#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015217.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_7015217
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            'C98 H112 F12 Ir4 N8 O18 S4'
_chemical_formula_weight         2815.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.03(3)
_cell_length_b                   18.63(3)
_cell_length_c                   17.40(3)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.272
_cell_measurement_theta_min      2.531
_cell_volume                     5019(15)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1283
_diffrn_reflns_av_sigmaI/netI    0.2068
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20681
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        6.33
_exptl_absorpt_coefficient_mu    5.462
_exptl_absorpt_correction_T_max  0.7352
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.071
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.782
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.782
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0369P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                4196
_reflns_number_total             8812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01377c.txt
_cod_data_source_block           Complex_1b
_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        5020(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.54271(3) 0.86367(3) 0.75057(3) 0.03747(17) Uani 1 1 d . . .
Ir2 Ir 0.21944(3) 1.08740(3) 0.48632(3) 0.03807(17) Uani 1 1 d . . .
N1 N 0.4662(6) 0.7994(6) 0.6495(6) 0.035(3) Uani 1 1 d . . .
N2 N 0.3096(7) 1.1552(6) 0.5721(7) 0.042(3) Uani 1 1 d . . .
N3 N 0.2886(6) 1.0977(5) 0.4124(6) 0.033(3) Uani 1 1 d . . .
N4 N 0.3827(6) 1.1164(5) 0.3154(6) 0.037(3) Uani 1 1 d . . .
C1 C 0.4520(8) 0.9342(7) 0.6769(8) 0.038(4) Uani 1 1 d . . .
C2 C 0.4462(7) 1.0076(7) 0.6839(8) 0.038(4) Uani 1 1 d . . .
H2 H 0.4904 1.0309 0.7281 0.046 Uiso 1 1 calc R . .
C3 C 0.3780(7) 1.0485(7) 0.6285(8) 0.035(3) Uani 1 1 d . . .
C4 C 0.3102(8) 1.0177(7) 0.5605(8) 0.040(4) Uani 1 1 d . . .
C5 C 0.3160(8) 0.9435(7) 0.5493(8) 0.043(4) Uani 1 1 d . . .
H5 H 0.2736 0.9206 0.5032 0.052 Uiso 1 1 calc R . .
C6 C 0.3850(8) 0.9041(7) 0.6069(8) 0.036(3) Uani 1 1 d . . .
C7 C 0.3965(8) 0.8304(7) 0.5958(8) 0.041(4) Uani 1 1 d . . .
H7 H 0.3555 0.8048 0.5514 0.049 Uiso 1 1 calc R . .
C8 C 0.4828(8) 0.7274(8) 0.6384(8) 0.041(4) Uani 1 1 d . . .
C9 C 0.4188(9) 0.6764(9) 0.6130(9) 0.060(5) Uani 1 1 d . . .
H9 H 0.3624 0.6895 0.6019 0.072 Uiso 1 1 calc R . .
C10 C 0.4380(9) 0.6051(9) 0.6040(9) 0.056(4) Uani 1 1 d . . .
H10 H 0.3949 0.5704 0.5882 0.067 Uiso 1 1 calc R . .
C11 C 0.5191(11) 0.5870(9) 0.6182(10) 0.061(4) Uani 1 1 d . . .
C12 C 0.5845(9) 0.6380(8) 0.6474(8) 0.050(4) Uani 1 1 d . . .
H12 H 0.6413 0.6246 0.6604 0.060 Uiso 1 1 calc R . .
C13 C 0.5661(9) 0.7056(8) 0.6566(8) 0.050(4) Uani 1 1 d . . .
H13 H 0.6105 0.7392 0.6759 0.060 Uiso 1 1 calc R . .
C14 C 0.6088(11) 0.4955(9) 0.6106(11) 0.104(7) Uani 1 1 d . . .
H14A H 0.6197 0.5203 0.5677 0.156 Uiso 1 1 calc R . .
H14B H 0.6077 0.4447 0.6007 0.156 Uiso 1 1 calc R . .
H14C H 0.6536 0.5064 0.6651 0.156 Uiso 1 1 calc R . .
