#------------------------------------------------------------------------------
#$Date: 2017-11-08 05:55:47 +0200 (Wed, 08 Nov 2017) $
#$Revision: 202935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/08/7120856.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_7120856
loop_
_publ_author_name
'Liu, Naifang'
'Huang, Shengli'
'Liu, Xiaogang'
'Luo, He-Kuan'
'Hor, T. S. Andy'
_publ_section_title
;
 Self-assembled [2]Catenane in Trapezodial Metallacycles with
 [Cp*Ir]-Corner
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC08009C
_journal_year                    2017
_chemical_formula_sum            'C74 H64 F12 Ir2 N8 O17 S4'
_chemical_formula_weight         2077.97
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-17 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   27.7386(6)
_cell_length_b                   27.7386(6)
_cell_length_c                   54.2411(13)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      2.46
_cell_volume                     36143.3(14)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            73472
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.279
_diffrn_reflns_theta_min         2.011
_exptl_absorpt_coefficient_mu    8.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       plate
_exptl_crystal_F_000             18468
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.5512
_refine_diff_density_max         4.954
_refine_diff_density_min         -2.738
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         14517
_refine_ls_number_restraints     431
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1074P)²+969.8610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12454
_reflns_number_total             14517
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc08009c2.cif
_cod_data_source_block           h654_a_sq
_cod_original_cell_volume        36143.3(18)
_cod_database_code               7120856
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.235
_shelx_estimated_absorpt_t_max   0.321
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.90792(2) 0.48113(2) 0.39935(2) 0.04006(12) Uani 1 1 d . . . . .
Ir2 Ir 0.94455(2) 0.78106(2) 0.58667(2) 0.04794(13) Uani 1 1 d . . . . .
N1 N 0.8635(3) 0.5141(3) 0.41720(11) 0.0386(13) Uani 1 1 d . . . . .
N2 N 0.9677(3) 0.5403(3) 0.42350(11) 0.0385(13) Uani 1 1 d . . . . .
N3 N 0.9893(2) 0.6658(2) 0.48946(10) 0.0344(12) Uani 1 1 d . . . . .
N4 N 0.9944(3) 0.7640(3) 0.56339(13) 0.0483(16) Uani 1 1 d . . . . .
N5 N 0.8893(3) 0.7365(3) 0.55719(13) 0.0433(14) Uani 1 1 d . . . . .
N6 N 0.8772(2) 0.6364(2) 0.48299(11) 0.0350(12) Uani 1 1 d . . . . .
N7 N 0.8839(3) 0.4253(3) 0.42937(12) 0.0439(14) Uani 1 1 d . . . . .
N8 N 0.9206(3) 0.7035(3) 0.60345(13) 0.0483(16) Uani 1 1 d . . . . .
O1 O 0.7749(2) 0.2736(2) 0.48773(11) 0.0518(13) Uani 1 1 d . . . . .
O2 O 0.8615(2) 0.2949(2) 0.49902(11) 0.0490(13) Uani 1 1 d . . . . .
O3 O 0.8278(3) 0.5262(3) 0.65079(13) 0.0653(17) Uani 1 1 d . . . . .
O4 O 0.9154(3) 0.5437(3) 0.64847(15) 0.075(2) Uani 1 1 d . . . . .
O5 O 0.9651(12) 0.3500(8) 0.6033(5) 0.074(7) Uani 0.56(4) 1 d . U P A 1
O6 O 0.9648(13) 0.2657(10) 0.5948(4) 0.102(7) Uani 0.56(4) 1 d . U P A 1
O7 O 0.8797(7) 0.2664(8) 0.6002(4) 0.099(9) Uani 0.56(4) 1 d . U P A 1
O5' O 0.9880(16) 0.3439(16) 0.6036(8) 0.15(2) Uani 0.44(4) 1 d D U P A 2
O6' O 0.9231(18) 0.2458(8) 0.5946(4) 0.100(12) Uani 0.44(4) 1 d D U P A 2
O7' O 0.8922(19) 0.305(3) 0.6105(6) 0.21(2) Uani 0.44(4) 1 d D U P A 2
S1 S 0.93653(11) 0.29316(10) 0.60687(5) 0.0649(6) Uani 1 1 d D . . . .
F1 F 0.9033(5) 0.2292(3) 0.64592(18) 0.139(4) Uani 1 1 d . U . . .
F2 F 0.9887(5) 0.2890(7) 0.6449(2) 0.186(6) Uani 1 1 d . U . . .
F3 F 0.9344(7) 0.3137(5) 0.65320(18) 0.171(6) Uani 1 1 d . U . . .
F4 F 0.3899(3) 0.9032(3) 0.41033(14) 0.098(2) Uani 1 1 d . . . . .
F5 F 0.3838(5) 0.8525(4) 0.44093(15) 0.123(3) Uani 1 1 d . . . . .
F6 F 0.3130(4) 0.8369(4) 0.42057(18) 0.123(3) Uani 1 1 d . . . . .
C1 C 0.8101(3) 0.4980(3) 0.41376(14) 0.0440(17) Uani 1 1 d . . . . .
H1 H 0.7893 0.4695 0.4021 0.053 Uiso 1 1 calc R U . . .
C2 C 0.7840(3) 0.5215(4) 0.42671(14) 0.0455(17) Uani 1 1 d . . . . .
H2 H 0.7460 0.5098 0.4236 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8133(3) 0.5620(3) 0.44414(14) 0.0416(16) Uani 1 1 d . . . . .
H3 H 0.7959 0.5789 0.4529 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8687(3) 0.5778(3) 0.44872(12) 0.0340(14) Uani 1 1 d . . . . .
C5 C 0.8924(3) 0.5532(3) 0.43475(12) 0.0332(14) Uani 1 1 d . . . . .
C6 C 0.9500(3) 0.5681(3) 0.43791(12) 0.0329(14) Uani 1 1 d . . . . .
C7 C 0.9833(3) 0.6074(3) 0.45539(12) 0.0332(14) Uani 1 1 d . . . . .
C8 C 1.0384(3) 0.6195(3) 0.45767(13) 0.0381(15) Uani 1 1 d . . . . .
H8 H 1.0628 0.6464 0.4692 0.046 Uiso 1 1 calc R U . . .
C9 C 1.0566(3) 0.5916(3) 0.44278(14) 0.0426(17) Uani 1 1 d . . . . .
H9 H 1.0939 0.5990 0.4440 0.051 Uiso 1 1 calc R U . . .
C10 C 1.0201(3) 0.5525(3) 0.42587(14) 0.0435(17) Uani 1 1 d . . . . .
H10 H 1.0334 0.5339 0.4156 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9583(3) 0.6311(3) 0.47128(12) 0.0327(14) Uani 1 1 d . . . . .
C12 C 0.9019(3) 0.6171(3) 0.46798(12) 0.0305(13) Uani 1 1 d . . . . .
C13 C 0.9076(3) 0.6693(3) 0.50150(13) 0.0342(14) Uani 1 1 d . . . . .
C14 C 0.9643(3) 0.6844(3) 0.50444(13) 0.0354(14) Uani 1 1 d . . . . .
C15 C 1.0471(3) 0.7779(4) 0.56729(18) 0.060(3) Uani 1 1 d . . . . .
H15 H 1.0653 0.7980 0.5818 0.072 Uiso 1 1 calc R U . . .
C16 C 1.0769(4) 0.7637(5) 0.55065(18) 0.062(2) Uani 1 1 d . . . . .
H16 H 1.1148 0.7752 0.5538 0.074 Uiso 1 1 calc R U . . .
C17 C 1.0514(3) 0.7335(4) 0.53001(16) 0.0496(19) Uani 1 1 d . . . . .
H17 H 1.0710 0.7231 0.5189 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9961(3) 0.7182(3) 0.52558(14) 0.0386(15) Uani 1 1 d . . . . .
C19 C 0.9687(3) 0.7342(3) 0.54252(14) 0.0399(16) Uani 1 1 d . . . . .
C20 C 0.9119(3) 0.7193(3) 0.53916(15) 0.0401(16) Uani 1 1 d . . . . .
C21 C 0.8811(3) 0.6885(3) 0.51903(14) 0.0397(15) Uani 1 1 d . . . . .
C22 C 0.8258(3) 0.6751(3) 0.51732(17) 0.0474(19) Uani 1 1 d . . . . .
H22 H 0.8036 0.6542 0.5037 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8038(4) 0.6927(4) 0.53556(19) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.7661 0.6840 0.5345 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8363(3) 0.7230(4) 0.55547(17) 0.051(2) Uani 1 1 d . . . . .
H24 H 0.8203 0.7344 0.5681 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8304(3) 0.3937(3) 0.43454(16) 0.0472(18) Uani 1 1 d . . . . .
H25 H 0.8040 0.3987 0.4254 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8114(3) 0.3533(4) 0.45284(16) 0.0499(19) Uani 1 1 d . . . . .
H26 H 0.7726 0.3314 0.4561 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8487(3) 0.3451(3) 0.46612(15) 0.0440(17) Uani 1 1 d . . . . .
C28 C 0.9047(3) 0.3776(4) 0.46066(16) 0.0488(19) Uani 1 1 d . . . . .
