#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:52:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179159 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/20/4312064.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_4312064
loop_
_publ_author_name
'Richard D. Adams'
'Burjor Captain'
'Jack L. Smith'
'Michael B. Hall'
'Chad L. Beddie'
'Charles Edwin Webster'
_publ_section_title
;
 Superloading of Tin Ligands into Rhodium and Iridium Carbonyl Cluster
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7576
_journal_page_last               7578
_journal_paper_doi               10.1021/ic0489589
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C99 H82 O6 Rh3 Sn6'
_chemical_formula_weight         2388.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.3820(10)
_cell_angle_beta                 98.3570(10)
_cell_angle_gamma                117.6660(10)
_cell_formula_units_Z            2
_cell_length_a                   15.6304(5)
_cell_length_b                   15.9486(5)
_cell_length_c                   20.9085(6)
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.21
_cell_measurement_theta_min      2.17
_cell_volume                     4380.9(2)
_computing_cell_refinement       'SAINT+  V6.2 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT+  V6.2'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.1145
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39656
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bar
_exptl_crystal_F_000             2318
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         17232
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0288P)²+1.9371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                10512
_reflns_number_total             17232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0489589si20040802_110718.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4312064
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.0495(8) 0.5282(10) 1.0046(7) 0.101(5) Uiso 1 1 d D . .
H2A H 0.0897 0.5229 1.0419 0.121 Uiso 1 1 calc R . .
H2B H 0.0714 0.5967 1.0070 0.121 Uiso 1 1 calc R . .
C3 C 0.0381(15) 0.4664(17) 0.9360(8) 0.246(12) Uiso 1 1 d D . .
H3A H 0.0374 0.5043 0.9047 0.295 Uiso 1 1 calc R . .
H3B H -0.0284 0.4087 0.9234 0.295 Uiso 1 1 calc R . .
C1 C 0.1100(9) 0.4274(9) 0.9200(6) 0.101(5) Uiso 1 1 d D . .
H1A H 0.1752 0.4703 0.9507 0.151 Uiso 1 1 calc R . .
H1B H 0.1148 0.4259 0.8746 0.151 Uiso 1 1 calc R . .
H1C H 0.0842 0.3620 0.9250 0.151 Uiso 1 1 calc R . .
Sn1 Sn 0.68279(5) -0.15853(4) 0.26396(3) 0.03160(15) Uani 1 1 d . . .
Sn2 Sn 0.90028(4) 0.21905(4) 0.28322(3) 0.03232(16) Uani 1 1 d . . .
Sn3 Sn 0.50776(4) 0.05550(4) 0.25291(3) 0.03015(15) Uani 1 1 d . . .
Sn4 Sn 0.40786(4) -0.22521(4) 0.23785(3) 0.03453(16) Uani 1 1 d . . .
Sn5 Sn 0.96100(4) 0.01178(5) 0.24662(3) 0.03437(16) Uani 1 1 d . . .
Sn6 Sn 0.71642(5) 0.31738(5) 0.26568(3) 0.03917(17) Uani 1 1 d . . .
Rh1 Rh 0.58333(5) -0.06425(5) 0.25214(3) 0.02656(16) Uani 1 1 d . . .
Rh2 Rh 0.79888(5) 0.02507(5) 0.26054(3) 0.02667(16) Uani 1 1 d . . .
Rh3 Rh 0.70429(5) 0.14648(5) 0.26943(3) 0.02723(16) Uani 1 1 d . . .
O11 O 0.6149(5) -0.0215(5) 0.4037(3) 0.0493(18) Uani 1 1 d . . .
O12 O 0.5280(5) -0.1242(5) 0.0994(3) 0.056(2) Uani 1 1 d . . .
O21 O 0.8601(5) 0.0646(5) 0.4125(3) 0.0543(19) Uani 1 1 d . . .
O22 O 0.7512(5) -0.0321(5) 0.1076(3) 0.061(2) Uani 1 1 d . . .
O31 O 0.7447(5) 0.2064(5) 0.4208(3) 0.058(2) Uani 1 1 d . . .
O32 O 0.6642(5) 0.1068(5) 0.1170(3) 0.0488(18) Uani 1 1 d . . .
C11 C 0.6028(6) -0.0375(6) 0.3466(5) 0.035(2) Uani 1 1 d . . .
C12 C 0.5487(6) -0.1032(6) 0.1554(5) 0.036(2) Uani 1 1 d . . .
C21 C 0.8386(7) 0.0518(6) 0.3553(5) 0.037(2) Uani 1 1 d . . .
C22 C 0.7702(7) -0.0100(7) 0.1644(5) 0.041(2) Uani 1 1 d . . .
C31 C 0.7290(6) 0.1835(7) 0.3631(5) 0.038(2) Uani 1 1 d . . .
C32 C 0.6801(6) 0.1213(6) 0.1736(5) 0.035(2) Uani 1 1 d . . .
C41 C 0.3695(6) -0.2542(6) 0.3284(5) 0.036(2) Uani 1 1 d . . .
C42 C 0.3439(7) -0.3444(7) 0.3393(5) 0.054(3) Uani 1 1 d . . .
H42 H 0.3441 -0.3926 0.3069 0.064 Uiso 1 1 calc R . .