C15 C 0.3736(8) 1.1237(7) 0.6319(8) 0.040(4) Uani 1 1 d . . .
H15 H 0.4151 1.1498 0.6755 0.048 Uiso 1 1 calc R . .
C16 C 0.3040(9) 1.2299(8) 0.5758(9) 0.046(4) Uani 1 1 d . . .
C17 C 0.3143(9) 1.2629(8) 0.6476(9) 0.054(4) Uani 1 1 d . . .
H17 H 0.3276 1.2359 0.6964 0.064 Uiso 1 1 calc R . .
C18 C 0.3052(9) 1.3374(8) 0.6506(9) 0.054(4) Uani 1 1 d . . .
H18 H 0.3096 1.3594 0.7002 0.064 Uiso 1 1 calc R . .
C19 C 0.2899(10) 1.3772(8) 0.5808(12) 0.065(5) Uani 1 1 d . . .
C20 C 0.2762(10) 1.3445(9) 0.5066(9) 0.063(5) Uani 1 1 d . . .
H20 H 0.2628 1.3717 0.4579 0.075 Uiso 1 1 calc R . .
C21 C 0.2822(9) 1.2715(8) 0.5037(9) 0.054(4) Uani 1 1 d . . .
H21 H 0.2713 1.2493 0.4524 0.065 Uiso 1 1 calc R . .
C22 C 0.2928(12) 1.4876(10) 0.6579(13) 0.115(8) Uani 1 1 d . . .
H22A H 0.2421 1.4810 0.6683 0.173 Uiso 1 1 calc R . .
H22B H 0.3014 1.5379 0.6521 0.173 Uiso 1 1 calc R . .
H22C H 0.3421 1.4684 0.7044 0.173 Uiso 1 1 calc R . .
C23 C 0.6293(8) 0.8045(8) 0.8675(8) 0.041(4) Uani 1 1 d . . .
C24 C 0.5398(10) 0.7893(8) 0.8489(8) 0.047(4) Uani 1 1 d . . .
C25 C 0.4972(10) 0.8533(9) 0.8456(8) 0.048(4) Uani 1 1 d . . .
C26 C 0.5591(10) 0.9090(9) 0.8701(8) 0.052(4) Uani 1 1 d . . .
C27 C 0.6372(9) 0.8803(8) 0.8797(8) 0.048(4) Uani 1 1 d . . .
C28 C 0.6986(10) 0.7514(9) 0.8833(10) 0.096(7) Uani 1 1 d . . .
H28A H 0.7438 0.7727 0.8715 0.144 Uiso 1 1 calc R . .
H28B H 0.6756 0.7106 0.8473 0.144 Uiso 1 1 calc R . .
H28C H 0.7215 0.7365 0.9413 0.144 Uiso 1 1 calc R . .
C29 C 0.5037(10) 0.7138(8) 0.8326(10) 0.086(6) Uani 1 1 d . . .
H29A H 0.5169 0.6900 0.8855 0.130 Uiso 1 1 calc R . .
H29B H 0.5292 0.6877 0.8011 0.130 Uiso 1 1 calc R . .
H29C H 0.4422 0.7157 0.8007 0.130 Uiso 1 1 calc R . .
C30 C 0.4084(8) 0.8596(9) 0.8368(9) 0.070(5) Uani 1 1 d . . .
H30A H 0.3746 0.8209 0.8025 0.105 Uiso 1 1 calc R . .
H30B H 0.3846 0.9045 0.8105 0.105 Uiso 1 1 calc R . .
H30C H 0.4077 0.8574 0.8916 0.105 Uiso 1 1 calc R . .
C31 C 0.5454(11) 0.9845(9) 0.8931(9) 0.084(6) Uani 1 1 d . . .
H31A H 0.5693 0.9892 0.9535 0.126 Uiso 1 1 calc R . .
H31B H 0.4847 0.9948 0.8699 0.126 Uiso 1 1 calc R . .
H31C H 0.5735 1.0177 0.8705 0.126 Uiso 1 1 calc R . .
C32 C 0.7210(9) 0.9190(9) 0.9137(9) 0.081(6) Uani 1 1 d . . .
