#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/20/4312065.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_4312065
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            'C98 H79 Ir3 O6.5 Sn6'
_chemical_formula_weight         2649.35
_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                100.506(8)
_cell_angle_beta                 98.387(8)
_cell_angle_gamma                117.178(7)
_cell_formula_units_Z            2
_cell_length_a                   15.618(5)
_cell_length_b                   15.932(6)
_cell_length_c                   21.000(7)
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.20
_cell_volume                     4411(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36468
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    6.228
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bar
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.410
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         15564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0399
_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)+(0.0402P)²+2.0946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                12249
_reflns_number_total             15564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0489589si20040802_110733.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_original_formula_sum        'C98 H79 Ir3 O6.50 Sn6'
_cod_database_code               4312065
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
Ir1 Ir 0.70519(2) 0.64585(2) 0.269761(14) 0.03088(8) Uani 1 1 d . . .
Ir2 Ir 0.79834(2) 0.52396(2) 0.260916(14) 0.03067(8) Uani 1 1 d . . .
Ir3 Ir 0.58466(2) 0.43639(2) 0.252465(14) 0.03017(8) Uani 1 1 d . . .
Sn1 Sn 0.90092(4) 0.71824(4) 0.28248(3) 0.03786(14) Uani 1 1 d . . .
Sn2 Sn 0.68326(4) 0.33949(4) 0.26324(3) 0.03574(13) Uani 1 1 d . . .
Sn3 Sn 0.50826(4) 0.55683(4) 0.25361(3) 0.03472(13) Uani 1 1 d . . .
Sn4 Sn 0.71926(5) 0.81839(4) 0.26596(3) 0.04454(15) Uani 1 1 d . . .
Sn5 Sn 0.96095(4) 0.50956(4) 0.24829(3) 0.04018(14) Uani 1 1 d . . .
Sn6 Sn 0.40836(4) 0.27699(4) 0.23883(3) 0.03955(14) Uani 1 1 d . . .
O11 O 0.7441(4) 0.7057(5) 0.4212(3) 0.0603(18) Uani 1 1 d . . .
O12 O 0.6657(5) 0.6066(4) 0.1170(3) 0.0528(16) Uani 1 1 d . . .
O21 O 0.8600(5) 0.5646(5) 0.4124(3) 0.0641(18) Uani 1 1 d . . .
O22 O 0.7523(5) 0.4668(5) 0.1081(3) 0.0637(19) Uani 1 1 d . . .
O31 O 0.6155(5) 0.4781(5) 0.4043(3) 0.0562(17) Uani 1 1 d . . .
O32 O 0.5279(5) 0.3754(5) 0.0997(3) 0.0580(17) Uani 1 1 d . . .
C11 C 0.7304(6) 0.6822(6) 0.3648(4) 0.0389(19) Uani 1 1 d . . .
C12 C 0.6801(6) 0.6212(6) 0.1742(4) 0.042(2) Uani 1 1 d . . .
C21 C 0.8360(6) 0.5508(6) 0.3549(4) 0.0402(19) Uani 1 1 d . . .
C22 C 0.7694(6) 0.4900(6) 0.1653(4) 0.041(2) Uani 1 1 d . . .
C31 C 0.6034(6) 0.4631(5) 0.3476(4) 0.0367(18) Uani 1 1 d . . .
C32 C 0.5497(6) 0.3972(6) 0.1557(4) 0.0398(19) Uani 1 1 d . . .
C41 C 1.0161(6) 0.7982(6) 0.3763(4) 0.046(2) Uani 1 1 d . . .
C42 C 0.9956(8) 0.8086(8) 0.4379(5) 0.070(3) Uani 1 1 d . . .
H42 H 0.9295 0.7811 0.4398 0.084 Uiso 1 1 calc R . .
C43 C 1.0706(9) 0.8587(8) 0.4968(5) 0.083(4) Uani 1 1 d . . .
H43 H 1.0551 0.8639 0.5379 0.100 Uiso 1 1 calc R . .
C44 C 1.1665(9) 0.9000(8) 0.4943(6) 0.084(4) Uani 1 1 d . . .
H44 H 1.2173 0.9355 0.5338 0.101 Uiso 1 1 calc R . .
C45 C 1.1896(7) 0.8900(7) 0.4339(6) 0.071(3) Uani 1 1 d . . .
H45 H 1.2559 0.9173 0.4324 0.086 Uiso 1 1 calc R . .
C46 C 1.1138(6) 0.8389(6) 0.3751(5) 0.055(2) Uani 1 1 d . . .
H46 H 1.1296 0.8322 0.3342 0.066 Uiso 1 1 calc R . .
C47 C 0.9592(7) 0.7835(7) 0.2064(5) 0.048(2) Uani 1 1 d . . .
C48 C 1.0392(8) 0.8782(8) 0.2244(5) 0.065(3) Uani 1 1 d . . .
H48 H 1.0651 0.9160 0.2690 0.078 Uiso 1 1 calc R . .
C49 C 1.0804(9) 0.9160(9) 0.1743(7) 0.092(4) Uani 1 1 d . . .
