# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qq_a
_database_code_depnum_ccdc_archive 'CCDC 1832348'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Nanjing University
China
;
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H40 F6 Ir N5 S2'
_chemical_formula_weight         1093.20

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   45.967(7)
_cell_length_b                   18.658(3)
_cell_length_c                   21.437(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.993(2)
_cell_angle_gamma                90
_cell_volume                     18374(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             8704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.064
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4612
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66875
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.886
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16161
_reflns_number_gt                10759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16161
_refine_ls_number_parameters     1208
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3568(3) 0.7847(6) 0.7262(5) 0.073(3) Uani 1 1 d . . . . .
C2 C 0.3755(2) 0.7219(4) 0.7144(5) 0.058(3) Uani 1 1 d . . . . .
C3 C 0.3884(2) 0.7166(5) 0.6576(5) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.385739 0.752849 0.628229 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4050(2) 0.6583(4) 0.6443(4) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.413454 0.654923 0.605562 0.066 Uiso 1 1 calc R U . . .
C5 C 0.40963(18) 0.6028(4) 0.6891(4) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.39744(17) 0.6091(4) 0.7487(4) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.37969(18) 0.6690(4) 0.7606(4) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.370826 0.673458 0.798761 0.062 Uiso 1 1 calc R U . . .
C8 C 0.42894(19) 0.5439(4) 0.6819(4) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.4419(2) 0.5160(5) 0.6260(4) 0.054(2) Uani 1 1 d . . . . .
C10 C 0.4304(3) 0.5317(5) 0.5649(4) 0.079(4) Uani 1 1 d . . . . .
H10 H 0.413986 0.560134 0.558447 0.094 Uiso 1 1 calc R U . . .
C11 C 0.4454(3) 0.5020(6) 0.5148(4) 0.087(4) Uani 1 1 d . . . . .
H11 H 0.438749 0.511640 0.474162 0.104 Uiso 1 1 calc R U . . .
C12 C 0.4701(3) 0.4582(6) 0.5242(5) 0.084(4) Uani 1 1 d . . . . .
H12 H 0.479551 0.440132 0.489833 0.101 Uiso 1 1 calc R U . . .
C13 C 0.4803(3) 0.4421(6) 0.5822(4) 0.076(3) Uani 1 1 d . . . . .
H13 H 0.496772 0.413417 0.588147 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4657(2) 0.4693(5) 0.6337(4) 0.054(2) Uani 1 1 d . . . . .
C15 C 0.4604(2) 0.4664(4) 0.7380(4) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.465854 0.447478 0.776761 0.060 Uiso 1 1 calc R U . . .
C16 C 0.51024(18) 0.6915(4) 0.8592(4) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.48054(16) 0.6721(4) 0.8750(3) 0.0355(18) Uani 1 1 d . . . . .
C18 C 0.46479(16) 0.6216(3) 0.8406(3) 0.0328(17) Uani 1 1 d . . . . .
H18 H 0.473258 0.600169 0.806568 0.039 Uiso 1 1 calc R U . . .
C19 C 0.43610(17) 0.6018(3) 0.8559(3) 0.0341(18) Uani 1 1 d . . . . .
C20 C 0.42477(17) 0.6339(4) 0.9095(3) 0.0363(18) Uani 1 1 d . . . . .
C21 C 0.43969(19) 0.6892(4) 0.9411(4) 0.054(2) Uani 1 1 d . . . . .
H21 H 0.430888 0.713718 0.973152 0.065 Uiso 1 1 calc R U . . .
C22 C 0.46782(18) 0.7074(4) 0.9243(4) 0.047(2) Uani 1 1 d . . . . .
H22 H 0.478039 0.743005 0.946040 0.056 Uiso 1 1 calc R U . . .
C23 C 0.39616(17) 0.6062(4) 0.9259(4) 0.0398(19) Uani 1 1 d . . . . .
C24 C 0.38060(18) 0.6151(4) 0.9828(4) 0.047(2) Uani 1 1 d . . . . .
C25 C 0.3917(2) 0.6493(5) 1.0375(4) 0.069(3) Uani 1 1 d . . . . .
H25 H 0.410192 0.669569 1.037761 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3756(2) 0.6530(6) 1.0904(5) 0.084(4) Uani 1 1 d . . . . .
H26 H 0.382860 0.677605 1.125353 0.100 Uiso 1 1 calc R U . . .
C27 C 0.3487(2) 0.6202(5) 1.0917(5) 0.079(3) Uani 1 1 d . . . . .
H27 H 0.338103 0.622302 1.127863 0.094 Uiso 1 1 calc R U . . .
C28 C 0.3375(2) 0.5850(5) 1.0409(5) 0.066(3) Uani 1 1 d . . . . .
H28 H 0.319309 0.563523 1.042688 0.080 Uiso 1 1 calc R U . . .
C29 C 0.35297(18) 0.5806(4) 0.9857(4) 0.050(2) Uani 1 1 d . . . . .
C30 C 0.35723(19) 0.5349(4) 0.8882(4) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.349359 0.507448 0.855625 0.059 Uiso 1 1 calc R U . . .
C31 C 0.30461(16) 0.1076(4) 0.7539(3) 0.0333(17) Uani 1 1 d . . . . .
C32 C 0.32787(16) 0.1623(4) 0.7726(3) 0.0324(17) Uani 1 1 d . . . . .
C33 C 0.32958(18) 0.2293(4) 0.7430(3) 0.041(2) Uani 1 1 d . . . . .
H33 H 0.316197 0.239570 0.710657 0.050 Uiso 1 1 calc R U . . .
C34 C 0.35026(19) 0.2810(4) 0.7595(3) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.350768 0.324798 0.738861 0.056 Uiso 1 1 calc R U . . .
C35 C 0.36997(17) 0.2651(4) 0.8075(3) 0.0359(18) Uani 1 1 d . . . . .
C36 C 0.36927(18) 0.1979(4) 0.8376(3) 0.0360(19) Uani 1 1 d . . . . .
C37 C 0.34824(16) 0.1483(4) 0.8204(3) 0.0334(17) Uani 1 1 d . . . . .
H37 H 0.347711 0.104572 0.841137 0.040 Uiso 1 1 calc R U . . .
C38 C 0.39230(18) 0.1967(4) 0.8858(3) 0.040(2) Uani 1 1 d . . . . .
C39 C 0.40132(19) 0.1442(4) 0.9283(4) 0.049(2) Uani 1 1 d . . . . .
H39 H 0.391674 0.100407 0.928224 0.059 Uiso 1 1 calc R U . . .
C40 C 0.4242(2) 0.1554(4) 0.9705(4) 0.053(2) Uani 1 1 d . . . . .
C41 C 0.4381(2) 0.2215(4) 0.9679(4) 0.075(3) Uani 1 1 d . . . . .
H41 H 0.453550 0.230232 0.996081 0.090 Uiso 1 1 calc R U . . .
C42 C 0.4303(2) 0.2755(5) 0.9254(4) 0.075(3) Uani 1 1 d . . . . .
H42 H 0.440458 0.318629 0.924713 0.090 Uiso 1 1 calc R U . . .
C43 C 0.40696(19) 0.2628(4) 0.8844(4) 0.048(2) Uani 1 1 d . . . . .
C44 C 0.39875(18) 0.3780(4) 0.8259(3) 0.041(2) Uani 1 1 d . . . . .
C45 C 0.4338(2) 0.0967(4) 1.0172(4) 0.061(3) Uani 1 1 d . . . . .
C46 C 0.4502(3) 0.0417(5) 0.9788(6) 0.094(4) Uani 1 1 d . . . . .
H46A H 0.465553 0.065289 0.957438 0.141 Uiso 1 1 calc R U . . .
H46B H 0.437024 0.019780 0.948893 0.141 Uiso 1 1 calc R U . . .
H46C H 0.458423 0.005665 1.006113 0.141 Uiso 1 1 calc R U . . .
C47 C 0.4081(2) 0.0612(5) 1.0463(5) 0.077(3) Uani 1 1 d . . . . .
H47A H 0.414836 0.024058 1.074218 0.115 Uiso 1 1 calc R U . . .
H47B H 0.395618 0.040784 1.014134 0.115 Uiso 1 1 calc R U . . .
H47C H 0.397421 0.096181 1.069115 0.115 Uiso 1 1 calc R U . . .
C48 C 0.4534(3) 0.1262(5) 1.0694(5) 0.105(5) Uani 1 1 d . . . . .
H48A H 0.471001 0.144377 1.052419 0.158 Uiso 1 1 calc R U . . .
H48B H 0.458122 0.088666 1.098734 0.158 Uiso 1 1 calc R U . . .
H48C H 0.443557 0.164175 1.090274 0.158 Uiso 1 1 calc R U . . .
C49 C 0.28456(19) 0.0974(5) 0.8095(4) 0.053(2) Uani 1 1 d . . . . .
H49A H 0.296197 0.088647 0.846788 0.079 Uiso 1 1 calc R U . . .
H49B H 0.271881 0.057296 0.801521 0.079 Uiso 1 1 calc R U . . .
H49C H 0.273128 0.139879 0.814810 0.079 Uiso 1 1 calc R U . . .
C50 C 0.31884(18) 0.0355(3) 0.7384(4) 0.0407(19) Uani 1 1 d . . . . .
H50A H 0.332081 0.042093 0.705233 0.061 Uiso 1 1 calc R U . . .
H50B H 0.304045 0.001746 0.725614 0.061 Uiso 1 1 calc R U . . .
H50C H 0.329285 0.017641 0.774732 0.061 Uiso 1 1 calc R U . . .
C51 C 0.28521(16) 0.1318(4) 0.6984(3) 0.0355(18) Uani 1 1 d . . . . .
H51A H 0.275899 0.176221 0.708436 0.053 Uiso 1 1 calc R U . . .
H51B H 0.270673 0.096001 0.689413 0.053 Uiso 1 1 calc R U . . .
