# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_Ir-dpbqx-Si-Rho
_database_code_depnum_ccdc_archive 'CCDC 2285937'
loop_
_audit_author_name
_audit_author_address
'Shunan Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-08-01 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C80 H63 Ir N8 Si), 4(F6 P), 3.5(C2 H3 N), C4 H10 O'
_chemical_formula_sum            'C171 H146.50 F24 Ir2 N19.50 O P4 Si2'
_chemical_formula_weight         3511.03
_chemical_melting_point          ?
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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2933(6)
_cell_length_b                   14.3761(6)
_cell_length_c                   20.8874(8)
_cell_angle_alpha                78.409(2)
_cell_angle_beta                 87.609(3)
_cell_angle_gamma                89.954(3)
_cell_volume                     3906.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9179
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.47
_cell_measurement_theta_min      3.43
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.229
_exptl_absorpt_coefficient_mu    4.540
_exptl_absorpt_correction_T_max  0.3164
_exptl_absorpt_correction_T_min  0.1584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1395 before and 0.0829 after correction. The Ratio of minimum to maximum transmission is 0.5006. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1775
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53314
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.483
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11683
_reflns_number_total             13307
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         13307
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+9.2623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N9) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F11A) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F12A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(F9A)=Sof(F12A)=Sof(F11A)=Sof(F10A)=1-FVAR(1)
 Sof(F11)=Sof(F10)=Sof(F9)=Sof(F12)=FVAR(1)
 Fixed Sof: O1(0.5) C82(0.75) C88(0.5) H88A(0.5) H88B(0.5) H88C(0.5) C85(0.5)
 H85A(0.5) H85B(0.5) H85C(0.5) C81(0.75) H81A(0.75) H81B(0.75) H81C(0.75)
 C87(0.5) H87A(0.5) H87B(0.5) C86(0.5) H86A(0.5) H86B(0.5) N9(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C69(H69A,H69B), C61(H61A,H61B), C62(H62A,H62B), C87(H87A,
 H87B), C86(H86A,H86B)
4.b Aromatic/amide H refined with riding coordinates:
 C74(H74), C52(H52), C9(H9), C55(H55), C59(H59), C75(H75), C50(H50), C5(H5),
 C49(H49), C67(H67), C35(H35), C24(H24), C4(H4), C26(H26), C40(H40), C11(H11),
 C16(H16), C72(H72), C3(H3), C36(H36), C2(H2), C33(H33), C28(H28), C23(H23),
 C29(H29), C44(H44), C12(H12), C20(H20), C14(H14), C46(H46), C37(H37), C38(H38),
  C13(H13), C64(H64), C27(H27), C48(H48), C22(H22), C21(H21), C45(H45), C47(H47)
4.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C), C78(H78A,H78B,
 H78C), C77(H77A,H77B,H77C), C83(H83A,H83B,H83C), C88(H88A,H88B,H88C), C85(H85A,
 H85B,H85C), C81(H81A,H81B,H81C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.84213(2) 0.76250(2) 0.62517(2) 0.02502(8) Uani 1 1 d . . . . .
P1 P 0.43955(10) 0.32866(9) 0.70025(6) 0.0328(3) Uani 1 1 d . . . . .
Si1 Si 0.48255(11) 0.31417(10) 0.96266(6) 0.0328(3) Uani 1 1 d . . . . .
P2 P 0.90032(11) 0.74656(11) 0.93689(6) 0.0398(3) Uani 1 1 d . . . . .
F3 F 0.3284(2) 0.3365(2) 0.67320(16) 0.0490(8) Uani 1 1 d . . . . .
F1 F 0.4853(3) 0.3540(3) 0.62711(16) 0.0538(9) Uani 1 1 d . . . . .
F5 F 0.5514(2) 0.3221(3) 0.72633(18) 0.0526(8) Uani 1 1 d . . . . .
