#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015222.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_7015222
loop_
_publ_author_name
'Li, Hao'
'Han, Ying-Feng'
'Jin, Guo-Xin'
_publ_section_title
;
 Bis-imine-cyclometalated macrocycles: synthesis, characterization and
 observation of solution behaviour.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4982
_journal_page_last               4993
_journal_paper_doi               10.1039/c0dt01377c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C92 H98 F12 Ir4 N8 O13 S4'
_chemical_formula_weight         2648.82
_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                 119.209(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.719(12)
_cell_length_b                   22.208(12)
_cell_length_c                   20.173(10)
_cell_measurement_reflns_used    882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.130
_cell_measurement_theta_min      2.373
_cell_volume                     10839(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25942
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        3.82
_exptl_absorpt_coefficient_mu    5.050
_exptl_absorpt_correction_T_max  0.6321
_exptl_absorpt_correction_T_min  0.5180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.452
_refine_diff_density_min         -1.946
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         11808
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0529
_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)+(0.0641P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                5292
_reflns_number_total             11808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01377c.txt
_cod_data_source_block           Complex_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        10840(9)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7015222
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 0.078832(14) 0.188564(18) 0.300020(19) 0.04110(12) Uani 1 1 d . . .
Ir2 Ir 0.288435(15) 0.19031(2) 0.20155(2) 0.05010(14) Uani 1 1 d . . .
N1 N 0.1210(3) 0.1272(3) 0.3909(4) 0.041(2) Uani 1 1 d . . .
N2 N 0.3395(3) 0.1252(4) 0.2834(4) 0.049(2) Uani 1 1 d . . .
N3 N 0.1480(3) 0.1867(4) 0.2817(4) 0.0448(18) Uani 1 1 d . . .
N4 N 0.2327(3) 0.1880(4) 0.2438(4) 0.0451(18) Uani 1 1 d . . .
F1 F 0.0543(3) 0.0482(4) 0.0007(4) 0.143(3) Uani 1 1 d . . .
F2 F 0.1188(5) 0.0000 -0.0023(6) 0.143(5) Uani 1 2 d S . .
F3 F 0.2446(3) 0.0508(4) 0.4747(6) 0.149(4) Uani 1 1 d . . .
F4 F 0.3222(7) 0.0000 0.5506(8) 0.225(9) Uani 1 2 d S . .
O1 O 0.1554(4) 0.0531(4) 0.1484(4) 0.112(3) Uani 1 1 d . . .
O2 O 0.0818(5) 0.0000 0.1527(6) 0.114(5) Uani 1 2 d S . .
O3 O 0.2329(5) 0.0000 0.3411(6) 0.090(4) Uani 1 2 d S . .
O4 O 0.3268(5) 0.0520(4) 0.4251(6) 0.142(4) Uani 1 1 d . . .
S1 S 0.12404(17) 0.0000 0.1319(2) 0.0676(12) Uani 1 2 d S . .
S2 S 0.2832(4) 0.0000 0.4099(4) 0.160(3) Uani 1 2 d SD . .
C1 C 0.1271(4) 0.2448(4) 0.3879(5) 0.042(2) Uani 1 1 d . . .
C2 C 0.1314(5) 0.3048(4) 0.3872(6) 0.066(3) Uani 1 1 d . . .
H2 H 0.1111 0.3252 0.3416 0.079 Uiso 1 1 calc R . .
C3 C 0.1648(6) 0.3374(6) 0.4518(8) 0.092(4) Uani 1 1 d . . .
H3 H 0.1645 0.3793 0.4495 0.110 Uiso 1 1 calc R . .
C4 C 0.1990(5) 0.3087(6) 0.5205(7) 0.080(4) Uani 1 1 d . . .
H4 H 0.2230 0.3305 0.5635 0.096 Uiso 1 1 calc R . .
C5 C 0.1960(5) 0.2466(5) 0.5224(7) 0.070(3) Uani 1 1 d . . .
H5 H 0.2171 0.2258 0.5675 0.083 Uiso 1 1 calc R . .
C6 C 0.1611(4) 0.2155(5) 0.4561(6) 0.047(3) Uani 1 1 d . . .
C7 C 0.1556(4) 0.1513(5) 0.4539(5) 0.047(3) Uani 1 1 d . . .
H7 H 0.1766 0.1280 0.4968 0.057 Uiso 1 1 calc R . .
C8 C 0.1018(3) 0.0306(4) 0.3240(5) 0.043(2) Uani 1 1 d . . .