H51C H 0.296874 0.138477 0.662583 0.053 Uiso 1 1 calc R U . . .
C52 C 0.2501(3) 0.6483(6) 0.2600(5) 0.076(3) Uani 1 1 d . . . . .
C53 C 0.2555(2) 0.5931(5) 0.3077(4) 0.049(2) Uani 1 1 d . . . . .
C54 C 0.2771(2) 0.5411(5) 0.3004(4) 0.060(3) Uani 1 1 d . . . . .
H54 H 0.289277 0.543851 0.266809 0.072 Uiso 1 1 calc R U . . .
C55 C 0.28038(19) 0.4861(5) 0.3425(4) 0.054(2) Uani 1 1 d . . . . .
H55 H 0.294656 0.451618 0.337063 0.065 Uiso 1 1 calc R U . . .
C56 C 0.26205(16) 0.4817(4) 0.3944(4) 0.040(2) Uani 1 1 d . . . . .
C57 C 0.24202(16) 0.5383(4) 0.4057(3) 0.0335(18) Uani 1 1 d . . . . .
C58 C 0.23908(17) 0.5923(4) 0.3613(3) 0.0374(18) Uani 1 1 d . . . . .
H58 H 0.225781 0.628997 0.367392 0.045 Uiso 1 1 calc R U . . .
C59 C 0.26244(16) 0.4231(4) 0.4393(4) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.27799(19) 0.3568(4) 0.4385(5) 0.061(3) Uani 1 1 d . . . . .
C61 C 0.2906(2) 0.3266(5) 0.3855(7) 0.091(4) Uani 1 1 d . . . . .
H61 H 0.288089 0.348624 0.346790 0.110 Uiso 1 1 calc R U . . .
C62 C 0.3070(3) 0.2637(6) 0.3911(9) 0.114(6) Uani 1 1 d . . . . .
H62 H 0.315252 0.243973 0.355992 0.137 Uiso 1 1 calc R U . . .
C63 C 0.3109(3) 0.2307(7) 0.4485(11) 0.144(8) Uani 1 1 d . . . . .
H63 H 0.323241 0.191194 0.451971 0.173 Uiso 1 1 calc R U . . .
C64 C 0.2971(2) 0.2547(5) 0.5013(8) 0.112(5) Uani 1 1 d . . . . .
H64 H 0.299116 0.230812 0.539287 0.134 Uiso 1 1 calc R U . . .
C65 C 0.2797(2) 0.3178(5) 0.4943(7) 0.078(3) Uani 1 1 d . . . . .
C66 C 0.24729(19) 0.3911(4) 0.5393(5) 0.057(2) Uani 1 1 d . . . . .
H66 H 0.235125 0.400522 0.572095 0.069 Uiso 1 1 calc R U . . .
C67 C 0.3136(2) 0.5846(5) 0.6447(4) 0.058(2) Uani 1 1 d . . . . .
C68 C 0.28753(17) 0.6105(4) 0.6068(4) 0.042(2) Uani 1 1 d . . . . .
C69 C 0.28051(19) 0.6840(4) 0.6080(4) 0.046(2) Uani 1 1 d . . . . .
H69 H 0.292696 0.716621 0.628702 0.055 Uiso 1 1 calc R U . . .
C70 C 0.25538(19) 0.7063(4) 0.5780(3) 0.041(2) Uani 1 1 d . . . . .
H70 H 0.250468 0.754597 0.578805 0.050 Uiso 1 1 calc R U . . .
C71 C 0.23668(17) 0.6576(4) 0.5457(3) 0.0329(18) Uani 1 1 d . . . . .
C72 C 0.24568(16) 0.5859(4) 0.5381(3) 0.0318(17) Uani 1 1 d . . . . .
C73 C 0.27118(17) 0.5635(4) 0.5700(3) 0.0400(19) Uani 1 1 d . . . . .
H73 H 0.277248 0.516194 0.566354 0.048 Uiso 1 1 calc R U . . .
C74 C 0.20816(16) 0.6748(4) 0.5191(3) 0.0314(17) Uani 1 1 d . . . . .
C75 C 0.19009(17) 0.7353(4) 0.5291(3) 0.0353(18) Uani 1 1 d . . . . .
C76 C 0.1963(2) 0.7890(4) 0.5759(4) 0.056(2) Uani 1 1 d . . . . .
H76 H 0.212681 0.784830 0.602305 0.067 Uiso 1 1 calc R U . . .
C77 C 0.1782(2) 0.8453(5) 0.5814(5) 0.077(3) Uani 1 1 d . . . . .
H77 H 0.182828 0.880424 0.610854 0.093 Uiso 1 1 calc R U . . .
C78 C 0.1522(2) 0.8530(5) 0.5441(4) 0.067(3) Uani 1 1 d . . . . .
H78 H 0.140611 0.893536 0.547331 0.081 Uiso 1 1 calc R U . . .
C79 C 0.1448(2) 0.7996(5) 0.5035(4) 0.060(3) Uani 1 1 d . . . . .
H79 H 0.127162 0.801898 0.481071 0.072 Uiso 1 1 calc R U . . .
C80 C 0.16358(19) 0.7407(4) 0.4947(4) 0.046(2) Uani 1 1 d . . . . .
C81 C 0.17146(19) 0.6330(4) 0.4491(4) 0.047(2) Uani 1 1 d . . . . .
H81 H 0.165136 0.596876 0.421979 0.056 Uiso 1 1 calc R U . . .
C82 C 0.0572(5) 0.2820(15) 0.2769(10) 0.097(8) Uani 0.560(17) 1 d . U P A 1
H82A H 0.066838 0.323127 0.260259 0.145 Uiso 0.560(17) 1 calc R U P A 1
H82B H 0.069810 0.241112 0.275025 0.145 Uiso 0.560(17) 1 calc R U P A 1
H82C H 0.039617 0.272841 0.252806 0.145 Uiso 0.560(17) 1 calc R U P A 1
C83 C 0.0353(5) 0.2329(13) 0.3685(10) 0.092(8) Uani 0.560(17) 1 d . U P A 1
H83A H 0.030996 0.243789 0.410971 0.137 Uiso 0.560(17) 1 calc R U P A 1
H83B H 0.017490 0.223332 0.345208 0.137 Uiso 0.560(17) 1 calc R U P A 1
H83C H 0.047683 0.191602 0.367428 0.137 Uiso 0.560(17) 1 calc R U P A 1
C84 C 0.0255(4) 0.3569(11) 0.3370(10) 0.087(8) Uani 0.560(17) 1 d . U P A 1
H84A H 0.019891 0.368499 0.378454 0.131 Uiso 0.560(17) 1 calc R U P A 1
H84B H 0.033067 0.398920 0.317390 0.131 Uiso 0.560(17) 1 calc R U P A 1
H84C H 0.008908 0.339647 0.313110 0.131 Uiso 0.560(17) 1 calc R U P A 1
C85 C 0.0527(3) 0.3348(7) 0.7268(6) 0.108(4) Uani 1 1 d . U . . .
H85A H 0.033430 0.327984 0.741760 0.162 Uiso 1 1 calc R U . . .
H85B H 0.066720 0.326898 0.760294 0.162 Uiso 1 1 calc R U . . .
H85C H 0.056000 0.301415 0.693705 0.162 Uiso 1 1 calc R U . . .
C86 C 0.0266(3) 0.4310(9) 0.6740(6) 0.147(6) Uani 1 1 d . U . . .
H86A H 0.022999 0.405017 0.635855 0.221 Uiso 1 1 calc R U . . .
H86B H 0.027167 0.481399 0.665293 0.221 Uiso 1 1 calc R U . . .
H86C H 0.011330 0.421233 0.702242 0.221 Uiso 1 1 calc R U . . .
C87 C 0.0635(3) 0.4570(7) 0.7599(6) 0.120(5) Uani 1 1 d . U . . .
H87A H 0.047771 0.457463 0.788110 0.180 Uiso 1 1 calc R U . . .
H87B H 0.066950 0.504769 0.745231 0.180 Uiso 1 1 calc R U . . .
H87C H 0.080787 0.439218 0.781096 0.180 Uiso 1 1 calc R U . . .
C88 C 0.0504(2) 0.2955(5) 0.3402(5) 0.063(3) Uani 1 1 d . . . . .
C89 C 0.07520(18) 0.3225(4) 0.3827(4) 0.045(2) Uani 1 1 d . . . . .
C90 C 0.10282(19) 0.3363(4) 0.3616(4) 0.049(2) Uani 1 1 d . . . . .
H90 H 0.106469 0.326009 0.320158 0.059 Uiso 1 1 calc R U . . .
C91 C 0.12515(18) 0.3643(4) 0.3985(4) 0.045(2) Uani 1 1 d . . . . .
H91 H 0.143296 0.372494 0.381906 0.053 Uiso 1 1 calc R U . . .
C92 C 0.12039(16) 0.3803(4) 0.4604(3) 0.0347(18) Uani 1 1 d . . . . .
C93 C 0.09300(16) 0.3640(4) 0.4844(4) 0.0356(18) Uani 1 1 d . . . . .
C94 C 0.07031(18) 0.3369(4) 0.4457(4) 0.044(2) Uani 1 1 d . . . . .
H94 H 0.052089 0.328560 0.461760 0.052 Uiso 1 1 calc R U . . .
C95 C 0.09391(16) 0.3844(3) 0.5500(3) 0.0329(17) Uani 1 1 d . . . . .
C96 C 0.07306(17) 0.3828(4) 0.5948(4) 0.043(2) Uani 1 1 d . . . . .
H96 H 0.054783 0.363658 0.585091 0.051 Uiso 1 1 calc R U . . .
C97 C 0.07913(17) 0.4094(4) 0.6540(4) 0.046(2) Uani 1 1 d . . . . .
C98 C 0.10677(18) 0.4373(4) 0.6675(4) 0.044(2) Uani 1 1 d . . . . .
H98 H 0.110947 0.455411 0.707206 0.053 Uiso 1 1 calc R U . . .
