#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:01:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179910 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/06/7020634.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_7020634
loop_
_publ_author_name
'Wu, Tong'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Stepwise formation of organometallic macrocycles and triangular prisms
 containing 2,2'-bisbenzimidazole ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              82
_journal_page_last               88
_journal_paper_doi               10.1039/c2dt31387a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C160 H172 F24 Ir8 N24 O26 S8'
_chemical_formula_weight         5097.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.431(2)
_cell_length_b                   17.7844(14)
_cell_length_c                   20.7641(17)
_cell_measurement_reflns_used    8595
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.29
_cell_volume                     9379.0(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1387
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35364
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        4.84
_exptl_absorpt_coefficient_mu    5.833
_exptl_absorpt_correction_T_max  0.7591
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         3.523
_refine_diff_density_min         -2.563
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         11142
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0915P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                7176
_reflns_number_total             11142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31387a.txt
_cod_data_source_block           mo_2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7020634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.904995(12) 0.803749(19) 0.88328(2) 0.04158(13) Uani 1 1 d . . .
N1 N 0.9890(3) 0.7991(4) 0.9095(5) 0.042(2) Uani 1 1 d . . .
N2 N 1.0673(3) 0.7985(4) 1.0058(5) 0.044(2) Uani 1 1 d . . .
N3 N 0.9164(3) 0.9218(4) 0.8971(4) 0.0348(16) Uani 1 1 d . . .
C1 C 1.0143(3) 0.7930(5) 0.9767(6) 0.044(3) Uani 1 1 d . . .
C2 C 1.0307(4) 0.8071(5) 0.8852(6) 0.047(3) Uani 1 1 d . . .
C3 C 1.0294(4) 0.8185(6) 0.8204(6) 0.052(3) Uani 1 1 d . . .
H3 H 0.9970 0.8178 0.7814 0.062 Uiso 1 1 calc R . .
C4 C 1.0767(5) 0.8313(7) 0.8121(8) 0.070(4) Uani 1 1 d . . .
H4 H 1.0771 0.8390 0.7670 0.084 Uiso 1 1 calc R . .
C5 C 1.1250(4) 0.8329(7) 0.8726(7) 0.070(4) Uani 1 1 d . . .
H5 H 1.1570 0.8429 0.8664 0.084 Uiso 1 1 calc R . .
C6 C 1.1269(4) 0.8205(6) 0.9391(7) 0.056(3) Uani 1 1 d . . .
H6 H 1.1590 0.8204 0.9786 0.067 Uiso 1 1 calc R . .
C7 C 1.0783(4) 0.8082(5) 0.9442(7) 0.054(3) Uani 1 1 d . . .
C8 C 0.8945(3) 0.9607(5) 0.9352(5) 0.036(2) Uani 1 1 d . . .
H8 H 0.8789 0.9343 0.9623 0.043 Uiso 1 1 calc R . .
C9 C 0.9399(4) 0.9606(5) 0.8628(6) 0.046(2) Uani 1 1 d . . .
H9 H 0.9572 0.9345 0.8375 0.055 Uiso 1 1 calc R . .
C10 C 0.8296(4) 0.8135(7) 0.8000(8) 0.067(4) Uani 1 1 d . . .
C11 C 0.8663(4) 0.7800(6) 0.7721(7) 0.065(4) Uani 1 1 d . . .
C12 C 0.8829(4) 0.7103(6) 0.8133(9) 0.076(5) Uani 1 1 d . . .
C13 C 0.8574(4) 0.7021(6) 0.8576(9) 0.074(4) Uani 1 1 d U . .
C14 C 0.8227(4) 0.7681(8) 0.8487(9) 0.075(4) Uani 1 1 d . . .
C15 C 0.8020(5) 0.8866(7) 0.7735(8) 0.083(5) Uani 1 1 d . . .
H15A H 0.7649 0.8769 0.7452 0.125 Uiso 1 1 calc R . .
H15B H 0.8186 0.9119 0.7450 0.125 Uiso 1 1 calc R . .
H15C H 0.8046 0.9188 0.8129 0.125 Uiso 1 1 calc R . .
C16 C 0.8788(6) 0.8045(8) 0.7141(8) 0.085(5) Uani 1 1 d . . .
H16A H 0.8479 0.7982 0.6710 0.128 Uiso 1 1 calc R . .
H16B H 0.9080 0.7743 0.7118 0.128 Uiso 1 1 calc R . .
H16C H 0.8891 0.8576 0.7201 0.128 Uiso 1 1 calc R . .
C17 C 0.9234(4) 0.6593(7) 0.7984(9) 0.084(5) Uani 1 1 d . . .
H17A H 0.9355 0.6199 0.8339 0.126 Uiso 1 1 calc R . .
H17B H 0.9535 0.6896 0.7994 0.126 Uiso 1 1 calc R . .
H17C H 0.9067 0.6361 0.7524 0.126 Uiso 1 1 calc R . .
C18 C 0.8610(5) 0.6400(8) 0.9078(10) 0.099(5) Uani 1 1 d U . .
H18A H 0.8341 0.6020 0.8851 0.148 Uiso 1 1 calc R . .
H18B H 0.8553 0.6605 0.9482 0.148 Uiso 1 1 calc R . .
H18C H 0.8960 0.6170 0.9231 0.148 Uiso 1 1 calc R . .
C19 C 0.7847(4) 0.7785(10) 0.8818(8) 0.090(5) Uani 1 1 d . . .
H19A H 0.7790 0.8324 0.8861 0.136 Uiso 1 1 calc R . .
H19B H 0.7983 0.7555 0.9281 0.136 Uiso 1 1 calc R . .