H8 H 0.0937 0.0510 0.2795 0.051 Uiso 1 1 calc R . .
C9 C 0.1134(4) 0.0630(4) 0.3876(5) 0.045(2) Uani 1 1 d . . .
C10 C 0.1171(4) 0.0304(4) 0.4490(5) 0.055(3) Uani 1 1 d . . .
H10 H 0.1196 0.0510 0.4908 0.066 Uiso 1 1 calc R . .
C11 C 0.3371(3) 0.2439(4) 0.2970(4) 0.056(3) Uani 1 1 d G . .
C12 C 0.3337(3) 0.3058(4) 0.3019(4) 0.068(3) Uani 1 1 d G . .
H12 H 0.3088 0.3277 0.2597 0.082 Uiso 1 1 calc R . .
C13 C 0.3675(4) 0.3351(3) 0.3697(5) 0.103(5) Uani 1 1 d G . .
H13 H 0.3652 0.3767 0.3730 0.123 Uiso 1 1 calc R . .
C14 C 0.4046(3) 0.3025(4) 0.4325(4) 0.100(6) Uani 1 1 d G . .
H14 H 0.4272 0.3222 0.4780 0.120 Uiso 1 1 calc R . .
C15 C 0.4080(3) 0.2406(4) 0.4277(4) 0.067(3) Uani 1 1 d G . .
H15 H 0.4329 0.2187 0.4699 0.080 Uiso 1 1 calc R . .
C16 C 0.3742(3) 0.2113(3) 0.3599(4) 0.056(3) Uani 1 1 d G . .
C17 C 0.3723(4) 0.1482(5) 0.3491(6) 0.057(3) Uani 1 1 d . . .
H17 H 0.3948 0.1232 0.3895 0.068 Uiso 1 1 calc R . .
C18 C 0.2929(4) 0.0302(4) 0.2303(5) 0.053(3) Uani 1 1 d . . .
H18 H 0.2601 0.0509 0.2009 0.064 Uiso 1 1 calc R . .
C19 C 0.3410(4) 0.0619(5) 0.2734(5) 0.053(3) Uani 1 1 d . . .
C20 C 0.3902(4) 0.0296(4) 0.3067(5) 0.061(3) Uani 1 1 d . . .
H20 H 0.4236 0.0502 0.3293 0.074 Uiso 1 1 calc R . .
C21 C 0.1806(4) 0.1398(4) 0.2938(5) 0.051(3) Uani 1 1 d . . .
H21 H 0.1755 0.1054 0.3159 0.061 Uiso 1 1 calc R . .
C22 C 0.2223(4) 0.1408(5) 0.2744(5) 0.050(3) Uani 1 1 d . . .
H22 H 0.2439 0.1065 0.2834 0.060 Uiso 1 1 calc R . .
C23 C 0.2013(5) 0.2364(5) 0.2355(7) 0.081(4) Uani 1 1 d . . .
H23 H 0.2074 0.2717 0.2160 0.097 Uiso 1 1 calc R . .
C24 C 0.1600(5) 0.2351(5) 0.2551(8) 0.086(4) Uani 1 1 d . . .
H24 H 0.1399 0.2701 0.2493 0.103 Uiso 1 1 calc R . .
C25 C 0.0128(3) 0.1901(5) 0.1777(5) 0.045(2) Uani 1 1 d . . .
C26 C -0.0002(4) 0.1427(5) 0.2143(6) 0.056(3) Uani 1 1 d . . .
C27 C -0.0064(4) 0.1704(6) 0.2759(6) 0.064(3) Uani 1 1 d . . .
C28 C 0.0030(4) 0.2341(5) 0.2738(6) 0.061(3) Uani 1 1 d . . .
C29 C 0.0160(4) 0.2468(5) 0.2138(6) 0.057(3) Uani 1 1 d . . .
C30 C 0.0202(5) 0.1812(6) 0.1089(6) 0.089(4) Uani 1 1 d . . .
H30A H -0.0153 0.1759 0.0646 0.134 Uiso 1 1 calc R . .
H30B H 0.0425 0.1461 0.1160 0.134 Uiso 1 1 calc R . .
H30C H 0.0381 0.2159 0.1022 0.134 Uiso 1 1 calc R . .
C31 C -0.0166(4) 0.0800(5) 0.1851(6) 0.084(4) Uani 1 1 d . . .
H31A H -0.0559 0.0783 0.1521 0.125 Uiso 1 1 calc R . .