C99 C 0.12794(17) 0.4389(4) 0.6243(3) 0.0411(19) Uani 1 1 d . . . . .
H99 H 0.146406 0.456587 0.634567 0.049 Uiso 1 1 calc R U . . .
C100 C 0.12111(16) 0.4133(3) 0.5639(3) 0.0315(17) Uani 1 1 d . . . . .
C101 C 0.16430(16) 0.4469(4) 0.5019(3) 0.0316(17) Uani 1 1 d . . . . .
C102 C 0.0555(2) 0.4076(6) 0.7035(5) 0.072(3) Uani 1 1 d . . . . .
F1 F 0.52095(10) 0.6533(3) 0.8124(2) 0.0582(13) Uani 1 1 d . . . . .
F2 F 0.52925(11) 0.6825(3) 0.9076(2) 0.0707(15) Uani 1 1 d . . . . .
F3 F 0.51304(11) 0.7605(2) 0.8430(3) 0.0702(16) Uani 1 1 d . . . . .
F4 F 0.35505(14) 0.8001(3) 0.7882(3) 0.0903(19) Uani 1 1 d . . . . .
F5 F 0.36665(15) 0.8456(3) 0.7004(3) 0.095(2) Uani 1 1 d . . . . .
F6 F 0.32947(14) 0.7769(3) 0.7056(4) 0.118(3) Uani 1 1 d . . . . .
F7 F 0.31232(11) 0.5132(3) 0.6557(2) 0.0681(15) Uani 1 1 d . . . . .
F8 F 0.31487(15) 0.6129(3) 0.7017(3) 0.100(2) Uani 1 1 d . . . . .
F9 F 0.33814(13) 0.5954(4) 0.6190(4) 0.125(3) Uani 1 1 d . . . . .
F10 F 0.2283(2) 0.6326(5) 0.2225(4) 0.157(4) Uani 1 1 d . . . . .
F11 F 0.2709(2) 0.6541(5) 0.2200(4) 0.148(4) Uani 1 1 d . . . . .
F12 F 0.2459(2) 0.7118(4) 0.2809(3) 0.159(4) Uani 1 1 d . . . . .
Ir1 Ir 0.41046(2) 0.53182(2) 0.81011(2) 0.03611(11) Uani 1 1 d . . . . .
Ir2 Ir 0.21877(2) 0.52494(2) 0.48338(2) 0.02943(10) Uani 1 1 d . . . . .
N1 N 0.38477(14) 0.5618(3) 0.8809(3) 0.0409(16) Uani 1 1 d . . . . .
N2 N 0.34114(16) 0.5441(4) 0.9362(4) 0.057(2) Uani 1 1 d . . . . .
N3 N 0.43671(15) 0.5119(3) 0.7366(3) 0.0391(16) Uani 1 1 d . . . . .
N4 N 0.47592(17) 0.4471(4) 0.6915(3) 0.0544(19) Uani 1 1 d . . . . .
N5 N 0.39315(15) 0.3076(3) 0.8371(3) 0.0436(17) Uani 1 1 d . . . . .
N6 N 0.24552(13) 0.4368(3) 0.4881(3) 0.0364(15) Uani 1 1 d . . . . .
N7 N 0.26472(18) 0.3358(4) 0.5451(5) 0.075(3) Uani 1 1 d . . . . .
N8 N 0.19747(13) 0.6216(3) 0.4809(3) 0.0330(14) Uani 1 1 d . . . . .
N9 N 0.15462(16) 0.6892(4) 0.4528(3) 0.057(2) Uani 1 1 d . . . . .
N10 N 0.13819(12) 0.4124(3) 0.5091(3) 0.0310(14) Uani 1 1 d . . . . .
S1 S 0.38068(5) 0.42993(10) 0.77191(9) 0.0442(5) Uani 1 1 d . . . . .
S2 S 0.42461(5) 0.42519(10) 0.86785(9) 0.0450(5) Uani 1 1 d . . . . .
S3 S 0.18051(4) 0.45417(10) 0.43140(8) 0.0356(4) Uani 1 1 d . . . . .
S4 S 0.18413(4) 0.48657(10) 0.56076(8) 0.0354(4) Uani 1 1 d . . . . .
C82' C 0.0626(5) 0.2215(13) 0.3070(11) 0.075(8) Uani 0.440(17) 1 d . U P A 2
H82D H 0.066136 0.185503 0.338400 0.112 Uiso 0.440(17) 1 calc R U P A 2
H82E H 0.048393 0.204324 0.276795 0.112 Uiso 0.440(17) 1 calc R U P A 2
H82F H 0.080430 0.231924 0.286767 0.112 Uiso 0.440(17) 1 calc R U P A 2
C84' C 0.0456(7) 0.3481(16) 0.2862(14) 0.096(10) Uani 0.440(17) 1 d . U P A 2
H84D H 0.029990 0.331434 0.259182 0.144 Uiso 0.440(17) 1 calc R U P A 2
H84E H 0.040843 0.394417 0.302439 0.144 Uiso 0.440(17) 1 calc R U P A 2
H84F H 0.063120 0.351499 0.263192 0.144 Uiso 0.440(17) 1 calc R U P A 2
C83' C 0.0224(6) 0.2789(17) 0.3706(13) 0.086(9) Uani 0.440(17) 1 d . U P A 2
H83D H 0.026046 0.245798 0.404299 0.129 Uiso 0.440(17) 1 calc R U P A 2
H83E H 0.014300 0.322287 0.386628 0.129 Uiso 0.440(17) 1 calc R U P A 2
H83F H 0.009011 0.257980 0.340554 0.129 Uiso 0.440(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 F6 1.325(11) . ?
C1 F5 1.349(11) . ?
C1 F4 1.366(11) . ?
C1 C2 1.480(14) . ?
C2 C3 1.376(13) . ?
C2 C7 1.406(12) . ?
C3 C4 1.365(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.424(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(11) . ?
C5 C8 1.425(11) . ?
C6 C7 1.412(11) . ?
C6 Ir1 2.029(7) . ?
C7 H7 0.9300 . ?
C8 N3 1.353(9) . ?
C8 C9 1.451(12) . ?
C9 C14 1.407(13) . ?
C9 C10 1.425(12) . ?
C10 C11 1.410(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.349(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.405(13) . ?
C13 H13 0.9300 . ?
C14 N4 1.374(11) . ?
C15 N4 1.297(10) . ?
C15 N3 1.379(11) . ?
C15 H15 0.9300 . ?
C16 F1 1.339(9) . ?
C16 F2 1.343(9) . ?
C16 F3 1.340(9) . ?
C16 C17 1.464(10) . ?
C17 C18 1.384(10) . ?
C17 C22 1.391(10) . ?
C18 C19 1.419(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.412(10) . ?
C19 Ir1 1.994(7) . ?
C20 C21 1.400(10) . ?
C20 C23 1.467(10) . ?
C21 C22 1.396(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N1 1.362(9) . ?
C23 C24 1.444(11) . ?
C24 C25 1.416(12) . ?
C24 C29 1.427(11) . ?
C25 C26 1.378(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.358(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.403(12) . ?
C28 H28 0.9300 . ?
C29 N2 1.360(11) . ?
C30 N2 1.298(10) . ?
C30 N1 1.376(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.521(9) . ?
C31 C51 1.530(10) . ?
C31 C50 1.537(10) . ?
C31 C49 1.544(10) . ?
C32 C37 1.388(10) . ?
C32 C33 1.406(9) . ?
C33 C34 1.392(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.412(9) . ?
C35 N5 1.456(9) . ?
C36 C37 1.380(9) . ?
C36 C38 1.454(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(10) . ?
C38 C43 1.408(10) . ?
C39 C40 1.380(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.391(11) . ?
C40 C45 1.538(11) . ?
C41 C42 1.397(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(11) . ?
C42 H42 0.9300 . ?
C43 N5 1.444(9) . ?
C44 N5 1.361(9) . ?
C44 S1 1.704(7) . ?
C44 S2 1.710(7) . ?
C45 C48 1.516(12) . ?
C45 C47 1.511(13) . ?
C45 C46 1.529(14) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 F12 1.284(12) . ?
C52 F10 1.297(12) . ?
C52 F11 1.309(12) . ?
C52 C53 1.465(13) . ?
C53 C58 1.397(10) . ?
C53 C54 1.400(13) . ?
C54 C55 1.370(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.420(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.426(10) . ?
C56 C59 1.458(11) . ?
C57 C58 1.390(10) . ?
C57 Ir2 2.026(7) . ?
C58 H58 0.9300 . ?
C59 N6 1.350(9) . ?
C59 C60 1.429(11) . ?
C60 C65 1.399(15) . ?
C60 C61 1.412(14) . ?
C61 C62 1.395(15) . ?
C61 H61 0.9300 . ?
C62 C63 1.38(2) . ?
C62 H62 0.9300 . ?
C63 C64 1.39(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.430(14) . ?
C64 H64 0.9300 . ?
C65 N7 1.349(14) . ?
C66 N7 1.309(11) . ?
C66 N6 1.390(10) . ?
C66 H66 0.9300 . ?
C67 F9 1.290(10) . ?
C67 F8 1.330(10) . ?
C67 F7 1.353(10) . ?
C67 C68 1.504(12) . ?
C68 C73 1.384(10) . ?
C68 C69 1.409(11) . ?
C69 C70 1.367(11) . ?
C69 H69 0.9300 . ?
C70 C71 1.414(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.412(10) . ?
C71 C74 1.447(10) . ?
C72 C73 1.400(10) . ?
C72 Ir2 2.024(7) . ?
C73 H73 0.9300 . ?
C74 N8 1.367(9) . ?
C74 C75 1.423(10) . ?
C75 C80 1.405(11) . ?
C75 C76 1.439(10) . ?
C76 C77 1.348(12) . ?
C76 H76 0.9300 . ?
C77 C78 1.420(13) . ?
C77 H77 0.9300 . ?