H19C H 0.7512 0.7547 0.8533 0.136 Uiso 1 1 calc R . .
Ir2 Ir 0.564955(15) 0.0000 0.72803(2) 0.02453(12) Uani 1 2 d S . .
Ir3 Ir 0.351418(16) 0.0000 0.54998(2) 0.03245(14) Uani 1 2 d S . .
N4 N 0.5005(2) 0.0778(4) 0.6785(4) 0.0318(16) Uani 1 1 d . . .
N5 N 0.4138(2) 0.0775(4) 0.6077(4) 0.0323(16) Uani 1 1 d . . .
N6 N 0.5754(3) 0.0000 0.6309(5) 0.0240(19) Uani 1 2 d S . .
N7 N 0.6129(3) 0.0000 0.5250(5) 0.027(2) Uani 1 2 d S . .
C20 C 0.4559(3) 0.0390(6) 0.6499(4) 0.034(2) Uani 1 1 d . . .
C21 C 0.4867(3) 0.1499(5) 0.6534(5) 0.040(2) Uani 1 1 d . . .
C22 C 0.5174(4) 0.2156(6) 0.6654(5) 0.046(2) Uani 1 1 d . . .
H22 H 0.5532 0.2173 0.6967 0.055 Uiso 1 1 calc R . .
C23 C 0.4903(4) 0.2801(7) 0.6264(7) 0.064(4) Uani 1 1 d . . .
H23 H 0.5093 0.3256 0.6301 0.077 Uiso 1 1 calc R . .
C24 C 0.4386(5) 0.2783(6) 0.5846(7) 0.064(4) Uani 1 1 d . . .
H24 H 0.4224 0.3235 0.5624 0.076 Uiso 1 1 calc R . .
C25 C 0.4092(4) 0.2158(6) 0.5730(6) 0.051(3) Uani 1 1 d . . .
H25 H 0.3735 0.2159 0.5414 0.061 Uiso 1 1 calc R . .
C26 C 0.4328(3) 0.1498(5) 0.6092(5) 0.039(2) Uani 1 1 d . . .
C27 C 0.5840(3) -0.0639(5) 0.6020(5) 0.035(2) Uani 1 1 d . . .
H27 H 0.5760 -0.1106 0.6179 0.043 Uiso 1 1 calc R . .
C28 C 0.6037(3) -0.0641(5) 0.5513(4) 0.0342(19) Uani 1 1 d . . .
H28 H 0.6110 -0.1106 0.5343 0.041 Uiso 1 1 calc R . .
C29 C 0.5873(3) -0.0405(5) 0.8335(5) 0.0320(18) Uani 1 1 d . . .
C30 C 0.6251(3) -0.0659(5) 0.8051(5) 0.037(2) Uani 1 1 d . . .
C31 C 0.6481(4) 0.0000 0.7867(6) 0.037(3) Uani 1 2 d S . .
C32 C 0.5553(4) -0.0903(6) 0.8593(5) 0.044(2) Uani 1 1 d . . .
H32A H 0.5477 -0.1373 0.8327 0.066 Uiso 1 1 calc R . .
H32B H 0.5222 -0.0651 0.8537 0.066 Uiso 1 1 calc R . .
H32C H 0.5748 -0.1014 0.9086 0.066 Uiso 1 1 calc R . .
C33 C 0.6426(4) -0.1441(6) 0.8035(6) 0.062(3) Uani 1 1 d . . .
H33A H 0.6522 -0.1510 0.7630 0.092 Uiso 1 1 calc R . .
H33B H 0.6139 -0.1786 0.8003 0.092 Uiso 1 1 calc R . .
H33C H 0.6731 -0.1545 0.8461 0.092 Uiso 1 1 calc R . .
C34 C 0.6907(5) 0.0000 0.7579(9) 0.065(5) Uani 1 2 d S . .
H34A H 0.7252 0.0000 0.7963 0.098 Uiso 1 2 calc SR . .
H34B H 0.6874 0.0450 0.7293 0.098 Uiso 0.50 1 calc PR . .
H34C H 0.6874 -0.0450 0.7293 0.098 Uiso 0.50 1 calc PR . .