C43 C 0.3173(9) -0.3654(8) 0.3980(6) 0.073(4) Uani 1 1 d . . .
H43 H 0.3021 -0.4262 0.4050 0.087 Uiso 1 1 calc R . .
C44 C 0.3138(8) -0.2949(9) 0.4460(5) 0.066(3) Uani 1 1 d . . .
H44 H 0.2953 -0.3088 0.4848 0.079 Uiso 1 1 calc R . .
C45 C 0.3375(8) -0.2058(9) 0.4358(5) 0.060(3) Uani 1 1 d . . .
H45 H 0.3351 -0.1583 0.4674 0.072 Uiso 1 1 calc R . .
C46 C 0.3650(7) -0.1865(8) 0.3779(5) 0.050(3) Uani 1 1 d . . .
H46 H 0.3814 -0.1250 0.3717 0.060 Uiso 1 1 calc R . .
C47 C 0.3870(7) -0.3635(7) 0.1812(5) 0.043(2) Uani 1 1 d . . .
C48 C 0.3206(7) -0.4124(7) 0.1178(5) 0.054(3) Uani 1 1 d . . .
H48 H 0.2878 -0.3836 0.0985 0.065 Uiso 1 1 calc R . .
C49 C 0.3024(9) -0.5051(9) 0.0826(6) 0.073(4) Uani 1 1 d . . .
H49 H 0.2565 -0.5374 0.0405 0.088 Uiso 1 1 calc R . .
C50 C 0.4350(7) -0.4097(7) 0.2065(5) 0.048(3) Uani 1 1 d . . .
H50 H 0.4803 -0.3786 0.2488 0.057 Uiso 1 1 calc R . .
C51 C 0.4175(9) -0.5019(8) 0.1703(6) 0.066(3) Uani 1 1 d . . .
H51 H 0.4514 -0.5308 0.1883 0.079 Uiso 1 1 calc R . .
C52 C 0.3503(9) -0.5484(9) 0.1087(7) 0.074(4) Uani 1 1 d . . .
H52 H 0.3374 -0.6099 0.0845 0.088 Uiso 1 1 calc R . .
C53 C 0.2848(7) -0.2177(7) 0.1858(5) 0.050(3) Uani 1 1 d . . .
C54 C 0.2030(8) -0.2363(10) 0.2115(6) 0.081(4) Uani 1 1 d . . .
H54 H 0.2000 -0.2556 0.2509 0.097 Uiso 1 1 calc R . .
C55 C 0.1247(9) -0.2263(12) 0.1790(8) 0.103(5) Uani 1 1 d . . .
H55 H 0.0723 -0.2356 0.1986 0.124 Uiso 1 1 calc R . .
C56 C 0.1236(12) -0.2039(12) 0.1210(8) 0.110(6) Uani 1 1 d . . .
H56 H 0.0698 -0.2001 0.0992 0.132 Uiso 1 1 calc R . .
C57 C 0.2007(11) -0.1868(11) 0.0941(8) 0.110(6) Uani 1 1 d . . .
H57 H 0.1996 -0.1717 0.0532 0.132 Uiso 1 1 calc R . .
C58 C 0.2816(9) -0.1911(9) 0.1256(6) 0.080(4) Uani 1 1 d . . .
H58 H 0.3353 -0.1759 0.1066 0.096 Uiso 1 1 calc R . .
C59 C 0.4313(6) 0.0554(6) 0.3289(4) 0.033(2) Uani 1 1 d . . .
C60 C 0.3263(6) 0.0091(7) 0.3096(5) 0.041(2) Uani 1 1 d . . .
H60 H 0.2928 -0.0142 0.2641 0.049 Uiso 1 1 calc R . .
C61 C 0.2711(8) -0.0024(8) 0.3581(6) 0.060(3) Uani 1 1 d . . .
H61 H 0.2016 -0.0345 0.3447 0.072 Uiso 1 1 calc R . .
C62 C 0.3202(8) 0.0336(8) 0.4246(5) 0.056(3) Uani 1 1 d . . .
H62 H 0.2838 0.0274 0.4567 0.067 Uiso 1 1 calc R . .
C63 C 0.4230(8) 0.0792(7) 0.4454(5) 0.053(3) Uani 1 1 d . . .
H63 H 0.4557 0.1027 0.4911 0.063 Uiso 1 1 calc R . .
C64 C 0.4768(7) 0.0897(7) 0.3979(5) 0.042(2) Uani 1 1 d . . .
H64 H 0.5462 0.1210 0.4125 0.050 Uiso 1 1 calc R . .
C65 C 0.4213(6) 0.0675(6) 0.1689(4) 0.035(2) Uani 1 1 d . . .
C66 C 0.3643(7) 0.1118(7) 0.1808(5) 0.054(3) Uani 1 1 d . . .
H66 H 0.3638 0.1346 0.2249 0.064 Uiso 1 1 calc R . .
C67 C 0.3082(8) 0.1226(9) 0.1284(6) 0.065(3) Uani 1 1 d . . .
H67 H 0.2709 0.1527 0.1376 0.078 Uiso 1 1 calc R . .
C68 C 0.3076(9) 0.0894(9) 0.0641(5) 0.070(4) Uani 1 1 d . . .