C78 C79 1.358(12) . ?
C78 H78 0.9300 . ?
C79 C80 1.414(11) . ?
C79 H79 0.9300 . ?
C80 N9 1.369(10) . ?
C81 N9 1.308(10) . ?
C81 N8 1.372(10) . ?
C81 H81 0.9300 . ?
C82 C88 1.43(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C88 1.50(2) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 C88 1.62(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C102 1.456(14) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 C102 1.516(15) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C102 1.553(15) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C84' 1.53(3) . ?
C88 C89 1.522(11) . ?
C88 C83' 1.49(3) . ?
C88 C82' 1.66(3) . ?
C89 C90 1.387(11) . ?
C89 C94 1.402(11) . ?
C90 C91 1.377(11) . ?
C90 H90 0.9300 . ?
C91 C92 1.385(10) . ?
C91 H91 0.9300 . ?
C92 C93 1.410(10) . ?
C92 N10 1.435(9) . ?
C93 C94 1.404(10) . ?
C93 C95 1.455(10) . ?
C94 H94 0.9300 . ?
C95 C96 1.381(10) . ?
C95 C100 1.385(10) . ?
C96 C97 1.381(11) . ?
C96 H96 0.9300 . ?
C97 C98 1.394(11) . ?
C97 C102 1.544(11) . ?
C98 C99 1.367(10) . ?
C98 H98 0.9300 . ?
C99 C100 1.404(10) . ?
C99 H99 0.9300 . ?
C100 N10 1.435(8) . ?
C101 N10 1.376(9) . ?
C101 S4 1.700(7) . ?
C101 S3 1.714(7) . ?
Ir1 N1 2.034(6) . ?
Ir1 N3 2.052(7) . ?
Ir1 S2 2.4201(19) . ?
Ir1 S1 2.4660(19) . ?
Ir2 N6 2.054(6) . ?
Ir2 N8 2.052(6) . ?
Ir2 S3 2.4378(19) . ?
Ir2 S4 2.4462(18) . ?
C82' H82D 0.9600 . ?
C82' H82E 0.9600 . ?
C82' H82F 0.9600 . ?
C84' H84D 0.9600 . ?
C84' H84E 0.9600 . ?
C84' H84F 0.9600 . ?
C83' H83D 0.9600 . ?
C83' H83E 0.9600 . ?
C83' H83F 0.9600 . ?

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
F6 C1 F5 106.5(9) . . ?
F6 C1 F4 105.0(10) . . ?
F5 C1 F4 104.7(8) . . ?
F6 C1 C2 114.0(8) . . ?
F5 C1 C2 113.1(9) . . ?
F4 C1 C2 112.8(9) . . ?
C3 C2 C7 121.3(9) . . ?
C3 C2 C1 118.5(9) . . ?
C7 C2 C1 120.2(10) . . ?
C4 C3 C2 120.3(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.6(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C8 115.4(7) . . ?
C6 C5 C4 119.6(8) . . ?
C8 C5 C4 124.5(8) . . ?
C7 C6 C5 118.5(7) . . ?
C7 C6 Ir1 127.2(7) . . ?
C5 C6 Ir1 114.1(6) . . ?
C2 C7 C6 119.6(9) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N3 C8 C5 113.1(7) . . ?
N3 C8 C9 116.9(8) . . ?
C5 C8 C9 129.9(7) . . ?
C14 C9 C10 119.7(9) . . ?
C14 C9 C8 117.8(8) . . ?
C10 C9 C8 122.4(10) . . ?
C11 C10 C9 116.5(11) . . ?
C11 C10 H10 121.8 . . ?
C9 C10 H10 121.8 . . ?
C10 C11 C12 122.1(10) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 121.0(11) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 118.9(12) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
N4 C14 C13 116.2(10) . . ?
N4 C14 C9 122.1(8) . . ?
C13 C14 C9 121.6(9) . . ?
N4 C15 N3 127.5(8) . . ?
N4 C15 H15 116.2 . . ?
N3 C15 H15 116.2 . . ?
F1 C16 F2 105.4(6) . . ?
F1 C16 F3 106.1(7) . . ?
F2 C16 F3 104.7(6) . . ?
F1 C16 C17 114.4(6) . . ?
F2 C16 C17 112.2(7) . . ?
F3 C16 C17 113.3(7) . . ?
C18 C17 C22 120.0(7) . . ?
C18 C17 C16 121.3(7) . . ?
C22 C17 C16 118.6(7) . . ?
C17 C18 C19 121.9(7) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 116.7(6) . . ?
C20 C19 Ir1 116.7(5) . . ?
C18 C19 Ir1 126.6(5) . . ?
C21 C20 C19 121.2(7) . . ?
C21 C20 C23 124.9(7) . . ?
C19 C20 C23 113.9(6) . . ?
C22 C21 C20 119.8(7) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C17 C22 C21 119.9(7) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N1 C23 C24 118.5(7) . . ?
N1 C23 C20 111.7(7) . . ?
C24 C23 C20 129.5(7) . . ?
C25 C24 C29 117.5(8) . . ?
C25 C24 C23 125.2(8) . . ?
C29 C24 C23 117.0(8) . . ?
C26 C25 C24 121.1(9) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 120.1(10) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.8(10) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 121.1(9) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
N2 C29 C28 119.2(8) . . ?
N2 C29 C24 121.5(8) . . ?
C28 C29 C24 119.3(8) . . ?
N2 C30 N1 126.5(8) . . ?
N2 C30 H30 116.8 . . ?
N1 C30 H30 116.8 . . ?
C32 C31 C51 113.1(6) . . ?
C32 C31 C50 110.1(6) . . ?
C51 C31 C50 109.4(6) . . ?
C32 C31 C49 108.2(6) . . ?
C51 C31 C49 106.8(6) . . ?
C50 C31 C49 109.2(6) . . ?
C37 C32 C33 117.0(6) . . ?
C37 C32 C31 121.2(6) . . ?
C33 C32 C31 121.8(7) . . ?
C34 C33 C32 123.4(7) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C35 C34 C33 117.8(7) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 120.5(7) . . ?
C34 C35 N5 131.4(6) . . ?
C36 C35 N5 108.1(6) . . ?
C37 C36 C35 120.0(7) . . ?
C37 C36 C38 131.7(6) . . ?
C35 C36 C38 108.2(6) . . ?
C36 C37 C32 121.3(6) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C39 C38 C43 120.0(7) . . ?
C39 C38 C36 132.1(7) . . ?
C43 C38 C36 107.9(6) . . ?
C40 C39 C38 121.8(7) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 116.7(7) . . ?
C39 C40 C45 120.9(7) . . ?
C41 C40 C45 122.4(8) . . ?
C40 C41 C42 123.9(8) . . ?
C40 C41 H41 118.0 . . ?
C42 C41 H41 118.0 . . ?
C43 C42 C41 117.8(8) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C42 C43 C38 119.8(7) . . ?
C42 C43 N5 131.3(7) . . ?
C38 C43 N5 108.9(6) . . ?
N5 C44 S1 125.3(5) . . ?
N5 C44 S2 122.5(5) . . ?
S1 C44 S2 112.2(4) . . ?
C48 C45 C47 107.9(9) . . ?
C48 C45 C46 110.4(9) . . ?
C47 C45 C46 109.6(8) . . ?
C48 C45 C40 111.9(7) . . ?
C47 C45 C40 111.7(8) . . ?
C46 C45 C40 105.3(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C31 C49 H49A 109.5 . . ?
C31 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C31 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C31 C50 H50A 109.5 . . ?
C31 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C31 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C31 C51 H51A 109.5 . . ?
C31 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C31 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F12 C52 F10 107.6(12) . . ?
F12 C52 F11 105.9(9) . . ?
F10 C52 F11 100.3(9) . . ?
F12 C52 C53 115.4(8) . . ?
F10 C52 C53 112.4(8) . . ?
F11 C52 C53 113.9(11) . . ?
C58 C53 C54 119.2(8) . . ?
C58 C53 C52 119.9(9) . . ?
C54 C53 C52 120.9(9) . . ?
C55 C54 C53 120.6(8) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 120.2(8) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.6(8) . . ?
C57 C56 C59 115.9(7) . . ?
C55 C56 C59 124.5(7) . . ?
C58 C57 C56 117.9(7) . . ?
C58 C57 Ir2 127.7(6) . . ?
C56 C57 Ir2 114.3(5) . . ?
C57 C58 C53 121.9(7) . . ?
C57 C58 H58 119.0 . . ?
C53 C58 H58 119.0 . . ?
N6 C59 C60 118.4(8) . . ?
N6 C59 C56 112.1(7) . . ?
C60 C59 C56 129.6(8) . . ?
C65 C60 C61 117.9(10) . . ?
C65 C60 C59 116.9(9) . . ?
C61 C60 C59 125.1(10) . . ?
C62 C61 C60 120.2(13) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 120.3(14) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 122.1(12) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 116.8(15) . . ?
C63 C64 H64 121.6 . . ?
C65 C64 H64 121.6 . . ?
N7 C65 C60 123.1(9) . . ?
N7 C65 C64 114.8(13) . . ?
C60 C65 C64 122.1(13) . . ?
N7 C66 N6 125.2(9) . . ?
N7 C66 H66 117.4 . . ?
N6 C66 H66 117.4 . . ?
F9 C67 F8 108.6(9) . . ?
F9 C67 F7 105.8(8) . . ?
F8 C67 F7 103.5(8) . . ?
F9 C67 C68 114.2(8) . . ?
F8 C67 C68 112.2(8) . . ?
F7 C67 C68 111.8(7) . . ?
C73 C68 C69 120.4(8) . . ?
C73 C68 C67 120.8(8) . . ?
C69 C68 C67 118.8(7) . . ?
C70 C69 C68 118.5(7) . . ?
C70 C69 H69 120.7 . . ?
C68 C69 H69 120.7 . . ?
C69 C70 C71 121.6(7) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C70 C71 C72 119.3(7) . . ?