C35 C 0.2932(15) 0.0000 0.5978(17) 0.028(9) Uani 0.46(2) 2 d SPDU . 1
C36 C 0.2877(14) 0.070(2) 0.5570(16) 0.058(10) Uani 0.46(2) 1 d PDU . 1
C37 C 0.2727(8) 0.0395(5) 0.4879(13) 0.040(6) Uani 0.46(2) 1 d PDU . 1
C38 C 0.306(2) 0.0000 0.6757(18) 0.111(18) Uani 0.46(2) 2 d SPDU . 1
H38A H 0.2733 0.0000 0.6842 0.167 Uiso 0.46(2) 2 calc SPR . 1
H38B H 0.3266 0.0450 0.6965 0.167 Uiso 0.229(12) 1 calc PR . 1
H38C H 0.3266 -0.0450 0.6965 0.167 Uiso 0.229(12) 1 calc PR . 1
C39 C 0.2867(15) 0.1472(16) 0.5798(15) 0.129(16) Uani 0.46(2) 1 d PDU . 1
H39A H 0.3027 0.1804 0.5557 0.194 Uiso 0.46(2) 1 calc PR . 1
H39B H 0.3065 0.1506 0.6301 0.194 Uiso 0.46(2) 1 calc PR . 1
H39C H 0.2502 0.1627 0.5691 0.194 Uiso 0.46(2) 1 calc PR . 1
C40 C 0.266(3) 0.0899(6) 0.4251(16) 0.28(5) Uani 0.46(2) 1 d PDU . 1
H40A H 0.2289 0.1037 0.4019 0.417 Uiso 0.46(2) 1 calc PR . 1
H40B H 0.2777 0.0626 0.3925 0.417 Uiso 0.46(2) 1 calc PR . 1
H40C H 0.2874 0.1354 0.4409 0.417 Uiso 0.46(2) 1 calc PR . 1
C35' C 0.2704(9) 0.0000 0.4721(12) 0.028(6) Uiso 0.54(2) 2 d SPD . 2
C36' C 0.2774(8) 0.0670(14) 0.5125(15) 0.050(6) Uani 0.54(2) 1 d PU . 2
C37' C 0.2914(8) 0.0406(14) 0.5851(12) 0.043(7) Uani 0.54(2) 1 d PD . 2
C38' C 0.248(2) 0.0000 0.3922(14) 0.15(2) Uani 0.54(2) 2 d SPDU . 2
H38D H 0.2090 0.0000 0.3752 0.228 Uiso 0.54(2) 2 calc SPR . 2
H38E H 0.2596 -0.0450 0.3752 0.228 Uiso 0.271(12) 1 calc PR . 2
H38F H 0.2596 0.0450 0.3752 0.228 Uiso 0.271(12) 1 calc PR . 2
C39' C 0.2671(10) 0.1482(13) 0.4862(14) 0.116(12) Uani 0.54(2) 1 d PDU . 2
H39D H 0.2291 0.1576 0.4663 0.175 Uiso 0.54(2) 1 calc PR . 2
H39E H 0.2818 0.1562 0.4504 0.175 Uiso 0.54(2) 1 calc PR . 2
H39F H 0.2838 0.1829 0.5250 0.175 Uiso 0.54(2) 1 calc PR . 2
C40' C 0.2987(15) 0.096(2) 0.6446(14) 0.151(16) Uani 0.54(2) 1 d PDU . 2
H40D H 0.2641 0.1111 0.6440 0.227 Uiso 0.54(2) 1 calc PR . 2
H40E H 0.3174 0.1409 0.6385 0.227 Uiso 0.54(2) 1 calc PR . 2
H40F H 0.3191 0.0723 0.6891 0.227 Uiso 0.54(2) 1 calc PR . 2
S1 S 0.4739(3) 0.0316(4) 0.9763(4) 0.0433(18) Uani 0.25 1 d P . .
O1 O 0.4572(4) 0.0000 0.9050(5) 0.072(3) Uani 0.50 2 d SP . .
O2 O 0.4889(13) 0.1028(7) 0.989(3) 0.070(8) Uani 0.25 1 d P . .
O3 O 0.4322(5) 0.0000 0.9991(6) 0.104(5) Uani 0.50 2 d SP . .
C41 C 0.4739(3) 0.0316(4) 0.9763(4) 0.0433(18) Uani 0.25 1 d P . .
F1 F 0.4572(4) 0.0000 0.9050(5) 0.072(3) Uani 0.50 2 d SP . .
F2 F 0.4889(13) 0.1028(7) 0.989(3) 0.070(8) Uani 0.25 1 d P . .
F3 F 0.4322(5) 0.0000 0.9991(6) 0.104(5) Uani 0.50 2 d SP . .
S2 S 0.9226(4) 0.0000 0.6756(6) 0.066(2) Uani 0.50 2 d SP . .
O4 O 0.8806(7) 0.0000 0.6988(13) 0.056(5) Uani 0.50 2 d SPU . .
O5 O 0.9522(8) 0.0679(9) 0.6849(10) 0.077(5) Uani 0.50 1 d P . .
C42 C 0.8858(16) 0.0000 0.580(3) 0.083(12) Uani 0.50 2 d SPU . .
F4 F 0.8554(6) 0.0629(10) 0.5660(12) 0.108(7) Uani 0.50 1 d P . .
F5 F 0.9157(13) 0.0000 0.5464(16) 0.137(12) Uani 0.50 2 d SP . .
S3 S 0.8065(3) 0.7551(3) 0.3540(3) 0.059(2) Uani 0.560(12) 1 d PD A 3
O6 O 0.7577(6) 0.7690(10) 0.3116(10) 0.086(6) Uani 0.560(12) 1 d PDU A 3
O7 O 0.8390(9) 0.6905(11) 0.3505(18) 0.104(5) Uani 0.560(12) 1 d PD A 3
O8 O 0.8127(13) 0.750(2) 0.4273(11) 0.162(13) Uani 0.560(12) 1 d PDU A 3
C43 C 0.8458(9) 0.8255(11) 0.3598(14) 0.137(14) Uani 0.560(12) 1 d PDU A 3
F6 F 0.8241(10) 0.8922(13) 0.359(2) 0.24(2) Uani 0.560(12) 1 d PD A 3
F7 F 0.8929(12) 0.832(2) 0.4184(14) 0.249(17) Uiso 0.560(12) 1 d PD A 3
F8 F 0.8671(11) 0.8285(16) 0.3119(14) 0.190(12) Uani 0.560(12) 1 d PDU A 3
S3' S 0.8400(5) 0.7587(8) 0.3712(7) 0.112(5) Uani 0.440(12) 1 d PD A 4
O6' O 0.8976(7) 0.763(2) 0.3995(17) 0.155(14) Uani 0.440(12) 1 d PDU A 4
O7' O 0.8231(8) 0.7913(12) 0.4231(10) 0.077(7) Uani 0.440(12) 1 d PDU A 4
O8' O 0.8204(11) 0.6894(15) 0.339(2) 0.104(5) Uani 0.440(12) 1 d PDU A 4
C43' C 0.8151(15) 0.824(2) 0.302(2) 0.086(10) Uani 0.440(12) 1 d PU A 4
F6' F 0.8168(14) 0.8926(10) 0.3197(15) 0.24(3) Uani 0.440(12) 1 d PD A 4
F7' F 0.8253(8) 0.8119(10) 0.2508(8) 0.086(6) Uani 0.440(12) 1 d PD A 4
F8' F 0.7583(8) 0.8134(16) 0.2755(12) 0.171(16) Uani 0.440(12) 1 d PD A 4
C131 C 0.7313(11) 0.9646(17) 1.0160(18) 0.079(9) Uani 0.50 1 d P . .