H68 H 0.2692 0.0959 0.0290 0.084 Uiso 1 1 calc R . .
C69 C 0.3637(8) 0.0461(8) 0.0501(5) 0.062(3) Uani 1 1 d . . .
H69 H 0.3634 0.0232 0.0058 0.075 Uiso 1 1 calc R . .
C70 C 0.4209(7) 0.0370(7) 0.1029(5) 0.050(3) Uani 1 1 d . . .
H70 H 0.4601 0.0094 0.0934 0.060 Uiso 1 1 calc R . .
C71 C 0.6392(7) 0.3699(7) 0.3233(5) 0.040(2) Uani 1 1 d . . .
C72 C 0.5983(8) 0.3329(8) 0.3721(5) 0.056(3) Uani 1 1 d . . .
H72 H 0.5989 0.2777 0.3802 0.068 Uiso 1 1 calc R . .
C73 C 0.5549(8) 0.3770(9) 0.4109(6) 0.066(3) Uani 1 1 d . . .
H73 H 0.5267 0.3511 0.4439 0.079 Uiso 1 1 calc R . .
C74 C 0.5555(9) 0.4574(10) 0.3988(6) 0.072(4) Uani 1 1 d . . .
H74 H 0.5279 0.4870 0.4245 0.086 Uiso 1 1 calc R . .
C75 C 0.5944(9) 0.4966(9) 0.3510(6) 0.071(4) Uani 1 1 d . . .
H75 H 0.5933 0.5521 0.3438 0.085 Uiso 1 1 calc R . .
C76 C 0.6361(8) 0.4530(7) 0.3127(5) 0.058(3) Uani 1 1 d . . .
H76 H 0.6626 0.4794 0.2792 0.069 Uiso 1 1 calc R . .
C77 C 0.6669(10) 0.3185(7) 0.1637(5) 0.061(3) Uani 1 1 d . . .
C78 C 0.5754(9) 0.3080(7) 0.1413(6) 0.066(3) Uani 1 1 d . . .
H78 H 0.5355 0.3029 0.1709 0.079 Uiso 1 1 calc R . .
C79 C 0.5395(12) 0.3046(9) 0.0751(7) 0.106(6) Uani 1 1 d . . .
H79 H 0.4762 0.2965 0.0609 0.128 Uiso 1 1 calc R . .
C80 C 0.5980(17) 0.3131(12) 0.0317(8) 0.134(9) Uani 1 1 d . . .
H80 H 0.5759 0.3120 -0.0124 0.161 Uiso 1 1 calc R . .
C81 C 0.6890(16) 0.3234(12) 0.0538(7) 0.122(7) Uani 1 1 d . . .
H81 H 0.7293 0.3296 0.0243 0.146 Uiso 1 1 calc R . .
C82 C 0.7232(12) 0.3248(9) 0.1175(6) 0.092(5) Uani 1 1 d . . .
H82 H 0.7855 0.3302 0.1304 0.110 Uiso 1 1 calc R . .
C83 C 0.8663(8) 0.4388(8) 0.2986(6) 0.061(3) Uani 1 1 d . . .
C84 C 0.9258(9) 0.4548(8) 0.3598(7) 0.074(4) Uani 1 1 d . . .
H84 H 0.9008 0.4133 0.3867 0.089 Uiso 1 1 calc R . .
C85 C 1.0279(10) 0.5367(11) 0.3822(9) 0.108(6) Uani 1 1 d . . .
H85 H 1.0698 0.5484 0.4233 0.130 Uiso 1 1 calc R . .
C86 C 1.0608(11) 0.5966(10) 0.3409(11) 0.124(8) Uani 1 1 d . . .
H86 H 1.1255 0.6506 0.3549 0.148 Uiso 1 1 calc R . .
C87 C 0.9052(9) 0.5014(8) 0.2588(8) 0.084(4) Uani 1 1 d . . .
H87 H 0.8651 0.4901 0.2171 0.101 Uiso 1 1 calc R . .
C88 C 1.0151(7) 0.2981(6) 0.3752(5) 0.041(2) Uani 1 1 d . . .
C89 C 1.0004(12) 0.5784(11) 0.2797(10) 0.116(6) Uani 1 1 d . . .
H89 H 1.0249 0.6192 0.2523 0.140 Uiso 1 1 calc R . .
C90 C 0.9956(8) 0.3081(7) 0.4388(5) 0.055(3) Uani 1 1 d . . .
H90 H 0.9294 0.2795 0.4412 0.066 Uiso 1 1 calc R . .
C91 C 1.0709(9) 0.3588(8) 0.4977(6) 0.069(3) Uani 1 1 d . . .
H91 H 1.0552 0.3645 0.5389 0.082 Uiso 1 1 calc R . .
C92 C 1.1694(9) 0.4009(8) 0.4958(6) 0.070(4) Uani 1 1 d . . .
H92 H 1.2204 0.4367 0.5355 0.084 Uiso 1 1 calc R . .
C93 C 1.1920(7) 0.3898(7) 0.4348(6) 0.059(3) Uani 1 1 d . . .
H93 H 1.2585 0.4156 0.4334 0.070 Uiso 1 1 calc R . .
