) 0.2654(2) 0.055(4) Uij ? ?
C6 -0.102(1) 0.3120(8) 0.2563(3) 0.138(6) Uij ? ?
C7 0.074(2) 0.1594(7) 0.2674(3) 0.187(7) Uij ? ?
C8 0.422(2) 0.2112(6) 0.2763(3) 0.118(5) Uij ? ?
C9 0.450(1) 0.3953(6) 0.2731(2) 0.069(4) Uij ? ?
C10 0.128(1) 0.4565(7) 0.2597(3) 0.092(5) Uij ? ?
C11 -0.032(1) 0.5695(6) 0.4164(3) 0.053(4) Uij ? ?
C12 -0.141(1) 0.5115(6) 0.4202(3) 0.053(4) Uij ? ?
C13 -0.2108(10) 0.4853(5) 0.3858(3) 0.049(3) Uij ? ?
C14 -0.148(1) 0.5248(6) 0.3601(3) 0.048(3) Uij ? ?
C15 -0.039(1) 0.5766(5) 0.3798(3) 0.048(4) Uij ? ?
C16 0.060(1) 0.6218(6) 0.4462(3) 0.117(5) Uij ? ?
C17 -0.183(1) 0.4895(7) 0.4559(3) 0.111(5) Uij ? ?
C18 -0.344(1) 0.4282(6) 0.3782(3) 0.083(4) Uij ? ?
C19 -0.202(1) 0.5216(6) 0.3216(3) 0.080(4) Uij ? ?
C20 0.061(1) 0.6339(6) 0.3632(3) 0.089(5) Uij ? ?
C21 -0.117(1) 0.2060(6) 0.4202(4) 0.069(5) Uij ? ?
C22 0.017(2) 0.1864(6) 0.4388(3) 0.077(5) Uij ? ?
C23 0.096(1) 0.1372(7) 0.4146(4) 0.082(5) Uij ? ?
C24 0.010(2) 0.1223(6) 0.3803(4) 0.079(5) Uij ? ?
C25 -0.120(1) 0.1607(7) 0.3851(3) 0.077(5) Uij ? ?
C26 -0.239(1) 0.2520(6) 0.4371(4) 0.135(6) Uij ? ?
C27 0.058(1) 0.2136(6) 0.4784(3) 0.121(6) Uij ? ?
C28 0.242(2) 0.1015(6) 0.4221(3) 0.126(6) Uij ? ?
C29 0.050(2) 0.0649(6) 0.3489(3) 0.132(6) Uij ? ?
C30 -0.250(1) 0.1566(6) 0.3566(4) 0.116(6) Uij ? ?
C31 0.315(1) 0.3945(6) 0.4362(2) 0.057(4) Uij ? ?
C32 0.382(1) 0.3420(6) 0.4612(3) 0.088(5) Uij ? ?
C33 0.3492(10) 0.4824(6) 0.4501(2) 0.067(4) Uij ? ?
C34 0.148(1) 0.7675(7) 0.1946(3) 0.060(4) Uij ? ?
C35 0.051(1) 0.8281(6) 0.2062(2) 0.055(4) Uij ? ?
C36 -0.100(1) 0.8001(6) 0.1947(2) 0.052(4) Uij ? ?
C37 -0.093(1) 0.7241(6) 0.1756(3) 0.059(4) Uij ? ?
C38 0.061(1) 0.7033(6) 0.1750(3) 0.065(4) Uij ? ?
C39 0.313(1) 0.7696(7) 0.2033(3) 0.114(5) Uij ? ?
C40 0.092(1) 0.9057(6) 0.2293(3) 0.092(5) Uij ? ?
C41 -0.236(1) 0.8446(6) 0.2025(3) 0.089(5) Uij ? ?
C42 -0.224(1) 0.6737(6) 0.1590(3) 0.111(5) Uij ? ?
C43 0.112(2) 0.6235(7) 0.1597(3) 0.139(6) Uij ? ?
C44 0.332(1) 0.6885(7) 0.0454(3) 0.072(5) Uij ? ?
C45 0.200(2) 0.6421(6) 0.0426(3) 0.069(4) Uij ? ?
C46 0.105(1) 0.6635(6) 0.0147(3) 0.065(4) Uij ? ?
C47 0.175(1) 0.7234(6) -0.0003(3) 0.061(4) Uij ? ?
C48 0.313(1) 0.7418(6) 0.0200(3) 0.069(4) Uij ? ?
C49 0.469(1) 0.6817(7) 0.0695(3) 0.135(6) Uij ? ?
C50 0.172(2) 0.5739(6) 0.0625(3) 0.150(6) Uij ? ?
C51 -0.042(1) 0.6252(7) 0.0017(3) 0.128(6) Uij ? ?
C52 0.123(1) 0.7589(7) -0.0326(3) 0.108(5) Uij ? ?
C53 0.430(1) 0.7985(6) 0.0110(3) 0.122(5) Uij ? ?
C54 0.3972(10) 1.0121(5) 0.1492(2) 0.044(3) Uij ? ?
C55 0.4536(9) 0.9884(5) 0.1148(3) 0.044(3) Uij ? ?
C56 0.3810(9) 1.0330(5) 0.0899(2) 0.041(3) Uij ? ?
C57 0.2787(10) 1.0843(5) 0.1088(2) 0.044(3) Uij ? ?
C58 0.291(1) 1.0694(5) 0.1449(2) 0.047(3) Uij ? ?
C59 0.452(1) 0.9857(6) 0.1838(3) 0.079(4) Uij ? ?
C60 0.5772(10) 0.9332(6) 0.1072(3) 0.071(4) Uij ? ?
C61 0.414(1) 1.0318(5) 0.0509(3) 0.065(4) Uij ? ?
C62 0.193(1) 1.1478(5) 0.0936(3) 0.071(4) Uij ? ?
C63 0.203(1) 1.1101(5) 0.1745(3) 0.068(4) Uij ? ?
C64 -0.0868(9) 0.9181(5) 0.0500(2) 0.046(3) Uij ? ?
C65 -0.1626(9) 0.8689(6) 0.0166(2) 0.064(4) Uij ? ?
C66 -0.1126(9) 1.0055(6) 0.0509(3) 0.065(4) Uij ? ?
C67 0.5241(10) 0.4105(5) 0.1033(3) 0.043(3) Uij ? ?
C68 0.634(1) 0.4687(5) 0.1032(3) 0.055(4) Uij ? ?
C69 0.684(1) 0.4944(6) 0.0718(3) 0.069(4) Uij ? ?
C70 0.616(1) 0.4621(7) 0.0390(3) 0.076(5) Uij ? ?
C71 0.507(1) 0.4053(6) 0.0375(3) 0.069(4) Uij ? ?
C72 0.463(1) 0.3793(5) 0.0683(3) 0.060(4) Uij ? ?
C73 0.5544(9) 0.2954(5) 0.1441(2) 0.036(3) Uij ? ?
C74 0.6057(10) 0.2452(5) 0.1162(2) 0.051(3) Uij ? ?
C75 0.677(1) 0.1748(6) 0.1200(3) 0.069(4) Uij ? ?
C76 0.697(1) 0.1506(6) 0.1527(3) 0.067(4) Uij ? ?
C77 0.645(1) 0.1972(6) 0.1816(3) 0.069(4) Uij ? ?
C78 0.579(1) 0.2675(5) 0.1772(3) 0.056(4) Uij ? ?