H32A H 0.7351 0.9333 0.9709 0.121 Uiso 1 1 calc R . .
H32B H 0.7167 0.9607 0.8798 0.121 Uiso 1 1 calc R . .
H32C H 0.7654 0.8879 0.9123 0.121 Uiso 1 1 calc R . .
C33 C 0.0929(9) 1.0459(10) 0.4004(11) 0.064(5) Uani 1 1 d . . .
C34 C 0.0820(8) 1.1220(10) 0.4008(10) 0.058(5) Uani 1 1 d . . .
C35 C 0.1028(8) 1.1434(9) 0.4818(10) 0.053(4) Uani 1 1 d . . .
C36 C 0.1252(7) 1.0806(9) 0.5332(9) 0.045(4) Uani 1 1 d . . .
C37 C 0.1151(8) 1.0208(9) 0.4857(11) 0.051(4) Uani 1 1 d . . .
C38 C 0.0733(9) 0.9993(10) 0.3258(10) 0.097(7) Uani 1 1 d . . .
H38A H 0.0788 0.9499 0.3429 0.146 Uiso 1 1 calc R . .
H38B H 0.1130 1.0095 0.3010 0.146 Uiso 1 1 calc R . .
H38C H 0.0154 1.0083 0.2850 0.146 Uiso 1 1 calc R . .
C39 C 0.0507(9) 1.1725(10) 0.3226(10) 0.096(7) Uani 1 1 d . . .
H39A H 0.0818 1.2170 0.3377 0.145 Uiso 1 1 calc R . .
H39B H -0.0100 1.1815 0.3038 0.145 Uiso 1 1 calc R . .
H39C H 0.0609 1.1500 0.2780 0.145 Uiso 1 1 calc R . .
C40 C 0.0961(9) 1.2178(9) 0.5093(12) 0.097(7) Uani 1 1 d . . .
H40A H 0.1110 1.2513 0.4755 0.145 Uiso 1 1 calc R . .
H40B H 0.1349 1.2236 0.5677 0.145 Uiso 1 1 calc R . .
H40C H 0.0380 1.2267 0.5024 0.145 Uiso 1 1 calc R . .
C41 C 0.1410(9) 1.0807(10) 0.6256(9) 0.083(6) Uani 1 1 d . . .
H41A H 0.1668 1.0360 0.6510 0.125 Uiso 1 1 calc R . .
H41B H 0.0871 1.0868 0.6301 0.125 Uiso 1 1 calc R . .
H41C H 0.1792 1.1195 0.6541 0.125 Uiso 1 1 calc R . .
C42 C 0.1179(10) 0.9445(8) 0.5125(13) 0.095(7) Uani 1 1 d . . .
H42A H 0.0701 0.9188 0.4711 0.142 Uiso 1 1 calc R . .
H42B H 0.1144 0.9425 0.5661 0.142 Uiso 1 1 calc R . .
H42C H 0.1710 0.9229 0.5175 0.142 Uiso 1 1 calc R . .
C43 C 0.3748(8) 1.0935(7) 0.4440(9) 0.050(4) Uani 1 1 d . . .
H43 H 0.4050 1.0845 0.5015 0.059 Uiso 1 1 calc R . .
C44 C 0.4202(8) 1.1014(8) 0.3971(9) 0.050(4) Uani 1 1 d . . .
H44 H 0.4799 1.0962 0.4230 0.060 Uiso 1 1 calc R . .
C45 C 0.2989(8) 1.1208(7) 0.2857(8) 0.040(4) Uani 1 1 d . . .
H45 H 0.2691 1.1302 0.2282 0.048 Uiso 1 1 calc R . .
C46 C 0.2519(8) 1.1130(7) 0.3304(8) 0.050(4) Uani 1 1 d . . .
H46 H 0.1922 1.1184 0.3035 0.060 Uiso 1 1 calc R . .
O1 O 0.5315(7) 0.5166(6) 0.6080(7) 0.070(3) Uani 1 1 d . . .
O2 O 0.2819(8) 1.4507(6) 0.5810(8) 0.085(4) Uani 1 1 d . . .