C94 C 1.1158(7) 0.3400(6) 0.3749(5) 0.048(3) Uani 1 1 d . . .
H94 H 1.1324 0.3345 0.3340 0.058 Uiso 1 1 calc R . .
C95 C 0.9594(7) 0.2867(7) 0.2082(5) 0.037(2) Uani 1 1 d . . .
C96 C 0.9220(8) 0.2361(9) 0.1399(5) 0.059(3) Uani 1 1 d . . .
H96 H 0.8665 0.1728 0.1259 0.071 Uiso 1 1 calc R . .
C97 C 0.9651(10) 0.2774(12) 0.0930(6) 0.080(4) Uani 1 1 d . . .
H97 H 0.9388 0.2412 0.0479 0.096 Uiso 1 1 calc R . .
C98 C 1.0433(12) 0.3679(14) 0.1103(8) 0.102(6) Uani 1 1 d . . .
H98 H 1.0723 0.3943 0.0776 0.123 Uiso 1 1 calc R . .
C99 C 1.0807(9) 0.4220(10) 0.1761(8) 0.087(4) Uani 1 1 d . . .
H99 H 1.1338 0.4865 0.1879 0.104 Uiso 1 1 calc R . .
C100 C 1.0407(8) 0.3824(7) 0.2259(6) 0.057(3) Uani 1 1 d . . .
H100 H 1.0682 0.4196 0.2709 0.068 Uiso 1 1 calc R . .
C101 C 1.1029(7) 0.1433(7) 0.2613(5) 0.042(2) Uani 1 1 d . . .
C102 C 1.1863(7) 0.1664(8) 0.3102(5) 0.052(3) Uani 1 1 d . . .
H102 H 1.1794 0.1283 0.3400 0.062 Uiso 1 1 calc R . .
C103 C 1.2792(8) 0.2445(9) 0.3158(7) 0.076(4) Uani 1 1 d . . .
H103 H 1.3340 0.2585 0.3492 0.091 Uiso 1 1 calc R . .
C104 C 1.2917(10) 0.3014(9) 0.2729(7) 0.082(4) Uani 1 1 d . . .
H104 H 1.3546 0.3545 0.2772 0.098 Uiso 1 1 calc R . .
C105 C 1.2118(9) 0.2801(8) 0.2238(6) 0.066(3) Uani 1 1 d . . .
H105 H 1.2199 0.3186 0.1942 0.079 Uiso 1 1 calc R . .
C106 C 1.1189(7) 0.2019(7) 0.2176(5) 0.048(3) Uani 1 1 d . . .
H106 H 1.0652 0.1879 0.1832 0.057 Uiso 1 1 calc R . .
C107 C 0.9436(7) -0.0713(7) 0.1473(5) 0.041(2) Uani 1 1 d . . .
C108 C 0.8646(9) -0.1628(9) 0.1155(6) 0.081(4) Uani 1 1 d . . .
H108 H 0.8175 -0.1935 0.1385 0.097 Uiso 1 1 calc R . .
C109 C 0.8513(9) -0.2122(10) 0.0498(6) 0.098(5) Uani 1 1 d . . .
H109 H 0.7952 -0.2742 0.0291 0.118 Uiso 1 1 calc R . .
C110 C 0.9189(11) -0.1709(11) 0.0163(6) 0.079(4) Uani 1 1 d . . .
H110 H 0.9093 -0.2040 -0.0279 0.095 Uiso 1 1 calc R . .
C111 C 1.0009(12) -0.0819(10) 0.0459(7) 0.096(5) Uani 1 1 d . . .
H111 H 1.0500 -0.0535 0.0238 0.116 Uiso 1 1 calc R . .
C112 C 1.0092(9) -0.0349(8) 0.1094(6) 0.075(4) Uani 1 1 d . . .
H112 H 1.0647 0.0279 0.1289 0.090 Uiso 1 1 calc R . .
C113 C 0.9927(6) -0.0572(7) 0.3178(4) 0.036(2) Uani 1 1 d . . .
C114 C 0.9767(7) -0.1530(7) 0.2980(6) 0.054(3) Uani 1 1 d . . .
H114 H 0.9514 -0.1884 0.2526 0.065 Uiso 1 1 calc R . .
C115 C 0.9986(9) -0.1958(9) 0.3458(7) 0.073(4) Uani 1 1 d . . .
H115 H 0.9852 -0.2605 0.3326 0.087 Uiso 1 1 calc R . .
C116 C 1.0398(9) -0.1422(10) 0.4124(7) 0.076(4) Uani 1 1 d . . .
H116 H 1.0573 -0.1699 0.4438 0.091 Uiso 1 1 calc R . .
C117 C 1.0556(7) -0.0488(9) 0.4332(6) 0.059(3) Uani 1 1 d . . .
H117 H 1.0822 -0.0137 0.4786 0.071 Uiso 1 1 calc R . .
C118 C 1.0320(7) -0.0070(8) 0.3867(5) 0.048(3) Uani 1 1 d . . .
H118 H 1.0424 0.0565 0.4014 0.058 Uiso 1 1 calc R . .
C119 C 0.6944(7) -0.1990(6) 0.3561(4) 0.034(2) Uani 1 1 d . . .