N1 N 0.7245(3) 0.8524(3) 0.64014(18) 0.0268(8) Uani 1 1 d . . . . .
F4 F 0.4376(3) 0.4397(2) 0.70170(19) 0.0551(9) Uani 1 1 d . . . . .
F6 F 0.3938(3) 0.3038(3) 0.77238(15) 0.0614(10) Uani 1 1 d . . . . .
F2 F 0.4428(3) 0.2191(2) 0.69713(17) 0.0519(8) Uani 1 1 d . . . . .
N3 N 0.9705(3) 0.6870(3) 0.60994(17) 0.0256(8) Uani 1 1 d . . . . .
N5 N 0.7687(3) 0.6638(3) 0.57527(18) 0.0259(8) Uani 1 1 d . . . . .
N6 N 0.7611(3) 0.6637(3) 0.70209(18) 0.0260(8) Uani 1 1 d . . . . .
F8 F 0.9123(3) 0.6332(3) 0.95382(19) 0.0671(11) Uani 1 1 d . . . . .
N4 N 1.1292(3) 0.5803(3) 0.56870(19) 0.0300(9) Uani 1 1 d . . . . .
F7 F 0.8907(4) 0.8571(3) 0.9194(2) 0.0773(12) Uani 1 1 d . . . . .
N2 N 0.5654(3) 0.9503(3) 0.6894(2) 0.0365(10) Uani 1 1 d . . . . .
N8 N 0.2296(3) 0.6014(3) 0.9220(2) 0.0400(10) Uani 1 1 d . . . . .
C42 C 1.0863(4) 0.6474(3) 0.5280(2) 0.0285(10) Uani 1 1 d . . . . .
C53 C 0.7117(4) 0.5941(3) 0.6133(2) 0.0273(10) Uani 1 1 d . . . . .
C8 C 0.6351(4) 0.8634(3) 0.6089(2) 0.0294(10) Uani 1 1 d . . . . .
C54 C 0.7073(4) 0.5945(4) 0.6843(2) 0.0294(10) Uani 1 1 d . . . . .
C31 C 1.0120(4) 0.7106(4) 0.5485(2) 0.0288(10) Uani 1 1 d . . . . .
C74 C 0.7024(4) 0.6067(3) 0.8134(2) 0.0298(10) Uani 1 1 d . . . . .
H74 H 0.7013 0.6131 0.8578 0.036 Uiso 1 1 calc R . . . .
C25 C 0.9006(3) 0.8436(3) 0.5435(2) 0.0285(10) Uani 1 1 d . . . . .
C58 C 0.6525(4) 0.3817(4) 0.8762(2) 0.0340(11) Uani 1 1 d . . . . .
C80 C 0.4697(4) 0.2980(4) 1.0526(2) 0.0395(12) Uani 1 1 d . . . . .
H80A H 0.5004 0.3522 1.0665 0.059 Uiso 1 1 calc GR . . . .
H80B H 0.5036 0.2395 1.0728 0.059 Uiso 1 1 calc GR . . . .
H80C H 0.3981 0.2936 1.0664 0.059 Uiso 1 1 calc GR . . . .
C52 C 0.6620(4) 0.5275(4) 0.5859(2) 0.0301(10) Uani 1 1 d . . . . .
H52 H 0.6215 0.4798 0.6131 0.036 Uiso 1 1 calc R . . . .
C73 C 0.4947(4) 0.4870(4) 0.8653(2) 0.0329(11) Uani 1 1 d . . . . .
N7 N 0.8400(4) 0.1571(4) 0.9480(3) 0.0563(13) Uani 1 1 d . . . . .
C57 C 0.5943(4) 0.4618(4) 0.8477(2) 0.0325(11) Uani 1 1 d . . . . .
C34 C 1.0391(4) 0.5367(4) 0.7672(2) 0.0309(10) Uani 1 1 d . . . . .