C70 C71 C74 125.3(7) . . ?
C72 C71 C74 115.4(6) . . ?
C73 C72 C71 118.1(7) . . ?
C73 C72 Ir2 126.9(5) . . ?
C71 C72 Ir2 115.1(5) . . ?
C68 C73 C72 121.2(7) . . ?
C68 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
N8 C74 C75 117.9(7) . . ?
N8 C74 C71 112.2(6) . . ?
C75 C74 C71 129.9(7) . . ?
C80 C75 C74 118.5(7) . . ?
C80 C75 C76 117.6(7) . . ?
C74 C75 C76 123.8(7) . . ?
C77 C76 C75 119.7(9) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C78 122.6(9) . . ?
C76 C77 H77 118.7 . . ?
C78 C77 H77 118.7 . . ?
C79 C78 C77 118.3(9) . . ?
C79 C78 H78 120.9 . . ?
C77 C78 H78 120.9 . . ?
C78 C79 C80 121.0(9) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
N9 C80 C75 122.0(7) . . ?
N9 C80 C79 117.5(8) . . ?
C75 C80 C79 120.5(8) . . ?
N9 C81 N8 127.0(7) . . ?
N9 C81 H81 116.5 . . ?
N8 C81 H81 116.5 . . ?
C88 C82 H82A 109.5 . . ?
C88 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C88 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C88 C83 H83A 109.5 . . ?
C88 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C88 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C88 C84 H84A 109.5 . . ?
C88 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C88 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C102 C85 H85A 109.5 . . ?
C102 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C102 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C102 C86 H86A 109.5 . . ?
C102 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C102 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C102 C87 H87A 109.5 . . ?
C102 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C102 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C88 C83 111.7(15) . . ?
C82 C88 C89 116.2(11) . . ?
C84' C88 C89 108.9(12) . . ?
C83 C88 C89 111.4(11) . . ?
C84' C88 C83' 111.3(18) . . ?
C89 C88 C83' 116.5(13) . . ?
C82 C88 C84 105.2(14) . . ?
C83 C88 C84 103.5(14) . . ?
C89 C88 C84 107.7(9) . . ?
C84' C88 C82' 104.6(17) . . ?
C89 C88 C82' 105.8(10) . . ?
C83' C88 C82' 109.0(15) . . ?
C90 C89 C94 117.2(8) . . ?
C90 C89 C88 122.9(8) . . ?
C94 C89 C88 119.9(8) . . ?
C91 C90 C89 123.8(8) . . ?
C91 C90 H90 118.1 . . ?
C89 C90 H90 118.1 . . ?
C90 C91 C92 119.5(8) . . ?
C90 C91 H91 120.3 . . ?
C92 C91 H91 120.3 . . ?
C91 C92 C93 118.5(7) . . ?
C91 C92 N10 133.0(7) . . ?
C93 C92 N10 108.5(6) . . ?
C94 C93 C92 121.1(7) . . ?
C94 C93 C95 131.4(7) . . ?
C92 C93 C95 107.5(7) . . ?
C93 C94 C89 119.8(7) . . ?
C93 C94 H94 120.1 . . ?
C89 C94 H94 120.1 . . ?
C96 C95 C100 120.1(7) . . ?
C96 C95 C93 132.0(7) . . ?
C100 C95 C93 107.8(6) . . ?
C97 C96 C95 120.6(7) . . ?
C97 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C96 C97 C98 118.6(7) . . ?
C96 C97 C102 120.0(8) . . ?
C98 C97 C102 121.4(8) . . ?
C99 C98 C97 122.2(8) . . ?
C99 C98 H98 118.9 . . ?
C97 C98 H98 118.9 . . ?
C98 C99 C100 118.4(7) . . ?
C98 C99 H99 120.8 . . ?
C100 C99 H99 120.8 . . ?
C95 C100 C99 120.2(7) . . ?
C95 C100 N10 109.5(6) . . ?
C99 C100 N10 130.3(7) . . ?
N10 C101 S4 124.6(5) . . ?
N10 C101 S3 123.0(5) . . ?
S4 C101 S3 112.5(4) . . ?
C85 C102 C86 108.8(11) . . ?
C85 C102 C97 109.2(9) . . ?
C86 C102 C97 109.5(8) . . ?
C85 C102 C87 108.0(10) . . ?
C86 C102 C87 109.5(11) . . ?
C97 C102 C87 111.7(8) . . ?
C19 Ir1 C6 90.6(3) . . ?
C19 Ir1 N1 78.5(3) . . ?
C6 Ir1 N1 97.0(3) . . ?
C19 Ir1 N3 98.2(3) . . ?
C6 Ir1 N3 78.4(3) . . ?
N1 Ir1 N3 174.5(2) . . ?
C19 Ir1 S2 98.2(2) . . ?
C6 Ir1 S2 169.8(2) . . ?
N1 Ir1 S2 89.84(18) . . ?
N3 Ir1 S2 95.12(18) . . ?
C19 Ir1 S1 168.53(19) . . ?
C6 Ir1 S1 100.7(2) . . ?
N1 Ir1 S1 97.47(17) . . ?
N3 Ir1 S1 86.54(17) . . ?
S2 Ir1 S1 70.86(6) . . ?
C57 Ir2 C72 94.5(3) . . ?
C57 Ir2 N6 78.9(3) . . ?
C72 Ir2 N6 93.9(3) . . ?
C57 Ir2 N8 97.8(3) . . ?
C72 Ir2 N8 78.6(3) . . ?
N6 Ir2 N8 171.7(2) . . ?
C57 Ir2 S3 94.8(2) . . ?
C72 Ir2 S3 170.3(2) . . ?
N6 Ir2 S3 90.56(17) . . ?
N8 Ir2 S3 97.36(17) . . ?
C57 Ir2 S4 165.5(2) . . ?
C72 Ir2 S4 99.82(19) . . ?
N6 Ir2 S4 97.76(18) . . ?
N8 Ir2 S4 87.32(16) . . ?
S3 Ir2 S4 71.03(6) . . ?
C23 N1 C30 118.3(7) . . ?
C23 N1 Ir1 118.5(5) . . ?
C30 N1 Ir1 123.0(5) . . ?
C30 N2 C29 117.5(7) . . ?
C8 N3 C15 118.3(7) . . ?
C8 N3 Ir1 116.2(6) . . ?
C15 N3 Ir1 125.4(5) . . ?
C15 N4 C14 115.5(8) . . ?
C44 N5 C43 126.9(6) . . ?
C44 N5 C35 126.0(6) . . ?
C43 N5 C35 106.8(5) . . ?
C59 N6 C66 118.4(7) . . ?
C59 N6 Ir2 118.3(5) . . ?
C66 N6 Ir2 123.3(6) . . ?
C66 N7 C65 116.5(9) . . ?
C74 N8 C81 118.3(6) . . ?
C74 N8 Ir2 117.5(5) . . ?
C81 N8 Ir2 123.8(5) . . ?
C81 N9 C80 115.9(7) . . ?
C101 N10 C100 126.2(6) . . ?
C101 N10 C92 126.2(6) . . ?
C100 N10 C92 106.7(5) . . ?
C44 S1 Ir1 87.8(2) . . ?
C44 S2 Ir1 89.2(3) . . ?
C101 S3 Ir2 88.2(3) . . ?
C101 S4 Ir2 88.2(2) . . ?
C88 C82' H82D 109.5 . . ?
C88 C82' H82E 109.5 . . ?
H82D C82' H82E 109.5 . . ?
C88 C82' H82F 109.5 . . ?
H82D C82' H82F 109.5 . . ?
H82E C82' H82F 109.5 . . ?
C88 C84' H84D 109.5 . . ?
C88 C84' H84E 109.5 . . ?
H84D C84' H84E 109.5 . . ?
C88 C84' H84F 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
C88 C83' H83D 109.5 . . ?
C88 C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
C88 C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 109.5 . . ?

_refine_diff_density_max         2.225
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.184

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20171202zyxkwlsbenan_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1832350'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Nanjing University
China
;
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H41 F6 Ir N5 S2'
_chemical_formula_weight         1094.21

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'
F F 0.0171 0.0103 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2104(6)
_cell_length_b                   14.8349(11)
_cell_length_c                   20.6198(15)
_cell_angle_alpha                74.7250(10)
_cell_angle_beta                 79.5860(10)
_cell_angle_gamma                77.3990(10)
_cell_volume                     2344.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4758
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.71
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1090
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    3.002
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.558
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13231
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.569
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8220
_reflns_number_gt                7131
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+6.1130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8220
_refine_ls_number_parameters     687
_refine_ls_number_restraints     487
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9286(15) 1.0119(8) 0.1984(6) 0.089 Uani 1 1 d . U . . .
C2 C 0.7936(11) 0.9652(6) 0.1940(4) 0.063(2) Uani 1 1 d . U . . .
C3 C 0.6762(13) 1.0113(7) 0.1519(5) 0.085(3) Uani 1 1 d . U . . .
H3A H 0.680228 1.073068 0.126970 0.102 Uiso 1 1 calc R U . . .
C4 C 0.5542(14) 0.9671(7) 0.1466(5) 0.090(3) Uani 1 1 d . U . . .
H4A H 0.471001 1.000596 0.119662 0.108 Uiso 1 1 calc DR U . . .
C5 C 0.5478(10) 0.8698(5) 0.1809(4) 0.0560(19) Uani 1 1 d . U . . .
C6 C 0.6527(9) 0.8262(5) 0.2312(4) 0.0486(16) Uani 1 1 d . U . . .
C7 C 0.7797(10) 0.8731(5) 0.2353(4) 0.0574(19) Uani 1 1 d . U . . .
H7A H 0.856949 0.843280 0.265609 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4291(9) 0.8141(5) 0.1751(4) 0.0526(18) Uani 1 1 d . U . . .
C9 C 0.3172(10) 0.8313(6) 0.1261(4) 0.061(2) Uani 1 1 d . U . . .