H28 H 0.9317 0.3730 0.4695 0.059 Uiso 1 1 calc R U . . .
C29 C 0.9206(3) 0.4170(4) 0.44217(17) 0.0504(19) Uani 1 1 d . . . . .
H29 H 0.9591 0.4390 0.4383 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8302(3) 0.3019(3) 0.48631(15) 0.0447(17) Uani 1 1 d . . . . .
C31 C 0.7517(4) 0.2356(4) 0.50876(17) 0.056(2) Uani 1 1 d . . . . .
H31A H 0.7706 0.2135 0.5104 0.068 Uiso 1 1 calc R U . . .
H31B H 0.7115 0.2095 0.5061 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7599(3) 0.2690(3) 0.53190(16) 0.0494(19) Uani 1 1 d . . . . .
C33 C 0.7835(4) 0.2607(4) 0.55265(17) 0.053(2) Uani 1 1 d . . . . .
H33 H 0.7943 0.2331 0.5525 0.064 Uiso 1 1 calc R U . . .
C34 C 0.7914(4) 0.2915(4) 0.57342(17) 0.0504(19) Uani 1 1 d . . . . .
H34 H 0.8076 0.2846 0.5875 0.060 Uiso 1 1 calc R U . . .
C35 C 0.7766(3) 0.3329(3) 0.57479(15) 0.0431(17) Uani 1 1 d . . . . .
C36 C 0.7538(4) 0.3418(4) 0.55325(17) 0.053(2) Uani 1 1 d . . . . .
H36 H 0.7440 0.3700 0.5531 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7457(4) 0.3103(4) 0.53249(18) 0.057(2) Uani 1 1 d . . . . .
H37 H 0.7299 0.3169 0.5182 0.069 Uiso 1 1 calc R U . . .
C38 C 0.7851(3) 0.3658(3) 0.59713(16) 0.0466(18) Uani 1 1 d . . . . .
C39 C 0.8256(4) 0.3747(4) 0.61471(16) 0.0510(19) Uani 1 1 d . . . . .
H39 H 0.8482 0.3582 0.6125 0.061 Uiso 1 1 calc R U . . .
C40 C 0.8331(4) 0.4072(4) 0.63525(16) 0.054(2) Uani 1 1 d . . . . .
H40 H 0.8608 0.4129 0.6470 0.065 Uiso 1 1 calc R U . . .
C41 C 0.8004(4) 0.4318(4) 0.63888(17) 0.056(2) Uani 1 1 d . . . . .
C42 C 0.7597(4) 0.4219(4) 0.62243(19) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.7360 0.4369 0.6252 0.075 Uiso 1 1 calc R U . . .
C43 C 0.7524(4) 0.3903(4) 0.60178(19) 0.057(2) Uani 1 1 d . . . . .
H43 H 0.7243 0.3850 0.5903 0.068 Uiso 1 1 calc R U . . .
C44 C 0.8102(5) 0.4701(4) 0.66033(19) 0.067(3) Uani 1 1 d . . . . .
H44A H 0.7756 0.4563 0.6701 0.081 Uiso 1 1 calc R U . . .
H44B H 0.8395 0.4713 0.6712 0.081 Uiso 1 1 calc R U . . .
C45 C 0.8806(5) 0.5557(4) 0.64455(18) 0.060(2) Uani 1 1 d . . . . .
C46 C 0.9606(4) 0.6958(4) 0.61391(18) 0.056(2) Uani 1 1 d . . . . .
H46 H 0.9985 0.7236 0.6120 0.067 Uiso 1 1 calc R U . . .
C47 C 0.9472(4) 0.6483(4) 0.62728(19) 0.063(2) Uani 1 1 d . . . . .
H47 H 0.9760 0.6436 0.6342 0.076 Uiso 1 1 calc R U . . .
C48 C 0.8933(4) 0.6085(4) 0.63053(18) 0.056(2) Uani 1 1 d . . . . .
C49 C 0.8519(4) 0.6159(4) 0.62003(17) 0.057(2) Uani 1 1 d . . . . .
H49 H 0.8138 0.5883 0.6219 0.068 Uiso 1 1 calc R U . . .
C50 C 0.8669(4) 0.6640(4) 0.60685(16) 0.052(2) Uani 1 1 d . . . . .
H50 H 0.8385 0.6694 0.6000 0.063 Uiso 1 1 calc R U . . .
C51 C 0.9161(4) 0.5085(4) 0.36146(14) 0.055(2) Uani 1 1 d . . . . .
C52 C 0.9609(4) 0.4978(4) 0.36675(14) 0.052(2) Uani 1 1 d . . . . .
C53 C 0.9368(4) 0.4407(4) 0.37400(16) 0.056(2) Uani 1 1 d . . . . .
C54 C 0.8768(4) 0.4147(4) 0.37171(16) 0.054(2) Uani 1 1 d . . . . .
C55 C 0.8642(4) 0.4563(4) 0.36356(15) 0.055(2) Uani 1 1 d . . . . .
C56 C 0.9243(5) 0.5621(5) 0.35190(17) 0.071(3) Uani 1 1 d . . . . .
H56A H 0.9565 0.5929 0.3601 0.107 Uiso 1 1 calc R U . . .
H56B H 0.8910 0.5648 0.3552 0.107 Uiso 1 1 calc R U . . .
H56C H 0.9310 0.5642 0.3341 0.107 Uiso 1 1 calc R U . . .
C57 C 1.0216(4) 0.5384(5) 0.36439(18) 0.068(3) Uani 1 1 d . . . . .
H57A H 1.0429 0.5232 0.3723 0.102 Uiso 1 1 calc R U . . .
H57B H 1.0302 0.5735 0.3724 0.102 Uiso 1 1 calc R U . . .
H57C H 1.0316 0.5453 0.3469 0.102 Uiso 1 1 calc R U . . .
C58 C 0.9658(5) 0.4096(5) 0.3795(2) 0.074(3) Uani 1 1 d . . . . .
H58A H 0.9698 0.3928 0.3643 0.111 Uiso 1 1 calc R U . . .
H58B H 0.9443 0.3803 0.3915 0.111 Uiso 1 1 calc R U . . .
H58C H 1.0028 0.4352 0.3862 0.111 Uiso 1 1 calc R U . . .
C59 C 0.8359(5) 0.3552(4) 0.3761(2) 0.074(3) Uani 1 1 d . . . . .
H59A H 0.8325 0.3336 0.3613 0.111 Uiso 1 1 calc R U . . .
H59B H 0.7996 0.3512 0.3801 0.111 Uiso 1 1 calc R U . . .
H59C H 0.8484 0.3415 0.3899 0.111 Uiso 1 1 calc R U . . .
C60 C 0.8081(4) 0.4466(5) 0.35711(18) 0.071(3) Uani 1 1 d . . . . .
H60A H 0.8002 0.4356 0.3398 0.107 Uiso 1 1 calc R U . . .
H60B H 0.8068 0.4809 0.3598 0.107 Uiso 1 1 calc R U . . .
H60C H 0.7802 0.4169 0.3675 0.107 Uiso 1 1 calc R U . . .
C61 C 0.9110(6) 0.8298(6) 0.6024(3) 0.050(3) Uani 0.746(15) 1 d D U P B 1
C62 C 0.9401(7) 0.8185(6) 0.6217(3) 0.064(4) Uani 0.746(15) 1 d D U P B 1
C63 C 0.9956(6) 0.8404(6) 0.6147(3) 0.063(4) Uani 0.746(15) 1 d D U P B 1
C64 C 1.0032(8) 0.8697(6) 0.5919(3) 0.072(5) Uani 0.746(15) 1 d D U P B 1
C65 C 0.9502(9) 0.8610(6) 0.5833(3) 0.071(5) Uani 0.746(15) 1 d . U P B 1
C66 C 0.8527(6) 0.8161(6) 0.6044(3) 0.075(5) Uani 0.746(15) 1 d . U P B 1
H66A H 0.8299 0.7777 0.6102 0.113 Uiso 0.746(15) 1 calc R U P B 1
H66B H 0.8394 0.8200 0.5882 0.113 Uiso 0.746(15) 1 calc R U P B 1
H66C H 0.8499 0.8415 0.6161 0.113 Uiso 0.746(15) 1 calc R U P B 1
C67 C 0.9179(10) 0.7872(9) 0.6444(3) 0.096(6) Uani 0.746(15) 1 d . U P B 1
H67A H 0.9310 0.7605 0.6463 0.143 Uiso 0.746(15) 1 calc R U P B 1
H67B H 0.8771 0.7672 0.6438 0.143 Uiso 0.746(15) 1 calc R U P B 1
H67C H 0.9307 0.8129 0.6585 0.143 Uiso 0.746(15) 1 calc R U P B 1
C68 C 1.0423(9) 0.8446(10) 0.6300(4) 0.116(9) Uani 0.746(15) 1 d . U P B 1
H68A H 1.0318 0.8080 0.6370 0.175 Uiso 0.746(15) 1 calc R U P B 1
H68B H 1.0503 0.8712 0.6435 0.175 Uiso 0.746(15) 1 calc R U P B 1
H68C H 1.0756 0.8574 0.6197 0.175 Uiso 0.746(15) 1 calc R U P B 1
C69 C 1.0578(9) 0.9030(7) 0.5776(6) 0.132(10) Uani 0.746(15) 1 d . U P B 1
H69A H 1.0842 0.9347 0.5876 0.198 Uiso 0.746(15) 1 calc R U P B 1
H69B H 1.0506 0.9165 0.5621 0.198 Uiso 0.746(15) 1 calc R U P B 1
H69C H 1.0735 0.8790 0.5740 0.198 Uiso 0.746(15) 1 calc R U P B 1
C70 C 0.9357(14) 0.8842(9) 0.5625(5) 0.132(9) Uani 0.746(15) 1 d . U P B 1
H70A H 0.8954 0.8631 0.5599 0.198 Uiso 0.746(15) 1 calc R U P B 1
H70B H 0.9546 0.8818 0.5476 0.198 Uiso 0.746(15) 1 calc R U P B 1
H70C H 0.9474 0.9232 0.5658 0.198 Uiso 0.746(15) 1 calc R U P B 1
C71 C 0.9372(7) 0.2795(5) 0.6385(2) 0.095(4) Uani 1 1 d . . . . .