S1 S 0.1542(3) 0.3540(3) 0.2491(3) 0.0870(15) Uani 1 1 d . . .
O3 O 0.0683(7) 0.3325(7) 0.2285(10) 0.132(6) Uani 1 1 d . . .
O4 O 0.1834(10) 0.4138(7) 0.3019(9) 0.144(6) Uani 1 1 d . . .
O5 O 0.2121(7) 0.2950(6) 0.2676(7) 0.093(4) Uani 1 1 d . . .
C47 C 0.1456(12) 0.3884(9) 0.1533(12) 0.064(5) Uani 1 1 d . . .
F1 F 0.0915(9) 0.4408(6) 0.1226(8) 0.153(5) Uani 1 1 d . . .
F2 F 0.2232(9) 0.4152(7) 0.1625(9) 0.152(5) Uani 1 1 d . . .
F3 F 0.1278(10) 0.3429(7) 0.0953(9) 0.152(5) Uani 1 1 d . . .
S2 S 0.8133(4) 0.2552(5) 0.3762(5) 0.123(3) Uani 1 1 d . . .
O6 O 0.8592(11) 0.2037(9) 0.3487(11) 0.165(7) Uani 1 1 d . . .
O7 O 0.7391(11) 0.2687(14) 0.3011(13) 0.246(11) Uani 1 1 d . . .
O8 O 0.812(2) 0.2421(15) 0.4431(14) 0.333(19) Uani 1 1 d . . .
C48 C 0.868(3) 0.3351(15) 0.3813(17) 0.164(17) Uani 1 1 d . . .
F4 F 0.9361(10) 0.3406(10) 0.4509(12) 0.203(8) Uani 1 1 d . . .
F5 F 0.8298(16) 0.3799(14) 0.4078(16) 0.39(2) Uani 1 1 d . . .
F6 F 0.8790(19) 0.3546(12) 0.3258(11) 0.327(19) Uani 1 1 d . . .
C49 C 0.5216(12) 0.3154(13) 0.5964(13) 0.153(10) Uani 1 1 d . . .
H49A H 0.4896 0.2906 0.6224 0.230 Uiso 1 1 calc R . .
H49B H 0.5199 0.2883 0.5488 0.230 Uiso 1 1 calc R . .
H49C H 0.4966 0.3619 0.5777 0.230 Uiso 1 1 calc R . .
O9 O 0.6066(8) 0.3233(7) 0.6544(10) 0.108(4) Uani 1 1 d . . .
H9A H 0.6249 0.2847 0.6776 0.162 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'
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 N4 90.9(5) . 3_676 ?
C1 Ir1 N1 78.1(5) . . ?
N4 Ir1 N1 87.0(4) 3_676 . ?
C1 Ir1 C25 97.1(6) . . ?
N4 Ir1 C25 164.4(5) 3_676 . ?
N1 Ir1 C25 107.8(5) . . ?
C1 Ir1 C26 96.6(5) . . ?
N4 Ir1 C26 127.1(6) 3_676 . ?
N1 Ir1 C26 145.8(5) . . ?
C25 Ir1 C26 38.8(5) . . ?
C1 Ir1 C27 127.1(6) . . ?
N4 Ir1 C27 100.7(5) 3_676 . ?
N1 Ir1 C27 153.0(5) . . ?
C25 Ir1 C27 63.8(6) . . ?
C26 Ir1 C27 37.1(5) . . ?
C1 Ir1 C24 129.5(5) . . ?
N4 Ir1 C24 139.1(5) 3_676 . ?
N1 Ir1 C24 94.9(5) . . ?
C25 Ir1 C24 37.2(5) . . ?
C26 Ir1 C24 62.3(6) . . ?
C27 Ir1 C24 62.4(5) . . ?
C1 Ir1 C23 158.8(5) . . ?
N4 Ir1 C23 105.5(4) 3_676 . ?
N1 Ir1 C23 115.4(5) . . ?
C25 Ir1 C23 64.0(5) . . ?
C26 Ir1 C23 62.9(5) . . ?
C27 Ir1 C23 37.6(5) . . ?