H31B H -0.0065 0.0530 0.2270 0.125 Uiso 1 1 calc R . .
H31C H 0.0020 0.0683 0.1575 0.125 Uiso 1 1 calc R . .
C32 C -0.0204(5) 0.1384(6) 0.3274(6) 0.091(4) Uani 1 1 d . . .
H32A H -0.0107 0.1627 0.3715 0.136 Uiso 1 1 calc R . .
H32B H -0.0003 0.1011 0.3425 0.136 Uiso 1 1 calc R . .
H32C H -0.0593 0.1302 0.3020 0.136 Uiso 1 1 calc R . .
C33 C -0.0057(5) 0.2805(6) 0.3218(7) 0.089(4) Uani 1 1 d . . .
H33A H 0.0186 0.3140 0.3307 0.133 Uiso 1 1 calc R . .
H33B H 0.0022 0.2628 0.3694 0.133 Uiso 1 1 calc R . .
H33C H -0.0433 0.2941 0.2957 0.133 Uiso 1 1 calc R . .
C34 C 0.0200(5) 0.3075(4) 0.1865(6) 0.073(3) Uani 1 1 d . . .
H34A H 0.0582 0.3177 0.2060 0.110 Uiso 1 1 calc R . .
H34B H 0.0029 0.3364 0.2038 0.110 Uiso 1 1 calc R . .
H34C H 0.0016 0.3075 0.1320 0.110 Uiso 1 1 calc R . .
C35 C 0.2233(5) 0.1914(7) 0.0805(6) 0.069(3) Uani 1 1 d . . .
C36 C 0.2511(5) 0.2488(6) 0.1028(6) 0.072(3) Uani 1 1 d . . .
C37 C 0.3064(6) 0.2392(7) 0.1235(6) 0.081(4) Uani 1 1 d . . .
C38 C 0.3134(5) 0.1767(7) 0.1161(7) 0.084(4) Uani 1 1 d . . .
C39 C 0.2597(5) 0.1464(6) 0.0853(6) 0.068(3) Uani 1 1 d . . .
C40 C 0.1612(4) 0.1837(6) 0.0509(6) 0.094(4) Uani 1 1 d . . .
H40A H 0.1424 0.1808 -0.0035 0.142 Uiso 1 1 calc R . .
H40B H 0.1474 0.2178 0.0658 0.142 Uiso 1 1 calc R . .
H40C H 0.1549 0.1477 0.0719 0.142 Uiso 1 1 calc R . .
C41 C 0.2258(5) 0.3096(6) 0.0916(7) 0.100(4) Uani 1 1 d . . .
H41A H 0.2487 0.3346 0.1345 0.150 Uiso 1 1 calc R . .
H41B H 0.1898 0.3061 0.0869 0.150 Uiso 1 1 calc R . .
H41C H 0.2228 0.3273 0.0463 0.150 Uiso 1 1 calc R . .
C42 C 0.3518(5) 0.2859(7) 0.1448(6) 0.106(5) Uani 1 1 d . . .
H42A H 0.3354 0.3242 0.1237 0.158 Uiso 1 1 calc R . .
H42B H 0.3755 0.2739 0.1250 0.158 Uiso 1 1 calc R . .
H42C H 0.3729 0.2890 0.1991 0.158 Uiso 1 1 calc R . .
C43 C 0.3647(5) 0.1421(7) 0.1278(7) 0.116(6) Uani 1 1 d . . .
H43A H 0.3609 0.1316 0.0793 0.173 Uiso 1 1 calc R . .
H43B H 0.3686 0.1062 0.1564 0.173 Uiso 1 1 calc R . .
H43C H 0.3969 0.1669 0.1551 0.173 Uiso 1 1 calc R . .
C44 C 0.2472(6) 0.0837(7) 0.0589(6) 0.114(5) Uani 1 1 d . . .
H44A H 0.2168 0.0695 0.0648 0.171 Uiso 1 1 calc R . .
H44B H 0.2791 0.0591 0.0884 0.171 Uiso 1 1 calc R . .
H44C H 0.2376 0.0817 0.0064 0.171 Uiso 1 1 calc R . .
C45 C 0.0853(8) 0.0000 0.0272(9) 0.091(7) Uani 1 2 d S . .
C46 C 0.2723(9) 0.0000 0.4862(11) 0.110(7) Uani 1 2 d SDU . .