H49 H 1.1356 0.9788 0.1860 0.110 Uiso 1 1 calc R . .
C50 C 1.0407(11) 0.8621(12) 0.1085(8) 0.116(5) Uani 1 1 d . . .
H50 H 1.0686 0.8886 0.0758 0.139 Uiso 1 1 calc R . .
C51 C 0.9635(10) 0.7731(11) 0.0912(6) 0.091(4) Uani 1 1 d . . .
H51 H 0.9369 0.7375 0.0461 0.109 Uiso 1 1 calc R . .
C52 C 0.9201(8) 0.7305(9) 0.1393(5) 0.069(3) Uani 1 1 d . . .
H52 H 0.8654 0.6672 0.1262 0.083 Uiso 1 1 calc R . .
C53 C 0.6600(6) 0.2181(6) 0.1860(4) 0.044(2) Uani 1 1 d . . .
C54 C 0.6143(7) 0.1997(7) 0.1200(5) 0.055(2) Uani 1 1 d . . .
H54 H 0.5918 0.2411 0.1083 0.066 Uiso 1 1 calc R . .
C55 C 0.6011(8) 0.1219(7) 0.0712(5) 0.074(3) Uani 1 1 d . . .
H55 H 0.5679 0.1103 0.0273 0.089 Uiso 1 1 calc R . .
C56 C 0.6353(9) 0.0617(8) 0.0853(6) 0.078(3) Uani 1 1 d . . .
H56 H 0.6281 0.0104 0.0515 0.094 Uiso 1 1 calc R . .
C57 C 0.6810(9) 0.0781(8) 0.1509(6) 0.081(4) Uani 1 1 d . . .
H57 H 0.7039 0.0364 0.1616 0.098 Uiso 1 1 calc R . .
C58 C 0.6937(7) 0.1551(7) 0.2013(5) 0.059(3) Uani 1 1 d . . .
H58 H 0.7247 0.1649 0.2454 0.071 Uiso 1 1 calc R . .
C59 C 0.6956(6) 0.3009(6) 0.3557(4) 0.0389(19) Uani 1 1 d . . .
C60 C 0.7820(7) 0.3065(7) 0.3891(5) 0.061(3) Uani 1 1 d . . .
H60 H 0.8369 0.3277 0.3712 0.073 Uiso 1 1 calc R . .
C61 C 0.7885(8) 0.2811(7) 0.4491(5) 0.070(3) Uani 1 1 d . . .
H61 H 0.8476 0.2857 0.4705 0.084 Uiso 1 1 calc R . .
C62 C 0.7108(9) 0.2502(8) 0.4763(5) 0.074(3) Uani 1 1 d . . .
H62 H 0.7156 0.2334 0.5163 0.089 Uiso 1 1 calc R . .
C63 C 0.6246(8) 0.2440(7) 0.4443(5) 0.066(3) Uani 1 1 d . . .
H63 H 0.5702 0.2223 0.4627 0.079 Uiso 1 1 calc R . .
C64 C 0.6169(7) 0.2694(6) 0.3850(4) 0.052(2) Uani 1 1 d . . .
H64 H 0.5575 0.2651 0.3644 0.062 Uiso 1 1 calc R . .
C65 C 0.4229(6) 0.5693(6) 0.1700(4) 0.045(2) Uani 1 1 d . . .
C66 C 0.3666(7) 0.6128(7) 0.1807(5) 0.056(3) Uani 1 1 d . . .
H66 H 0.3657 0.6361 0.2244 0.067 Uiso 1 1 calc R . .
C67 C 0.3100(8) 0.6233(9) 0.1278(6) 0.079(3) Uani 1 1 d . . .
H67 H 0.2723 0.6533 0.1367 0.094 Uiso 1 1 calc R . .
C68 C 0.3101(9) 0.5897(9) 0.0630(5) 0.080(3) Uani 1 1 d . . .
H68 H 0.2709 0.5946 0.0276 0.096 Uiso 1 1 calc R . .
C69 C 0.3681(8) 0.5491(8) 0.0508(5) 0.073(3) Uani 1 1 d . . .
H69 H 0.3708 0.5286 0.0071 0.087 Uiso 1 1 calc R . .
C70 C 0.4235(7) 0.5382(6) 0.1036(4) 0.052(2) Uani 1 1 d . . .
H70 H 0.4620 0.5093 0.0943 0.062 Uiso 1 1 calc R . .
C71 C 0.4329(6) 0.5579(6) 0.3309(4) 0.040(2) Uani 1 1 d . . .
C72 C 0.3287(6) 0.5115(6) 0.3109(5) 0.048(2) Uani 1 1 d . . .
H72 H 0.2952 0.4876 0.2656 0.058 Uiso 1 1 calc R . .
C73 C 0.2757(7) 0.5013(8) 0.3593(5) 0.065(3) Uani 1 1 d . . .
H73 H 0.2066 0.4709 0.3458 0.078 Uiso 1 1 calc R . .
C74 C 0.3219(7) 0.5344(7) 0.4258(5) 0.061(3) Uani 1 1 d . . .
H74 H 0.2847 0.5255 0.4572 0.073 Uiso 1 1 calc R . .