C72 C 0.3607(4) 0.8789(4) 0.4305(2) 0.071(3) Uani 1 1 d D . . . .
S2 S 0.3464(2) 0.9205(2) 0.44845(10) 0.0571(15) Uani 0.651(16) 1 d D U P C 1
O8 O 0.3284(10) 0.8895(11) 0.4724(4) 0.110(7) Uani 0.651(16) 1 d D U P C 1
O9 O 0.4049(5) 0.9637(5) 0.4555(2) 0.099(6) Uani 0.651(16) 1 d D U P C 1
O10 O 0.3138(9) 0.9343(9) 0.4339(3) 0.133(8) Uani 0.651(16) 1 d D U P C 1
S2' S 0.3692(8) 0.9294(6) 0.4562(3) 0.106(5) Uani 0.349(16) 1 d D U P C 2
O8' O 0.3176(13) 0.8894(15) 0.4700(7) 0.116(13) Uani 0.349(16) 1 d D U P C 2
O9' O 0.4143(12) 0.9346(14) 0.4693(5) 0.198(19) Uani 0.349(16) 1 d D U P C 2
O10' O 0.3594(17) 0.9678(13) 0.4439(7) 0.153(15) Uani 0.349(16) 1 d D U P C 2
S3 S 0.2148(3) 0.3589(2) 0.61312(15) 0.0621(17) Uani 0.570(13) 1 d D U P D 1
O11 O 0.2430(16) 0.3429(13) 0.6310(8) 0.090(9) Uani 0.570(13) 1 d . U P D 1
O12 O 0.1689(7) 0.3165(8) 0.6001(4) 0.103(6) Uani 0.570(13) 1 d D U P D 1
O13 O 0.2505(5) 0.4022(6) 0.5965(3) 0.052(3) Uani 0.570(13) 1 d . U P D 1
C73 C 0.1826(10) 0.3890(8) 0.6307(3) 0.070(5) Uani 0.570(13) 1 d . U P D 1
F7 F 0.2186(7) 0.4364(7) 0.6410(3) 0.084(4) Uani 0.570(13) 1 d . U P D 1
F8 F 0.1481(6) 0.3989(7) 0.6165(2) 0.074(4) Uani 0.570(13) 1 d . U P D 1
F9 F 0.1462(7) 0.3544(5) 0.65022(19) 0.089(4) Uani 0.570(13) 1 d . U P D 1
S3' S 0.2121(5) 0.3728(5) 0.62161(16) 0.081(3) Uani 0.430(13) 1 d D U P D 2
O11' O 0.225(2) 0.3329(18) 0.6316(11) 0.096(13) Uani 0.430(13) 1 d D U P D 2
O12' O 0.2285(13) 0.4201(11) 0.6360(6) 0.107(10) Uani 0.430(13) 1 d D U P D 2
O13' O 0.223(2) 0.381(2) 0.5960(4) 0.155(14) Uani 0.430(13) 1 d D U P D 2
C73' C 0.1407(9) 0.3370(11) 0.6145(5) 0.151(14) Uani 0.430(13) 1 d D U P D 2
F7' F 0.1329(14) 0.3012(12) 0.5965(5) 0.140(9) Uani 0.430(13) 1 d D U P D 2
F8' F 0.1159(12) 0.3664(11) 0.6119(5) 0.128(10) Uani 0.430(13) 1 d D U P D 2
F9' F 0.1137(11) 0.3094(19) 0.6340(6) 0.20(2) Uani 0.430(13) 1 d D U P D 2
C61' C 1.0038(9) 0.8621(8) 0.6028(4) 0.045(10) Uani 0.254(15) 1 d G U P B 2
C62' C 0.9751(9) 0.8715(8) 0.5836(4) 0.070(15) Uani 0.254(15) 1 d G U P B 2
C63' C 0.9179(9) 0.8442(9) 0.5898(5) 0.043(9) Uani 0.254(15) 1 d G U P B 2
C64' C 0.9113(9) 0.8180(9) 0.6129(5) 0.043(9) Uani 0.254(15) 1 d G U P B 2
C65' C 0.9643(10) 0.8291(9) 0.6210(4) 0.065(14) Uani 0.254(15) 1 d G U P B 2
C66' C 1.0654(12) 0.8836(13) 0.6039(7) 0.084(15) Uani 0.254(15) 1 d G U P B 2
H66D H 1.0848 0.9229 0.6088 0.126 Uiso 0.254(15) 1 calc R U P B 2
H66E H 1.0786 0.8799 0.5876 0.126 Uiso 0.254(15) 1 calc R U P B 2
H66F H 1.0730 0.8620 0.6160 0.126 Uiso 0.254(15) 1 calc R U P B 2
C67' C 1.0009(15) 0.9047(13) 0.5605(6) 0.12(2) Uani 0.254(15) 1 d G U P B 2
H67D H 0.9735 0.8903 0.5471 0.173 Uiso 0.254(15) 1 calc R U P B 2
H67E H 1.0332 0.9013 0.5559 0.173 Uiso 0.254(15) 1 calc R U P B 2
H67F H 1.0127 0.9439 0.5635 0.173 Uiso 0.254(15) 1 calc R U P B 2
C68' C 0.8722(14) 0.8432(14) 0.5745(7) 0.11(2) Uani 0.254(15) 1 d G U P B 2
H68D H 0.8518 0.8074 0.5659 0.168 Uiso 0.254(15) 1 calc R U P B 2
H68E H 0.8884 0.8734 0.5623 0.168 Uiso 0.254(15) 1 calc R U P B 2
H68F H 0.8466 0.8483 0.5852 0.168 Uiso 0.254(15) 1 calc R U P B 2
C69' C 0.8572(13) 0.7842(14) 0.6265(7) 0.15(3) Uani 0.254(15) 1 d G U P B 2
H69D H 0.8310 0.7965 0.6216 0.219 Uiso 0.254(15) 1 calc R U P B 2
H69E H 0.8640 0.7895 0.6443 0.219 Uiso 0.254(15) 1 calc R U P B 2
H69F H 0.8415 0.7447 0.6224 0.219 Uiso 0.254(15) 1 calc R U P B 2
C70' C 0.9767(17) 0.8092(14) 0.6447(6) 0.11(2) Uani 0.254(15) 1 d G U P B 2
H70D H 1.0089 0.8041 0.6423 0.170 Uiso 0.254(15) 1 calc R U P B 2
H70E H 0.9443 0.7737 0.6495 0.170 Uiso 0.254(15) 1 calc R U P B 2
H70F H 0.9849 0.8368 0.6577 0.170 Uiso 0.254(15) 1 calc R U P B 2
S4 S 0.3333 0.6667 0.59047(16) 0.0431(13) Uani 0.721(10) 3 d S T P E 1
O14 O 0.2839(3) 0.6691(4) 0.59644(17) 0.059(3) Uani 0.721(10) 1 d . . P E 1
C74 C 0.3333 0.6667 0.5567(4) 0.046(5) Uani 0.721(10) 3 d S T P E 1
F10 F 0.2890(3) 0.6205(3) 0.54758(14) 0.0537(19) Uani 0.721(10) 1 d . . P E 1
S4' S 0.3333 0.6667 0.6046(4) 0.044(3) Uani 0.279(10) 3 d S T P E 2
O14' O 0.2804(8) 0.6220(10) 0.5986(4) 0.059(7) Uani 0.279(10) 1 d . . P E 2
C74' C 0.3333 0.6667 0.6385(9) 0.049(12) Uani 0.279(10) 3 d S T P E 2
F10' F 0.2939(9) 0.6758(9) 0.6472(4) 0.067(6) Uani 0.279(10) 1 d . . P E 2
S5 S 0.0000 0.0000 0.37829(12) 0.127(3) Uani 1 3 d S T P . .
O15 O 0.0593(6) 0.0492(5) 0.3809(4) 0.201(9) Uani 1 1 d . U . . .
C75 C 0.0000 0.0000 0.3396(11) 0.18(2) Uani 1 3 d DS TU P . .
F11 F 0.0093(7) 0.0540(6) 0.3427(3) 0.240(9) Uani 1 1 d D U . . .