O5 O 1.0000 0.0639(3) 0.5000 0.060(3) Uani 1 2 d S . .
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
_geom_angle_publ_flag
C1 Ir1 N1 77.9(3) . . ?
C1 Ir1 N3 84.2(3) . . ?
N1 Ir1 N3 88.6(3) . . ?
C1 Ir1 C28 94.2(4) . . ?
N1 Ir1 C28 125.0(4) . . ?
N3 Ir1 C28 145.4(4) . . ?
C1 Ir1 C29 105.0(4) . . ?
N1 Ir1 C29 163.3(3) . . ?
N3 Ir1 C29 108.1(3) . . ?
C28 Ir1 C29 39.0(4) . . ?
C1 Ir1 C27 118.7(4) . . ?
N1 Ir1 C27 98.8(4) . . ?
N3 Ir1 C27 156.9(3) . . ?
C28 Ir1 C27 38.6(4) . . ?
C29 Ir1 C27 65.1(4) . . ?
C1 Ir1 C25 141.4(4) . . ?
N1 Ir1 C25 140.4(3) . . ?
N3 Ir1 C25 97.5(3) . . ?
C28 Ir1 C25 63.1(3) . . ?
C29 Ir1 C25 37.8(3) . . ?
C27 Ir1 C25 63.2(3) . . ?
C1 Ir1 C26 156.5(4) . . ?
N1 Ir1 C26 106.9(3) . . ?
N3 Ir1 C26 118.5(3) . . ?
C28 Ir1 C26 63.8(4) . . ?
C29 Ir1 C26 63.9(4) . . ?
C27 Ir1 C26 38.4(3) . . ?
C25 Ir1 C26 37.0(3) . . ?
N4 Ir2 C11 85.0(3) . . ?
N4 Ir2 N2 90.6(3) . . ?
C11 Ir2 N2 77.7(3) . . ?
N4 Ir2 C37 141.8(5) . . ?
C11 Ir2 C37 96.3(4) . . ?
N2 Ir2 C37 127.1(5) . . ?
N4 Ir2 C38 154.6(4) . . ?
C11 Ir2 C38 119.7(4) . . ?
N2 Ir2 C38 99.9(4) . . ?
C37 Ir2 C38 38.2(5) . . ?
N4 Ir2 C36 105.8(4) . . ?
C11 Ir2 C36 107.9(4) . . ?
N2 Ir2 C36 162.9(4) . . ?
C37 Ir2 C36 37.6(4) . . ?
C38 Ir2 C36 63.2(5) . . ?
N4 Ir2 C35 94.7(3) . . ?
C11 Ir2 C35 144.8(4) . . ?
N2 Ir2 C35 137.4(5) . . ?
C37 Ir2 C35 63.0(4) . . ?
C38 Ir2 C35 62.0(4) . . ?
C36 Ir2 C35 38.4(4) . . ?
N4 Ir2 C39 116.6(4) . . ?
C11 Ir2 C39 157.8(3) . . ?
N2 Ir2 C39 105.8(4) . . ?
C37 Ir2 C39 63.7(5) . . ?
C38 Ir2 C39 38.3(4) . . ?
C36 Ir2 C39 62.9(5) . . ?
C35 Ir2 C39 35.8(4) . . ?
C7 N1 C9 118.9(9) . . ?
C7 N1 Ir1 114.9(7) . . ?
C9 N1 Ir1 126.2(6) . . ?
C17 N2 C19 118.7(9) . . ?
C17 N2 Ir2 113.3(8) . . ?
C19 N2 Ir2 128.0(7) . . ?
C24 N3 C21 115.6(8) . . ?
C24 N3 Ir1 119.1(7) . . ?
C21 N3 Ir1 125.3(6) . . ?
C22 N4 C23 114.8(8) . . ?
C22 N4 Ir2 125.6(7) . . ?
C23 N4 Ir2 119.4(7) . . ?
O1 S1 O1 114.1(8) . 6 ?
O1 S1 O2 115.7(5) . . ?
O1 S1 O2 115.7(5) 6 . ?
O1 S1 C45 102.6(5) . . ?
O1 S1 C45 102.6(5) 6 . ?
O2 S1 C45 103.5(9) . . ?
O3 S2 O4 119.0(6) . . ?
O3 S2 O4 119.0(6) . 6 ?
O4 S2 O4 93.1(10) . 6 ?
O3 S2 C46 111.3(12) . . ?
O4 S2 C46 106.2(6) . . ?
O4 S2 C46 106.2(6) 6 . ?