C75 C 0.4238(7) 0.5811(7) 0.4463(5) 0.060(3) Uani 1 1 d . . .
H75 H 0.4562 0.6059 0.4918 0.072 Uiso 1 1 calc R . .
C76 C 0.4787(6) 0.5912(6) 0.3989(4) 0.045(2) Uani 1 1 d . . .
H76 H 0.5477 0.6211 0.4132 0.054 Uiso 1 1 calc R . .
C77 C 0.8671(8) 0.9390(7) 0.2994(7) 0.074(3) Uani 1 1 d . . .
C78 C 0.9289(9) 0.9573(8) 0.3606(7) 0.092(4) Uani 1 1 d . . .
H78 H 0.9052 0.9163 0.3877 0.111 Uiso 1 1 calc R . .
C79 C 1.0289(10) 1.0385(11) 0.3829(8) 0.118(5) Uani 1 1 d . . .
H79 H 1.0704 1.0525 0.4245 0.141 Uiso 1 1 calc R . .
C80 C 1.0613(11) 1.0962(10) 0.3387(11) 0.126(7) Uani 1 1 d . . .
H80 H 1.1255 1.1502 0.3523 0.151 Uiso 1 1 calc R . .
C81 C 1.0026(11) 1.0762(10) 0.2764(10) 0.127(6) Uani 1 1 d . . .
H81 H 1.0278 1.1128 0.2472 0.152 Uiso 1 1 calc R . .
C82 C 0.9069(9) 1.0018(9) 0.2586(8) 0.103(5) Uani 1 1 d . . .
H82 H 0.8655 0.9914 0.2179 0.124 Uiso 1 1 calc R . .
C83 C 0.6680(8) 0.8178(7) 0.1631(5) 0.060(3) Uani 1 1 d . . .
C84 C 0.5759(9) 0.8075(7) 0.1417(5) 0.074(3) Uani 1 1 d . . .
H84 H 0.5357 0.8019 0.1711 0.089 Uiso 1 1 calc R . .
C85 C 0.5425(12) 0.8051(9) 0.0761(7) 0.109(5) Uani 1 1 d . . .
H85 H 0.4795 0.7975 0.0613 0.131 Uiso 1 1 calc R . .
C86 C 0.6023(15) 0.8142(10) 0.0335(7) 0.124(7) Uani 1 1 d . . .
H86 H 0.5794 0.8129 -0.0103 0.149 Uiso 1 1 calc R . .
C87 C 0.6927(15) 0.8248(12) 0.0528(7) 0.126(7) Uani 1 1 d . . .
H87 H 0.7332 0.8319 0.0235 0.152 Uiso 1 1 calc R . .
C88 C 0.7247(11) 0.8252(9) 0.1187(6) 0.097(4) Uani 1 1 d . . .
H88 H 0.7868 0.8305 0.1326 0.117 Uiso 1 1 calc R . .
C89 C 0.6403(6) 0.8695(6) 0.3221(5) 0.050(2) Uani 1 1 d . . .
C90 C 0.6005(7) 0.8330(7) 0.3708(5) 0.065(3) Uani 1 1 d . . .
H90 H 0.6029 0.7785 0.3788 0.078 Uiso 1 1 calc R . .
C91 C 0.5557(8) 0.8743(9) 0.4094(6) 0.078(3) Uani 1 1 d . . .
H91 H 0.5268 0.8462 0.4413 0.094 Uiso 1 1 calc R . .
C92 C 0.5553(8) 0.9564(9) 0.3993(6) 0.080(4) Uani 1 1 d . . .
H92 H 0.5270 0.9853 0.4250 0.096 Uiso 1 1 calc R . .
C93 C 0.5964(9) 0.9964(9) 0.3517(6) 0.088(4) Uani 1 1 d . . .
H93 H 0.5963 1.0523 0.3447 0.105 Uiso 1 1 calc R . .
C94 C 0.6375(8) 0.9526(7) 0.3143(5) 0.069(3) Uani 1 1 d . . .
H94 H 0.6652 0.9803 0.2819 0.082 Uiso 1 1 calc R . .
C95 C 1.1025(7) 0.6399(7) 0.2623(5) 0.056(2) Uani 1 1 d . . .
C96 C 1.1182(7) 0.6975(7) 0.2184(5) 0.064(3) Uani 1 1 d . . .
H96 H 1.0645 0.6828 0.1838 0.076 Uiso 1 1 calc R . .
C97 C 1.2098(9) 0.7750(9) 0.2241(6) 0.084(4) Uani 1 1 d . . .
H97 H 1.2178 0.8121 0.1937 0.101 Uiso 1 1 calc R . .
C98 C 1.2895(9) 0.7978(9) 0.2747(7) 0.093(4) Uani 1 1 d . . .
H98 H 1.3515 0.8516 0.2794 0.112 Uiso 1 1 calc R . .
C99 C 1.2788(7) 0.7427(9) 0.3180(6) 0.084(4) Uani 1 1 d . . .
H99 H 1.3336 0.7572 0.3515 0.101 Uiso 1 1 calc R . .