O16 O 0.3908(6) 0.8765(7) 0.5136(2) 0.157(6) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N1 Ir1 N2 77.3(2) . .
N1 Ir1 N7 85.7(2) . .
N2 Ir1 N7 85.9(2) . .
N1 Ir1 C51 105.4(3) . .
N2 Ir1 C51 114.5(3) . .
N7 Ir1 C51 158.3(3) . .
N1 Ir1 C53 165.2(3) . .
N2 Ir1 C53 116.6(3) . .
N7 Ir1 C53 100.0(3) . .
C51 Ir1 C53 65.0(4) . .
N1 Ir1 C54 127.6(3) . .
N2 Ir1 C54 155.0(3) . .
N7 Ir1 C54 93.7(3) . .
C51 Ir1 C54 64.7(4) . .
C53 Ir1 C54 38.9(3) . .
N1 Ir1 C52 139.1(3) . .
N2 Ir1 C52 98.8(3) . .
N7 Ir1 C52 135.1(3) . .
C51 Ir1 C52 38.7(4) . .
C53 Ir1 C52 38.3(4) . .
C54 Ir1 C52 64.3(3) . .
N1 Ir1 C55 101.0(3) . .
N2 Ir1 C55 152.3(3) . .
N7 Ir1 C55 121.7(3) . .
C51 Ir1 C55 38.7(3) . .
C53 Ir1 C55 64.4(4) . .
C54 Ir1 C55 38.0(4) . .
C52 Ir1 C55 64.1(3) . .
N4 Ir2 N8 86.3(3) . .
N4 Ir2 N5 77.3(2) . .
N8 Ir2 N5 87.9(3) . .
N4 Ir2 C65 117.8(5) . .
N8 Ir2 C65 155.5(5) . .
N5 Ir2 C65 101.2(6) . .
N4 Ir2 C61 156.7(5) . .
N8 Ir2 C61 116.9(5) . .
N5 Ir2 C61 104.4(4) . .
C65 Ir2 C61 38.9(6) . .
N4 Ir2 C63 109.9(4) . .
N8 Ir2 C63 103.0(5) . .
N5 Ir2 C63 167.1(4) . .
C65 Ir2 C63 66.0(7) . .
C61 Ir2 C63 64.6(5) . .
N4 Ir2 C64 97.4(5) . .
N8 Ir2 C64 140.2(6) . .
N5 Ir2 C64 131.7(6) . .
C65 Ir2 C64 38.9(8) . .
C61 Ir2 C64 63.7(6) . .
C63 Ir2 C64 38.6(5) . .
N4 Ir2 C65' 131.0(7) . .
N8 Ir2 C65' 96.2(6) . .
N5 Ir2 C65' 151.5(7) . .
N4 Ir2 C62 145.9(5) . .
N8 Ir2 C62 92.6(4) . .
N5 Ir2 C62 136.8(5) . .
C65 Ir2 C62 65.1(6) . .
C61 Ir2 C62 38.8(4) . .
C63 Ir2 C62 37.3(4) . .
C64 Ir2 C62 62.8(6) . .
N4 Ir2 C61' 103.4(6) . .
N8 Ir2 C61' 124.3(7) . .
N5 Ir2 C61' 147.8(7) . .
C65' Ir2 C61' 37.6(4) . .
N4 Ir2 C64' 166.0(6) . .
N8 Ir2 C64' 101.7(7) . .
N5 Ir2 C64' 114.0(6) . .
C65' Ir2 C64' 37.5(4) . .
C61' Ir2 C64' 62.6(6) . .
N4 Ir2 C62' 106.8(6) . .
N8 Ir2 C62' 158.8(6) . .
N5 Ir2 C62' 110.9(6) . .
C65' Ir2 C62' 62.6(6) . .
C61' Ir2 C62' 37.4(4) . .
C64' Ir2 C62' 62.3(6) . .
C1 N1 C5 118.7(6) . .
C1 N1 Ir1 125.9(5) . .
C5 N1 Ir1 115.3(5) . .
C10 N2 C6 117.7(7) . .
C10 N2 Ir1 126.6(5) . .
C6 N2 Ir1 115.7(5) . .
C14 N3 C11 117.1(6) . .
C15 N4 C19 118.0(7) . .
C15 N4 Ir2 126.4(5) . .
C19 N4 Ir2 115.6(5) . .
C24 N5 C20 119.2(7) . .
C24 N5 Ir2 126.1(5) . .
C20 N5 Ir2 114.7(5) . .
C13 N6 C12 117.2(6) . .
C25 N7 C29 118.1(7) . .
C25 N7 Ir1 119.3(6) . .
C29 N7 Ir1 122.3(5) . .
C50 N8 C46 118.3(8) . .
C50 N8 Ir2 122.9(6) . .
C46 N8 Ir2 118.4(6) . .
C30 O1 C31 115.5(7) . .
C45 O3 C44 115.1(8) . .
O5 S1 O7 114.6(12) . .
O6' S1 O5' 123(3) . .
O6' S1 O7' 116(2) . .
O5' S1 O7' 110(3) . .
O5 S1 O6 112.0(14) . .
O7 S1 O6 110.7(13) . .
O6' S1 C71 107.4(11) . .
O5 S1 C71 108.8(12) . .
O7 S1 C71 105.5(10) . .
O5' S1 C71 102.7(17) . .
O7' S1 C71 90.9(17) . .
O6 S1 C71 104.7(10) . .
N1 C1 C2 121.9(7) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119.8(7) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.1(7) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 117.9(6) . .
C5 C4 C12 118.8(6) . .
C3 C4 C12 123.3(7) . .
N1 C5 C4 122.6(6) . .
N1 C5 C6 116.0(6) . .
C4 C5 C6 121.4(6) . .
N2 C6 C7 123.5(6) . .
N2 C6 C5 115.6(6) . .
C7 C6 C5 120.8(6) . .
C6 C7 C8 117.9(6) . .
C6 C7 C11 118.6(6) . .
C8 C7 C11 123.4(6) . .
C9 C8 C7 118.5(7) . .
C9 C8 H8 120.8 . .
C7 C8 H8 120.8 . .
C8 C9 C10 119.8(7) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C9 122.7(7) . .
N2 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
N3 C11 C12 120.6(6) . .
N3 C11 C7 118.7(6) . .
C12 C11 C7 120.6(6) . .
N6 C12 C11 121.9(6) . .
N6 C12 C4 118.4(6) . .
C11 C12 C4 119.5(6) . .
N6 C13 C14 120.8(7) . .
N6 C13 C21 118.7(6) . .
C14 C13 C21 120.4(6) . .
N3 C14 C13 122.3(7) . .
N3 C14 C18 117.7(6) . .
C13 C14 C18 119.9(6) . .
N4 C15 C16 122.1(8) . .
N4 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C17 C16 C15 120.1(8) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 118.8(8) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C17 C18 C19 118.7(7) . .
C17 C18 C14 123.2(7) . .
C19 C18 C14 118.1(6) . .
N4 C19 C18 122.3(7) . .
N4 C19 C20 116.4(7) . .
C18 C19 C20 121.4(7) . .
N5 C20 C21 122.0(7) . .
N5 C20 C19 116.1(7) . .
C21 C20 C19 121.9(7) . .
C20 C21 C22 118.3(7) . .
C20 C21 C13 118.2(7) . .
C22 C21 C13 123.4(7) . .
C23 C22 C21 119.1(8) . .
C23 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C22 C23 C24 120.4(8) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
N5 C24 C23 121.1(7) . .
N5 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
N7 C25 C26 122.4(8) . .
N7 C25 H25 118.8 . .
C26 C25 H25 118.8 . .
C27 C26 C25 119.7(7) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C27 C28 118.4(8) . .
C26 C27 C30 121.9(7) . .
C28 C27 C30 119.8(7) . .
C29 C28 C27 118.8(8) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
N7 C29 C28 122.7(7) . .
N7 C29 H29 118.7 . .
C28 C29 H29 118.7 . .
O2 C30 O1 125.9(8) . .
O2 C30 C27 124.0(7) . .
O1 C30 C27 110.1(7) . .
O1 C31 C32 109.2(7) . .
O1 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
O1 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
C33 C32 C37 118.3(8) . .
C33 C32 C31 121.0(8) . .
C37 C32 C31 120.6(9) . .
C34 C33 C32 120.8(8) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C35 122.4(8) . .
C33 C34 H34 118.8 . .
C35 C34 H34 118.8 . .
C34 C35 C36 116.1(8) . .
C34 C35 C38 122.2(8) . .
C36 C35 C38 121.7(7) . .
C37 C36 C35 121.1(8) . .
C37 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C36 C37 C32 121.3(9) . .
C36 C37 H37 119.3 . .
C32 C37 H37 119.3 . .
C39 C38 C43 116.7(8) . .
C39 C38 C35 122.6(7) . .
C43 C38 C35 120.7(8) . .
C40 C39 C38 120.7(8) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C39 C40 C41 120.7(9) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C42 C41 C40 119.2(9) . .
C42 C41 C44 119.4(9) . .
C40 C41 C44 121.4(9) . .
C41 C42 C43 120.6(9) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C42 C43 C38 122.1(9) . .
C42 C43 H43 119.0 . .