C79 0.5237(10) 0.4471(5) 0.1756(2) 0.037(3) Uij ? ?
C80 0.668(1) 0.4557(5) 0.1924(2) 0.052(3) Uij ? ?
C81 0.714(1) 0.5135(6) 0.2210(3) 0.057(4) Uij ? ?
C82 0.613(1) 0.5670(5) 0.2351(2) 0.058(4) Uij ? ?
C83 0.472(1) 0.5618(5) 0.2195(3) 0.058(4) Uij ? ?
C84 0.4274(9) 0.5024(5) 0.1905(2) 0.049(3) Uij ? ?
C85 0.2922(10) 0.3673(5) 0.1389(2) 0.041(3) Uij ? ?
C86 0.224(1) 0.3219(5) 0.1613(3) 0.059(4) Uij ? ?
C87 0.070(1) 0.3134(6) 0.1613(3) 0.075(5) Uij ? ?
C88 -0.020(1) 0.3492(7) 0.1388(4) 0.083(5) Uij ? ?
C89 0.046(1) 0.3958(7) 0.1172(3) 0.084(5) Uij ? ?
C90 0.197(1) 0.4035(6) 0.1173(3) 0.069(4) Uij ? ?
C91 0.6573(10) 0.7672(5) 0.3564(3) 0.051(4) Uij ? ?
C92 0.685(1) 0.7350(6) 0.3887(3) 0.066(4) Uij ? ?
C93 0.607(1) 0.6686(7) 0.3965(3) 0.083(5) Uij ? ?
C94 0.495(1) 0.6341(6) 0.3722(4) 0.086(5) Uij ? ?
C95 0.464(1) 0.6619(7) 0.3398(3) 0.081(5) Uij ? ?
C96 0.544(1) 0.7273(6) 0.3336(3) 0.071(4) Uij ? ?
C97 0.8918(10) 0.8043(5) 0.3233(2) 0.045(3) Uij ? ?
C98 1.040(1) 0.8271(5) 0.3293(3) 0.056(4) Uij ? ?
C99 1.145(1) 0.7881(7) 0.3089(3) 0.070(4) Uij ? ?
C100 1.110(1) 0.7277(7) 0.2813(3) 0.070(4) Uij ? ?
C101 0.962(1) 0.7069(6) 0.2734(3) 0.073(4) Uij ? ?
C102 0.858(1) 0.7446(5) 0.2943(3) 0.053(4) Uij ? ?
C103 0.658(1) 0.8960(5) 0.3221(2) 0.047(3) Uij ? ?
C104 0.723(1) 0.9360(6) 0.2969(3) 0.066(4) Uij ? ?
C105 0.643(2) 0.9855(7) 0.2769(3) 0.100(5) Uij ? ?
C106 0.497(2) 0.9983(8) 0.2826(4) 0.112(6) Uij ? ?
C107 0.431(2) 0.9617(7) 0.3073(4) 0.103(6) Uij ? ?
C108 0.508(1) 0.9105(6) 0.3259(3) 0.079(5) Uij ? ?
C109 0.812(1) 0.8989(5) 0.3848(3) 0.050(3) Uij ? ?
C110 0.929(1) 0.8803(6) 0.4084(3) 0.070(4) Uij ? ?
C111 0.969(1) 0.9243(7) 0.4418(3) 0.085(5) Uij ? ?
C112 0.892(1) 0.9893(7) 0.4537(3) 0.086(5) Uij ? ?
C113 0.773(1) 1.0098(6) 0.4318(3) 0.076(5) Uij ? ?
C114 0.737(1) 0.9653(6) 0.3983(3) 0.060(4) Uij ? ?
C115 0.399(4) 0.848(2) 0.4615(9) 0.32(1) Uij ? ?
C116 0.353(1) 0.8415(7) 0.4198(4) 0.132(5) Uij ? ?
C117 0.518(2) 0.861(1) 0.4768(6) 0.27(1) Uij ? ?
B1 0.474(1) 0.3798(6) 0.1401(3) 0.037(3) Uij ? ?
B2 0.759(1) 0.8420(6) 0.3462(3) 0.045(4) Uij ? ?
H1 -0.1318 0.2800 0.2339 0.0970 Uij ? ?
H2 -0.1522 0.2933 0.2751 0.0970 Uij ? ?
H3 -0.1276 0.3656 0.2550 0.0970 Uij ? ?
H4 0.1509 0.1236 0.2707 0.1407 Uij ? ?
H5 0.0082 0.1593 0.2861 0.1407 Uij ? ?
H6 0.0210 0.1433 0.2446 0.1407 Uij ? ?
H7 0.4798 0.2294 0.2983 0.0950 Uij ? ?
H8 0.3845 0.1587 0.2767 0.0950 Uij ? ?
H9 0.4830 0.2114 0.2566 0.0950 Uij ? ?
H10 0.4551 0.4195 0.2519 0.0491 Uij ? ?
H11 0.4516 0.4353 0.2937 0.0491 Uij ? ?
H12 0.5337 0.3630 0.2754 0.0491 Uij ? ?
H13 0.1687 0.4676 0.2382 0.0862 Uij ? ?
H14 0.0236 0.4617 0.2577 0.0862 Uij ? ?
H15 0.1707 0.4928 0.2797 0.0862 Uij ? ?
H16 0.1625 0.6163 0.4425 0.1080 Uij ? ?
H17 0.0352 0.6756 0.4461 0.1080 Uij ? ?
H18 0.0402 0.6065 0.4689 0.1080 Uij ? ?
H19 -0.1156 0.5161 0.4749 0.0787 Uij ? ?
H20 -0.2808 0.5048 0.4601 0.0787 Uij ? ?
H21 -0.1765 0.4337 0.4553 0.0787 Uij ? ?
H22 -0.3662 0.4090 0.3998 0.0696 Uij ? ?
H23 -0.4263 0.4546 0.3693 0.0696 Uij ? ?
H24 -0.3216 0.3848 0.3606 0.0696 Uij ? ?
H25 -0.2000 0.4685 0.3096 0.0639 Uij ? ?
H26 -0.3010 0.5390 0.3203 0.0639 Uij ? ?
H27 -0.1401 0.5550 0.3103 0.0639 Uij ? ?
H28 0.0404 0.6263 0.3377 0.0772 Uij ? ?
H29 0.0414 0.6871 0.3729 0.0772 Uij ? ?
H30 0.1620 0.6239 0.3688 0.0772 Uij ? ?
H31 -0.2032 0.3045 0.4465 0.1173 Uij ? ?
H32 -0.3190 0.2541 0.4194 0.1173 Uij ? ?
H33 -0.2732 0.2269 0.4562 0.1173 Uij ? ?
H34 0.0603 0.2700 0.4831 0.0985 Uij ? ?
H35 -0.0137 0.1928 0.4923 0.0985 Uij ? ?
H36 0.1532 0.1953 0.4848 0.0985 Uij ? ?
H37 0.2797 0.1210 0.4461 0.1085 Uij ? ?
H38 0.2285 0.0454 0.4192 0.1085 Uij ? ?
H39 0.3096 0.1155 0.4055 0.1085 Uij ? ?
H40 0.1473 0.0471 0.3536 0.0971 Uij ? ?
H41 -0.0187 0.0206 0.3451 0.0971 Uij ? ?
H42 0.0474 0.0901 0.3279 0.0971 Uij ? ?
H43 -0.2861 0.1032 0.3501 0.0965 Uij ? ?