F9 F 0.6822(6) 0.9632(13) 0.9813(13) 0.141(10) Uani 0.50 1 d P . .
F10 F 0.7486(7) 0.8978(11) 1.0402(14) 0.134(9) Uani 0.50 1 d P . .
F11 F 0.7343(6) 1.0000 1.0710(8) 0.137(6) Uani 1 2 d SU . .
O9 O 0.8235(5) 1.0000 1.0246(8) 0.086(4) Uani 1 2 d S . .
O10 O 0.7659(8) 0.9546(15) 0.9141(11) 0.099(7) Uani 0.50 1 d PU . .
O12 O 0.9376(5) 0.0000 0.1047(7) 0.083(4) Uani 1 2 d S . .
S4 S 0.76992(17) 1.0000 0.9724(3) 0.0569(10) Uani 1 2 d S . .
O11 O 0.7489(8) 1.0755(12) 0.9460(13) 0.093(7) Uani 0.50 1 d PU . .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N3 Ir1 N2 85.6(3) . 2_757
N3 Ir1 C12 148.0(5) . .
N2 Ir1 C12 126.3(5) 2_757 .
N3 Ir1 C10 94.5(4) . .
N2 Ir1 C10 135.6(5) 2_757 .
C12 Ir1 C10 64.9(4) . .
N3 Ir1 N1 85.1(3) . .
N2 Ir1 N1 79.3(3) 2_757 .
C12 Ir1 N1 98.2(3) . .
C10 Ir1 N1 145.0(5) . .
N3 Ir1 C13 153.9(4) . .
N2 Ir1 C13 99.4(5) 2_757 .
C12 Ir1 C13 36.7(6) . .
C10 Ir1 C13 64.1(5) . .
N1 Ir1 C13 120.9(3) . .
N3 Ir1 C11 108.8(4) . .
N2 Ir1 C11 164.2(4) 2_757 .
C12 Ir1 C11 39.9(5) . .
C10 Ir1 C11 39.5(5) . .
N1 Ir1 C11 107.8(4) . .
C13 Ir1 C11 64.7(6) . .
N3 Ir1 C14 114.3(4) . .
N2 Ir1 C14 104.1(5) 2_757 .
C12 Ir1 C14 63.9(5) . .
C10 Ir1 C14 36.7(6) . .
N1 Ir1 C14 160.3(4) . .
C13 Ir1 C14 39.6(5) . .
C11 Ir1 C14 64.5(6) . .
C1 N1 C2 102.3(8) . .
C1 N1 Ir1 111.0(7) . .
C2 N1 Ir1 146.2(8) . .
C1 N2 C7 99.4(9) . .
C1 N2 Ir1 111.7(7) . 2_757
C7 N2 Ir1 148.1(6) . 2_757
C9 N3 C8 117.6(8) . .
C9 N3 Ir1 121.4(6) . .
C8 N3 Ir1 120.6(6) . .
N1 C1 N2 121.3(10) . .
N1 C1 C1 120.3(10) . 2_757
N2 C1 C1 117.5(12) . 2_757
C3 C2 C7 122.2(10) . .
C3 C2 N1 130.4(10) . .
C7 C2 N1 107.2(10) . .
C2 C3 C4 118.3(10) . .
C3 C4 C5 119.2(13) . .
C6 C5 C4 122.9(10) . .
C5 C6 C7 115.2(10) . .
C6 C7 C2 122.2(12) . .
C6 C7 N2 128.1(10) . .
C2 C7 N2 109.7(9) . .
N3 C8 C8 120.8(5) . 6_575
N3 C9 C9 121.5(5) . 6_575
C14 C10 C11 111.2(11) . .
C14 C10 C15 126.4(13) . .
C11 C10 C15 122.3(16) . .
C14 C10 Ir1 73.5(7) . .
C11 C10 Ir1 71.9(5) . .
C15 C10 Ir1 124.4(8) . .
C16 C11 C10 128.7(13) . .
C16 C11 C12 128.3(12) . .
C10 C11 C12 102.8(14) . .
C16 C11 Ir1 130.6(9) . .
C10 C11 Ir1 68.6(7) . .
C12 C11 Ir1 68.3(7) . .
C13 C12 C11 110.9(11) . .
C13 C12 C17 131.5(13) . .
C11 C12 C17 117.6(14) . .
C13 C12 Ir1 73.1(8) . .
C11 C12 Ir1 71.8(6) . .
C17 C12 Ir1 123.3(8) . .
C12 C13 C14 107.7(14) . .
C12 C13 C18 129.6(11) . .
C14 C13 C18 122.8(14) . .
C12 C13 Ir1 70.2(6) . .
C14 C13 Ir1 70.7(6) . .
C18 C13 Ir1 124.5(11) . .
C10 C14 C19 126.7(14) . .
C10 C14 C13 107.3(13) . .
C19 C14 C13 125.7(17) . .