C38 C43 H43 119.0 . .
O3 C44 C41 108.8(8) . .
O3 C44 H44A 109.9 . .
C41 C44 H44A 109.9 . .
O3 C44 H44B 109.9 . .
C41 C44 H44B 109.9 . .
H44A C44 H44B 108.3 . .
O4 C45 O3 126.1(10) . .
O4 C45 C48 121.7(10) . .
O3 C45 C48 112.2(9) . .
N8 C46 C47 121.3(9) . .
N8 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C48 C47 C46 120.4(10) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C47 C48 C49 118.9(10) . .
C47 C48 C45 118.7(9) . .
C49 C48 C45 122.3(9) . .
C50 C49 C48 118.9(9) . .
C50 C49 H49 120.5 . .
C48 C49 H49 120.5 . .
N8 C50 C49 122.2(9) . .
N8 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
C52 C51 C55 107.9(9) . .
C52 C51 C56 124.0(9) . .
C55 C51 C56 127.5(10) . .
C52 C51 Ir1 71.9(5) . .
C55 C51 Ir1 72.4(5) . .
C56 C51 Ir1 128.4(6) . .
C53 C52 C51 107.9(8) . .
C53 C52 C57 125.9(9) . .
C51 C52 C57 126.2(9) . .
C53 C52 Ir1 69.7(5) . .
C51 C52 Ir1 69.4(5) . .
C57 C52 Ir1 127.7(6) . .
C52 C53 C54 108.2(9) . .
C52 C53 C58 127.7(9) . .
C54 C53 C58 123.6(9) . .
C52 C53 Ir1 72.0(5) . .
C54 C53 Ir1 71.5(5) . .
C58 C53 Ir1 128.8(7) . .
C55 C54 C53 107.9(8) . .
C55 C54 C59 126.0(9) . .
C53 C54 C59 126.1(10) . .
C55 C54 Ir1 71.7(5) . .
C53 C54 Ir1 69.6(5) . .
C59 C54 Ir1 125.9(7) . .
C54 C55 C51 108.0(8) . .
C54 C55 C60 125.7(9) . .
C51 C55 C60 126.2(10) . .
C54 C55 Ir1 70.3(5) . .
C51 C55 Ir1 68.9(4) . .
C60 C55 Ir1 128.8(6) . .
C51 C56 H56A 109.5 . .
C51 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C51 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C52 C57 H57A 109.5 . .
C52 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C52 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C53 C58 H58A 109.5 . .
C53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C53 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C54 C59 H59A 109.5 . .
C54 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C54 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C55 C60 H60A 109.5 . .
C55 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C55 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C65 C61 C62 108.4(15) . .
C65 C61 C66 127.8(16) . .
C62 C61 C66 123.5(15) . .
C65 C61 Ir2 70.1(9) . .
C62 C61 Ir2 71.8(8) . .
C66 C61 Ir2 129.0(9) . .
C63 C62 C61 108.8(14) . .
C63 C62 C67 122.4(15) . .
C61 C62 C67 128.7(16) . .
C63 C62 Ir2 70.1(8) . .
C61 C62 Ir2 69.4(8) . .
C67 C62 Ir2 123.9(10) . .
C62 C63 C64 107.4(15) . .
C62 C63 C68 127.4(17) . .
C64 C63 C68 123.9(18) . .
C62 C63 Ir2 72.6(8) . .
C64 C63 Ir2 71.4(8) . .
C68 C63 Ir2 131.5(10) . .
C63 C64 C65 109.5(16) . .
C63 C64 C69 127(2) . .
C65 C64 C69 123.8(19) . .
C63 C64 Ir2 70.0(8) . .
C65 C64 Ir2 69.4(9) . .
C69 C64 Ir2 124.7(11) . .
C61 C65 C64 105.6(16) . .
C61 C65 C70 122(2) . .
C64 C65 C70 131.4(19) . .
C61 C65 Ir2 71.0(8) . .
C64 C65 Ir2 71.8(10) . .
C70 C65 Ir2 129.0(13) . .
C61 C66 H66A 109.5 . .
C61 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C61 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C62 C67 H67A 109.5 . .
C62 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C62 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C63 C68 H68A 109.5 . .
C63 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C63 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C64 C69 H69A 109.5 . .
C64 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C64 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C65 C70 H70A 109.5 . .
C65 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C65 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
F3 C71 F1 109.0(13) . .
F3 C71 F2 98.5(15) . .
F1 C71 F2 104.7(14) . .
F3 C71 S1 116.1(11) . .
F1 C71 S1 117.0(11) . .
F2 C71 S1 109.3(11) . .
F5 C72 F4 107.1(10) . .
F5 C72 F6 103.2(10) . .
F4 C72 F6 101.2(10) . .
F5 C72 S2 118.3(8) . .
F4 C72 S2 114.7(8) . .
F6 C72 S2 110.5(8) . .
F5 C72 S2' 100.3(9) . .
F4 C72 S2' 114.1(9) . .
F6 C72 S2' 128.9(10) . .
O10 S2 O8 125.2(14) . .
O10 S2 O9 121.0(12) . .
O8 S2 O9 98.9(13) . .
O10 S2 C72 105.3(8) . .
O8 S2 C72 103.3(12) . .
O9 S2 C72 99.2(7) . .
O9' S2' O10' 133(2) . .
O9' S2' O8' 107.2(18) . .
O10' S2' O8' 109.1(19) . .
O9' S2' C72 103.1(17) . .
O10' S2' C72 102.3(18) . .
O8' S2' C72 95.8(17) . .
O12 S3 O13 109.9(12) . .
O12 S3 O11 118.8(17) . .
O13 S3 O11 115.1(18) . .
O12 S3 C73 101.7(10) . .
O13 S3 C73 104.1(9) . .
O11 S3 C73 105.0(18) . .
F7 C73 F8 107.3(17) . .
F7 C73 F9 106.3(15) . .
F8 C73 F9 102.6(18) . .
F7 C73 S3 113.0(17) . .
F8 C73 S3 111.4(13) . .
F9 C73 S3 115.5(13) . .
O12' S3' O13' 117(3) . .
O12' S3' O11' 115(3) . .
O13' S3' O11' 112(3) . .
O12' S3' C73' 113.6(19) . .
O13' S3' C73' 88(2) . .
O11' S3' C73' 107(2) . .
F9' C73' F8' 97(2) . .
F9' C73' F7' 109(3) . .
F8' C73' F7' 116(3) . .
F9' C73' S3' 108(2) . .
F8' C73' S3' 118(2) . .
F7' C73' S3' 107(2) . .
C62' C61' C65' 108.0 . .
C62' C61' C66' 126.0 . .
C65' C61' C66' 126.0 . .
C62' C61' Ir2 72.0(7) . .
C65' C61' Ir2 71.0(7) . .
C66' C61' Ir2 122.7(6) . .
C61' C62' C63' 108.0 . .
C61' C62' C67' 126.0 . .
C63' C62' C67' 126.0 . .
C61' C62' Ir2 70.6(6) . .
C63' C62' Ir2 71.6(6) . .
C67' C62' Ir2 123.4(7) . .
C64' C63' C62' 108.0 . .
C64' C63' C68' 126.0 . .
C62' C63' C68' 126.0 . .
C64' C63' Ir2 70.8(7) . .
C62' C63' Ir2 71.2(6) . .
C68' C63' Ir2 123.6(6) . .
C63' C64' C65' 108.0 . .
C63' C64' C69' 126.0 . .
C65' C64' C69' 126.0 . .
C63' C64' Ir2 72.0(7) . .
C65' C64' Ir2 70.7(6) . .
C69' C64' Ir2 123.0(6) . .
C61' C65' C64' 108.0 . .
C61' C65' C70' 126.0 . .
C64' C65' C70' 126.0 . .
C61' C65' Ir2 71.4(7) . .
C64' C65' Ir2 71.8(6) . .
C70' C65' Ir2 122.5(7) . .
C61' C66' H66D 109.5 . .
C61' C66' H66E 109.5 . .
H66D C66' H66E 109.5 . .
C61' C66' H66F 109.5 . .
H66D C66' H66F 109.5 . .
H66E C66' H66F 109.5 . .
C62' C67' H67D 109.5 . .
C62' C67' H67E 109.5 . .
H67D C67' H67E 109.5 . .
C62' C67' H67F 109.5 . .
H67D C67' H67F 109.5 . .
H67E C67' H67F 109.5 . .
C63' C68' H68D 109.5 . .
C63' C68' H68E 109.5 . .
H68D C68' H68E 109.5 . .
C63' C68' H68F 109.5 . .
H68D C68' H68F 109.5 . .
H68E C68' H68F 109.5 . .
C64' C69' H69D 109.5 . .
C64' C69' H69E 109.5 . .
H69D C69' H69E 109.5 . .
C64' C69' H69F 109.5 . .
H69D C69' H69F 109.5 . .
H69E C69' H69F 109.5 . .
C65' C70' H70D 109.5 . .
C65' C70' H70E 109.5 . .
H70D C70' H70E 109.5 . .
C65' C70' H70F 109.5 . .
H70D C70' H70F 109.5 . .
H70E C70' H70F 109.5 . .