C24 Ir1 C23 37.9(5) . . ?
C4 Ir2 N2 77.9(5) . . ?
C4 Ir2 N3 88.5(5) . . ?
N2 Ir2 N3 87.0(4) . . ?
C4 Ir2 C36 102.7(5) . . ?
N2 Ir2 C36 102.5(5) . . ?
N3 Ir2 C36 166.5(4) . . ?
C4 Ir2 C37 92.5(5) . . ?
N2 Ir2 C37 135.7(6) . . ?
N3 Ir2 C37 136.4(5) . . ?
C36 Ir2 C37 37.2(5) . . ?
C4 Ir2 C33 118.9(7) . . ?
N2 Ir2 C33 158.9(5) . . ?
N3 Ir2 C33 105.1(5) . . ?
C36 Ir2 C33 63.0(6) . . ?
C37 Ir2 C33 38.8(6) . . ?
C4 Ir2 C35 139.6(6) . . ?
N2 Ir2 C35 97.1(5) . . ?
N3 Ir2 C35 131.6(5) . . ?
C36 Ir2 C35 38.5(5) . . ?
C37 Ir2 C35 63.1(6) . . ?
C33 Ir2 C35 61.9(6) . . ?
C4 Ir2 C34 154.5(6) . . ?
N2 Ir2 C34 123.4(6) . . ?
N3 Ir2 C34 105.2(5) . . ?
C36 Ir2 C34 61.6(5) . . ?
C37 Ir2 C34 62.7(6) . . ?
C33 Ir2 C34 37.2(5) . . ?
C35 Ir2 C34 35.2(5) . . ?
C7 N1 C8 120.2(11) . . ?
C7 N1 Ir1 114.5(9) . . ?
C8 N1 Ir1 125.2(8) . . ?
C15 N2 C16 117.8(12) . . ?
C15 N2 Ir2 115.3(9) . . ?
C16 N2 Ir2 126.7(9) . . ?
C46 N3 C43 113.5(12) . . ?
C46 N3 Ir2 123.3(8) . . ?
C43 N3 Ir2 123.1(9) . . ?
C45 N4 C44 113.4(12) . . ?
C45 N4 Ir1 126.3(9) . 3_676 ?
C44 N4 Ir1 120.1(9) . 3_676 ?
C2 C1 C6 114.4(11) . . ?
C2 C1 Ir1 130.5(10) . . ?
C6 C1 Ir1 115.0(9) . . ?
C1 C2 C3 123.5(12) . . ?
C4 C3 C2 121.6(12) . . ?
C4 C3 C15 114.1(12) . . ?
C2 C3 C15 124.2(12) . . ?
C3 C4 C5 116.4(12) . . ?
C3 C4 Ir2 115.0(10) . . ?
C5 C4 Ir2 128.5(10) . . ?
C6 C5 C4 120.3(12) . . ?
C5 C6 C1 123.7(12) . . ?
C5 C6 C7 122.6(12) . . ?
C1 C6 C7 113.6(11) . . ?
N1 C7 C6 118.1(12) . . ?
C9 C8 C13 118.2(14) . . ?
C9 C8 N1 121.9(13) . . ?
C13 C8 N1 119.9(13) . . ?
C8 C9 C10 120.3(14) . . ?
C11 C10 C9 119.4(15) . . ?
C10 C11 O1 115.2(16) . . ?
C10 C11 C12 120.2(15) . . ?
O1 C11 C12 124.5(15) . . ?
C13 C12 C11 120.0(14) . . ?
C12 C13 C8 121.7(14) . . ?
N2 C15 C3 117.4(12) . . ?
C17 C16 C21 118.0(14) . . ?
C17 C16 N2 121.0(14) . . ?
C21 C16 N2 120.8(14) . . ?
C16 C17 C18 121.1(14) . . ?
C19 C18 C17 119.6(14) . . ?
C18 C19 C20 120.0(15) . . ?
C18 C19 O2 121.8(17) . . ?
C20 C19 O2 118.1(17) . . ?
C19 C20 C21 119.8(15) . . ?
C20 C21 C16 121.3(15) . . ?