C100 C 1.1852(8) 0.6641(8) 0.3122(5) 0.071(3) Uani 1 1 d . . .
H100 H 1.1781 0.6270 0.3425 0.085 Uiso 1 1 calc R . .
C101 C 0.9412(7) 0.4249(7) 0.1473(4) 0.052(2) Uani 1 1 d . . .
C102 C 1.0062(10) 0.4658(9) 0.1107(6) 0.096(4) Uani 1 1 d . . .
H102 H 1.0602 0.5291 0.1293 0.115 Uiso 1 1 calc R . .
C103 C 0.9924(13) 0.4133(11) 0.0452(7) 0.110(5) Uani 1 1 d . . .
H103 H 1.0384 0.4407 0.0210 0.132 Uiso 1 1 calc R . .
C104 C 0.9131(11) 0.3239(12) 0.0179(6) 0.102(5) Uani 1 1 d . . .
H104 H 0.9011 0.2904 -0.0265 0.122 Uiso 1 1 calc R . .
C105 C 0.8525(10) 0.2836(12) 0.0534(7) 0.140(7) Uani 1 1 d . . .
H105 H 0.7996 0.2197 0.0349 0.168 Uiso 1 1 calc R . .
C106 C 0.8654(9) 0.3339(10) 0.1177(6) 0.101(5) Uani 1 1 d . . .
H106 H 0.8198 0.3035 0.1413 0.122 Uiso 1 1 calc R . .
C107 C 0.9941(6) 0.4413(6) 0.3205(4) 0.042(2) Uani 1 1 d . . .
C108 C 0.9798(7) 0.3484(7) 0.3015(5) 0.060(3) Uani 1 1 d . . .
H108 H 0.9538 0.3132 0.2563 0.072 Uiso 1 1 calc R . .
C109 C 1.0032(8) 0.3047(9) 0.3480(7) 0.078(3) Uani 1 1 d . . .
H109 H 0.9933 0.2413 0.3346 0.094 Uiso 1 1 calc R . .
C110 C 1.0422(9) 0.3598(10) 0.4158(6) 0.080(4) Uani 1 1 d . . .
H110 H 1.0584 0.3323 0.4478 0.096 Uiso 1 1 calc R . .
C111 C 1.0566(7) 0.4514(9) 0.4354(5) 0.064(3) Uani 1 1 d . . .
H111 H 1.0829 0.4870 0.4805 0.077 Uiso 1 1 calc R . .
C112 C 1.0325(6) 0.4923(7) 0.3888(4) 0.050(2) Uani 1 1 d . . .
H112 H 1.0419 0.5555 0.4028 0.060 Uiso 1 1 calc R . .
C113 C 0.2844(6) 0.2867(7) 0.1873(5) 0.054(2) Uani 1 1 d . . .
C114 C 0.2046(8) 0.2666(9) 0.2157(6) 0.090(4) Uani 1 1 d . . .
H114 H 0.2044 0.2473 0.2549 0.107 Uiso 1 1 calc R . .
C115 C 0.1248(10) 0.2755(12) 0.1854(8) 0.119(5) Uani 1 1 d . . .
H115 H 0.0695 0.2585 0.2027 0.142 Uiso 1 1 calc R . .
C116 C 0.1285(11) 0.3097(12) 0.1295(9) 0.124(6) Uani 1 1 d . . .
H116 H 0.0771 0.3195 0.1110 0.148 Uiso 1 1 calc R . .
C117 C 0.2051(10) 0.3292(10) 0.1012(8) 0.112(5) Uani 1 1 d . . .
H117 H 0.2056 0.3500 0.0626 0.134 Uiso 1 1 calc R . .
C118 C 0.2836(8) 0.3177(9) 0.1306(6) 0.083(4) Uani 1 1 d . . .
H118 H 0.3367 0.3313 0.1113 0.099 Uiso 1 1 calc R . .
C119 C 0.3712(6) 0.2483(6) 0.3306(4) 0.046(2) Uani 1 1 d . . .
C120 C 0.3454(7) 0.1587(7) 0.3409(5) 0.062(3) Uani 1 1 d . . .
H120 H 0.3464 0.1110 0.3086 0.075 Uiso 1 1 calc R . .
C121 C 0.3176(9) 0.1366(8) 0.3982(6) 0.084(4) Uani 1 1 d . . .
H121 H 0.3016 0.0756 0.4049 0.100 Uiso 1 1 calc R . .
C122 C 0.3143(8) 0.2076(9) 0.4453(5) 0.074(3) Uani 1 1 d . . .
H122 H 0.2958 0.1943 0.4840 0.088 Uiso 1 1 calc R . .
C123 C 0.3376(7) 0.2953(8) 0.4353(5) 0.066(3) Uani 1 1 d . . .
H123 H 0.3346 0.3423 0.4669 0.079 Uiso 1 1 calc R . .
C124 C 0.3662(6) 0.3161(7) 0.3783(4) 0.051(2) Uani 1 1 d . . .
H124 H 0.3824 0.3774 0.3722 0.061 Uiso 1 1 calc R . .
C125 C 0.3882(7) 0.1381(6) 0.1817(4) 0.051(2) Uani 1 1 d . . .