H44 -0.3270 0.1884 0.3660 0.0965 Uij ? ?
H45 -0.2176 0.1758 0.3356 0.0965 Uij ? ?
H46 0.3572 0.3823 0.4136 0.0543 Uij ? ?
H47 0.4867 0.3513 0.4639 0.0815 Uij ? ?
H48 0.3420 0.3534 0.4841 0.0815 Uij ? ?
H49 0.3597 0.2880 0.4514 0.0815 Uij ? ?
H50 0.3064 0.5135 0.4333 0.0491 Uij ? ?
H51 0.3087 0.4960 0.4728 0.0491 Uij ? ?
H52 0.4538 0.4923 0.4528 0.0491 Uij ? ?
H53 0.3445 0.8200 0.2165 0.0846 Uij ? ?
H54 0.3376 0.7292 0.2174 0.0846 Uij ? ?
H55 0.3621 0.7610 0.1814 0.0846 Uij ? ?
H56 0.1613 0.9347 0.2178 0.0695 Uij ? ?
H57 0.0053 0.9355 0.2328 0.0695 Uij ? ?
H58 0.1352 0.8966 0.2521 0.0695 Uij ? ?
H59 -0.2897 0.8503 0.1804 0.0719 Uij ? ?
H60 -0.2961 0.8165 0.2166 0.0719 Uij ? ?
H61 -0.2085 0.8958 0.2155 0.0719 Uij ? ?
H62 -0.1927 0.6240 0.1479 0.0861 Uij ? ?
H63 -0.2892 0.6657 0.1773 0.0861 Uij ? ?
H64 -0.2758 0.6996 0.1413 0.0861 Uij ? ?
H65 0.2172 0.6229 0.1631 0.1336 Uij ? ?
H66 0.0688 0.5841 0.1717 0.1336 Uij ? ?
H67 0.0825 0.6127 0.1346 0.1336 Uij ? ?
H68 0.5426 0.7204 0.0658 0.1063 Uij ? ?
H69 0.4461 0.6903 0.0941 0.1063 Uij ? ?
H70 0.5073 0.6301 0.0640 0.1063 Uij ? ?
H71 0.2538 0.5704 0.0796 0.1388 Uij ? ?
H72 0.0839 0.5813 0.0747 0.1388 Uij ? ?
H73 0.1620 0.5259 0.0457 0.1388 Uij ? ?
H74 -0.0675 0.5872 0.0166 0.0878 Uij ? ?
H75 -0.1153 0.6646 0.0026 0.0878 Uij ? ?
H76 -0.0391 0.5998 -0.0226 0.0878 Uij ? ?
H77 0.1925 0.7500 -0.0504 0.0979 Uij ? ?
H78 0.0291 0.7350 -0.0420 0.0979 Uij ? ?
H79 0.1129 0.8144 -0.0258 0.0979 Uij ? ?
H80 0.4622 0.7799 -0.0122 0.0924 Uij ? ?
H81 0.3900 0.8494 0.0111 0.0924 Uij ? ?
H82 0.5120 0.8019 0.0286 0.0924 Uij ? ?
H83 0.5545 1.0001 0.1887 0.0731 Uij ? ?
H84 0.3978 1.0106 0.2030 0.0731 Uij ? ?
H85 0.4383 0.9297 0.1818 0.0731 Uij ? ?
H86 0.6652 0.9543 0.1210 0.0530 Uij ? ?
H87 0.5513 0.8829 0.1136 0.0530 Uij ? ?
H88 0.5933 0.9271 0.0822 0.0530 Uij ? ?
H89 0.3984 0.9793 0.0383 0.0475 Uij ? ?
H90 0.3493 1.0663 0.0401 0.0475 Uij ? ?
H91 0.5139 1.0492 0.0497 0.0475 Uij ? ?
H92 0.2086 1.1457 0.0687 0.0594 Uij ? ?
H93 0.0899 1.1393 0.0963 0.0594 Uij ? ?
H94 0.2254 1.1984 0.1063 0.0594 Uij ? ?
H95 0.2690 1.1411 0.1923 0.0554 Uij ? ?
H96 0.1341 1.1436 0.1646 0.0554 Uij ? ?
H97 0.1512 1.0714 0.1852 0.0554 Uij ? ?
H98 -0.1265 0.9015 0.0707 0.0444 Uij ? ?
H99 -0.1445 0.8144 0.0170 0.0468 Uij ? ?
H100 -0.2666 0.8765 0.0161 0.0468 Uij ? ?
H101 -0.1246 0.8850 -0.0044 0.0468 Uij ? ?
H102 -0.0733 1.0232 0.0305 0.0573 Uij ? ?
H103 -0.2162 1.0140 0.0505 0.0573 Uij ? ?
H104 -0.0644 1.0345 0.0724 0.0573 Uij ? ?
H105 0.6784 0.4933 0.1259 0.0698 Uij ? ?
H106 0.7624 0.5334 0.0735 0.0816 Uij ? ?
H107 0.6460 0.4792 0.0175 0.0680 Uij ? ?
H108 0.4601 0.3830 0.0147 0.0591 Uij ? ?
H109 0.3881 0.3383 0.0659 0.0653 Uij ? ?
H110 0.5919 0.2590 0.0926 0.0534 Uij ? ?
H111 0.7117 0.1437 0.0993 0.0615 Uij ? ?
H112 0.7456 0.1029 0.1555 0.0673 Uij ? ?
H113 0.6536 0.1810 0.2048 0.0648 Uij ? ?
H114 0.5484 0.2993 0.1982 0.0546 Uij ? ?
H115 0.7384 0.4190 0.1835 0.0551 Uij ? ?
H116 0.8138 0.5165 0.2309 0.0610 Uij ? ?
H117 0.6421 0.6064 0.2553 0.0680 Uij ? ?
H118 0.4021 0.5992 0.2285 0.0703 Uij ? ?
H119 0.3272 0.4999 0.1807 0.0549 Uij ? ?
H120 0.2838 0.2956 0.1772 0.0434 Uij ? ?
H121 0.0284 0.2821 0.1773 0.0776 Uij ? ?
H122 -0.1248 0.3421 0.1381 0.0682 Uij ? ?
H123 -0.0149 0.4234 0.1018 0.0746 Uij ? ?
H124 0.2371 0.4359 0.1015 0.0740 Uij ? ?
H125 0.7612 0.7596 0.4058 0.0755 Uij ? ?
H126 0.6298 0.6480 0.4184 0.0927 Uij ? ?
H127 0.4383 0.5902 0.3776 0.0902 Uij ? ?
H128 0.3902 0.6366 0.3223 0.0809 Uij ? ?
H129 0.5199 0.7471 0.3116 0.0694 Uij ? ?
H130 1.0710 0.8702 0.3477 0.0610 Uij ? ?
H131 1.2469 0.8041 0.3144 0.0605 Uij ? ?
H132 1.1841 0.7012 0.2680 0.0609 Uij ? ?
H133 0.9323 0.6667 0.2537 0.0797 Uij ? ?
H134 0.7567 0.7286 0.2884 0.0528 Uij ? ?
H135 0.8247 0.9291 0.2931 0.0750 Uij ? ?
H136 0.6898 1.0104 0.2594 0.0969 Uij ? ?
H137 0.4433 1.0327 0.2692 0.1003 Uij ? ?
H138 0.3304 0.9716 0.3118 0.1140 Uij ? ?
H139 0.4573 0.8835 0.3422 0.0830 Uij ? ?