C27 C23 C24 104.6(12) . . ?
C27 C23 C28 128.2(14) . . ?
C24 C23 C28 126.6(14) . . ?
C27 C23 Ir1 68.5(7) . . ?
C24 C23 Ir1 70.1(7) . . ?
C28 C23 Ir1 132.2(10) . . ?
C25 C24 C23 109.0(14) . . ?
C25 C24 C29 128.9(15) . . ?
C23 C24 C29 122.1(14) . . ?
C25 C24 Ir1 67.0(8) . . ?
C23 C24 Ir1 71.9(7) . . ?
C29 C24 Ir1 125.0(10) . . ?
C24 C25 C26 107.9(14) . . ?
C24 C25 C30 125.1(16) . . ?
C26 C25 C30 125.7(14) . . ?
C24 C25 Ir1 75.8(8) . . ?
C26 C25 Ir1 72.4(8) . . ?
C30 C25 Ir1 127.9(10) . . ?
C27 C26 C25 108.3(14) . . ?
C27 C26 C31 125.4(16) . . ?
C25 C26 C31 125.9(14) . . ?
C27 C26 Ir1 72.3(8) . . ?
C25 C26 Ir1 68.9(8) . . ?
C31 C26 Ir1 130.6(10) . . ?
C26 C27 C23 109.9(13) . . ?
C26 C27 C32 125.4(15) . . ?
C23 C27 C32 123.7(13) . . ?
C26 C27 Ir1 70.6(8) . . ?
C23 C27 Ir1 73.8(7) . . ?
C32 C27 Ir1 131.1(10) . . ?
C34 C33 C37 107.1(15) . . ?
C34 C33 C38 127.1(18) . . ?
C37 C33 C38 125.2(18) . . ?
C34 C33 Ir2 74.9(8) . . ?
C37 C33 Ir2 69.6(8) . . ?
C38 C33 Ir2 127.2(11) . . ?
C35 C34 C33 108.5(15) . . ?
C35 C34 C39 125.2(18) . . ?
C33 C34 C39 126.3(17) . . ?
C35 C34 Ir2 69.7(8) . . ?
C33 C34 Ir2 67.8(8) . . ?
C39 C34 Ir2 128.8(10) . . ?
C34 C35 C36 107.2(15) . . ?
C34 C35 C40 125.8(17) . . ?
C36 C35 C40 126.9(16) . . ?
C34 C35 Ir2 75.1(8) . . ?
C36 C35 Ir2 65.7(8) . . ?
C40 C35 Ir2 128.0(10) . . ?
C37 C36 C35 111.0(14) . . ?
C37 C36 C41 124.7(15) . . ?
C35 C36 C41 123.2(15) . . ?
C37 C36 Ir2 74.6(9) . . ?
C35 C36 Ir2 75.7(8) . . ?
C41 C36 Ir2 126.1(9) . . ?
C36 C37 C33 105.8(14) . . ?
C36 C37 C42 127.9(16) . . ?
C33 C37 C42 126.1(17) . . ?
C36 C37 Ir2 68.3(9) . . ?
C33 C37 Ir2 71.5(8) . . ?
C42 C37 Ir2 128.8(10) . . ?
N3 C43 C44 123.6(13) . . ?
N4 C44 C43 122.3(12) . . ?
N4 C45 C46 125.8(12) . . ?
N3 C46 C45 121.3(12) . . ?
C11 O1 C14 118.7(14) . . ?
C19 O2 C22 119.9(15) . . ?
O4 S1 O3 116.1(10) . . ?
O4 S1 O5 116.4(9) . . ?
O3 S1 O5 112.8(8) . . ?
O4 S1 C47 101.6(10) . . ?
O3 S1 C47 101.3(10) . . ?
O5 S1 C47 106.1(8) . . ?
F3 C47 F1 106.6(16) . . ?
F3 C47 F2 104.0(18) . . ?
F1 C47 F2 105.1(15) . . ?
F3 C47 S1 114.7(13) . . ?
F1 C47 S1 115.9(15) . . ?
F2 C47 S1 109.5(13) . . ?