C10 C 0.3043(13) 0.9021(8) 0.0672(5) 0.090(3) Uani 1 1 d . U . . .
H10A H 0.379841 0.944046 0.056024 0.108 Uiso 1 1 calc DR U . . .
C11 C 0.1889(15) 0.9144(9) 0.0249(6) 0.100(3) Uani 1 1 d . U . . .
H11A H 0.182332 0.966233 -0.012143 0.120 Uiso 1 1 calc R U . . .
C12 C 0.0861(16) 0.8539(9) 0.0357(6) 0.103(3) Uani 1 1 d . U . . .
H12A H 0.009665 0.862581 0.005419 0.124 Uiso 1 1 calc R U . . .
C13 C 0.0894(14) 0.7795(9) 0.0898(6) 0.097(3) Uani 1 1 d . U . . .
H13A H 0.014483 0.737809 0.097677 0.117 Uiso 1 1 calc R U . . .
C14 C 0.2085(12) 0.7662(7) 0.1344(5) 0.075(2) Uani 1 1 d . U . . .
C16 C 0.3203(11) 0.6742(7) 0.2286(4) 0.069(2) Uani 1 1 d . U . . .
H16A H 0.324429 0.620144 0.264002 0.083 Uiso 1 1 calc R U . . .
C17 C 0.0395(12) 0.8842(7) 0.4173(5) 0.070(2) Uani 1 1 d . U . . .
C18 C 0.2174(10) 0.8301(5) 0.4191(4) 0.0540(18) Uani 1 1 d . U . . .
C19 C 0.2909(10) 0.8151(6) 0.4766(4) 0.062(2) Uani 1 1 d . U . . .
H19A H 0.232081 0.837734 0.513735 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4552(11) 0.7652(6) 0.4782(4) 0.064(2) Uani 1 1 d . U . . .
H20A H 0.506817 0.755097 0.516712 0.077 Uiso 1 1 calc R U . . .
C21 C 0.5439(9) 0.7301(5) 0.4228(4) 0.0471(16) Uani 1 1 d . U . . .
C22 C 0.4695(9) 0.7486(5) 0.3629(3) 0.0481(16) Uani 1 1 d . U . . .
C23 C 0.3033(9) 0.7986(5) 0.3637(4) 0.0491(17) Uani 1 1 d . U . . .
H23A H 0.250037 0.810618 0.325343 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7189(9) 0.6832(5) 0.4164(4) 0.0493(17) Uani 1 1 d . U . . .
C25 C 0.8302(10) 0.6510(5) 0.4668(4) 0.0556(18) Uani 1 1 d . U . . .
C26 C 0.7808(13) 0.6368(6) 0.5379(5) 0.073(2) Uani 1 1 d . U . . .
H26A H 0.666885 0.647380 0.554535 0.088 Uiso 1 1 calc R U . . .
C27 C 0.8971(15) 0.6078(8) 0.5823(6) 0.092(3) Uani 1 1 d . U . . .
H27A H 0.862467 0.596099 0.628806 0.110 Uiso 1 1 calc R U . . .
C28 C 1.0673(14) 0.5959(7) 0.5576(5) 0.086(3) Uani 1 1 d . U . . .
H28A H 1.145148 0.583300 0.587941 0.103 Uiso 1 1 calc R U . . .
C29 C 1.1239(13) 0.6020(6) 0.4915(5) 0.077(2) Uani 1 1 d . U . . .
H29A H 1.238660 0.589832 0.476592 0.093 Uiso 1 1 calc R U . . .
C30 C 1.0033(11) 0.6278(6) 0.4446(5) 0.063(2) Uani 1 1 d . U . . .
C32 C 0.9534(10) 0.6467(6) 0.3361(4) 0.062(2) Uani 1 1 d . U . . .
C33 C 0.7248(8) 0.5097(5) 0.2590(3) 0.0446(16) Uani 1 1 d . U . . .
C34 C 0.9109(9) 0.4017(5) 0.1925(4) 0.0514(17) Uani 1 1 d . U . . .
C35 C 0.8858(13) 0.3585(7) 0.1462(5) 0.082(3) Uani 1 1 d . U . . .
H35A H 0.780732 0.343169 0.148163 0.098 Uiso 1 1 calc R U . . .
C36 C 1.0121(14) 0.3366(8) 0.0960(6) 0.094(3) Uani 1 1 d . U . . .
H36A H 0.989202 0.309637 0.063457 0.113 Uiso 1 1 calc R U . . .
C37 C 1.1718(12) 0.3539(7) 0.0930(5) 0.072(2) Uani 1 1 d . U . . .
C38 C 1.1921(11) 0.3978(7) 0.1404(5) 0.075(2) Uani 1 1 d . U . . .
H38A H 1.297257 0.412323 0.139346 0.090 Uiso 1 1 calc R U . . .
C39 C 1.0648(11) 0.4221(7) 0.1899(5) 0.070(2) Uani 1 1 d . U . . .
H39A H 1.085004 0.452125 0.221208 0.085 Uiso 1 1 calc R U . . .
C40 C 0.6836(9) 0.3455(5) 0.2794(4) 0.0502(17) Uani 1 1 d . U . . .
C41 C 0.7621(10) 0.2629(6) 0.3169(4) 0.0595(19) Uani 1 1 d . U . . .
H41A H 0.870802 0.257895 0.326216 0.071 Uiso 1 1 calc R U . . .
C42 C 0.6792(11) 0.1864(6) 0.3412(4) 0.068(2) Uani 1 1 d . U . . .
H42A H 0.734567 0.129796 0.365964 0.081 Uiso 1 1 calc R U . . .
C43 C 0.5159(11) 0.1921(6) 0.3295(4) 0.061(2) Uani 1 1 d . U . . .
C44 C 0.4391(11) 0.2780(6) 0.2929(5) 0.072(2) Uani 1 1 d . U . . .
H44A H 0.328668 0.284720 0.284954 0.086 Uiso 1 1 calc R U . . .
C45 C 0.5213(10) 0.3538(6) 0.2680(4) 0.064(2) Uani 1 1 d . U . . .
H45A H 0.466592 0.410809 0.243422 0.077 Uiso 1 1 calc R U . . .
C46 C 0.4265(13) 0.1057(7) 0.3540(5) 0.083(3) Uani 1 1 d . U . . .
C47 C 1.3167(15) 0.3286(9) 0.0373(6) 0.096 Uani 1 1 d . U . . .
C48 C 1.272(4) 0.269(2) -0.0049(15) 0.120 Uani 0.5 1 d . U P A 1
H48A H 1.258969 0.207423 0.023193 0.179 Uiso 0.5 1 calc R U P A 1
H48B H 1.169080 0.299996 -0.022901 0.179 Uiso 0.5 1 calc R U P A 1
H48C H 1.360978 0.261799 -0.041553 0.179 Uiso 0.5 1 calc R U P A 1
C49 C 1.331(4) 0.418(2) -0.0158(16) 0.133(10) Uani 0.5 1 d . U P A 1
H49A H 1.358766 0.463768 0.003653 0.199 Uiso 0.5 1 calc R U P A 1
H49B H 1.416857 0.404765 -0.051960 0.199 Uiso 0.5 1 calc R U P A 1
H49C H 1.224960 0.442962 -0.033308 0.199 Uiso 0.5 1 calc R U P A 1
C50 C 1.465(5) 0.266(3) 0.0749(19) 0.165(14) Uani 0.5 1 d . U P A 1
H50A H 1.427143 0.211983 0.106723 0.247 Uiso 0.5 1 calc R U P A 1
H50B H 1.554620 0.243792 0.042484 0.247 Uiso 0.5 1 calc R U P A 1
H50C H 1.505850 0.302229 0.098550 0.247 Uiso 0.5 1 calc R U P A 1
C51 C 0.293(2) 0.1223(13) 0.4084(10) 0.088(5) Uani 0.6 1 d . U P B 1
H51A H 0.236798 0.068707 0.423902 0.132 Uiso 0.6 1 calc R U P B 1
H51B H 0.340216 0.130980 0.445186 0.132 Uiso 0.6 1 calc R U P B 1
H51C H 0.213898 0.178270 0.392027 0.132 Uiso 0.6 1 calc R U P B 1
C52 C 0.357(3) 0.0930(16) 0.2885(11) 0.085(6) Uani 0.5 1 d . U P B 1
H52A H 0.449773 0.082197 0.254098 0.128 Uiso 0.5 1 calc R U P B 1
H52B H 0.299661 0.039692 0.301778 0.128 Uiso 0.5 1 calc R U P B 1
H52C H 0.280168 0.149442 0.271016 0.128 Uiso 0.5 1 calc R U P B 1
C53 C 0.553(2) 0.0115(10) 0.3773(10) 0.091(5) Uani 0.6 1 d . U P B 1
H53A H 0.640214 0.002303 0.340368 0.137 Uiso 0.6 1 calc R U P B 1
H53B H 0.602958 0.015678 0.414877 0.137 Uiso 0.6 1 calc R U P B 1
H53C H 0.494654 -0.041163 0.390744 0.137 Uiso 0.6 1 calc R U P B 1
C48' C 1.334(4) 0.218(2) 0.0443(18) 0.148(11) Uani 0.5 1 d . U P A 2
H48D H 1.359219 0.184655 0.088992 0.222 Uiso 0.5 1 calc R U P A 2
H48E H 1.230642 0.205176 0.036914 0.222 Uiso 0.5 1 calc R U P A 2
H48F H 1.423704 0.198396 0.011284 0.222 Uiso 0.5 1 calc R U P A 2
C49' C 1.281(6) 0.369(4) -0.030(2) 0.167(18) Uani 0.4 1 d . U P A 2
H49D H 1.167691 0.363879 -0.032673 0.250 Uiso 0.4 1 calc R U P A 2
H49E H 1.291739 0.434443 -0.042073 0.250 Uiso 0.4 1 calc R U P A 2
H49F H 1.358037 0.335369 -0.060001 0.250 Uiso 0.4 1 calc R U P A 2