O14 S4 O14 115.1(4) 2_665 3_565
O14 S4 O14 115.1(4) 2_665 .
O14 S4 O14 115.1(4) 3_565 .
O14 S4 C74 103.0(5) 2_665 .
O14 S4 C74 103.0(5) 3_565 .
O14 S4 C74 103.0(5) . .
F10 C74 F10 107.4(10) 3_565 2_665
F10 C74 F10 107.4(10) 3_565 .
F10 C74 F10 107.4(10) 2_665 .
F10 C74 S4 111.5(10) 3_565 .
F10 C74 S4 111.5(10) 2_665 .
F10 C74 S4 111.5(10) . .
O14' S4' O14' 114.7(10) 3_565 2_665
O14' S4' O14' 114.7(10) 3_565 .
O14' S4' O14' 114.7(10) 2_665 .
O14' S4' C74' 103.6(13) 3_565 .
O14' S4' C74' 103.6(13) 2_665 .
O14' S4' C74' 103.6(13) . .
F10' C74' F10' 108(2) 3_565 2_665
F10' C74' F10' 108(2) 3_565 .
F10' C74' F10' 108(2) 2_665 .
F10' C74' S4' 111(2) 3_565 .
F10' C74' S4' 111(2) 2_665 .
F10' C74' S4' 111(2) . .
O15 S5 O15 119.2(3) 2 .
O15 S5 O15 119.2(3) 2 3
O15 S5 O15 119.1(3) . 3
O15 S5 C75 95.3(8) 2 .
O15 S5 C75 95.3(8) . .
O15 S5 C75 95.3(8) 3 .
F11 C75 F11 118.5(11) . 2
F11 C75 F11 118.5(11) . 3
F11 C75 F11 118.5(11) 2 3
F11 C75 S5 83(3) . .
F11 C75 S5 83(3) 2 .
F11 C75 S5 83(3) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.103(6) .
Ir1 N2 2.107(6) .
Ir1 N7 2.112(7) .
Ir1 C51 2.163(8) .
Ir1 C53 2.165(8) .
Ir1 C54 2.191(8) .
Ir1 C52 2.195(8) .
Ir1 C55 2.209(8) .
Ir2 N4 2.095(6) .
Ir2 N8 2.114(7) .
Ir2 N5 2.131(6) .
Ir2 C65 2.152(16) .
Ir2 C61 2.165(14) .
Ir2 C63 2.165(13) .
Ir2 C64 2.184(15) .
Ir2 C65' 2.19(2) .
Ir2 C62 2.198(13) .
Ir2 C61' 2.198(18) .
Ir2 C64' 2.207(19) .
Ir2 C62' 2.22(2) .
N1 C1 1.327(10) .
N1 C5 1.362(9) .
N2 C10 1.323(10) .
N2 C6 1.353(9) .
N3 C14 1.328(9) .
N3 C11 1.345(9) .
N4 C15 1.330(11) .
N4 C19 1.372(10) .
N5 C24 1.329(10) .
N5 C20 1.369(10) .
N6 C13 1.336(9) .
N6 C12 1.337(9) .
N7 C25 1.322(10) .
N7 C29 1.347(11) .
N8 C50 1.349(11) .
N8 C46 1.353(11) .
O1 C30 1.332(10) .
O1 C31 1.465(10) .
O2 C30 1.198(10) .
O3 C45 1.315(13) .
O3 C44 1.472(13) .
O4 C45 1.188(12) .
O5 S1 1.38(2) .
O6 S1 1.49(2) .
O7 S1 1.412(15) .
O5' S1 1.429(19) .
O6' S1 1.349(15) .
O7' S1 1.430(17) .
S1 C71 1.759(13) .
F1 C71 1.299(14) .
F2 C71 1.36(2) .
F3 C71 1.272(17) .
F4 C72 1.326(12) .
F5 C72 1.319(13) .
F6 C72 1.362(14) .
C1 C2 1.386(12) .
C1 H1 0.9500 .
C2 C3 1.379(11) .
C2 H2 0.9500 .
C3 C4 1.395(10) .
C3 H3 0.9500 .
C4 C5 1.386(10) .
C4 C12 1.457(9) .
C5 C6 1.446(9) .
C6 C7 1.390(10) .
C7 C8 1.397(10) .
C7 C11 1.454(10) .
C8 C9 1.376(11) .
C8 H8 0.9500 .
C9 C10 1.395(11) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.422(9) .
C13 C14 1.422(10) .
C13 C21 1.453(10) .
C14 C18 1.464(10) .
C15 C16 1.405(12) .
C15 H15 0.9500 .
C16 C17 1.365(12) .
C16 H16 0.9500 .
C17 C18 1.394(11) .
C17 H17 0.9500 .
C18 C19 1.395(10) .
C19 C20 1.429(11) .
C20 C21 1.386(11) .
C21 C22 1.389(11) .
C22 C23 1.374(12) .
C22 H22 0.9500 .
C23 C24 1.389(12) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.388(12) .
C25 H25 0.9500 .
C26 C27 1.370(12) .
C26 H26 0.9500 .
C27 C28 1.384(11) .
C27 C30 1.511(12) .
C28 C29 1.381(12) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C31 C32 1.508(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.378(13) .
C32 C37 1.387(13) .
C33 C34 1.364(13) .
C33 H33 0.9500 .
C34 C35 1.403(11) .
C34 H34 0.9500 .
C35 C36 1.407(12) .
C35 C38 1.463(12) .
C36 C37 1.373(13) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.399(12) .
C38 C43 1.402(12) .
C39 C40 1.382(13) .
C39 H39 0.9500 .
C40 C41 1.395(13) .
C40 H40 0.9500 .
C41 C42 1.354(14) .
C41 C44 1.506(13) .
C42 C43 1.373(14) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C48 1.527(14) .
C46 C47 1.382(15) .
C46 H46 0.9500 .
C47 C48 1.354(14) .
C47 H47 0.9500 .
C48 C49 1.387(14) .
C49 C50 1.382(14) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.443(14) .
C51 C55 1.448(13) .
C51 C56 1.482(14) .
C52 C53 1.432(14) .
C52 C57 1.492(13) .
C53 C54 1.451(13) .
C53 C58 1.475(15) .
C54 C55 1.432(14) .
C54 C59 1.481(14) .
C55 C60 1.482(13) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C65 1.44(2) .
C61 C62 1.449(15) .
C61 C66 1.47(2) .
C62 C63 1.396(16) .
C62 C67 1.46(2) .
C63 C64 1.438(17) .
C63 C68 1.50(2) .
C64 C65 1.44(3) .
C64 C69 1.53(3) .
C65 C70 1.45(3) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C72 S2 1.703(13) .
C72 S2' 1.905(15) .
S2 O10 1.390(12) .
S2 O8 1.499(15) .
S2 O9 1.508(12) .
S2' O9' 1.385(17) .
S2' O10' 1.392(17) .
S2' O8' 1.502(18) .
S3 O12 1.417(15) .
S3 O13 1.429(15) .
S3 O11 1.45(3) .
S3 C73 1.77(2) .
C73 F7 1.31(3) .
C73 F8 1.36(2) .
C73 F9 1.45(2) .
S3' O12' 1.394(18) .
S3' O13' 1.418(18) .
S3' O11' 1.43(2) .
S3' C73' 1.757(19) .
C73' F9' 1.304(19) .
C73' F8' 1.311(19) .
C73' F7' 1.331(19) .
C61' C62' 1.415(12) .
C61' C65' 1.415(12) .
C61' C66' 1.504(13) .
C62' C63' 1.415(12) .
C62' C67' 1.504(13) .
C63' C64' 1.415(12) .
C63' C68' 1.504(13) .
C64' C65' 1.415(12) .
C64' C69' 1.504(13) .
C65' C70' 1.504(13) .
C66' H66D 0.9800 .
C66' H66E 0.9800 .
C66' H66F 0.9800 .
C67' H67D 0.9800 .
C67' H67E 0.9800 .
C67' H67F 0.9800 .
C68' H68D 0.9800 .
C68' H68E 0.9800 .
C68' H68F 0.9800 .
C69' H69D 0.9800 .
C69' H69E 0.9800 .
C69' H69F 0.9800 .
C70' H70D 0.9800 .
C70' H70E 0.9800 .
C70' H70F 0.9800 .
S4 O14 1.443(8) 2_665
S4 O14 1.443(8) 3_565
S4 O14 1.443(8) .
S4 C74 1.83(2) .
C74 F10 1.350(11) 3_565
C74 F10 1.350(11) 2_665
C74 F10 1.350(11) .
S4' O14' 1.41(2) 3_565
S4' O14' 1.41(2) 2_665
S4' O14' 1.41(2) .
S4' C74' 1.84(6) .
C74' F10' 1.33(3) 3_565
C74' F10' 1.33(3) 2_665
C74' F10' 1.33(3) .
S5 O15 1.530(13) 2
S5 O15 1.530(13) .
S5 O15 1.530(13) 3
S5 C75 2.10(6) .
C75 F11 1.396(15) .
C75 F11 1.396(15) 2
C75 F11 1.396(15) 3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 3.0(11) . .
Ir1 N1 C1 C2 178.8(6) . .
N1 C1 C2 C3 -1.6(12) . .