H140 0.9833 0.8347 0.4010 0.0721 Uij ? ?
H141 1.0509 0.9092 0.4564 0.0845 Uij ? ?
H142 0.9181 1.0201 0.4766 0.0839 Uij ? ?
H143 0.7173 1.0545 0.4399 0.0910 Uij ? ?
H144 0.6561 0.9811 0.3837 0.0723 Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 234 0.003 0.002 'International Tables'
H 0 300 0.000 0.000 'International Tables'
S 0 8 0.125 0.123 'International Tables'
Cl 0 8 0.148 0.159 'International Tables'
B 0 4 0.001 0.001 'International Tables'
O 0 2 0.011 0.006 'International Tables'
Rh 0 12 -1.118 0.919 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 7 -1
-3 -1 -1
-2 1 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Rh1 Cl2 92.11(8) ? ? ? yes
Cl1 Rh1 S1 83.80(7) ? ? ? yes
Cl1 Rh1 C1 126.5(4) ? ? ? yes
Cl1 Rh1 C2 159.9(3) ? ? ? yes
Cl1 Rh1 C3 129.4(3) ? ? ? yes
Cl1 Rh1 C4 97.8(3) ? ? ? yes
Cl1 Rh1 C5 95.9(3) ? ? ? yes
Cl2 Rh1 S1 84.51(8) ? ? ? yes
Cl2 Rh1 C1 141.4(4) ? ? ? yes
Cl2 Rh1 C2 104.4(4) ? ? ? yes
Cl2 Rh1 C3 93.5(3) ? ? ? yes
Cl2 Rh1 C4 117.4(3) ? ? ? yes
Cl2 Rh1 C5 155.7(3) ? ? ? yes
S1 Rh1 C1 96.8(3) ? ? ? yes
S1 Rh1 C2 108.8(4) ? ? ? yes
S1 Rh1 C3 146.8(3) ? ? ? yes
S1 Rh1 C4 157.8(3) ? ? ? yes
S1 Rh1 C5 119.1(3) ? ? ? yes
C1 Rh1 C2 38.6(4) ? ? ? yes
C1 Rh1 C3 64.9(4) ? ? ? yes
C1 Rh1 C4 64.4(4) ? ? ? yes
C1 Rh1 C5 38.1(3) ? ? ? yes
C2 Rh1 C3 39.7(4) ? ? ? yes
C2 Rh1 C4 64.6(4) ? ? ? yes
C2 Rh1 C5 64.4(4) ? ? ? yes
C3 Rh1 C4 37.2(3) ? ? ? yes
C3 Rh1 C5 63.9(4) ? ? ? yes
C4 Rh1 C5 38.7(3) ? ? ? yes
Cl1 Rh2 S1 83.75(8) ? ? ? yes
Cl1 Rh2 S2 93.00(8) ? ? ? yes
Cl1 Rh2 C11 114.2(3) ? ? ? yes
Cl1 Rh2 C12 151.9(3) ? ? ? yes
Cl1 Rh2 C13 146.9(3) ? ? ? yes
Cl1 Rh2 C14 109.4(2) ? ? ? yes
Cl1 Rh2 C15 95.7(2) ? ? ? yes
S1 Rh2 S2 82.00(8) ? ? ? yes
S1 Rh2 C11 159.6(3) ? ? ? yes
S1 Rh2 C12 124.0(3) ? ? ? yes
S1 Rh2 C13 96.4(3) ? ? ? yes
S1 Rh2 C14 102.2(3) ? ? ? yes
S1 Rh2 C15 136.7(3) ? ? ? yes
S2 Rh2 C11 105.6(3) ? ? ? yes
S2 Rh2 C12 94.8(3) ? ? ? yes
S2 Rh2 C13 119.9(3) ? ? ? yes
S2 Rh2 C14 157.5(2) ? ? ? yes
S2 Rh2 C15 141.0(3) ? ? ? yes
C11 Rh2 C12 37.8(3) ? ? ? yes
C11 Rh2 C13 63.3(3) ? ? ? yes
C11 Rh2 C14 63.6(3) ? ? ? yes
C11 Rh2 C15 37.0(3) ? ? ? yes
C12 Rh2 C13 38.5(3) ? ? ? yes
C12 Rh2 C14 64.3(3) ? ? ? yes
C12 Rh2 C15 62.2(3) ? ? ? yes
C13 Rh2 C14 38.0(3) ? ? ? yes
C13 Rh2 C15 61.8(3) ? ? ? yes
C14 Rh2 C15 37.3(3) ? ? ? yes
Cl2 Rh3 S1 84.08(8) ? ? ? yes
Cl2 Rh3 S2 94.00(8) ? ? ? yes
Cl2 Rh3 C21 160.7(3) ? ? ? yes
Cl2 Rh3 C22 128.4(4) ? ? ? yes
Cl2 Rh3 C23 97.9(3) ? ? ? yes
Cl2 Rh3 C24 97.7(3) ? ? ? yes
Cl2 Rh3 C25 128.7(4) ? ? ? yes
S1 Rh3 S2 82.13(8) ? ? ? yes
S1 Rh3 C21 109.3(4) ? ? ? yes
S1 Rh3 C22 147.3(4) ? ? ? yes
S1 Rh3 C23 153.5(4) ? ? ? yes
S1 Rh3 C24 115.0(4) ? ? ? yes
S1 Rh3 C25 96.2(3) ? ? ? yes
S2 Rh3 C21 101.5(3) ? ? ? yes
S2 Rh3 C22 96.7(3) ? ? ? yes
S2 Rh3 C23 123.8(4) ? ? ? yes
S2 Rh3 C24 160.1(3) ? ? ? yes
S2 Rh3 C25 137.0(4) ? ? ? yes
C21 Rh3 C22 38.6(4) ? ? ? yes
C21 Rh3 C23 63.8(4) ? ? ? yes
C21 Rh3 C24 64.4(4) ? ? ? yes
C21 Rh3 C25 38.6(4) ? ? ? yes
C22 Rh3 C23 36.9(4) ? ? ? yes
C22 Rh3 C24 63.4(4) ? ? ? yes
C22 Rh3 C25 62.6(4) ? ? ? yes
C23 Rh3 C24 38.6(4) ? ? ? yes
C23 Rh3 C25 62.0(5) ? ? ? yes
C24 Rh3 C25 36.5(4) ? ? ? yes
Cl3 Rh4 Cl4 93.10(8) ? ? ? yes
Cl3 Rh4 S3 83.95(8) ? ? ? yes
Cl3 Rh4 C34 141.3(3) ? ? ? yes
Cl3 Rh4 C35 155.8(3) ? ? ? yes
Cl3 Rh4 C36 117.3(3) ? ? ? yes
Cl3 Rh4 C37 93.6(3) ? ? ? yes
Cl3 Rh4 C38 104.5(3) ? ? ? yes
Cl4 Rh4 S3 84.15(7) ? ? ? yes
Cl4 Rh4 C34 125.5(3) ? ? ? yes
Cl4 Rh4 C35 94.8(3) ? ? ? yes
Cl4 Rh4 C36 97.4(3) ? ? ? yes
Cl4 Rh4 C37 129.3(3) ? ? ? yes
Cl4 Rh4 C38 158.9(3) ? ? ? yes
S3 Rh4 C34 96.8(3) ? ? ? yes
S3 Rh4 C35 119.6(3) ? ? ? yes
S3 Rh4 C36 158.4(3) ? ? ? yes
S3 Rh4 C37 146.5(3) ? ? ? yes