C120 C 0.6158(7) -0.2296(7) 0.3853(5) 0.047(3) Uani 1 1 d . . .
H120 H 0.5570 -0.2329 0.3648 0.056 Uiso 1 1 calc R . .
C121 C 0.6230(9) -0.2554(8) 0.4447(5) 0.059(3) Uani 1 1 d . . .
H121 H 0.5681 -0.2773 0.4629 0.071 Uiso 1 1 calc R . .
C122 C 0.7084(9) -0.2495(8) 0.4773(5) 0.061(3) Uani 1 1 d . . .
H122 H 0.7126 -0.2664 0.5174 0.073 Uiso 1 1 calc R . .
C123 C 0.7878(9) -0.2183(8) 0.4495(6) 0.066(3) Uani 1 1 d . . .
H123 H 0.8468 -0.2138 0.4710 0.079 Uiso 1 1 calc R . .
C124 C 0.7814(8) -0.1933(8) 0.3902(5) 0.055(3) Uani 1 1 d . . .
H124 H 0.8366 -0.1720 0.3723 0.066 Uiso 1 1 calc R . .
C125 C 0.6606(7) -0.2804(7) 0.1871(5) 0.043(2) Uani 1 1 d . . .
C126 C 0.6950(8) -0.3421(7) 0.2041(6) 0.059(3) Uani 1 1 d . . .
H126 H 0.7249 -0.3319 0.2487 0.071 Uiso 1 1 calc R . .
C127 C 0.6838(9) -0.4201(8) 0.1529(6) 0.070(4) Uani 1 1 d . . .
H127 H 0.7086 -0.4602 0.1635 0.084 Uiso 1 1 calc R . .
C128 C 0.6365(9) -0.4368(8) 0.0875(6) 0.068(3) Uani 1 1 d . . .
H128 H 0.6294 -0.4884 0.0540 0.081 Uiso 1 1 calc R . .
C129 C 0.6001(8) -0.3792(7) 0.0710(5) 0.058(3) Uani 1 1 d . . .
H129 H 0.5659 -0.3927 0.0267 0.070 Uiso 1 1 calc R . .
C130 C 0.6142(7) -0.2995(7) 0.1206(5) 0.045(2) Uani 1 1 d . . .
H130 H 0.5918 -0.2583 0.1086 0.054 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 0.0033 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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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
C2 C2 C3 88.3(13) 2_567 . ?
C2 C2 C3 49.6(7) 2_567 2_567 ?
C3 C2 C3 137.9(9) . 2_567 ?
C2 C3 C1 124.9(13) . . ?
C2 C3 C2 42.1(9) . 2_567 ?
C1 C3 C2 145.5(15) . 2_567 ?
C125 Sn1 C119 105.4(3) . . ?
C125 Sn1 Rh1 124.3(3) . . ?
C119 Sn1 Rh1 115.5(2) . . ?
C125 Sn1 Rh2 120.2(2) . . ?
C119 Sn1 Rh2 120.9(2) . . ?
Rh1 Sn1 Rh2 67.77(2) . . ?
C88 Sn2 C95 106.7(4) . . ?
C88 Sn2 Rh2 115.3(2) . . ?
C95 Sn2 Rh2 122.2(3) . . ?
C88 Sn2 Rh3 126.1(3) . . ?
C95 Sn2 Rh3 116.2(2) . . ?
Rh2 Sn2 Rh3 66.82(2) . . ?
C59 Sn3 C65 104.2(3) . . ?
C59 Sn3 Rh3 126.9(2) . . ?
C65 Sn3 Rh3 116.5(2) . . ?
C59 Sn3 Rh1 113.1(2) . . ?
C65 Sn3 Rh1 128.1(2) . . ?
Rh3 Sn3 Rh1 66.26(2) . . ?
C41 Sn4 C53 103.2(4) . . ?
C41 Sn4 C47 103.5(3) . . ?
C53 Sn4 C47 103.7(4) . . ?
C41 Sn4 Rh1 116.5(2) . . ?
C53 Sn4 Rh1 112.0(3) . . ?
C47 Sn4 Rh1 116.4(2) . . ?
C113 Sn5 C107 108.4(3) . . ?
C113 Sn5 C101 103.8(4) . . ?
C107 Sn5 C101 100.5(4) . . ?
C113 Sn5 Rh2 109.0(2) . . ?
C107 Sn5 Rh2 113.7(2) . . ?
C101 Sn5 Rh2 120.4(2) . . ?
C83 Sn6 C71 102.8(4) . . ?
C83 Sn6 C77 102.8(5) . . ?
C71 Sn6 C77 105.3(4) . . ?
C83 Sn6 Rh3 113.1(3) . . ?
C71 Sn6 Rh3 119.2(3) . . ?
C77 Sn6 Rh3 111.8(3) . . ?
C11 Rh1 C12 173.5(4) . . ?
C11 Rh1 Sn1 86.8(3) . . ?
C12 Rh1 Sn1 94.3(2) . . ?
C11 Rh1 Sn3 88.8(3) . . ?
C12 Rh1 Sn3 91.0(2) . . ?
Sn1 Rh1 Sn3 171.23(3) . . ?
C11 Rh1 Sn4 88.6(3) . . ?
C12 Rh1 Sn4 85.0(3) . . ?