C1 C2 C3 C4 -1.1(12) . .
C2 C3 C4 C5 2.2(11) . .
C2 C3 C4 C12 -175.3(7) . .
C1 N1 C5 C4 -1.8(10) . .
Ir1 N1 C5 C4 -178.1(5) . .
C1 N1 C5 C6 178.8(6) . .
Ir1 N1 C5 C6 2.5(7) . .
C3 C4 C5 N1 -0.8(10) . .
C12 C4 C5 N1 176.8(6) . .
C3 C4 C5 C6 178.5(6) . .
C12 C4 C5 C6 -3.8(10) . .
C10 N2 C6 C7 -1.9(10) . .
Ir1 N2 C6 C7 178.0(5) . .
C10 N2 C6 C5 -179.7(6) . .
Ir1 N2 C6 C5 0.3(7) . .
N1 C5 C6 N2 -1.9(9) . .
C4 C5 C6 N2 178.8(6) . .
N1 C5 C6 C7 -179.7(6) . .
C4 C5 C6 C7 0.9(10) . .
N2 C6 C7 C8 1.7(10) . .
C5 C6 C7 C8 179.3(6) . .
N2 C6 C7 C11 -174.7(6) . .
C5 C6 C7 C11 3.0(9) . .
C6 C7 C8 C9 -0.8(10) . .
C11 C7 C8 C9 175.4(7) . .
C7 C8 C9 C10 0.2(11) . .
C6 N2 C10 C9 1.3(11) . .
Ir1 N2 C10 C9 -178.6(6) . .
C8 C9 C10 N2 -0.5(12) . .
C14 N3 C11 C12 2.3(9) . .
C14 N3 C11 C7 -176.5(6) . .
C6 C7 C11 N3 175.0(6) . .
C8 C7 C11 N3 -1.2(10) . .
C6 C7 C11 C12 -3.9(9) . .
C8 C7 C11 C12 180.0(6) . .
C13 N6 C12 C11 -0.5(9) . .
C13 N6 C12 C4 175.6(6) . .
N3 C11 C12 N6 -1.8(10) . .
C7 C11 C12 N6 177.0(6) . .
N3 C11 C12 C4 -177.8(6) . .
C7 C11 C12 C4 1.0(9) . .
C5 C4 C12 N6 -173.3(6) . .
C3 C4 C12 N6 4.2(10) . .
C5 C4 C12 C11 2.8(9) . .
C3 C4 C12 C11 -179.6(7) . .
C12 N6 C13 C14 1.9(9) . .
C12 N6 C13 C21 -176.5(6) . .
C11 N3 C14 C13 -0.9(10) . .
C11 N3 C14 C18 174.7(6) . .
N6 C13 C14 N3 -1.4(10) . .
C21 C13 C14 N3 177.0(6) . .
N6 C13 C14 C18 -176.9(6) . .
C21 C13 C14 C18 1.5(10) . .
C19 N4 C15 C16 0.9(15) . .
Ir2 N4 C15 C16 179.1(8) . .
N4 C15 C16 C17 -1.7(18) . .
C15 C16 C17 C18 1.4(16) . .
C16 C17 C18 C19 -0.4(13) . .
C16 C17 C18 C14 -178.0(9) . .
N3 C14 C18 C17 2.7(11) . .
C13 C14 C18 C17 178.4(7) . .
N3 C14 C18 C19 -174.9(7) . .
C13 C14 C18 C19 0.8(10) . .
C15 N4 C19 C18 0.1(13) . .
Ir2 N4 C19 C18 -178.2(6) . .
C15 N4 C19 C20 179.1(8) . .
Ir2 N4 C19 C20 0.8(9) . .
C17 C18 C19 N4 -0.4(12) . .
C14 C18 C19 N4 177.3(7) . .
C17 C18 C19 C20 -179.3(8) . .
C14 C18 C19 C20 -1.6(11) . .
C24 N5 C20 C21 0.3(12) . .
Ir2 N5 C20 C21 178.2(6) . .
C24 N5 C20 C19 -178.6(8) . .
Ir2 N5 C20 C19 -0.7(9) . .
N4 C19 C20 N5 0.0(11) . .
C18 C19 C20 N5 179.0(7) . .
N4 C19 C20 C21 -179.0(7) . .
C18 C19 C20 C21 0.0(12) . .
N5 C20 C21 C22 0.2(12) . .
C19 C20 C21 C22 179.1(7) . .
N5 C20 C21 C13 -176.6(7) . .
C19 C20 C21 C13 2.3(11) . .
N6 C13 C21 C20 175.4(6) . .
C14 C13 C21 C20 -3.0(10) . .
N6 C13 C21 C22 -1.3(11) . .
C14 C13 C21 C22 -179.7(7) . .
C20 C21 C22 C23 -0.2(12) . .
C13 C21 C22 C23 176.4(8) . .
C21 C22 C23 C24 -0.4(14) . .
C20 N5 C24 C23 -0.9(13) . .
Ir2 N5 C24 C23 -178.6(7) . .
C22 C23 C24 N5 1.0(15) . .
C29 N7 C25 C26 1.2(12) . .
Ir1 N7 C25 C26 175.2(6) . .
N7 C25 C26 C27 -0.4(13) . .
C25 C26 C27 C28 -0.4(12) . .
C25 C26 C27 C30 179.7(8) . .
C26 C27 C28 C29 0.2(13) . .
C30 C27 C28 C29 -179.8(8) . .
C25 N7 C29 C28 -1.3(13) . .
Ir1 N7 C29 C28 -175.2(7) . .
C27 C28 C29 N7 0.6(14) . .
C31 O1 C30 O2 7.9(12) . .
C31 O1 C30 C27 -172.0(6) . .
C26 C27 C30 O2 -176.9(8) . .
C28 C27 C30 O2 3.2(12) . .
C26 C27 C30 O1 3.0(11) . .
C28 C27 C30 O1 -176.9(7) . .
C30 O1 C31 C32 74.2(9) . .
O1 C31 C32 C33 -129.4(8) . .
O1 C31 C32 C37 48.4(11) . .
C37 C32 C33 C34 1.3(13) . .
C31 C32 C33 C34 179.2(8) . .
C32 C33 C34 C35 -0.3(14) . .
C33 C34 C35 C36 -1.1(12) . .
C33 C34 C35 C38 179.8(8) . .
C34 C35 C36 C37 1.5(13) . .
C38 C35 C36 C37 -179.4(8) . .
C35 C36 C37 C32 -0.5(14) . .
C33 C32 C37 C36 -0.9(13) . .
C31 C32 C37 C36 -178.8(8) . .
C34 C35 C38 C39 25.1(12) . .
C36 C35 C38 C39 -153.9(8) . .
C34 C35 C38 C43 -155.2(8) . .
C36 C35 C38 C43 25.7(12) . .
C43 C38 C39 C40 -1.3(13) . .
C35 C38 C39 C40 178.4(8) . .
C38 C39 C40 C41 0.0(14) . .
C39 C40 C41 C42 2.3(14) . .
C39 C40 C41 C44 -176.3(9) . .
C40 C41 C42 C43 -3.2(15) . .
C44 C41 C42 C43 175.3(10) . .
C41 C42 C43 C38 2.0(16) . .
C39 C38 C43 C42 0.3(14) . .
C35 C38 C43 C42 -179.3(9) . .
C45 O3 C44 C41 -80.3(11) . .
C42 C41 C44 O3 -63.1(13) . .
C40 C41 C44 O3 115.4(10) . .
C44 O3 C45 O4 -9.0(14) . .
C44 O3 C45 C48 169.4(7) . .
C50 N8 C46 C47 1.4(12) . .
Ir2 N8 C46 C47 173.5(7) . .
N8 C46 C47 C48 -0.9(14) . .
C46 C47 C48 C49 0.6(14) . .
C46 C47 C48 C45 177.6(8) . .
O4 C45 C48 C47 -14.7(14) . .
O3 C45 C48 C47 166.7(8) . .
O4 C45 C48 C49 162.2(9) . .
O3 C45 C48 C49 -16.3(12) . .
C47 C48 C49 C50 -0.7(13) . .
C45 C48 C49 C50 -177.7(8) . .
C46 N8 C50 C49 -1.7(12) . .
Ir2 N8 C50 C49 -173.4(6) . .
C48 C49 C50 N8 1.3(12) . .
C55 C51 C52 C53 -4.6(9) . .
C56 C51 C52 C53 -176.1(8) . .
Ir1 C51 C52 C53 59.3(5) . .
C55 C51 C52 C57 173.7(8) . .
C56 C51 C52 C57 2.2(13) . .
Ir1 C51 C52 C57 -122.4(8) . .
C55 C51 C52 Ir1 -63.9(5) . .
C56 C51 C52 Ir1 124.6(8) . .
C51 C52 C53 C54 3.6(9) . .
C57 C52 C53 C54 -174.7(8) . .
Ir1 C52 C53 C54 62.8(6) . .
C51 C52 C53 C58 175.3(9) . .
C57 C52 C53 C58 -3.0(14) . .
Ir1 C52 C53 C58 -125.5(10) . .
C51 C52 C53 Ir1 -59.1(5) . .