S3 Rh4 C38 108.9(3) ? ? ? yes
C34 Rh4 C35 38.5(3) ? ? ? yes
C34 Rh4 C36 64.7(4) ? ? ? yes
C34 Rh4 C37 64.9(4) ? ? ? yes
C34 Rh4 C38 38.7(3) ? ? ? yes
C35 Rh4 C36 38.8(3) ? ? ? yes
C35 Rh4 C37 63.8(3) ? ? ? yes
C35 Rh4 C38 64.4(4) ? ? ? yes
C36 Rh4 C37 37.0(3) ? ? ? yes
C36 Rh4 C38 64.3(4) ? ? ? yes
C37 Rh4 C38 39.4(3) ? ? ? yes
Cl3 Rh5 S3 84.04(8) ? ? ? yes
Cl3 Rh5 S4 94.11(8) ? ? ? yes
Cl3 Rh5 C44 132.8(4) ? ? ? yes
Cl3 Rh5 C45 99.8(3) ? ? ? yes
Cl3 Rh5 C46 96.4(3) ? ? ? yes
Cl3 Rh5 C47 124.7(3) ? ? ? yes
Cl3 Rh5 C48 159.5(3) ? ? ? yes
S3 Rh5 S4 82.33(7) ? ? ? yes
S3 Rh5 C44 95.4(3) ? ? ? yes
S3 Rh5 C45 113.3(3) ? ? ? yes
S3 Rh5 C46 150.7(3) ? ? ? yes
S3 Rh5 C47 151.0(3) ? ? ? yes
S3 Rh5 C48 113.0(4) ? ? ? yes
S4 Rh5 C44 132.7(4) ? ? ? yes
S4 Rh5 C45 159.9(3) ? ? ? yes
S4 Rh5 C46 126.7(3) ? ? ? yes
S4 Rh5 C47 97.3(3) ? ? ? yes
S4 Rh5 C48 99.3(3) ? ? ? yes
C44 Rh5 C45 37.7(4) ? ? ? yes
C44 Rh5 C46 62.9(4) ? ? ? yes
C44 Rh5 C47 63.5(4) ? ? ? yes
C44 Rh5 C48 38.5(4) ? ? ? yes
C45 Rh5 C46 37.6(3) ? ? ? yes
C45 Rh5 C47 62.8(4) ? ? ? yes
C45 Rh5 C48 63.7(4) ? ? ? yes
C46 Rh5 C47 37.0(3) ? ? ? yes
C46 Rh5 C48 63.1(4) ? ? ? yes
C47 Rh5 C48 38.2(3) ? ? ? yes
Cl4 Rh6 S3 84.64(7) ? ? ? yes
Cl4 Rh6 S4 92.86(8) ? ? ? yes
Cl4 Rh6 C54 110.8(2) ? ? ? yes
Cl4 Rh6 C55 149.1(3) ? ? ? yes
Cl4 Rh6 C56 149.0(3) ? ? ? yes
Cl4 Rh6 C57 110.8(2) ? ? ? yes
Cl4 Rh6 C58 93.7(2) ? ? ? yes
S3 Rh6 S4 82.01(8) ? ? ? yes
S3 Rh6 C54 100.5(2) ? ? ? yes
S3 Rh6 C55 96.1(2) ? ? ? yes
S3 Rh6 C56 126.2(3) ? ? ? yes
S3 Rh6 C57 160.6(2) ? ? ? yes
S3 Rh6 C58 133.9(3) ? ? ? yes
S4 Rh6 C54 156.3(2) ? ? ? yes
S4 Rh6 C55 117.9(3) ? ? ? yes
S4 Rh6 C56 95.2(2) ? ? ? yes
S4 Rh6 C57 108.0(2) ? ? ? yes
S4 Rh6 C58 144.0(3) ? ? ? yes
C54 Rh6 C55 38.6(3) ? ? ? yes
C54 Rh6 C56 64.1(3) ? ? ? yes
C54 Rh6 C57 63.6(3) ? ? ? yes
C54 Rh6 C58 37.6(3) ? ? ? yes
C55 Rh6 C56 38.8(3) ? ? ? yes
C55 Rh6 C57 64.6(3) ? ? ? yes
C55 Rh6 C58 63.7(3) ? ? ? yes
C56 Rh6 C57 38.3(3) ? ? ? yes
C56 Rh6 C58 63.1(3) ? ? ? yes
C57 Rh6 C58 37.3(3) ? ? ? yes
Rh1 Cl1 Rh2 94.10(8) ? ? ? yes
Rh1 Cl2 Rh3 93.17(8) ? ? ? yes
Rh4 Cl3 Rh5 93.61(8) ? ? ? yes
Rh4 Cl4 Rh6 93.09(7) ? ? ? yes
Rh1 S1 Rh2 98.09(8) ? ? ? yes
Rh1 S1 Rh3 98.09(9) ? ? ? yes
Rh2 S1 Rh3 98.30(9) ? ? ? yes
Rh2 S2 Rh3 97.52(9) ? ? ? yes
Rh2 S2 C31 110.9(3) ? ? ? yes
Rh3 S2 C31 109.5(3) ? ? ? yes
Rh4 S3 Rh5 98.34(9) ? ? ? yes
Rh4 S3 Rh6 97.90(8) ? ? ? yes
Rh5 S3 Rh6 98.00(8) ? ? ? yes
Rh5 S4 Rh6 97.57(8) ? ? ? yes
Rh5 S4 C64 109.3(3) ? ? ? yes
Rh6 S4 C64 109.4(3) ? ? ? yes
Rh1 C1 C2 70.4(7) ? ? ? yes
Rh1 C1 C5 71.9(6) ? ? ? yes
Rh1 C1 C6 126.7(8) ? ? ? yes
C2 C1 C5 108(1) ? ? ? yes
C2 C1 C6 126(1) ? ? ? yes
C5 C1 C6 125(1) ? ? ? yes
Rh1 C2 C1 71.0(6) ? ? ? yes
Rh1 C2 C3 71.9(6) ? ? ? yes
Rh1 C2 C7 125.6(8) ? ? ? yes
C1 C2 C3 107(1) ? ? ? yes
C1 C2 C7 125(1) ? ? ? yes
C3 C2 C7 126(1) ? ? ? yes
Rh1 C3 C2 68.3(6) ? ? ? yes
Rh1 C3 C4 72.1(5) ? ? ? yes
Rh1 C3 C8 126.4(7) ? ? ? yes
C2 C3 C4 107(1) ? ? ? yes
C2 C3 C8 126(1) ? ? ? yes
C4 C3 C8 125(1) ? ? ? yes
Rh1 C4 C3 70.7(5) ? ? ? yes
Rh1 C4 C5 69.2(5) ? ? ? yes
Rh1 C4 C9 125.5(6) ? ? ? yes
C3 C4 C5 107.7(9) ? ? ? yes
C3 C4 C9 127(1) ? ? ? yes
C5 C4 C9 125.0(9) ? ? ? yes
Rh1 C5 C1 70.0(6) ? ? ? yes
Rh1 C5 C4 72.0(5) ? ? ? yes
Rh1 C5 C10 127.3(7) ? ? ? yes
C1 C5 C4 108(1) ? ? ? yes
C1 C5 C10 127(1) ? ? ? yes
C4 C5 C10 124.3(10) ? ? ? yes
Rh2 C11 C12 68.8(5) ? ? ? yes
Rh2 C11 C15 71.1(5) ? ? ? yes
Rh2 C11 C16 130.9(7) ? ? ? yes
C12 C11 C15 106.1(9) ? ? ? yes
C12 C11 C16 127(1) ? ? ? yes
C15 C11 C16 126(1) ? ? ? yes
Rh2 C12 C11 73.4(5) ? ? ? yes
Rh2 C12 C13 69.7(5) ? ? ? yes
Rh2 C12 C17 127.1(7) ? ? ? yes
C11 C12 C13 107.3(9) ? ? ? yes
C11 C12 C17 124(1) ? ? ? yes
C13 C12 C17 127(1) ? ? ? yes