Sn1 Rh1 Sn4 92.77(3) . . ?
Sn3 Rh1 Sn4 94.65(3) . . ?
C11 Rh1 Rh3 89.1(3) . . ?
C12 Rh1 Rh3 96.2(3) . . ?
Sn1 Rh1 Rh3 115.79(3) . . ?
Sn3 Rh1 Rh3 56.56(2) . . ?
Sn4 Rh1 Rh3 151.16(3) . . ?
C11 Rh1 Rh2 94.0(3) . . ?
C12 Rh1 Rh2 91.9(3) . . ?
Sn1 Rh1 Rh2 56.48(2) . . ?
Sn3 Rh1 Rh2 116.43(3) . . ?
Sn4 Rh1 Rh2 148.84(3) . . ?
Rh3 Rh1 Rh2 60.00(2) . . ?
C21 Rh2 C22 172.1(4) . . ?
C21 Rh2 Sn2 85.5(3) . . ?
C22 Rh2 Sn2 97.7(3) . . ?
C21 Rh2 Sn1 84.0(3) . . ?
C22 Rh2 Sn1 94.0(3) . . ?
Sn2 Rh2 Sn1 166.02(3) . . ?
C21 Rh2 Sn5 91.6(3) . . ?
C22 Rh2 Sn5 81.1(3) . . ?
Sn2 Rh2 Sn5 91.52(3) . . ?
Sn1 Rh2 Sn5 97.93(3) . . ?
C21 Rh2 Rh3 92.9(3) . . ?
C22 Rh2 Rh3 94.9(3) . . ?
Sn2 Rh2 Rh3 56.99(2) . . ?
Sn1 Rh2 Rh3 114.42(3) . . ?
Sn5 Rh2 Rh3 147.63(3) . . ?
C21 Rh2 Rh1 94.7(3) . . ?
C22 Rh2 Rh1 90.4(3) . . ?
Sn2 Rh2 Rh1 116.24(3) . . ?
Sn1 Rh2 Rh1 55.75(2) . . ?
Sn5 Rh2 Rh1 151.91(3) . . ?
Rh3 Rh2 Rh1 59.34(2) . . ?
C31 Rh3 C32 174.1(4) . . ?
C31 Rh3 Sn3 92.0(3) . . ?
C32 Rh3 Sn3 88.3(3) . . ?
C31 Rh3 Sn6 90.1(3) . . ?
C32 Rh3 Sn6 84.0(3) . . ?
Sn3 Rh3 Sn6 93.02(3) . . ?
C31 Rh3 Sn2 89.4(3) . . ?
C32 Rh3 Sn2 90.9(3) . . ?
Sn3 Rh3 Sn2 173.88(3) . . ?
Sn6 Rh3 Sn2 92.94(3) . . ?
C31 Rh3 Rh1 95.5(3) . . ?
C32 Rh3 Rh1 89.6(3) . . ?
Sn3 Rh3 Rh1 57.18(2) . . ?
Sn6 Rh3 Rh1 149.75(3) . . ?
Sn2 Rh3 Rh1 116.76(3) . . ?
C31 Rh3 Rh2 97.4(3) . . ?
C32 Rh3 Rh2 87.6(3) . . ?
Sn3 Rh3 Rh2 117.71(3) . . ?
Sn6 Rh3 Rh2 147.89(3) . . ?
Sn2 Rh3 Rh2 56.19(2) . . ?
Rh1 Rh3 Rh2 60.66(2) . . ?
O11 C11 Rh1 179.6(8) . . ?
O12 C12 Rh1 178.3(8) . . ?
O21 C21 Rh2 177.5(9) . . ?
O22 C22 Rh2 178.5(10) . . ?
O31 C31 Rh3 179.6(8) . . ?
O32 C32 Rh3 178.6(8) . . ?
C42 C41 C46 116.5(9) . . ?
C42 C41 Sn4 120.5(7) . . ?
C46 C41 Sn4 123.0(7) . . ?
C41 C42 C43 121.4(10) . . ?
C44 C43 C42 119.8(11) . . ?
C45 C44 C43 119.6(11) . . ?
C44 C45 C46 119.4(11) . . ?
C45 C46 C41 123.3(10) . . ?
C48 C47 C50 116.8(9) . . ?
C48 C47 Sn4 120.4(8) . . ?
C50 C47 Sn4 122.8(7) . . ?
C47 C48 C49 120.5(11) . . ?
C52 C49 C48 121.3(12) . . ?
C47 C50 C51 122.3(10) . . ?
C52 C51 C50 119.2(11) . . ?
C49 C52 C51 119.9(12) . . ?
C54 C53 C58 115.3(10) . . ?
C54 C53 Sn4 121.0(9) . . ?
C58 C53 Sn4 123.6(8) . . ?
C53 C54 C55 120.9(12) . . ?
C56 C55 C54 121.4(13) . . ?
C55 C56 C57 119.4(14) . . ?
C56 C57 C58 121.4(15) . . ?
C57 C58 C53 121.4(12) . . ?
C64 C59 C60 116.5(8) . . ?
C64 C59 Sn3 124.6(6) . . ?
C60 C59 Sn3 118.7(6) . . ?