C126 C 0.4342(7) 0.0905(7) 0.2067(5) 0.058(3) Uani 1 1 d . . .
H126 H 0.4786 0.1203 0.2491 0.069 Uiso 1 1 calc R . .
C127 C 0.4164(8) 0.0002(8) 0.1707(6) 0.073(3) Uani 1 1 d . . .
H127 H 0.4490 -0.0302 0.1883 0.088 Uiso 1 1 calc R . .
C128 C 0.3505(10) -0.0441(8) 0.1089(6) 0.086(4) Uani 1 1 d . . .
H128 H 0.3373 -0.1057 0.0848 0.103 Uiso 1 1 calc R . .
C129 C 0.3034(9) 0.0002(9) 0.0816(6) 0.086(4) Uani 1 1 d . . .
H129 H 0.2590 -0.0306 0.0391 0.104 Uiso 1 1 calc R . .
C130 C 0.3227(7) 0.0922(7) 0.1182(5) 0.061(3) Uani 1 1 d . . .
H130 H 0.2912 0.1231 0.0999 0.073 Uiso 1 1 calc R . .
O1 O 0.110(2) 0.015(2) 0.0043(17) 0.195(11) Uiso 0.50 1 d P . .
C1 C 0.0642(18) 0.0626(16) 0.0318(12) 0.210(10) Uiso 1 1 d . . .
H1A H 0.0670 0.1048 0.0033 0.252 Uiso 1 1 calc R . .
H1B H 0.1132 0.1065 0.0737 0.252 Uiso 1 1 calc R . .
C2 C -0.034(3) 0.037(3) 0.0499(17) 0.340(19) Uiso 1 1 d . . .
H2A H -0.0412 -0.0007 0.0821 0.408 Uiso 1 1 calc R . .
H2B H -0.0328 0.0972 0.0706 0.408 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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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
C11 Ir1 C12 174.4(3) . . ?
C11 Ir1 Sn3 92.0(2) . . ?
C12 Ir1 Sn3 88.0(2) . . ?
C11 Ir1 Sn4 91.0(2) . . ?
C12 Ir1 Sn4 83.5(2) . . ?
Sn3 Ir1 Sn4 93.37(2) . . ?
C11 Ir1 Sn1 89.6(2) . . ?
C12 Ir1 Sn1 90.9(2) . . ?
Sn3 Ir1 Sn1 174.58(2) . . ?
Sn4 Ir1 Sn1 91.78(2) . . ?
C11 Ir1 Ir3 95.0(2) . . ?
C12 Ir1 Ir3 89.7(3) . . ?
Sn3 Ir1 Ir3 57.336(16) . . ?
Sn4 Ir1 Ir3 150.22(2) . . ?
Sn1 Ir1 Ir3 117.362(19) . . ?
C11 Ir1 Ir2 96.7(2) . . ?
C12 Ir1 Ir2 88.2(2) . . ?
Sn3 Ir1 Ir2 117.83(3) . . ?
Sn4 Ir1 Ir2 147.42(2) . . ?
Sn1 Ir1 Ir2 56.81(3) . . ?
Ir3 Ir1 Ir2 60.61(3) . . ?
C21 Ir2 C22 173.5(3) . . ?
C21 Ir2 Sn1 85.8(2) . . ?
C22 Ir2 Sn1 96.7(2) . . ?
C21 Ir2 Sn2 84.4(2) . . ?
C22 Ir2 Sn2 93.8(2) . . ?
Sn1 Ir2 Sn2 167.41(2) . . ?
C21 Ir2 Sn5 91.9(2) . . ?
C22 Ir2 Sn5 82.1(2) . . ?
Sn1 Ir2 Sn5 90.97(3) . . ?
Sn2 Ir2 Sn5 97.26(3) . . ?
C21 Ir2 Ir1 92.2(2) . . ?
C22 Ir2 Ir1 94.3(2) . . ?
Sn1 Ir2 Ir1 57.27(3) . . ?
Sn2 Ir2 Ir1 115.18(3) . . ?
Sn5 Ir2 Ir1 147.54(2) . . ?
C21 Ir2 Ir3 94.1(2) . . ?
C22 Ir2 Ir3 90.1(2) . . ?
Sn1 Ir2 Ir3 116.850(18) . . ?
Sn2 Ir2 Ir3 56.154(16) . . ?
Sn5 Ir2 Ir3 151.88(2) . . ?
Ir1 Ir2 Ir3 59.64(2) . . ?
C31 Ir3 C32 173.1(3) . . ?
C31 Ir3 Sn2 87.3(2) . . ?
C32 Ir3 Sn2 94.0(2) . . ?
C31 Ir3 Sn3 88.5(2) . . ?
C32 Ir3 Sn3 91.0(2) . . ?
Sn2 Ir3 Sn3 171.83(2) . . ?
C31 Ir3 Sn6 88.0(2) . . ?
C32 Ir3 Sn6 85.1(2) . . ?
Sn2 Ir3 Sn6 92.90(4) . . ?
Sn3 Ir3 Sn6 93.94(4) . . ?