C10 C14 Ir1 69.8(7) . .
C19 C14 Ir1 129.8(9) . .
C13 C14 Ir1 69.7(6) . .
N6 Ir2 C31 92.5(4) . .
N6 Ir2 C30 111.2(3) . .
C31 Ir2 C30 39.4(3) . .
N6 Ir2 C30 111.2(3) . 6
C31 Ir2 C30 39.4(3) . 6
C30 Ir2 C30 65.7(5) . 6
N6 Ir2 C29 150.0(3) . .
C31 Ir2 C29 65.8(4) . .
C30 Ir2 C29 39.0(3) . .
C30 Ir2 C29 65.5(3) 6 .
N6 Ir2 C29 150.0(3) . 6
C31 Ir2 C29 65.8(4) . 6
C30 Ir2 C29 65.5(3) . 6
C30 Ir2 C29 39.0(3) 6 6
C29 Ir2 C29 39.0(5) . 6
N6 Ir2 N4 85.9(3) . 6
C31 Ir2 N4 140.38(18) . 6
C30 Ir2 N4 105.2(3) . 6
C30 Ir2 N4 162.5(3) 6 6
C29 Ir2 N4 97.8(3) . 6
C29 Ir2 N4 124.1(3) 6 6
N6 Ir2 N4 85.9(3) . .
C31 Ir2 N4 140.38(18) . .
C30 Ir2 N4 162.5(3) . .
C30 Ir2 N4 105.2(3) 6 .
C29 Ir2 N4 124.1(3) . .
C29 Ir2 N4 97.8(3) 6 .
N4 Ir2 N4 79.1(4) 6 .
N7 Ir3 C37' 150.0(8) 5_656 6
N7 Ir3 C37' 150.0(7) 5_656 .
C37' Ir3 C37' 39.1(14) 6 .
N7 Ir3 C37 101.2(7) 5_656 6
C37' Ir3 C37 51.6(9) 6 6
C37' Ir3 C37 66.1(8) . 6
N7 Ir3 C37 101.2(7) 5_656 .
C37' Ir3 C37 66.1(8) 6 .
C37' Ir3 C37 51.6(9) . .
C37 Ir3 C37 37.8(6) 6 .
N7 Ir3 N5 85.4(3) 5_656 6
C37' Ir3 N5 98.2(6) 6 6
C37' Ir3 N5 124.6(7) . 6
C37 Ir3 N5 121.4(4) 6 6
C37 Ir3 N5 158.8(4) . 6
N7 Ir3 N5 85.4(3) 5_656 .
C37' Ir3 N5 124.6(7) 6 .
C37' Ir3 N5 98.2(6) . .
C37 Ir3 N5 158.8(4) 6 .
C37 Ir3 N5 121.4(4) . .
N5 Ir3 N5 78.9(4) 6 .
N7 Ir3 C35 162.4(10) 5_656 .
C37' Ir3 C35 20.3(7) 6 .
C37' Ir3 C35 20.3(7) . .
C37 Ir3 C35 62.3(11) 6 .
C37 Ir3 C35 62.3(11) . .
N5 Ir3 C35 108.0(7) 6 .
N5 Ir3 C35 108.0(7) . .
N7 Ir3 C36 130.2(8) 5_656 6
C37' Ir3 C36 20.1(9) 6 6
C37' Ir3 C36 56.0(12) . 6
C37 Ir3 C36 38.5(9) 6 6
C37 Ir3 C36 65.5(11) . 6
N5 Ir3 C36 94.8(11) 6 6
N5 Ir3 C36 143.6(8) . 6
C35 Ir3 C36 39.6(9) . 6
N7 Ir3 C36 130.2(8) 5_656 .
C37' Ir3 C36 56.0(12) 6 .
C37' Ir3 C36 20.1(9) . .
C37 Ir3 C36 65.5(11) 6 .
C37 Ir3 C36 38.5(8) . .
N5 Ir3 C36 143.6(8) 6 .
N5 Ir3 C36 94.8(11) . .
C35 Ir3 C36 39.6(9) . .
C36 Ir3 C36 69(2) 6 .
N7 Ir3 C35' 94.5(6) 5_656 .
C37' Ir3 C35' 64.0(8) 6 .
C37' Ir3 C35' 64.0(8) . .
C37 Ir3 C35' 20.2(4) 6 .
C37 Ir3 C35' 20.2(4) . .
N5 Ir3 C35' 140.55(18) 6 .
N5 Ir3 C35' 140.55(18) . .
C35 Ir3 C35' 67.9(11) . .
C36 Ir3 C35' 56.0(11) 6 .
C36 Ir3 C35' 56.0(11) . .
N7 Ir3 C36' 110.8(7) 5_656 6
C37' Ir3 C36' 39.5(10) 6 6
C37' Ir3 C36' 65.6(9) . 6
C37 Ir3 C36' 17.8(6) 6 6
C37 Ir3 C36' 52.7(6) . 6
N5 Ir3 C36' 106.1(6) 6 6
N5 Ir3 C36' 163.2(7) . 6
C35 Ir3 C36' 55.2(10) . 6
C36 Ir3 C36' 22.4(8) 6 6
C36 Ir3 C36' 71.5(11) . 6
C35' Ir3 C36' 37.6(6) . 6
C20 N4 C21 103.7(7) . .
C20 N4 Ir2 109.1(5) . .
C21 N4 Ir2 145.8(6) . .
C20 N5 C26 103.5(7) . .
C20 N5 Ir3 109.9(6) . .
C26 N5 Ir3 144.6(6) . .
C27 N6 C27 115.0(10) . 6
C27 N6 Ir2 121.9(5) . .