C59 C60 C61 121.0(9) . . ?
C62 C61 C60 119.5(9) . . ?
C61 C62 C63 121.1(10) . . ?
C64 C63 C62 119.3(9) . . ?
C63 C64 C59 122.6(9) . . ?
C70 C65 C66 116.8(8) . . ?
C70 C65 Sn3 124.0(7) . . ?
C66 C65 Sn3 119.2(7) . . ?
C67 C66 C65 121.5(9) . . ?
C68 C67 C66 120.1(10) . . ?
C67 C68 C69 120.3(10) . . ?
C68 C69 C70 119.2(10) . . ?
C65 C70 C69 122.1(9) . . ?
C72 C71 C76 117.3(9) . . ?
C72 C71 Sn6 125.3(7) . . ?
C76 C71 Sn6 117.2(7) . . ?
C71 C72 C73 121.3(10) . . ?
C74 C73 C72 118.5(11) . . ?
C75 C74 C73 122.8(11) . . ?
C74 C75 C76 118.8(11) . . ?
C75 C76 C71 121.3(10) . . ?
C78 C77 C82 116.8(12) . . ?
C78 C77 Sn6 120.5(9) . . ?
C82 C77 Sn6 122.6(10) . . ?
C77 C78 C79 122.1(14) . . ?
C80 C79 C78 119.3(17) . . ?
C81 C80 C79 118.7(17) . . ?
C82 C81 C80 122.2(18) . . ?
C81 C82 C77 120.9(15) . . ?
C84 C83 C87 119.4(12) . . ?
C84 C83 Sn6 119.4(9) . . ?
C87 C83 Sn6 121.2(9) . . ?
C83 C84 C85 119.7(14) . . ?
C86 C85 C84 117.8(15) . . ?
C89 C86 C85 121.4(16) . . ?
C89 C87 C83 121.1(15) . . ?
C94 C88 C90 116.3(9) . . ?
C94 C88 Sn2 120.4(7) . . ?
C90 C88 Sn2 123.2(7) . . ?
C87 C89 C86 120.5(18) . . ?
C91 C90 C88 122.3(10) . . ?
C92 C91 C90 120.1(11) . . ?
C91 C92 C93 119.6(11) . . ?
C92 C93 C94 120.4(10) . . ?
C93 C94 C88 121.3(10) . . ?
C96 C95 C100 116.7(9) . . ?
C96 C95 Sn2 122.0(7) . . ?
C100 C95 Sn2 121.2(7) . . ?
C97 C96 C95 121.4(11) . . ?
C98 C97 C96 121.6(14) . . ?
C97 C98 C99 119.4(14) . . ?
C98 C99 C100 121.1(13) . . ?
C99 C100 C95 119.6(11) . . ?
C102 C101 C106 116.2(9) . . ?
C102 C101 Sn5 121.0(7) . . ?
C106 C101 Sn5 122.3(7) . . ?
C103 C102 C101 121.5(11) . . ?
C104 C103 C102 120.7(12) . . ?
C105 C104 C103 119.4(12) . . ?
C104 C105 C106 120.4(11) . . ?
C105 C106 C101 121.8(10) . . ?
C108 C107 C112 113.6(9) . . ?
C108 C107 Sn5 123.2(8) . . ?
C112 C107 Sn5 123.1(8) . . ?
C107 C108 C109 122.2(11) . . ?
C110 C109 C108 120.1(12) . . ?
C109 C110 C111 120.4(12) . . ?
C110 C111 C112 117.5(13) . . ?
C111 C112 C107 126.0(12) . . ?
C114 C113 C118 117.3(9) . . ?
C114 C113 Sn5 121.9(7) . . ?
C118 C113 Sn5 120.8(7) . . ?
C115 C114 C113 120.4(10) . . ?
C116 C115 C114 119.8(11) . . ?
C117 C116 C115 120.9(11) . . ?
C116 C117 C118 119.6(11) . . ?
C117 C118 C113 121.9(10) . . ?
C120 C119 C124 116.6(8) . . ?
C120 C119 Sn1 120.7(7) . . ?
C124 C119 Sn1 122.6(7) . . ?
C119 C120 C121 121.0(9) . . ?
C122 C121 C120 121.5(10) . . ?
C121 C122 C123 118.4(10) . . ?
C122 C123 C124 120.7(10) . . ?
C123 C124 C119 121.7(10) . . ?
C130 C125 C126 118.6(9) . . ?
C130 C125 Sn1 122.0(7) . . ?
C126 C125 Sn1 119.4(8) . . ?
C125 C126 C127 119.3(11) . . ?
C128 C127 C126 120.1(11) . . ?
C129 C128 C127 120.9(10) . . ?
C128 C129 C130 119.6(10) . . ?
C125 C130 C129 121.4(10) . . ?
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
C2 C2 1.34(2) 2_567 ?
C2 C3 1.521(9) . ?
C2 C3 2.00(2) 2_567 ?
C3 C1 1.563(9) . ?
C3 C2 2.00(2) 2_567 ?
Sn1 C125 2.138(9) . ?
Sn1 C119 2.148(8) . ?
Sn1 Rh1 2.6328(9) . ?
Sn1 Rh2 2.6553(9) . ?