C31 Ir3 Ir1 89.2(2) . . ?
C32 Ir3 Ir1 96.3(2) . . ?
Sn2 Ir3 Ir1 116.01(3) . . ?
Sn3 Ir3 Ir1 56.92(3) . . ?
Sn6 Ir3 Ir1 150.790(19) . . ?
C31 Ir3 Ir2 94.2(2) . . ?
C32 Ir3 Ir2 92.2(2) . . ?
Sn2 Ir3 Ir2 56.88(3) . . ?
Sn3 Ir3 Ir2 116.55(3) . . ?
Sn6 Ir3 Ir2 149.46(2) . . ?
Ir1 Ir3 Ir2 59.746(13) . . ?
C47 Sn1 C41 107.7(4) . . ?
C47 Sn1 Ir2 122.0(3) . . ?
C41 Sn1 Ir2 115.1(2) . . ?
C47 Sn1 Ir1 116.7(2) . . ?
C41 Sn1 Ir1 125.1(2) . . ?
Ir2 Sn1 Ir1 65.919(18) . . ?
C53 Sn2 C59 106.6(3) . . ?
C53 Sn2 Ir3 124.1(2) . . ?
C59 Sn2 Ir3 114.8(2) . . ?
C53 Sn2 Ir2 120.7(2) . . ?
C59 Sn2 Ir2 119.9(2) . . ?
Ir3 Sn2 Ir2 66.96(3) . . ?
C71 Sn3 C65 105.2(3) . . ?
C71 Sn3 Ir1 126.5(2) . . ?
C65 Sn3 Ir1 116.3(2) . . ?
C71 Sn3 Ir3 112.9(2) . . ?
C65 Sn3 Ir3 127.8(2) . . ?
Ir1 Sn3 Ir3 65.75(3) . . ?
C77 Sn4 C89 103.0(4) . . ?
C77 Sn4 C83 103.7(4) . . ?
C89 Sn4 C83 104.9(4) . . ?
C77 Sn4 Ir1 114.2(3) . . ?
C89 Sn4 Ir1 118.3(2) . . ?
C83 Sn4 Ir1 111.3(2) . . ?
C107 Sn5 C95 103.5(3) . . ?
C107 Sn5 C101 109.3(3) . . ?
C95 Sn5 C101 100.7(4) . . ?
C107 Sn5 Ir2 109.6(2) . . ?
C95 Sn5 Ir2 120.6(2) . . ?
C101 Sn5 Ir2 112.3(2) . . ?
C119 Sn6 C113 103.4(3) . . ?
C119 Sn6 C125 103.6(3) . . ?
C113 Sn6 C125 104.3(4) . . ?
C119 Sn6 Ir3 116.3(2) . . ?
C113 Sn6 Ir3 112.1(3) . . ?
C125 Sn6 Ir3 115.5(2) . . ?
O11 C11 Ir1 177.8(8) . . ?
O12 C12 Ir1 179.6(7) . . ?
O21 C21 Ir2 177.6(7) . . ?
O22 C22 Ir2 177.7(7) . . ?
O31 C31 Ir3 178.7(7) . . ?
O32 C32 Ir3 178.4(7) . . ?
C46 C41 C42 117.8(9) . . ?
C46 C41 Sn1 119.1(7) . . ?
C42 C41 Sn1 123.1(7) . . ?
C41 C42 C43 121.7(10) . . ?
C44 C43 C42 119.5(11) . . ?
C43 C44 C45 120.4(10) . . ?
C44 C45 C46 119.7(10) . . ?
C41 C46 C45 121.0(10) . . ?
C48 C47 C52 119.2(9) . . ?
C48 C47 Sn1 120.0(7) . . ?
C52 C47 Sn1 120.8(7) . . ?
C47 C48 C49 118.7(11) . . ?
C50 C49 C48 120.9(12) . . ?
C51 C50 C49 120.3(12) . . ?
C50 C51 C52 121.4(13) . . ?
C47 C52 C51 119.4(11) . . ?
C54 C53 C58 117.5(8) . . ?
C54 C53 Sn2 122.5(6) . . ?
C58 C53 Sn2 120.0(7) . . ?
C55 C54 C53 121.4(9) . . ?
C56 C55 C54 121.6(11) . . ?
C55 C56 C57 118.2(10) . . ?
C56 C57 C58 121.3(10) . . ?
C57 C58 C53 119.9(9) . . ?
C64 C59 C60 116.5(8) . . ?
C64 C59 Sn2 121.3(6) . . ?
C60 C59 Sn2 122.2(6) . . ?
C59 C60 C61 121.3(9) . . ?
C62 C61 C60 121.0(10) . . ?
C61 C62 C63 118.8(9) . . ?
C62 C63 C64 121.0(10) . . ?
C59 C64 C63 121.3(9) . . ?
C66 C65 C70 116.5(8) . . ?
C66 C65 Sn3 119.7(6) . . ?
C70 C65 Sn3 123.7(6) . . ?
C65 C66 C67 121.9(9) . . ?
C68 C67 C66 120.2(10) . . ?
C69 C68 C67 119.3(10) . . ?
C68 C69 C70 120.2(10) . . ?