C27 N6 Ir2 121.9(5) 6 .
C28 N7 C28 118.1(10) 6 .
C28 N7 Ir3 120.8(5) 6 5_656
C28 N7 Ir3 120.8(5) . 5_656
N4 C20 N5 116.5(8) . .
N4 C20 C20 121.1(5) . 6
N5 C20 C20 120.6(5) . 6
N4 C21 C22 130.1(8) . .
N4 C21 C26 108.2(8) . .
C22 C21 C26 121.7(9) . .
C21 C22 C23 114.5(9) . .
C24 C23 C22 122.3(11) . .
C25 C24 C23 123.3(11) . .
C24 C25 C26 118.0(9) . .
N5 C26 C25 131.7(8) . .
N5 C26 C21 108.1(8) . .
C25 C26 C21 120.0(9) . .
N6 C27 C28 122.5(8) . .
N7 C28 C27 120.8(8) . .
C29 C29 C30 108.2(5) 6 .
C29 C29 C32 126.6(5) 6 .
C30 C29 C32 125.2(8) . .
C29 C29 Ir2 70.5(2) 6 .
C30 C29 Ir2 70.3(5) . .
C32 C29 Ir2 125.8(6) . .
C29 C30 C31 107.8(8) . .
C29 C30 C33 126.3(10) . .
C31 C30 C33 125.4(9) . .
C29 C30 Ir2 70.6(5) . .
C31 C30 Ir2 69.7(6) . .
C33 C30 Ir2 131.2(7) . .
C30 C31 C30 108.0(11) . 6
C30 C31 C34 125.9(5) . .
C30 C31 C34 125.9(5) 6 .
C30 C31 Ir2 71.0(5) . .
C30 C31 Ir2 71.0(5) 6 .
C34 C31 Ir2 126.5(10) . .
C36 C35 C36 114(4) 6 .
C36 C35 C38 122.8(19) 6 .
C36 C35 C38 122.8(19) . .
C36 C35 Ir3 71(2) 6 .
C36 C35 Ir3 71(2) . .
C38 C35 Ir3 125(3) . .
C37 C36 C39 130(2) . .
C37 C36 C35 101(3) . .
C39 C36 C35 128(2) . .
C37 C36 Ir3 69.8(16) . .
C39 C36 Ir3 132(3) . .
C35 C36 Ir3 69(2) . .
C37 C37 C36 112.1(15) 6 .
C37 C37 C40 125.7(7) 6 .
C36 C37 C40 121.6(17) . .
C37 C37 Ir3 71.1(3) 6 .
C36 C37 Ir3 71.6(16) . .
C40 C37 Ir3 118(3) . .
C36' C35' C36' 113(3) . 6
C36' C35' C38' 123.0(15) . .
C36' C35' C38' 123.0(15) 6 .
C36' C35' Ir3 72.2(14) . .
C36' C35' Ir3 72.2(14) 6 .
C38' C35' Ir3 133(3) . .
C35' C36' C37' 105(2) . .
C35' C36' C39' 128(2) . .
C37' C36' C39' 127(2) . .
C35' C36' Ir3 70.2(13) . .
C37' C36' Ir3 67.8(12) . .
C39' C36' Ir3 130.5(16) . .
C37' C37' C36' 108.4(12) 6 .
C37' C37' C40' 130.1(17) 6 .
C36' C37' C40' 121(2) . .
C37' C37' Ir3 70.5(7) 6 .
C36' C37' Ir3 72.7(11) . .
C40' C37' Ir3 127.1(18) . .
C41 S1 S1 0.0(15) 6 6
C41 S1 O2 162.6(11) 6 .
S1 S1 O2 162.6(11) 6 .
C41 S1 C41 89.999(2) 6 2_657
S1 S1 C41 89.999(2) 6 2_657
O2 S1 C41 72.6(11) . 2_657
C41 S1 S1 89.999(2) 6 2_657
S1 S1 S1 89.999(2) 6 2_657
O2 S1 S1 72.6(11) . 2_657
C41 S1 S1 0.0(11) 2_657 2_657
C41 S1 O1 67.8(3) 6 .
S1 S1 O1 67.8(3) 6 .
O2 S1 O1 121(3) . .
C41 S1 O1 123.3(9) 2_657 .
S1 S1 O1 123.3(9) 2_657 .
C41 S1 O3 68.0(3) 6 .
S1 S1 O3 68.0(3) 6 .
O2 S1 O3 120(3) . .
C41 S1 O3 118.6(9) 2_657 .
S1 S1 O3 118.6(9) 2_657 .
O1 S1 O3 100.8(8) . .
C41 S1 F2 141.7(8) 6 2_657
S1 S1 F2 141.7(8) 6 2_657
O2 S1 F2 20.9(18) . 2_657
C41 S1 F2 51.7(8) 2_657 2_657
S1 S1 F2 51.7(8) 2_657 2_657
O1 S1 F2 130(2) . 2_657
O3 S1 F2 126(2) . 2_657
C41 S1 O2 141.7(8) 6 2_657
S1 S1 O2 141.7(8) 6 2_657
O2 S1 O2 20.9(18) . 2_657
C41 S1 O2 51.7(8) 2_657 2_657
S1 S1 O2 51.7(8) 2_657 2_657
O1 S1 O2 130(2) . 2_657
O3 S1 O2 126(2) . 2_657
F2 S1 O2 0(4) 2_657 2_657
S1 O1 C41 44.5(7) . 6
S1 O1 S1 44.5(7) . 6
C41 O1 S1 0.0(8) 6 6
F2 O2 O2 0(9) 2_657 2_657
F2 O2 S1 107.4(12) 2_657 .