Rh2 C13 C12 71.9(5) ? ? ? yes
Rh2 C13 C14 73.3(5) ? ? ? yes
Rh2 C13 C18 125.7(6) ? ? ? yes
C12 C13 C14 110.2(9) ? ? ? yes
C12 C13 C18 124.8(9) ? ? ? yes
C14 C13 C18 124.8(10) ? ? ? yes
Rh2 C14 C13 68.7(5) ? ? ? yes
Rh2 C14 C15 72.1(5) ? ? ? yes
Rh2 C14 C19 130.6(7) ? ? ? yes
C13 C14 C15 104.8(9) ? ? ? yes
C13 C14 C19 126.8(10) ? ? ? yes
C15 C14 C19 127.8(9) ? ? ? yes
Rh2 C15 C11 71.9(5) ? ? ? yes
Rh2 C15 C14 70.6(5) ? ? ? yes
Rh2 C15 C20 124.7(6) ? ? ? yes
C11 C15 C14 111.5(9) ? ? ? yes
C11 C15 C20 124(1) ? ? ? yes
C14 C15 C20 124.4(10) ? ? ? yes
Rh3 C21 C22 72.8(6) ? ? ? yes
Rh3 C21 C25 72.5(6) ? ? ? yes
Rh3 C21 C26 128.0(7) ? ? ? yes
C22 C21 C25 105(1) ? ? ? yes
C22 C21 C26 125(1) ? ? ? yes
C25 C21 C26 127(1) ? ? ? yes
Rh3 C22 C21 68.6(6) ? ? ? yes
Rh3 C22 C23 71.7(6) ? ? ? yes
Rh3 C22 C27 127.4(7) ? ? ? yes
C21 C22 C23 108(1) ? ? ? yes
C21 C22 C27 123(1) ? ? ? yes
C23 C22 C27 127(1) ? ? ? yes
Rh3 C23 C22 71.4(6) ? ? ? yes
Rh3 C23 C24 70.3(6) ? ? ? yes
Rh3 C23 C28 126.0(8) ? ? ? yes
C22 C23 C24 108(1) ? ? ? yes
C22 C23 C28 127(1) ? ? ? yes
C24 C23 C28 124(1) ? ? ? yes
Rh3 C24 C23 71.2(6) ? ? ? yes
Rh3 C24 C25 71.7(7) ? ? ? yes
Rh3 C24 C29 129.5(8) ? ? ? yes
C23 C24 C25 106(1) ? ? ? yes
C23 C24 C29 123(1) ? ? ? yes
C25 C24 C29 128(1) ? ? ? yes
Rh3 C25 C21 69.0(6) ? ? ? yes
Rh3 C25 C24 71.8(7) ? ? ? yes
Rh3 C25 C30 125.8(7) ? ? ? yes
C21 C25 C24 110(1) ? ? ? yes
C21 C25 C30 124(1) ? ? ? yes
C24 C25 C30 124(1) ? ? ? yes
S2 C31 C32 111.5(7) ? ? ? yes
S2 C31 C33 109.4(6) ? ? ? yes
C32 C31 C33 112.1(8) ? ? ? yes
Rh4 C34 C35 71.3(6) ? ? ? yes
Rh4 C34 C38 70.0(6) ? ? ? yes
Rh4 C34 C39 126.7(7) ? ? ? yes
C35 C34 C38 107.6(10) ? ? ? yes
C35 C34 C39 125(1) ? ? ? yes
C38 C34 C39 126(1) ? ? ? yes
Rh4 C35 C34 70.3(6) ? ? ? yes
Rh4 C35 C36 72.4(5) ? ? ? yes
Rh4 C35 C40 127.3(6) ? ? ? yes
C34 C35 C36 108.6(9) ? ? ? yes
C34 C35 C40 127(1) ? ? ? yes
C36 C35 C40 124(1) ? ? ? yes
Rh4 C36 C35 68.7(5) ? ? ? yes
Rh4 C36 C37 70.4(5) ? ? ? yes
Rh4 C36 C41 126.8(7) ? ? ? yes
C35 C36 C37 107.5(9) ? ? ? yes
C35 C36 C41 125(1) ? ? ? yes
C37 C36 C41 126(1) ? ? ? yes
Rh4 C37 C36 72.5(5) ? ? ? yes
Rh4 C37 C38 68.3(5) ? ? ? yes
Rh4 C37 C42 125.2(7) ? ? ? yes
C36 C37 C38 108.3(9) ? ? ? yes
C36 C37 C42 124(1) ? ? ? yes
C38 C37 C42 126(1) ? ? ? yes
Rh4 C38 C34 71.3(6) ? ? ? yes
Rh4 C38 C37 72.3(5) ? ? ? yes
Rh4 C38 C43 127.3(7) ? ? ? yes
C34 C38 C37 108.1(10) ? ? ? yes
C34 C38 C43 127(1) ? ? ? yes
C37 C38 C43 124(1) ? ? ? yes
Rh5 C44 C45 71.0(6) ? ? ? yes
Rh5 C44 C48 68.7(6) ? ? ? yes
Rh5 C44 C49 126.8(7) ? ? ? yes
C45 C44 C48 106(1) ? ? ? yes
C45 C44 C49 127(1) ? ? ? yes
C48 C44 C49 126(1) ? ? ? yes
Rh5 C45 C44 71.3(6) ? ? ? yes
Rh5 C45 C46 72.1(6) ? ? ? yes
Rh5 C45 C50 128.8(7) ? ? ? yes
C44 C45 C46 108(1) ? ? ? yes
C44 C45 C50 125(1) ? ? ? yes
C46 C45 C50 125(1) ? ? ? yes
Rh5 C46 C45 70.3(6) ? ? ? yes
Rh5 C46 C47 72.2(6) ? ? ? yes
Rh5 C46 C51 126.4(8) ? ? ? yes
C45 C46 C47 109(1) ? ? ? yes
C45 C46 C51 125(1) ? ? ? yes
C47 C46 C51 125(1) ? ? ? yes
Rh5 C47 C46 70.8(6) ? ? ? yes
Rh5 C47 C48 67.4(6) ? ? ? yes
Rh5 C47 C52 129.1(7) ? ? ? yes
C46 C47 C48 106(1) ? ? ? yes
C46 C47 C52 127(1) ? ? ? yes
C48 C47 C52 125(1) ? ? ? yes
Rh5 C48 C44 72.8(6) ? ? ? yes
Rh5 C48 C47 74.4(6) ? ? ? yes
Rh5 C48 C53 127.6(7) ? ? ? yes
C44 C48 C47 108(1) ? ? ? yes
C44 C48 C53 125(1) ? ? ? yes
C47 C48 C53 124(1) ? ? ? yes
Rh6 C54 C55 69.3(5) ? ? ? yes
Rh6 C54 C58 72.1(5) ? ? ? yes
Rh6 C54 C59 127.9(6) ? ? ? yes
C55 C54 C58 107.7(8) ? ? ? yes
C55 C54 C59 125.5(9) ? ? ? yes
C58 C54 C59 126.6(9) ? ? ? yes
Rh6 C55 C54 72.1(5) ? ? ? yes
Rh6 C55 C56 71.4(5) ? ? ? yes
Rh6 C55 C60 126.5(6) ? ? ? yes
C54 C55 C56 107.4(8) ? ? ? yes
C54 C55 C60 126.1(9) ? ? ? yes