C69 C70 C65 121.9(9) . . ?
C76 C71 C72 117.8(7) . . ?
C76 C71 Sn3 124.6(6) . . ?
C72 C71 Sn3 117.2(6) . . ?
C73 C72 C71 119.5(8) . . ?
C74 C73 C72 121.9(9) . . ?
C73 C74 C75 119.5(9) . . ?
C74 C75 C76 119.8(9) . . ?
C71 C76 C75 121.5(8) . . ?
C78 C77 C82 117.8(11) . . ?
C78 C77 Sn4 121.2(9) . . ?
C82 C77 Sn4 121.0(9) . . ?
C77 C78 C79 121.1(14) . . ?
C80 C79 C78 116.7(15) . . ?
C81 C80 C79 122.9(15) . . ?
C82 C81 C80 118.4(16) . . ?
C81 C82 C77 122.8(15) . . ?
C88 C83 C84 118.5(11) . . ?
C88 C83 Sn4 121.7(9) . . ?
C84 C83 Sn4 119.7(8) . . ?
C83 C84 C85 119.9(13) . . ?
C86 C85 C84 119.7(16) . . ?
C87 C86 C85 121.9(16) . . ?
C86 C87 C88 117.8(16) . . ?
C83 C88 C87 122.2(14) . . ?
C90 C89 C94 115.9(9) . . ?
C90 C89 Sn4 125.1(7) . . ?
C94 C89 Sn4 118.7(7) . . ?
C89 C90 C91 122.5(10) . . ?
C92 C91 C90 118.8(10) . . ?
C93 C92 C91 120.4(11) . . ?
C92 C93 C94 118.9(11) . . ?
C93 C94 C89 123.6(11) . . ?
C100 C95 C96 116.5(10) . . ?
C100 C95 Sn5 120.9(8) . . ?
C96 C95 Sn5 122.3(7) . . ?
C97 C96 C95 122.2(11) . . ?
C96 C97 C98 119.8(11) . . ?
C99 C98 C97 120.4(11) . . ?
C98 C99 C100 119.6(11) . . ?
C95 C100 C99 121.5(11) . . ?
C106 C101 C102 116.6(10) . . ?
C106 C101 Sn5 123.2(7) . . ?
C102 C101 Sn5 120.2(8) . . ?
C101 C102 C103 120.6(12) . . ?
C104 C103 C102 119.5(13) . . ?
C105 C104 C103 119.9(12) . . ?
C104 C105 C106 121.1(14) . . ?
C101 C106 C105 122.1(11) . . ?
C108 C107 C112 117.9(8) . . ?
C108 C107 Sn5 121.7(7) . . ?
C112 C107 Sn5 120.5(6) . . ?
C107 C108 C109 121.8(10) . . ?
C108 C109 C110 117.7(10) . . ?
C111 C110 C109 121.2(10) . . ?
C110 C111 C112 119.9(10) . . ?
C111 C112 C107 121.5(9) . . ?
C118 C113 C114 118.5(10) . . ?
C118 C113 Sn6 123.2(7) . . ?
C114 C113 Sn6 118.1(8) . . ?
C113 C114 C115 119.9(12) . . ?
C116 C115 C114 119.5(13) . . ?
C117 C116 C115 121.3(13) . . ?
C116 C117 C118 119.0(14) . . ?
C113 C118 C117 121.6(12) . . ?
C120 C119 C124 117.6(8) . . ?
C120 C119 Sn6 120.4(7) . . ?
C124 C119 Sn6 121.9(7) . . ?
C119 C120 C121 121.9(10) . . ?
C122 C121 C120 118.5(10) . . ?
C123 C122 C121 120.3(10) . . ?
C122 C123 C124 120.3(10) . . ?
C119 C124 C123 121.4(9) . . ?
C126 C125 C130 117.9(9) . . ?
C126 C125 Sn6 123.1(7) . . ?
C130 C125 Sn6 119.0(7) . . ?
C125 C126 C127 121.9(10) . . ?
C128 C127 C126 119.1(11) . . ?
C127 C128 C129 121.3(11) . . ?
C128 C129 C130 119.1(11) . . ?
C125 C130 C129 120.6(10) . . ?
C2 O1 C1 92(3) 2 . ?
O1 C1 C2 138(3) . . ?
O1 C1 C2 43.1(17) . 2 ?
C2 C1 C2 107(2) . 2 ?
O1 C2 C1 111(3) 2 . ?
O1 C2 C1 45.0(18) 2 2 ?
C1 C2 C1 73(2) . 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
Ir1 C11 1.900(8) . ?
Ir1 C12 1.918(9) . ?
Ir1 Sn3 2.6685(11) . ?
Ir1 Sn4 2.6729(12) . ?
Ir1 Sn1 2.6786(12) . ?
Ir1 Ir3 2.9038(11) . ?
Ir1 Ir2 2.9070(8) . ?
Ir2 C21 1.883(8) . ?
Ir2 C22 1.909(8) . ?
Ir2 Sn1 2.6646(11) . ?
Ir2 Sn2 2.6689(10) . ?
Ir2 Sn5 2.6981(11) . ?