Sn2 C88 2.129(9) . ?
Sn2 C95 2.142(9) . ?
Sn2 Rh2 2.6472(9) . ?
Sn2 Rh3 2.6718(9) . ?
Sn3 C59 2.122(8) . ?
Sn3 C65 2.150(8) . ?
Sn3 Rh3 2.6519(9) . ?
Sn3 Rh1 2.6707(9) . ?
Sn4 C41 2.133(9) . ?
Sn4 C53 2.133(10) . ?
Sn4 C47 2.157(9) . ?
Sn4 Rh1 2.6736(9) . ?
Sn5 C113 2.133(9) . ?
Sn5 C107 2.157(9) . ?
Sn5 C101 2.159(9) . ?
Sn5 Rh2 2.6911(9) . ?
Sn6 C83 2.133(11) . ?
Sn6 C71 2.146(9) . ?
Sn6 C77 2.167(11) . ?
Sn6 Rh3 2.6594(9) . ?
Rh1 C11 1.890(9) . ?
Rh1 C12 1.921(10) . ?
Rh1 Rh3 2.9092(9) . ?
Rh1 Rh2 2.9483(9) . ?
Rh2 C21 1.894(9) . ?
Rh2 C22 1.911(10) . ?
Rh2 Rh3 2.9289(9) . ?
Rh3 C31 1.867(10) . ?
Rh3 C32 1.915(9) . ?
O11 C11 1.143(9) . ?
O12 C12 1.112(9) . ?
O21 C21 1.147(9) . ?
O22 C22 1.129(10) . ?
O31 C31 1.149(10) . ?
O32 C32 1.130(9) . ?
C41 C42 1.376(12) . ?
C41 C46 1.389(12) . ?
C42 C43 1.400(13) . ?
C43 C44 1.393(14) . ?
C44 C45 1.359(14) . ?
C45 C46 1.381(13) . ?
C47 C48 1.385(12) . ?
C47 C50 1.386(13) . ?
C48 C49 1.401(14) . ?
C49 C52 1.355(15) . ?
C50 C51 1.405(13) . ?
C51 C52 1.361(15) . ?
C53 C54 1.386(13) . ?
C53 C58 1.400(14) . ?
C54 C55 1.402(15) . ?
C55 C56 1.324(17) . ?
C56 C57 1.339(18) . ?
C57 C58 1.375(16) . ?
C59 C64 1.394(11) . ?
C59 C60 1.406(11) . ?
C60 C61 1.408(12) . ?
C61 C62 1.358(13) . ?
C62 C63 1.378(13) . ?
C63 C64 1.376(12) . ?
C65 C70 1.376(12) . ?
C65 C66 1.391(12) . ?
C66 C67 1.390(12) . ?
C67 C68 1.351(13) . ?
C68 C69 1.377(13) . ?
C69 C70 1.389(12) . ?
C71 C72 1.363(12) . ?
C71 C76 1.405(12) . ?
C72 C73 1.418(14) . ?
C73 C74 1.347(15) . ?
C74 C75 1.344(15) . ?
C75 C76 1.388(14) . ?
C77 C78 1.359(14) . ?
C77 C82 1.385(15) . ?
C78 C79 1.397(15) . ?
C79 C80 1.36(2) . ?
C80 C81 1.35(2) . ?
C81 C82 1.352(16) . ?
C83 C84 1.372(14) . ?
C83 C87 1.395(15) . ?
C84 C85 1.448(16) . ?
C85 C86 1.38(2) . ?
C86 C89 1.37(2) . ?
C87 C89 1.354(17) . ?
C88 C94 1.398(12) . ?
C88 C90 1.404(12) . ?
C90 C91 1.376(13) . ?
C91 C92 1.375(15) . ?
C92 C93 1.375(15) . ?
C93 C94 1.395(13) . ?
C95 C96 1.391(12) . ?
C95 C100 1.393(12) . ?
C96 C97 1.363(14) . ?
C97 C98 1.324(18) . ?
C98 C99 1.359(17) . ?
C99 C100 1.391(14) . ?
C101 C102 1.381(12) . ?
C101 C106 1.390(12) . ?
C102 C103 1.376(13) . ?
C103 C104 1.357(16) . ?
C104 C105 1.356(15) . ?
C105 C106 1.372(13) . ?
C107 C108 1.355(13) . ?
C107 C112 1.366(13) . ?
C108 C109 1.389(14) . ?
C109 C110 1.333(15) . ?
C110 C111 1.343(16) . ?
C111 C112 1.356(14) . ?
C113 C114 1.399(12) . ?
C113 C118 1.402(12) . ?
C114 C115 1.394(14) . ?
C115 C116 1.372(15) . ?
C116 C117 1.365(15) . ?
C117 C118 1.371(13) . ?
C119 C120 1.375(12) . ?
C119 C124 1.395(12) . ?
C120 C121 1.383(12) . ?
C121 C122 1.360(13) . ?
C122 C123 1.366(14) . ?
C123 C124 1.373(13) . ?
C125 C130 1.378(12) . ?
C125 C126 1.395(13) . ?
C126 C127 1.410(13) . ?
C127 C128 1.371(14) . ?
C128 C129 1.353(14) . ?
C129 C130 1.392(12) . ?