O8 S2 O7 124(2) . . ?
O8 S2 O6 114.8(19) . . ?
O7 S2 O6 102.3(12) . . ?
O8 S2 C48 110.4(17) . . ?
O7 S2 C48 98.5(15) . . ?
O6 S2 C48 103.5(14) . . ?
F6 C48 F5 114(3) . . ?
F6 C48 F4 112(5) . . ?
F5 C48 F4 90.1(19) . . ?
F6 C48 S2 121(2) . . ?
F5 C48 S2 104(4) . . ?
F4 C48 S2 112(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 C1 2.027(12) . ?
Ir1 N4 2.069(10) 3_676 ?
Ir1 N1 2.077(10) . ?
Ir1 C25 2.106(14) . ?
Ir1 C26 2.152(14) . ?
Ir1 C27 2.173(14) . ?
Ir1 C24 2.218(13) . ?
Ir1 C23 2.242(13) . ?
Ir2 C4 2.021(13) . ?
Ir2 N2 2.068(11) . ?
Ir2 N3 2.082(10) . ?
Ir2 C36 2.085(13) . ?
Ir2 C37 2.163(15) . ?
Ir2 C33 2.189(14) . ?
Ir2 C35 2.216(14) . ?
Ir2 C34 2.283(13) . ?
N1 C7 1.301(14) . ?
N1 C8 1.401(15) . ?
N2 C15 1.292(14) . ?
N2 C16 1.398(16) . ?
N3 C46 1.330(15) . ?
N3 C43 1.339(14) . ?
N4 C45 1.303(14) . ?
N4 C44 1.323(15) . ?
N4 Ir1 2.069(10) 3_676 ?
C1 C2 1.380(16) . ?
C1 C6 1.394(16) . ?
C2 C3 1.388(15) . ?
C3 C4 1.387(16) . ?
C3 C15 1.407(16) . ?
C4 C5 1.404(16) . ?
C5 C6 1.394(16) . ?
C6 C7 1.411(16) . ?
C8 C9 1.373(17) . ?
C8 C13 1.380(17) . ?
C9 C10 1.391(18) . ?
C10 C11 1.342(19) . ?
C11 O1 1.352(16) . ?
C11 C12 1.390(19) . ?
C12 C13 1.323(17) . ?
C14 O1 1.356(18) . ?
C16 C17 1.337(18) . ?
C16 C21 1.387(18) . ?
C17 C18 1.401(18) . ?
C18 C19 1.351(19) . ?
C19 C20 1.36(2) . ?
C19 O2 1.376(16) . ?
C20 C21 1.366(18) . ?
C22 O2 1.446(19) . ?
C23 C27 1.426(19) . ?
C23 C24 1.449(18) . ?
C23 C28 1.475(17) . ?
C24 C25 1.384(17) . ?
C24 C29 1.515(19) . ?
C25 C26 1.413(19) . ?
C25 C30 1.459(17) . ?
C26 C27 1.377(17) . ?
C26 C31 1.508(19) . ?
C27 C32 1.484(17) . ?
C33 C34 1.43(2) . ?
C33 C37 1.45(2) . ?
C33 C38 1.480(19) . ?
C34 C35 1.361(19) . ?
C34 C39 1.555(19) . ?
C35 C36 1.424(19) . ?
C35 C40 1.487(19) . ?
C36 C37 1.355(19) . ?
C36 C41 1.516(18) . ?
C37 C42 1.491(18) . ?
C43 C44 1.345(17) . ?
C45 C46 1.336(16) . ?
S1 O4 1.398(12) . ?
S1 O3 1.411(11) . ?
S1 O5 1.420(10) . ?
S1 C47 1.735(18) . ?
C47 F3 1.254(18) . ?
C47 F1 1.296(16) . ?
C47 F2 1.358(19) . ?
S2 O8 1.198(19) . ?
S2 O7 1.412(18) . ?
S2 O6 1.439(15) . ?
S2 C48 1.74(4) . ?
C48 F6 1.12(4) . ?
C48 F5 1.26(3) . ?
C48 F4 1.29(3) . ?
C49 O9 1.385(18) . ?