C56 C55 C60 126.2(9) ? ? ? yes
Rh6 C56 C55 69.8(5) ? ? ? yes
Rh6 C56 C57 73.2(5) ? ? ? yes
Rh6 C56 C61 126.6(6) ? ? ? yes
C55 C56 C57 108.7(8) ? ? ? yes
C55 C56 C61 126.0(9) ? ? ? yes
C57 C56 C61 125.2(8) ? ? ? yes
Rh6 C57 C56 68.5(5) ? ? ? yes
Rh6 C57 C58 70.4(5) ? ? ? yes
Rh6 C57 C62 131.5(6) ? ? ? yes
C56 C57 C58 106.1(8) ? ? ? yes
C56 C57 C62 125.9(9) ? ? ? yes
C58 C57 C62 127.6(9) ? ? ? yes
Rh6 C58 C54 70.3(5) ? ? ? yes
Rh6 C58 C57 72.3(5) ? ? ? yes
Rh6 C58 C63 124.9(6) ? ? ? yes
C54 C58 C57 110.2(9) ? ? ? yes
C54 C58 C63 125.4(9) ? ? ? yes
C57 C58 C63 124.5(9) ? ? ? yes
S4 C64 C65 109.8(6) ? ? ? yes
S4 C64 C66 110.2(6) ? ? ? yes
C65 C64 C66 111.8(8) ? ? ? yes
C68 C67 C72 112.8(9) ? ? ? yes
C68 C67 B1 123.4(9) ? ? ? yes
C72 C67 B1 123.7(9) ? ? ? yes
C67 C68 C69 124.9(9) ? ? ? yes
C68 C69 C70 118(1) ? ? ? yes
C69 C70 C71 119(1) ? ? ? yes
C70 C71 C72 121(1) ? ? ? yes
C67 C72 C71 123.2(10) ? ? ? yes
C74 C73 C78 112.0(8) ? ? ? yes
C74 C73 B1 125.0(8) ? ? ? yes
C78 C73 B1 123.0(8) ? ? ? yes
C73 C74 C75 124.5(9) ? ? ? yes
C74 C75 C76 120.9(10) ? ? ? yes
C75 C76 C77 117(1) ? ? ? yes
C76 C77 C78 120(1) ? ? ? yes
C73 C78 C77 124.6(9) ? ? ? yes
C80 C79 C84 113.9(8) ? ? ? yes
C80 C79 B1 123.6(8) ? ? ? yes
C84 C79 B1 122.4(8) ? ? ? yes
C79 C80 C81 124.7(9) ? ? ? yes
C80 C81 C82 119.4(9) ? ? ? yes
C81 C82 C83 118.3(9) ? ? ? yes
C82 C83 C84 121.2(9) ? ? ? yes
C79 C84 C83 122.5(9) ? ? ? yes
C86 C85 C90 114.4(9) ? ? ? yes
C86 C85 B1 122.2(9) ? ? ? yes
C90 C85 B1 123.3(9) ? ? ? yes
C85 C86 C87 122.5(10) ? ? ? yes
C86 C87 C88 120(1) ? ? ? yes
C87 C88 C89 117(1) ? ? ? yes
C88 C89 C90 121(1) ? ? ? yes
C85 C90 C89 123(1) ? ? ? yes
C92 C91 C96 113.6(9) ? ? ? yes
C92 C91 B2 122.4(9) ? ? ? yes
C96 C91 B2 123.9(10) ? ? ? yes
C91 C92 C93 122(1) ? ? ? yes
C92 C93 C94 118(1) ? ? ? yes
C93 C94 C95 121(1) ? ? ? yes
C94 C95 C96 117(1) ? ? ? yes
C91 C96 C95 126(1) ? ? ? yes
C98 C97 C102 114.9(9) ? ? ? yes
C98 C97 B2 126.0(9) ? ? ? yes
C102 C97 B2 119.1(9) ? ? ? yes
C97 C98 C99 120.8(10) ? ? ? yes
C98 C99 C100 123(1) ? ? ? yes
C99 C100 C101 117(1) ? ? ? yes
C100 C101 C102 119(1) ? ? ? yes
C97 C102 C101 124.2(9) ? ? ? yes
C104 C103 C108 114.4(9) ? ? ? yes
C104 C103 B2 120.4(9) ? ? ? yes
C108 C103 B2 125.1(10) ? ? ? yes
C103 C104 C105 122(1) ? ? ? yes
C104 C105 C106 119(1) ? ? ? yes
C105 C106 C107 119(1) ? ? ? yes
C106 C107 C108 120(1) ? ? ? yes
C103 C108 C107 123(1) ? ? ? yes
C110 C109 C114 113.8(9) ? ? ? yes
C110 C109 B2 123.1(9) ? ? ? yes
C114 C109 B2 122.9(9) ? ? ? yes
C109 C110 C111 124(1) ? ? ? yes
C110 C111 C112 119(1) ? ? ? yes
C111 C112 C113 119(1) ? ? ? yes
C112 C113 C114 120(1) ? ? ? yes
C109 C114 C113 123(1) ? ? ? yes
O1 C115 C116 104(3) ? ? ? yes
O1 C115 C117 121(4) ? ? ? yes
C116 C115 C117 128(3) ? ? ? yes
C67 B1 C73 108.4(7) ? ? ? yes
C67 B1 C79 110.0(7) ? ? ? yes
C67 B1 C85 111.0(7) ? ? ? yes
C73 B1 C79 110.1(7) ? ? ? yes
C73 B1 C85 110.4(7) ? ? ? yes
C79 B1 C85 106.9(7) ? ? ? yes
C91 B2 C97 107.2(7) ? ? ? yes
C91 B2 C103 110.6(8) ? ? ? yes
C91 B2 C109 106.8(8) ? ? ? yes
C97 B2 C103 110.0(8) ? ? ? yes
C97 B2 C109 115.3(8) ? ? ? yes
C103 B2 C109 106.9(7) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.445(2) ? ? yes
Rh1 Cl2 2.453(3) ? ? yes
Rh1 S1 2.365(2) ? ? yes
Rh1 C1 2.13(1) ? ? yes
Rh1 C2 2.12(1) ? ? yes
Rh1 C3 2.169(10) ? ? yes
Rh1 C4 2.187(8) ? ? yes
Rh1 C5 2.151(9) ? ? yes
Rh2 Cl1 2.441(2) ? ? yes
Rh2 S1 2.371(2) ? ? yes
Rh2 S2 2.386(2) ? ? yes
Rh2 C11 2.198(9) ? ? yes
Rh2 C12 2.139(9) ? ? yes
Rh2 C13 2.111(9) ? ? yes
Rh2 C14 2.170(9) ? ? yes
Rh2 C15 2.189(8) ? ? yes
Rh3 Cl2 2.468(2) ? ? yes
Rh3 S1 2.369(3) ? ? yes
Rh3 S2 2.382(2) ? ? yes
Rh3 C21 2.130(10) ? ? yes
Rh3 C22 2.186(10) ? ? yes