C50' C 1.487(3) 0.3290(18) 0.0528(12) 0.115(7) Uani 0.6 1 d . U P A 2
H50D H 1.495105 0.299752 0.099862 0.172 Uiso 0.6 1 calc R U P A 2
H50E H 1.571438 0.294245 0.025319 0.172 Uiso 0.6 1 calc R U P A 2
H50F H 1.505141 0.393319 0.043247 0.172 Uiso 0.6 1 calc R U P A 2
C51' C 0.214(4) 0.147(2) 0.3575(19) 0.123(11) Uani 0.4 1 d . U P B 2
H51D H 0.179642 0.187766 0.388652 0.184 Uiso 0.4 1 calc R U P B 2
H51E H 0.187884 0.182210 0.313221 0.184 Uiso 0.4 1 calc R U P B 2
H51F H 0.155244 0.094403 0.372499 0.184 Uiso 0.4 1 calc R U P B 2
C53' C 0.417(5) 0.069(3) 0.4321(18) 0.132(12) Uani 0.4 1 d . U P B 2
H53D H 0.398615 0.122082 0.452749 0.198 Uiso 0.4 1 calc R U P B 2
H53E H 0.325631 0.034741 0.448750 0.198 Uiso 0.4 1 calc R U P B 2
H53F H 0.520696 0.027892 0.443250 0.198 Uiso 0.4 1 calc R U P B 2
F1 F 0.9990(10) 1.0547(6) 0.1373(4) 0.120(2) Uani 0.879(7) 1 d . U P C 1
F2 F 0.8846(11) 1.0756(7) 0.2346(5) 0.118(2) Uani 0.879(7) 1 d . U P C 1
F3 F 1.0661(10) 0.9543(6) 0.2245(4) 0.112(2) Uani 0.879(7) 1 d . U P C 1
F4 F -0.0437(11) 0.8602(8) 0.3746(6) 0.080(3) Uani 0.629(15) 1 d . U P D 1
F5 F 0.0299(16) 0.9704(8) 0.4054(9) 0.112(4) Uani 0.629(15) 1 d . U P D 1
F6 F -0.0536(13) 0.8545(10) 0.4767(6) 0.117(5) Uani 0.629(15) 1 d . U P D 1
C52' C 0.450(4) 0.053(2) 0.3102(18) 0.141(11) Uani 0.5 1 d . U P B 2
H52D H 0.391485 0.000574 0.328640 0.212 Uiso 0.5 1 calc R U P B 2
H52E H 0.408681 0.090172 0.268978 0.212 Uiso 0.5 1 calc R U P B 2
H52F H 0.568528 0.029003 0.300920 0.212 Uiso 0.5 1 calc R U P B 2
Ir1' Ir 0.6898(11) 0.6940(7) 0.2754(5) 0.050(3) Uani 0.05 1 d . . P E 2
F1' F 0.843(8) 1.116(4) 0.177(3) 0.117(4) Uani 0.121(7) 1 d . U P C 2
F2' F 0.927(8) 1.012(5) 0.272(3) 0.118(4) Uani 0.121(7) 1 d . U P C 2
F3' F 1.059(7) 0.901(4) 0.154(3) 0.119(5) Uani 0.121(7) 1 d . U P C 2
F4' F -0.063(3) 0.8418(14) 0.4185(15) 0.101(7) Uani 0.371(15) 1 d . U P D 2
F5' F 0.031(2) 0.9658(13) 0.3616(9) 0.085(6) Uani 0.371(15) 1 d . U P D 2
F6' F -0.007(2) 0.9417(14) 0.4623(10) 0.095(6) Uani 0.371(15) 1 d . U P D 2
Ir1 Ir 0.61341(6) 0.69789(3) 0.28606(2) 0.03872(13) Uani 0.95 1 d . . P E .
N1 N 0.7830(7) 0.6740(4) 0.3534(3) 0.0508(14) Uani 1 1 d . . . . .
N2 N 1.0647(8) 0.6278(5) 0.3780(4) 0.068(2) Uani 1 1 d . . . . .
N3 N 0.4326(7) 0.7313(4) 0.2237(3) 0.0523(15) Uani 1 1 d . . . . .
N4 N 0.2067(10) 0.6879(7) 0.1882(4) 0.092(3) Uani 1 1 d . . . . .
N5 N 0.7757(7) 0.4219(4) 0.2463(3) 0.0508(14) Uani 1 1 d . . . . .
S1 S 0.5856(2) 0.52931(13) 0.32847(9) 0.0485(4) Uani 1 1 d . . . . .
S2 S 0.7946(2) 0.60759(13) 0.20778(10) 0.0522(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 F2 1.306(13) . ?
C1 F1 1.342(12) . ?
C1 F3 1.360(13) . ?
C1 F2' 1.51(7) . ?
C1 C2 1.457(13) . ?
C1 F1' 1.54(6) . ?
C2 C3 1.361(13) . ?
C2 C7 1.423(11) . ?
C3 C4 1.346(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.437(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.400(10) . ?
C5 C8 1.446(11) . ?
C6 C7 1.399(10) . ?
C6 Ir1' 1.915(12) . ?
C6 Ir1 2.002(7) . ?
C7 H7A 0.9300 . ?
C8 N3 1.363(9) . ?
C8 C9 1.425(11) . ?
C9 C10 1.383(12) . ?
C9 C14 1.412(13) . ?
C10 C11 1.353(14) . ?
C10 H10A 0.9300 . ?
C11 C12 1.314(16) . ?
C11 H11A 0.9300 . ?
C12 C13 1.346(15) . ?
C12 H12A 0.9300 . ?
C13 C14 1.408(13) . ?
C13 H13A 0.9300 . ?
C14 N4 1.381(12) . ?
C16 N4 1.309(10) . ?
C16 N3 1.357(10) . ?
C16 H16A 0.9300 . ?
C17 F4' 1.15(2) . ?
C17 F5 1.224(14) . ?
C17 F6 1.344(14) . ?
C17 F4 1.362(13) . ?
C17 F6' 1.372(18) . ?
C17 F5' 1.430(19) . ?
C17 C18 1.508(12) . ?
C18 C23 1.366(10) . ?
C18 C19 1.371(11) . ?
C19 C20 1.391(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.397(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.413(10) . ?
C21 C24 1.452(10) . ?
C22 C23 1.403(10) . ?
C22 Ir1 2.009(7) . ?
C22 Ir1' 2.477(12) . ?
C23 H23A 0.9300 . ?
C24 N1 1.340(9) . ?
C24 C25 1.427(10) . ?
C25 C30 1.408(12) . ?
C25 C26 1.421(12) . ?
C26 C27 1.366(13) . ?
C26 H26A 0.9300 . ?
C27 C28 1.388(15) . ?
C27 H27A 0.9300 . ?
C28 C29 1.344(13) . ?
C28 H28A 0.9300 . ?
C29 C30 1.432(12) . ?
C29 H29A 0.9300 . ?
C30 N2 1.375(11) . ?
C32 N2 1.306(10) . ?
C32 N1 1.377(10) . ?
C33 N5 1.358(9) . ?
C33 S2 1.699(7) . ?
C33 S1 1.710(7) . ?
C34 C39 1.351(11) . ?
C34 C35 1.349(11) . ?
C34 N5 1.462(9) . ?
C35 C36 1.377(13) . ?
C35 H35A 0.9300 . ?
C36 C37 1.378(14) . ?
C36 H36A 0.9300 . ?
C37 C38 1.360(12) . ?
C37 C47 1.553(14) . ?
C38 C39 1.382(12) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.360(10) . ?
C40 C45 1.368(10) . ?
C40 N5 1.450(9) . ?
C41 C42 1.384(11) . ?
C41 H41A 0.9300 . ?
C42 C43 1.386(12) . ?
C42 H42A 0.9300 . ?
C43 C44 1.380(12) . ?
C43 C46 1.540(12) . ?
C44 C45 1.373(11) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C52' 1.31(3) . ?
C46 C51 1.449(19) . ?
C46 C53' 1.55(3) . ?
C46 C53 1.569(19) . ?
C46 C52 1.63(2) . ?
C46 C51' 1.71(3) . ?
C47 C49' 1.41(4) . ?
C47 C49 1.49(3) . ?
C47 C50' 1.49(2) . ?
C47 C48 1.53(3) . ?
C47 C50 1.56(4) . ?
C47 C48' 1.58(3) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C53' H53D 0.9600 . ?
C53' H53E 0.9600 . ?
C53' H53F 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?
Ir1' Ir1 0.621(8) . ?
Ir1' N1 1.833(12) . ?
Ir1' S2 2.086(10) . ?
Ir1' N3 2.427(11) . ?
Ir1' S1 2.657(10) . ?
Ir1 N3 2.034(6) . ?
Ir1 N1 2.054(6) . ?
Ir1 S2 2.4524(19) . ?
Ir1 S1 2.4689(18) . ?

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
F2 C1 F1 106.9(10) . . ?
F2 C1 F3 104.1(10) . . ?
F1 C1 F3 100.9(9) . . ?
F2 C1 C2 114.8(10) . . ?
F1 C1 C2 112.5(10) . . ?
F3 C1 C2 116.2(9) . . ?
F2' C1 C2 109(2) . . ?
F2' C1 F1' 96(4) . . ?
C2 C1 F1' 100(2) . . ?
C3 C2 C7 119.6(8) . . ?
C3 C2 C1 119.8(8) . . ?
C7 C2 C1 120.5(9) . . ?
C2 C3 C4 119.7(9) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 122.4(9) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C6 C5 C4 118.0(8) . . ?
C6 C5 C8 114.9(7) . . ?
C4 C5 C8 126.7(7) . . ?
C5 C6 C7 117.4(7) . . ?
C5 C6 Ir1' 125.9(6) . . ?
C7 C6 Ir1' 113.5(6) . . ?
C5 C6 Ir1 115.7(5) . . ?