O2 O2 S1 107.4(12) 2_657 .
F2 O2 S1 51.7(9) 2_657 2_657
O2 O2 S1 51.7(9) 2_657 2_657
S1 O2 S1 55.8(8) . 2_657
F2 O2 C41 51.7(9) 2_657 2_657
O2 O2 C41 51.7(9) 2_657 2_657
S1 O2 C41 55.8(8) . 2_657
S1 O2 C41 0.0(7) 2_657 2_657
C41 O3 S1 0.0(8) 6 6
C41 O3 S1 44.0(6) 6 .
S1 O3 S1 44.0(6) 6 .
O4 S2 O5 116.8(9) . .
O4 S2 O5 116.8(9) . 6
O5 S2 O5 115.6(17) . 6
O4 S2 C42 100.4(17) . .
O5 S2 C42 101.4(11) . .
O5 S2 C42 101.4(11) 6 .
F5 C42 F4 111(3) . 6
F5 C42 F4 111(3) . .
F4 C42 F4 111(3) 6 .
F5 C42 S2 113(3) . .
F4 C42 S2 106(3) 6 .
F4 C42 S2 106(3) . .
O6 S3 O8 113.2(17) . .
O6 S3 O7 126.4(15) . .
O8 S3 O7 100(2) . .
O6 S3 C43 112.6(11) . .
O8 S3 C43 98.9(12) . .
O7 S3 C43 102.0(12) . .
F6 C43 F8 105.8(17) . .
F6 C43 F7 101.3(17) . .
F8 C43 F7 97.0(15) . .
F6 C43 S3 114.1(18) . .
F8 C43 S3 116.3(18) . .
F7 C43 S3 120(2) . .
O8' S3' O7' 122.4(16) . .
O8' S3' O6' 113.3(15) . .
O7' S3' O6' 106.3(13) . .
O8' S3' C43' 103(2) . .
O7' S3' C43' 101.8(15) . .
O6' S3' C43' 109(2) . .
F7' C43' F6' 116(4) . .
F7' C43' F8' 102(3) . .
F6' C43' F8' 99(3) . .
F7' C43' S3' 116(3) . .
F6' C43' S3' 116(3) . .
F8' C43' S3' 104(3) . .
C131 C131 F9 91.1(17) 6_575 .
C131 C131 F11 60.5(12) 6_575 .
F9 C131 F11 102(2) . .
C131 C131 F10 155.3(19) 6_575 .
F9 C131 F10 111(3) . .
F11 C131 F10 102(2) . .
C131 C131 S4 68.9(10) 6_575 .
F9 C131 S4 116(2) . .
F11 C131 S4 116(2) . .
F10 C131 S4 108.8(19) . .
C131 C131 F9 44.5(12) 6_575 6_575
F9 C131 F9 46.6(18) . 6_575
F11 C131 F9 78.0(17) . 6_575
F10 C131 F9 155(2) . 6_575
S4 C131 F9 92.5(14) . 6_575
C131 C131 O11 112.8(12) 6_575 6_575
F9 C131 O11 95(2) . 6_575
F11 C131 O11 161(2) . 6_575
F10 C131 O11 78(2) . 6_575
S4 C131 O11 48.7(10) . 6_575
F9 C131 O11 109.9(19) 6_575 6_575
C131 F9 F9 88.9(17) . 6_575
C131 F9 C131 44(2) . 6_575
F9 F9 C131 44.5(12) 6_575 6_575
C131 F11 C131 59(2) 6_575 .
O11 O10 S4 70.9(18) 6_575 .
O11 O10 O10 119.5(19) 6_575 6_575
S4 O10 O10 55.5(11) . 6_575
O10 S4 O10 69(2) . 6_575
O10 S4 O9 111.3(10) . .
O10 S4 O9 111.3(10) 6_575 .
O10 S4 O11 43.8(11) . 6_575
O10 S4 O11 107.7(16) 6_575 6_575
O9 S4 O11 114.7(8) . 6_575
O10 S4 O11 107.7(16) . .
O10 S4 O11 43.8(11) 6_575 .
O9 S4 O11 114.6(9) . .
O11 S4 O11 129.8(18) 6_575 .
O10 S4 C131 140.9(13) . 6_575
O10 S4 C131 111.6(15) 6_575 6_575
O9 S4 C131 104.7(12) . 6_575
O11 S4 C131 106.8(14) 6_575 6_575
O11 S4 C131 68.8(16) . 6_575
O10 S4 C131 111.6(16) . .
O10 S4 C131 140.9(13) 6_575 .
O9 S4 C131 104.7(12) . .
O11 S4 C131 68.8(16) 6_575 .
O11 S4 C131 106.8(14) . .
C131 S4 C131 42(2) 6_575 .
O10 O11 S4 65.3(19) 6_575 .
O10 O11 C131 126(2) 6_575 6_575
S4 O11 C131 62.5(12) . 6_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N3 2.127(7) .
Ir1 N2 2.137(10) 2_757
Ir1 C12 2.139(11) .
Ir1 C10 2.143(9) .
Ir1 N1 2.161(7) .
Ir1 C13 2.175(10) .
Ir1 C11 2.186(12) .
Ir1 C14 2.189(11) .
N1 C1 1.307(14) .
N1 C2 1.422(13) .
N2 C1 1.350(11) .
N2 C7 1.432(16) .
N2 Ir1 2.137(10) 2_757
N3 C9 1.321(12) .
N3 C8 1.351(11) .
C1 C1 1.46(2) 2_757
C2 C3 1.346(17) .