Rh3 C23 2.19(1) ? ? yes
Rh3 C24 2.18(1) ? ? yes
Rh3 C25 2.18(1) ? ? yes
Rh4 Cl3 2.461(2) ? ? yes
Rh4 Cl4 2.480(2) ? ? yes
Rh4 S3 2.377(2) ? ? yes
Rh4 C34 2.137(10) ? ? yes
Rh4 C35 2.151(9) ? ? yes
Rh4 C36 2.200(9) ? ? yes
Rh4 C37 2.173(9) ? ? yes
Rh4 C38 2.120(9) ? ? yes
Rh5 Cl3 2.464(2) ? ? yes
Rh5 S3 2.368(2) ? ? yes
Rh5 S4 2.377(2) ? ? yes
Rh5 C44 2.17(1) ? ? yes
Rh5 C45 2.163(10) ? ? yes
Rh5 C46 2.187(10) ? ? yes
Rh5 C47 2.204(9) ? ? yes
Rh5 C48 2.11(1) ? ? yes
Rh6 Cl4 2.458(2) ? ? yes
Rh6 S3 2.376(2) ? ? yes
Rh6 S4 2.384(2) ? ? yes
Rh6 C54 2.172(8) ? ? yes
Rh6 C55 2.135(8) ? ? yes
Rh6 C56 2.157(8) ? ? yes
Rh6 C57 2.220(8) ? ? yes
Rh6 C58 2.195(9) ? ? yes
S2 C31 1.819(9) ? ? yes
S4 C64 1.819(8) ? ? yes
O1 C115 1.07(4) ? ? yes
C1 C2 1.40(1) ? ? yes
C1 C5 1.40(1) ? ? yes
C1 C6 1.49(1) ? ? yes
C2 C3 1.46(1) ? ? yes
C2 C7 1.49(1) ? ? yes
C3 C4 1.39(1) ? ? yes
C3 C8 1.47(1) ? ? yes
C4 C5 1.44(1) ? ? yes
C4 C9 1.50(1) ? ? yes
C5 C10 1.51(1) ? ? yes
C11 C12 1.41(1) ? ? yes
C11 C15 1.39(1) ? ? yes
C11 C16 1.51(1) ? ? yes
C12 C13 1.40(1) ? ? yes
C12 C17 1.51(1) ? ? yes
C13 C14 1.40(1) ? ? yes
C13 C18 1.51(1) ? ? yes
C14 C15 1.39(1) ? ? yes
C14 C19 1.48(1) ? ? yes
C15 C20 1.53(1) ? ? yes
C21 C22 1.43(1) ? ? yes
C21 C25 1.42(1) ? ? yes
C21 C26 1.49(1) ? ? yes
C22 C23 1.39(1) ? ? yes
C22 C27 1.51(1) ? ? yes
C23 C24 1.44(1) ? ? yes
C23 C28 1.49(1) ? ? yes
C24 C25 1.36(1) ? ? yes
C24 C29 1.49(1) ? ? yes
C25 C30 1.53(1) ? ? yes
C31 C32 1.50(1) ? ? yes
C31 C33 1.53(1) ? ? yes
C34 C35 1.41(1) ? ? yes
C34 C38 1.41(1) ? ? yes
C34 C39 1.50(1) ? ? yes
C35 C36 1.45(1) ? ? yes
C35 C40 1.49(1) ? ? yes
C36 C37 1.39(1) ? ? yes
C36 C41 1.49(1) ? ? yes
C37 C38 1.45(1) ? ? yes
C37 C42 1.48(1) ? ? yes
C38 C43 1.49(1) ? ? yes
C44 C45 1.40(1) ? ? yes
C44 C48 1.41(1) ? ? yes
C44 C49 1.50(1) ? ? yes
C45 C46 1.40(1) ? ? yes
C45 C50 1.49(1) ? ? yes
C46 C47 1.39(1) ? ? yes
C46 C51 1.49(1) ? ? yes
C47 C48 1.42(1) ? ? yes
C47 C52 1.48(1) ? ? yes
C48 C53 1.50(1) ? ? yes
C54 C55 1.42(1) ? ? yes
C54 C58 1.41(1) ? ? yes
C54 C59 1.49(1) ? ? yes
C55 C56 1.43(1) ? ? yes
C55 C60 1.49(1) ? ? yes
C56 C57 1.44(1) ? ? yes
C56 C61 1.51(1) ? ? yes
C57 C58 1.41(1) ? ? yes
C57 C62 1.50(1) ? ? yes
C58 C63 1.50(1) ? ? yes
C64 C65 1.51(1) ? ? yes
C64 C66 1.51(1) ? ? yes
C67 C68 1.38(1) ? ? yes
C67 C72 1.41(1) ? ? yes
C67 B1 1.63(1) ? ? yes
C68 C69 1.41(1) ? ? yes
C69 C70 1.36(1) ? ? yes
C70 C71 1.35(1) ? ? yes
C71 C72 1.37(1) ? ? yes
C73 C74 1.37(1) ? ? yes
C73 C78 1.40(1) ? ? yes
C73 B1 1.65(1) ? ? yes
C74 C75 1.40(1) ? ? yes
C75 C76 1.35(1) ? ? yes
C76 C77 1.36(1) ? ? yes
C77 C78 1.38(1) ? ? yes
C79 C80 1.40(1) ? ? yes
C79 C84 1.38(1) ? ? yes
C79 B1 1.65(1) ? ? yes
C80 C81 1.38(1) ? ? yes
C81 C82 1.38(1) ? ? yes
C82 C83 1.36(1) ? ? yes
C83 C84 1.40(1) ? ? yes
C85 C86 1.39(1) ? ? yes
C85 C90 1.36(1) ? ? yes
C85 B1 1.64(1) ? ? yes
C86 C87 1.39(1) ? ? yes
C87 C88 1.35(1) ? ? yes
C88 C89 1.36(1) ? ? yes
C89 C90 1.36(1) ? ? yes
C91 C92 1.41(1) ? ? yes
C91 C96 1.38(1) ? ? yes
C91 B2 1.65(1) ? ? yes
C92 C93 1.40(1) ? ? yes
C93 C94 1.37(1) ? ? yes
C94 C95 1.38(1) ? ? yes
C95 C96 1.37(1) ? ? yes
C97 C98 1.38(1) ? ? yes
C97 C102 1.39(1) ? ? yes
C97 B2 1.62(1) ? ? yes
C98 C99 1.38(1) ? ? yes
C99 C100 1.36(1) ? ? yes
C100 C101 1.37(1) ? ? yes
C101 C102 1.38(1) ? ? yes
C103 C104 1.39(1) ? ? yes
C103 C108 1.39(1) ? ? yes
C103 B2 1.63(1) ? ? yes
C104 C105 1.39(1) ? ? yes
C105 C106 1.36(2) ? ? yes
C106 C107 1.35(2) ? ? yes
C107 C108 1.37(1) ? ? yes
C109 C110 1.40(1) ? ? yes
C109 C114 1.39(1) ? ? yes
C109 B2 1.65(1) ? ? yes
C110 C111 1.38(1) ? ? yes
C111 C112 1.36(1) ? ? yes
C112 C113 1.38(1) ? ? yes
C113 C114 1.38(1) ? ? yes
C115 C116 1.58(3) ? ? yes
C115 C117 1.18(4) ? ? yes