C7 C6 Ir1 126.7(6) . . ?
Ir1' C6 Ir1 18.1(3) . . ?
C6 C7 C2 121.6(8) . . ?
C6 C7 H7A 119.2 . . ?
C2 C7 H7A 119.2 . . ?
N3 C8 C9 117.0(7) . . ?
N3 C8 C5 112.9(7) . . ?
C9 C8 C5 130.1(7) . . ?
C10 C9 C14 112.9(8) . . ?
C10 C9 C8 128.8(8) . . ?
C14 C9 C8 118.1(7) . . ?
C9 C10 C11 124.2(11) . . ?
C9 C10 H10A 117.9 . . ?
C11 C10 H10A 117.9 . . ?
C12 C11 C10 120.6(12) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 121.2(12) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C14 118.7(11) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
N4 C14 C13 115.7(9) . . ?
N4 C14 C9 122.2(8) . . ?
C13 C14 C9 122.0(9) . . ?
N4 C16 N3 126.1(8) . . ?
N4 C16 H16A 116.9 . . ?
N3 C16 H16A 116.9 . . ?
F5 C17 F6 109.6(12) . . ?
F5 C17 F4 111.2(11) . . ?
F6 C17 F4 100.0(10) . . ?
F4' C17 F6' 111.8(17) . . ?
F4' C17 F5' 110.2(16) . . ?
F6' C17 F5' 90.5(13) . . ?
F4' C17 C18 117.0(13) . . ?
F5 C17 C18 113.3(10) . . ?
F6 C17 C18 109.3(9) . . ?
F4 C17 C18 112.7(8) . . ?
F6' C17 C18 113.2(10) . . ?
F5' C17 C18 111.0(9) . . ?
C23 C18 C19 121.3(7) . . ?
C23 C18 C17 120.1(7) . . ?
C19 C18 C17 118.7(7) . . ?
C18 C19 C20 118.7(8) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
C21 C20 C19 121.1(7) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 120.0(7) . . ?
C20 C21 C24 126.2(7) . . ?
C22 C21 C24 113.4(6) . . ?
C23 C22 C21 117.0(6) . . ?
C23 C22 Ir1 127.1(5) . . ?
C21 C22 Ir1 115.9(5) . . ?
C23 C22 Ir1' 135.3(6) . . ?
C21 C22 Ir1' 107.4(5) . . ?
Ir1 C22 Ir1' 10.5(2) . . ?
C18 C23 C22 122.0(7) . . ?
C18 C23 H23A 119.0 . . ?
C22 C23 H23A 119.0 . . ?
N1 C24 C25 117.2(7) . . ?
N1 C24 C21 114.1(6) . . ?
C25 C24 C21 128.7(7) . . ?
C30 C25 C26 117.0(7) . . ?
C30 C25 C24 117.4(7) . . ?
C26 C25 C24 125.5(8) . . ?
C27 C26 C25 121.3(9) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C26 C27 C28 119.5(10) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C29 C28 C27 122.5(10) . . ?
C29 C28 H28A 118.8 . . ?
C27 C28 H28A 118.8 . . ?
C28 C29 C30 118.4(10) . . ?
C28 C29 H29A 120.8 . . ?
C30 C29 H29A 120.8 . . ?
N2 C30 C25 122.5(7) . . ?
N2 C30 C29 116.9(8) . . ?
C25 C30 C29 120.7(9) . . ?
N2 C32 N1 124.3(8) . . ?
N5 C33 S2 122.8(5) . . ?
N5 C33 S1 122.0(5) . . ?
S2 C33 S1 115.2(4) . . ?
C39 C34 C35 118.8(8) . . ?
C39 C34 N5 120.9(7) . . ?
C35 C34 N5 120.2(7) . . ?
C34 C35 C36 121.5(9) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C35 C36 C37 121.3(10) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C38 C37 C36 115.5(9) . . ?
C38 C37 C47 122.4(9) . . ?
C36 C37 C47 122.1(9) . . ?
C37 C38 C39 123.6(9) . . ?
C37 C38 H38A 118.2 . . ?
C39 C38 H38A 118.2 . . ?
C34 C39 C38 119.4(8) . . ?
C34 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
C41 C40 C45 120.0(7) . . ?
C41 C40 N5 120.3(7) . . ?
C45 C40 N5 119.5(7) . . ?
C40 C41 C42 119.7(8) . . ?
C40 C41 H41A 120.2 . . ?
C42 C41 H41A 120.2 . . ?
C41 C42 C43 121.7(8) . . ?
C41 C42 H42A 119.2 . . ?
C43 C42 H42A 119.2 . . ?
C44 C43 C42 116.8(8) . . ?
C44 C43 C46 121.5(8) . . ?
C42 C43 C46 121.6(8) . . ?
C45 C44 C43 121.8(8) . . ?
C45 C44 H44A 119.1 . . ?
C43 C44 H44A 119.1 . . ?
C44 C45 C40 120.0(8) . . ?
C44 C45 H45A 120.0 . . ?
C40 C45 H45A 120.0 . . ?
C52' C46 C43 113.8(17) . . ?
C51 C46 C43 109.0(10) . . ?
C52' C46 C53' 126(2) . . ?
C43 C46 C53' 110.6(15) . . ?
C51 C46 C53 111.2(13) . . ?
C43 C46 C53 111.5(10) . . ?
C51 C46 C52 112.7(14) . . ?
C43 C46 C52 106.9(10) . . ?
C53 C46 C52 105.4(13) . . ?
C52' C46 C51' 101(2) . . ?
C43 C46 C51' 107.9(13) . . ?
C53' C46 C51' 93.1(19) . . ?
C49' C47 C50' 118(2) . . ?
C49 C47 C48 99.7(19) . . ?
C49' C47 C37 115(2) . . ?
C49 C47 C37 107.0(14) . . ?
C50' C47 C37 113.6(12) . . ?
C48 C47 C37 113.3(14) . . ?
C49 C47 C50 124(2) . . ?
C48 C47 C50 106(2) . . ?
C37 C47 C50 106.6(16) . . ?
C49' C47 C48' 103(3) . . ?
C50' C47 C48' 98.6(17) . . ?
C37 C47 C48' 105.7(14) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C46 C51' H51D 109.5 . . ?
C46 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C46 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C46 C53' H53D 109.5 . . ?
C46 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C46 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C46 C52' H52D 109.5 . . ?
C46 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C46 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
Ir1 Ir1' N1 102.0(11) . . ?
Ir1 Ir1' C6 88.9(10) . . ?
N1 Ir1' C6 110.7(6) . . ?
Ir1 Ir1' S2 119.5(11) . . ?
N1 Ir1' S2 119.0(5) . . ?
C6 Ir1' S2 112.5(5) . . ?
Ir1 Ir1' N3 44.8(8) . . ?
N1 Ir1' N3 146.5(5) . . ?
C6 Ir1' N3 71.4(4) . . ?
S2 Ir1' N3 88.0(4) . . ?
Ir1 Ir1' C22 36.1(8) . . ?
N1 Ir1' C22 71.3(4) . . ?
C6 Ir1' C22 82.6(4) . . ?
S2 Ir1' C22 153.5(5) . . ?
N3 Ir1' C22 76.1(3) . . ?
Ir1 Ir1' S1 65.8(9) . . ?
N1 Ir1' S1 86.9(4) . . ?
C6 Ir1' S1 152.1(5) . . ?
S2 Ir1' S1 73.6(3) . . ?
N3 Ir1' S1 82.0(3) . . ?
C22 Ir1' S1 83.1(3) . . ?
Ir1' Ir1 C6 73.0(10) . . ?
Ir1' Ir1 C22 133.4(10) . . ?
C6 Ir1 C22 93.9(3) . . ?
Ir1' Ir1 N3 122.8(10) . . ?
C6 Ir1 N3 79.0(3) . . ?
C22 Ir1 N3 96.8(3) . . ?
Ir1' Ir1 N1 60.8(10) . . ?
C6 Ir1 N1 99.0(3) . . ?
C22 Ir1 N1 78.3(3) . . ?
N3 Ir1 N1 174.6(2) . . ?
Ir1' Ir1 S2 47.7(9) . . ?
C6 Ir1 S2 96.2(2) . . ?
C22 Ir1 S2 169.4(2) . . ?
N3 Ir1 S2 88.51(18) . . ?
N1 Ir1 S2 96.74(18) . . ?
Ir1' Ir1 S1 100.9(9) . . ?
C6 Ir1 S1 166.8(2) . . ?
C22 Ir1 S1 98.6(2) . . ?
N3 Ir1 S1 95.27(18) . . ?
N1 Ir1 S1 87.67(16) . . ?
S2 Ir1 S1 71.60(6) . . ?
C24 N1 C32 121.2(6) . . ?
C24 N1 Ir1' 133.3(6) . . ?
C32 N1 Ir1' 105.4(6) . . ?
C24 N1 Ir1 116.5(5) . . ?
C32 N1 Ir1 122.3(5) . . ?
Ir1' N1 Ir1 17.2(3) . . ?
C32 N2 C30 116.5(7) . . ?
C16 N3 C8 120.4(7) . . ?
C16 N3 Ir1 122.4(5) . . ?
C8 N3 Ir1 117.2(5) . . ?
C16 N3 Ir1' 128.3(6) . . ?
C8 N3 Ir1' 110.1(5) . . ?
Ir1 N3 Ir1' 12.4(2) . . ?
C16 N4 C14 115.7(8) . . ?
C33 N5 C40 121.4(6) . . ?
C33 N5 C34 122.5(6) . . ?
C40 N5 C34 115.6(6) . . ?
C33 S1 Ir1 86.2(2) . . ?
C33 S1 Ir1' 75.9(3) . . ?
Ir1 S1 Ir1' 13.27(19) . . ?
C33 S2 Ir1' 94.3(4) . . ?
C33 S2 Ir1 87.0(2) . . ?
Ir1' S2 Ir1 12.7(2) . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.112