C2 C1 C6 117.2(10) . . ?
C2 C1 Ir1 128.5(8) . . ?
C6 C1 Ir1 114.3(7) . . ?
C1 C2 C3 122.3(11) . . ?
C2 C3 C4 121.1(12) . . ?
C5 C4 C3 117.5(12) . . ?
C4 C5 C6 119.4(12) . . ?
C5 C6 C1 122.3(10) . . ?
C5 C6 C7 122.5(11) . . ?
C1 C6 C7 115.2(9) . . ?
N1 C7 C6 117.7(10) . . ?
C8 C8 C9 121.8(5) 6 . ?
C8 C9 C10 116.3(8) . . ?
C8 C9 N1 121.9(8) . . ?
C10 C9 N1 121.8(8) . . ?
C10 C10 C9 121.3(5) 6 . ?
C16 C11 C12 120.0 . . ?
C16 C11 Ir2 113.6(4) . . ?
C12 C11 Ir2 126.3(4) . . ?
C13 C12 C11 120.0 . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C11 C16 C17 115.0(7) . . ?
C15 C16 C17 125.0(7) . . ?
N2 C17 C16 120.2(10) . . ?
C18 C18 C19 120.7(6) 6 . ?
C18 C19 C20 117.4(10) . . ?
C18 C19 N2 120.5(9) . . ?
C20 C19 N2 122.1(10) . . ?
C20 C20 C19 121.1(6) 6 . ?
N3 C21 C22 121.6(8) . . ?
N4 C22 C21 123.1(9) . . ?
N4 C23 C24 121.7(10) . . ?
N3 C24 C23 123.0(10) . . ?
C26 C25 C29 110.7(8) . . ?
C26 C25 C30 124.0(10) . . ?
C29 C25 C30 125.3(10) . . ?
C26 C25 Ir1 72.4(5) . . ?
C29 C25 Ir1 69.0(6) . . ?
C30 C25 Ir1 127.2(7) . . ?
C25 C26 C27 106.9(9) . . ?
C25 C26 C31 126.1(10) . . ?
C27 C26 C31 125.8(10) . . ?
C25 C26 Ir1 70.7(5) . . ?
C27 C26 Ir1 68.6(6) . . ?
C31 C26 Ir1 135.7(7) . . ?
C28 C27 C32 127.8(10) . . ?
C28 C27 C26 106.8(9) . . ?
C32 C27 C26 125.3(11) . . ?
C28 C27 Ir1 68.8(6) . . ?
C32 C27 Ir1 124.1(8) . . ?
C26 C27 Ir1 73.1(6) . . ?
C27 C28 C29 109.7(9) . . ?
C27 C28 C33 124.3(10) . . ?
C29 C28 C33 125.7(11) . . ?
C27 C28 Ir1 72.6(6) . . ?
C29 C28 Ir1 71.7(6) . . ?
C33 C28 Ir1 127.1(8) . . ?
C25 C29 C28 105.9(9) . . ?
C25 C29 C34 127.3(10) . . ?
C28 C29 C34 125.7(10) . . ?
C25 C29 Ir1 73.2(5) . . ?
C28 C29 Ir1 69.3(6) . . ?
C34 C29 Ir1 131.2(8) . . ?
C39 C35 C36 110.8(11) . . ?
C39 C35 C40 126.0(13) . . ?
C36 C35 C40 123.1(13) . . ?
C39 C35 Ir2 75.1(7) . . ?
C36 C35 Ir2 69.1(6) . . ?
C40 C35 Ir2 125.7(7) . . ?
C37 C36 C35 107.4(12) . . ?
C37 C36 C41 123.5(13) . . ?
C35 C36 C41 128.0(12) . . ?
C37 C36 Ir2 70.9(7) . . ?
C35 C36 Ir2 72.5(6) . . ?
C41 C36 Ir2 131.4(9) . . ?
C36 C37 C38 107.7(12) . . ?
C36 C37 C42 128.1(15) . . ?
C38 C37 C42 124.1(14) . . ?
C36 C37 Ir2 71.5(6) . . ?
C38 C37 Ir2 71.1(7) . . ?
C42 C37 Ir2 126.1(8) . . ?
C37 C38 C39 109.3(11) . . ?
C37 C38 C43 129.8(14) . . ?
C39 C38 C43 120.6(14) . . ?
C37 C38 Ir2 70.6(6) . . ?
C39 C38 Ir2 75.4(6) . . ?