C2 C7 1.412(15) .
C3 C4 1.391(15) .
C4 C5 1.441(18) .
C5 C6 1.381(19) .
C6 C7 1.394(14) .
C8 C8 1.397(18) 6_575
C9 C9 1.400(19) 6_575
C10 C14 1.36(2) .
C10 C11 1.463(18) .
C10 C15 1.502(16) .
C11 C16 1.44(2) .
C11 C12 1.476(19) .
C12 C13 1.36(2) .
C12 C17 1.552(15) .
C13 C14 1.479(17) .
C13 C18 1.50(2) .
C14 C19 1.46(2) .
Ir2 N6 2.141(9) .
Ir2 C31 2.141(11) .
Ir2 C30 2.158(8) .
Ir2 C30 2.159(8) 6
Ir2 C29 2.163(9) .
Ir2 C29 2.163(9) 6
Ir2 N4 2.172(6) 6
Ir2 N4 2.172(6) .
Ir3 N7 2.129(10) 5_656
Ir3 C37' 2.160(19) 6
Ir3 C37' 2.160(19) .
Ir3 C37 2.17(2) 6
Ir3 C37 2.17(2) .
Ir3 N5 2.171(7) 6
Ir3 N5 2.171(7) .
Ir3 C35 2.18(4) .
Ir3 C36 2.19(3) 6
Ir3 C36 2.19(3) .
Ir3 C35' 2.20(2) .
Ir3 C36' 2.23(2) 6
N4 C20 1.333(10) .
N4 C21 1.383(12) .
N5 C20 1.345(10) .
N5 C26 1.383(12) .
N6 C27 1.347(10) .
N6 C27 1.347(10) 6
N7 C28 1.328(10) 6
N7 C28 1.328(10) .
N7 Ir3 2.129(9) 5_656
C20 C20 1.39(2) 6
C21 C22 1.406(14) .
C21 C26 1.415(12) .
C22 C23 1.439(16) .
C23 C24 1.354(15) .
C24 C25 1.342(16) .
C25 C26 1.413(14) .
C27 C28 1.352(12) .
C29 C29 1.442(17) 6
C29 C30 1.444(12) .
C29 C32 1.482(12) .
C30 C31 1.448(12) .
C30 C33 1.476(13) .
C31 C30 1.448(12) 6
C31 C34 1.502(17) .
C35 C36 1.48(4) 6
C35 C36 1.48(4) .
C35 C38 1.52(2) .
C36 C37 1.44(3) .
C36 C39 1.46(4) .
C37 C37 1.405(19) 6
C37 C40 1.535(18) .
C35' C36' 1.43(3) .
C35' C36' 1.43(3) 6
C35' C38' 1.535(19) .
C36' C37' 1.48(4) .
C36' C39' 1.53(4) .
C37' C37' 1.44(5) 6
C37' C40' 1.536(18) .
S1 C41 1.125(16) 6
S1 S1 1.125(16) 6
S1 O2 1.326(16) .
S1 C41 1.397(16) 2_657
S1 S1 1.397(16) 2_657
S1 O1 1.487(12) .
S1 O3 1.502(12) .
S1 F2 1.61(2) 2_657
S1 O2 1.61(2) 2_657
O1 C41 1.487(12) 6
O1 S1 1.487(12) 6
O2 F2 0.60(5) 2_657
O2 O2 0.60(5) 2_657
O2 S1 1.61(2) 2_657
O2 C41 1.61(2) 2_657
O3 C41 1.502(12) 6
O3 S1 1.502(12) 6
S2 O4 1.41(2) .
S2 O5 1.428(15) .
S2 O5 1.428(15) 6
S2 C42 1.85(5) .
C42 F5 1.26(5) .
C42 F4 1.36(3) 6
C42 F4 1.36(3) .
S3 O6 1.317(14) .
S3 O8 1.470(17) .
S3 O7 1.473(16) .
S3 C43 1.626(18) .
C43 F6 1.323(18) .
C43 F8 1.332(18) .
C43 F7 1.407(18) .
S3' O8' 1.409(16) .
S3' O7' 1.446(15) .
S3' O6' 1.466(16) .
S3' C43' 1.78(4) .
C43' F7' 1.22(4) .
C43' F6' 1.26(4) .
C43' F8' 1.46(4) .
C131 C131 1.26(6) 6_575
C131 F9 1.26(3) .
C131 F11 1.28(3) .
C131 F10 1.31(3) .
C131 S4 1.75(2) .
C131 F9 1.80(3) 6_575
C131 O11 1.84(4) 6_575
F9 F9 1.31(4) 6_575
F9 C131 1.80(3) 6_575
F11 C131 1.28(3) 6_575
O9 S4 1.459(14) .
O10 O11 1.09(3) 6_575
O10 S4 1.42(2) .
O10 O10 1.61(5) 6_575
S4 O10 1.42(2) 6_575
S4 O11 1.48(2) 6_575
S4 O11 1.48(2) .
S4 C131 1.75(2) 6_575
O11 O10 1.09(3) 6_575
O11 C131 1.84(4) 6_575
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 302.3 90.8
2 0.500 0.180 0.500 18.8 0.9
3 0.250 0.250 0.000 13.1 3.8
4 0.750 0.250 1.000 13.1 3.8
5 0.000 0.320 0.500 18.8 2.1
6 0.500 0.500 0.500 302.3 90.8
7 0.000 0.680 0.500 18.8 0.9
8 0.250 0.750 1.000 13.1 3.8
9 0.750 0.750 0.000 13.1 3.8
10 0.500 0.820 0.500 18.8 2.1