Ir2 Ir3 2.9323(11) . ?
Ir3 C31 1.914(8) . ?
Ir3 C32 1.929(9) . ?
Ir3 Sn2 2.6465(9) . ?
Ir3 Sn3 2.6812(9) . ?
Ir3 Sn6 2.6888(10) . ?
Sn1 C47 2.152(8) . ?
Sn1 C41 2.168(8) . ?
Sn2 C53 2.133(8) . ?
Sn2 C59 2.148(8) . ?
Sn3 C71 2.141(8) . ?
Sn3 C65 2.142(8) . ?
Sn4 C77 2.121(11) . ?
Sn4 C89 2.137(9) . ?
Sn4 C83 2.189(10) . ?
Sn5 C107 2.152(8) . ?
Sn5 C95 2.164(10) . ?
Sn5 C101 2.190(9) . ?
Sn6 C119 2.160(8) . ?
Sn6 C113 2.160(9) . ?
Sn6 C125 2.173(9) . ?
O11 C11 1.132(9) . ?
O12 C12 1.147(9) . ?
O21 C21 1.159(9) . ?
O22 C22 1.143(9) . ?
O31 C31 1.141(9) . ?
O32 C32 1.115(9) . ?
C41 C46 1.365(11) . ?
C41 C42 1.375(12) . ?
C42 C43 1.379(13) . ?
C43 C44 1.347(15) . ?
C44 C45 1.369(15) . ?
C45 C46 1.384(13) . ?
C47 C48 1.382(13) . ?
C47 C52 1.383(13) . ?
C48 C49 1.400(14) . ?
C49 C50 1.365(17) . ?
C50 C51 1.311(17) . ?
C51 C52 1.404(13) . ?
C53 C54 1.373(11) . ?
C53 C58 1.391(12) . ?
C54 C55 1.369(12) . ?
C55 C56 1.348(14) . ?
C56 C57 1.374(14) . ?
C57 C58 1.382(13) . ?
C59 C64 1.383(11) . ?
C59 C60 1.383(11) . ?
C60 C61 1.395(12) . ?
C61 C62 1.342(14) . ?
C62 C63 1.366(14) . ?
C63 C64 1.384(12) . ?
C65 C66 1.365(11) . ?
C65 C70 1.395(11) . ?
C66 C67 1.400(12) . ?
C67 C68 1.369(14) . ?
C68 C69 1.359(14) . ?
C69 C70 1.390(12) . ?
C71 C76 1.383(11) . ?
C71 C72 1.400(11) . ?
C72 C73 1.388(12) . ?
C73 C74 1.355(12) . ?
C74 C75 1.368(13) . ?
C75 C76 1.390(11) . ?
C77 C78 1.382(16) . ?
C77 C82 1.422(15) . ?
C78 C79 1.432(16) . ?
C79 C80 1.41(2) . ?
C80 C81 1.37(2) . ?
C81 C82 1.354(16) . ?
C83 C88 1.361(14) . ?
C83 C84 1.365(14) . ?
C84 C85 1.388(15) . ?
C85 C86 1.37(2) . ?
C86 C87 1.33(2) . ?
C87 C88 1.399(17) . ?
C89 C90 1.356(12) . ?
C89 C94 1.383(12) . ?
C90 C91 1.405(13) . ?
C91 C92 1.366(15) . ?
C92 C93 1.364(15) . ?
C93 C94 1.368(13) . ?
C95 C100 1.385(13) . ?
C95 C96 1.385(13) . ?
C96 C97 1.367(14) . ?
C97 C98 1.368(16) . ?
C98 C99 1.352(16) . ?
C99 C100 1.393(13) . ?
C101 C106 1.334(14) . ?
C101 C102 1.361(13) . ?
C102 C103 1.403(15) . ?
C103 C104 1.332(17) . ?
C104 C105 1.300(17) . ?
C105 C106 1.372(15) . ?
C107 C108 1.363(12) . ?
C107 C112 1.399(11) . ?
C108 C109 1.396(13) . ?
C109 C110 1.404(15) . ?
C110 C111 1.344(15) . ?
C111 C112 1.368(12) . ?
C113 C118 1.370(13) . ?
C113 C114 1.391(13) . ?
C114 C115 1.392(16) . ?
C115 C116 1.378(18) . ?
C116 C117 1.348(19) . ?
C117 C118 1.394(14) . ?
C119 C120 1.365(12) . ?
C119 C124 1.372(11) . ?
C120 C121 1.389(13) . ?
C121 C122 1.385(14) . ?
C122 C123 1.339(14) . ?
C123 C124 1.381(12) . ?
C125 C126 1.378(13) . ?
C125 C130 1.386(12) . ?
C126 C127 1.378(13) . ?
C127 C128 1.362(15) . ?
C128 C129 1.366(16) . ?
C129 C130 1.397(14) . ?
O1 C2 1.33(4) 2 ?
O1 C1 1.37(3) . ?
C1 C2 1.52(3) . ?
C1 C2 1.94(3) 2 ?
C2 O1 1.33(4) 2 ?
C2 C1 1.94(3) 2 ?