C43 C38 Ir2 125.5(8) . . ?
C35 C39 C38 104.6(12) . . ?
C35 C39 C44 128.5(13) . . ?
C38 C39 C44 126.7(14) . . ?
C35 C39 Ir2 69.2(6) . . ?
C38 C39 Ir2 66.3(6) . . ?
C44 C39 Ir2 132.5(8) . . ?
F1 C45 F1 109.3(15) 6 . ?
F1 C45 F2 106.3(12) 6 . ?
F1 C45 F2 106.3(12) . . ?
F1 C45 S1 111.5(10) 6 . ?
F1 C45 S1 111.5(10) . . ?
F2 C45 S1 111.7(12) . . ?
F3 C46 F3 117.5(18) 6 . ?
F3 C46 F4 113.7(11) 6 . ?
F3 C46 F4 113.7(11) . . ?
F3 C46 S2 100.7(10) 6 . ?
F3 C46 S2 100.7(10) . . ?
F4 C46 S2 108.4(14) . . ?
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 C1 2.045(9) . ?
Ir1 N1 2.119(8) . ?
Ir1 N3 2.121(7) . ?
Ir1 C28 2.154(10) . ?
Ir1 C29 2.186(10) . ?
Ir1 C27 2.204(10) . ?
Ir1 C25 2.242(9) . ?
Ir1 C26 2.265(10) . ?
Ir2 N4 2.099(7) . ?
Ir2 C11 2.100(7) . ?
Ir2 N2 2.130(8) . ?
Ir2 C37 2.163(10) . ?
Ir2 C38 2.169(11) . ?
Ir2 C36 2.172(11) . ?
Ir2 C35 2.218(10) . ?
Ir2 C39 2.293(11) . ?
N1 C7 1.277(11) . ?
N1 C9 1.438(11) . ?
N2 C17 1.293(12) . ?
N2 C19 1.424(12) . ?
N3 C24 1.315(12) . ?
N3 C21 1.321(11) . ?
N4 C22 1.317(11) . ?
N4 C23 1.341(12) . ?
F1 C45 1.312(11) . ?
F2 C45 1.32(2) . ?
F3 C46 1.319(12) . ?
F4 C46 1.36(2) . ?
O1 S1 1.406(9) . ?
O2 S1 1.424(11) . ?
O3 S2 1.407(12) . ?
O4 S2 1.590(10) . ?
S1 O1 1.406(9) 6 ?
S1 C45 1.845(16) . ?
S2 O4 1.590(10) 6 ?
S2 C46 1.707(10) . ?
C1 C2 1.337(12) . ?
C1 C6 1.393(13) . ?
C2 C3 1.380(15) . ?
C3 C4 1.394(16) . ?
C4 C5 1.384(15) . ?
C5 C6 1.392(14) . ?
C6 C7 1.431(13) . ?
C8 C8 1.360(16) 6 ?
C8 C9 1.365(11) . ?
C9 C10 1.395(11) . ?
C10 C10 1.351(19) 6 ?
C11 C16 1.385(4) . ?
C11 C12 1.385(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.385(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.385(4) . ?
C16 C17 1.414(13) . ?
C18 C18 1.342(19) 6 ?
C18 C19 1.376(13) . ?
C19 C20 1.390(12) . ?
C20 C20 1.314(19) 6 ?
C21 C22 1.391(12) . ?
C23 C24 1.382(13) . ?
C25 C26 1.430(12) . ?
C25 C29 1.436(13) . ?
C25 C30 1.513(12) . ?
C26 C27 1.470(13) . ?
C26 C31 1.494(13) . ?
C27 C28 1.442(15) . ?
C27 C32 1.460(13) . ?
C28 C29 1.449(13) . ?
C28 C33 1.510(13) . ?
C29 C34 1.480(13) . ?
C35 C39 1.388(16) . ?
C35 C36 1.444(16) . ?
C35 C40 1.532(14) . ?
C36 C37 1.396(16) . ?
C36 C41 1.485(16) . ?
C37 C38 1.419(17) . ?
C37 C42 1.519(15) . ?
C38 C39 1.469(16) . ?
C38 C43 1.529(15) . ?
C39 C44 1.470(16) . ?
C45 F1 1.312(11) 6 ?
C46 F3 1.319(12) 6 ?
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
_platon_squeeze_void_content
1 0.000 0.500 -0.002 1776 669 ' '
2 0.500 0.000 0.036 1776 669 ' '