C57 C52 C53 Ir1 122.5(8) . .
C52 C53 C54 C55 -1.2(9) . .
C58 C53 C54 C55 -173.4(8) . .
Ir1 C53 C54 C55 61.8(6) . .
C52 C53 C54 C59 176.7(8) . .
C58 C53 C54 C59 4.6(14) . .
Ir1 C53 C54 C59 -120.2(9) . .
C52 C53 C54 Ir1 -63.1(5) . .
C58 C53 C54 Ir1 124.8(9) . .
C53 C54 C55 C51 -1.6(9) . .
C59 C54 C55 C51 -179.6(8) . .
Ir1 C54 C55 C51 58.8(5) . .
C53 C54 C55 C60 175.3(8) . .
C59 C54 C55 C60 -2.7(14) . .
Ir1 C54 C55 C60 -124.2(9) . .
C53 C54 C55 Ir1 -60.5(6) . .
C59 C54 C55 Ir1 121.6(9) . .
C52 C51 C55 C54 3.9(9) . .
C56 C51 C55 C54 175.0(8) . .
Ir1 C51 C55 C54 -59.7(6) . .
C52 C51 C55 C60 -173.0(8) . .
C56 C51 C55 C60 -1.9(14) . .
Ir1 C51 C55 C60 123.4(9) . .
C52 C51 C55 Ir1 63.6(5) . .
C56 C51 C55 Ir1 -125.3(9) . .
C65 C61 C62 C63 -1.7(15) . .
C66 C61 C62 C63 -175.6(12) . .
Ir2 C61 C62 C63 59.1(9) . .
C65 C61 C62 C67 -178.3(14) . .
C66 C61 C62 C67 8(2) . .
Ir2 C61 C62 C67 -117.5(15) . .
C65 C61 C62 Ir2 -60.9(10) . .
C66 C61 C62 Ir2 125.3(13) . .
C61 C62 C63 C64 4.7(15) . .
C67 C62 C63 C64 -178.4(13) . .
Ir2 C62 C63 C64 63.4(9) . .
C61 C62 C63 C68 171.9(14) . .
C67 C62 C63 C68 -11(2) . .
Ir2 C62 C63 C68 -129.4(15) . .
C61 C62 C63 Ir2 -58.7(9) . .
C67 C62 C63 Ir2 118.2(13) . .
C62 C63 C64 C65 -6.0(16) . .
C68 C63 C64 C65 -173.8(12) . .
Ir2 C63 C64 C65 58.2(10) . .
C62 C63 C64 C69 176.9(14) . .
C68 C63 C64 C69 9(2) . .
Ir2 C63 C64 C69 -118.9(15) . .
C62 C63 C64 Ir2 -64.2(9) . .
C68 C63 C64 Ir2 128.0(13) . .
C62 C61 C65 C64 -1.9(15) . .
C66 C61 C65 C64 171.6(13) . .
Ir2 C61 C65 C64 -63.9(10) . .
C62 C61 C65 C70 -173.3(15) . .
C66 C61 C65 C70 0(2) . .
Ir2 C61 C65 C70 124.7(16) . .
C62 C61 C65 Ir2 62.0(9) . .
C66 C61 C65 Ir2 -124.5(14) . .
C63 C64 C65 C61 4.9(16) . .
C69 C64 C65 C61 -177.9(14) . .
Ir2 C64 C65 C61 63.4(9) . .
C63 C64 C65 C70 175.1(17) . .
C69 C64 C65 C70 -8(3) . .
Ir2 C64 C65 C70 -126.3(19) . .
C63 C64 C65 Ir2 -58.6(10) . .
C69 C64 C65 Ir2 118.7(14) . .
O6' S1 C71 F3 -162(2) . .
O5 S1 C71 F3 36(2) . .
O7 S1 C71 F3 -87.7(18) . .
O5' S1 C71 F3 67(3) . .
O7' S1 C71 F3 -44(3) . .
O6 S1 C71 F3 155.5(18) . .
O6' S1 C71 F1 -31(3) . .
O5 S1 C71 F1 166.7(17) . .
O7 S1 C71 F1 43.3(19) . .
O5' S1 C71 F1 -162(3) . .
O7' S1 C71 F1 87(3) . .
O6 S1 C71 F1 -73.5(19) . .
O6' S1 C71 F2 88(2) . .
O5 S1 C71 F2 -74.6(17) . .
O7 S1 C71 F2 162.1(15) . .
O5' S1 C71 F2 -44(3) . .
O7' S1 C71 F2 -155(3) . .
O6 S1 C71 F2 45.3(17) . .
F5 C72 S2 O10 -169.5(14) . .
F4 C72 S2 O10 62.6(14) . .
F6 C72 S2 O10 -51.0(14) . .
F5 C72 S2 O8 -36.8(15) . .
F4 C72 S2 O8 -164.7(14) . .
F6 C72 S2 O8 81.7(14) . .
F5 C72 S2 O9 64.7(11) . .
F4 C72 S2 O9 -63.2(10) . .
F6 C72 S2 O9 -176.8(9) . .
O12 S3 C73 F7 -168.0(16) . .
O13 S3 C73 F7 -53.7(16) . .
O11 S3 C73 F7 68(2) . .
O12 S3 C73 F8 -47.1(19) . .
O13 S3 C73 F8 67.1(17) . .
O11 S3 C73 F8 -171(2) . .
O12 S3 C73 F9 69.4(19) . .
O13 S3 C73 F9 -176.4(15) . .
O11 S3 C73 F9 -55(2) . .
O12' S3' C73' F9' -76(3) . .
O13' S3' C73' F9' 165(3) . .
O11' S3' C73' F9' 52(4) . .
O12' S3' C73' F8' 32(3) . .
O13' S3' C73' F8' -87(3) . .
O11' S3' C73' F8' 160(4) . .
O12' S3' C73' F7' 166(3) . .
O13' S3' C73' F7' 47(3) . .
O11' S3' C73' F7' -66(4) . .
C65' C61' C62' C63' 0.0 . .
C66' C61' C62' C63' 180.0 . .
Ir2 C61' C62' C63' 62.2(7) . .
C65' C61' C62' C67' -180.0 . .
C66' C61' C62' C67' 0.0 . .
Ir2 C61' C62' C67' -117.8(7) . .
C65' C61' C62' Ir2 -62.2(7) . .
C66' C61' C62' Ir2 117.8(7) . .
C61' C62' C63' C64' 0.0 . .
C67' C62' C63' C64' 180.0 . .
Ir2 C62' C63' C64' 61.6(7) . .
C61' C62' C63' C68' 180.0 . .
C67' C62' C63' C68' 0.0 . .
Ir2 C62' C63' C68' -118.4(7) . .
C61' C62' C63' Ir2 -61.6(7) . .
C67' C62' C63' Ir2 118.4(7) . .
C62' C63' C64' C65' 0.0 . .
C68' C63' C64' C65' 180.0 . .
Ir2 C63' C64' C65' 61.8(6) . .
C62' C63' C64' C69' -180.0 . .
C68' C63' C64' C69' 0.0 . .
Ir2 C63' C64' C69' -118.2(6) . .
C62' C63' C64' Ir2 -61.8(6) . .
C68' C63' C64' Ir2 118.2(6) . .
C62' C61' C65' C64' 0.0 . .
C66' C61' C65' C64' 180.0 . .
Ir2 C61' C65' C64' -62.9(7) . .
C62' C61' C65' C70' 180.0 . .
C66' C61' C65' C70' 0.0 . .
Ir2 C61' C65' C70' 117.1(7) . .
C62' C61' C65' Ir2 62.9(7) . .
C66' C61' C65' Ir2 -117.1(7) . .
C63' C64' C65' C61' 0.0 . .
C69' C64' C65' C61' 180.0 . .
Ir2 C64' C65' C61' 62.7(7) . .
C63' C64' C65' C70' 180.0 . .
C69' C64' C65' C70' 0.0 . .
Ir2 C64' C65' C70' -117.3(7) . .
C63' C64' C65' Ir2 -62.7(7) . .
C69' C64' C65' Ir2 117.3(7) . .
O14 S4 C74 F10 175.6(5) 2_665 3_565
O14 S4 C74 F10 -64.4(5) 3_565 3_565
O14 S4 C74 F10 55.6(5) . 3_565
O14 S4 C74 F10 -64.4(5) 2_665 2_665
O14 S4 C74 F10 55.6(5) 3_565 2_665
O14 S4 C74 F10 175.6(5) . 2_665
O14 S4 C74 F10 55.6(5) 2_665 .
O14 S4 C74 F10 175.6(5) 3_565 .
O14 S4 C74 F10 -64.4(5) . .
O14' S4' C74' F10' -61.8(15) 3_565 3_565
O14' S4' C74' F10' 58.2(15) 2_665 3_565
O14' S4' C74' F10' 178.2(15) . 3_565
O14' S4' C74' F10' 178.2(15) 3_565 2_665
O14' S4' C74' F10' -61.8(15) 2_665 2_665
O14' S4' C74' F10' 58.2(15) . 2_665
O14' S4' C74' F10' 58.2(15) 3_565 .
O14' S4' C74' F10' 178.2(15) 2_665 .
O14' S4' C74' F10' -61.8(15) . .