C30 C 0.9768(4) 0.8001(4) 0.5102(2) 0.0303(10) Uani 1 1 d . . . . .
F11 F 0.9331(6) 0.7400(4) 0.8629(2) 0.075(2) Uani 0.786(10) 1 d . . P A 1
C9 C 0.6217(4) 0.8327(3) 0.5506(2) 0.0295(10) Uani 1 1 d . . . . .
H9 H 0.6748 0.8004 0.5326 0.035 Uiso 1 1 calc R . . . .
C55 C 0.6513(4) 0.5281(4) 0.7298(2) 0.0301(10) Uani 1 1 d . . . . .
H55 H 0.6146 0.4796 0.7159 0.036 Uiso 1 1 calc R . . . .
C59 C 0.7513(4) 0.3684(4) 0.8491(2) 0.0382(12) Uani 1 1 d . . . . .
H59 H 0.7778 0.4142 0.8131 0.046 Uiso 1 1 calc R . . . .
C32 C 1.0164(3) 0.6180(3) 0.6549(2) 0.0259(9) Uani 1 1 d . . . . .
C75 C 0.7565(4) 0.6702(3) 0.7660(2) 0.0278(10) Uani 1 1 d . . . . .
H75 H 0.7920 0.7204 0.7787 0.033 Uiso 1 1 calc R . . . .
C50 C 0.7320(4) 0.6010(4) 0.4818(2) 0.0311(10) Uani 1 1 d . . . . .
H50 H 0.7416 0.6051 0.4360 0.037 Uiso 1 1 calc R . . . .
C6 C 0.8432(4) 0.9009(4) 0.7089(2) 0.0312(10) Uani 1 1 d . . . . .
C68 C 0.3101(4) 0.5546(4) 0.9075(3) 0.0374(12) Uani 1 1 d . . . . .
C56 C 0.6495(4) 0.5332(4) 0.7954(2) 0.0312(10) Uani 1 1 d . . . . .
C5 C 0.8812(4) 0.9610(4) 0.7483(2) 0.0358(11) Uani 1 1 d . . . . .
H5 H 0.8373 1.0026 0.7659 0.043 Uiso 1 1 calc R . . . .
C7 C 0.7401(4) 0.9003(3) 0.6880(2) 0.0301(10) Uani 1 1 d . . . . .
C49 C 0.7783(3) 0.6653(3) 0.5114(2) 0.0261(9) Uani 1 1 d . . . . .
H49 H 0.8193 0.7133 0.4849 0.031 Uiso 1 1 calc R . . . .
C43 C 1.1154(4) 0.6529(3) 0.4570(2) 0.0307(10) Uani 1 1 d . . . . .
C67 C 0.3498(4) 0.4684(4) 0.9427(2) 0.0352(11) Uani 1 1 d . . . . .
H67 H 0.3150 0.4348 0.9811 0.042 Uiso 1 1 calc R . . . .
C35 C 1.0090(4) 0.5195(4) 0.8348(2) 0.0371(12) Uani 1 1 d . . . . .
H35 H 0.9535 0.5525 0.8493 0.044 Uiso 1 1 calc R . . . .
C41 C 1.0996(4) 0.5683(3) 0.6346(2) 0.0295(10) Uani 1 1 d . . . . .
C17 C 0.5550(4) 0.9151(4) 0.6339(2) 0.0351(11) Uani 1 1 d . . . . .
C24 C 0.6758(4) 0.9178(4) 0.8360(3) 0.0378(12) Uani 1 1 d . . . . .
H24 H 0.6952 0.8543 0.8354 0.045 Uiso 1 1 calc R . . . .
C4 C 0.9814(4) 0.9589(4) 0.7611(3) 0.0393(12) Uani 1 1 d . . . . .
H4 H 1.0069 0.9985 0.7881 0.047 Uiso 1 1 calc R . . . .
C26 C 0.8675(4) 0.9335(4) 0.5134(3) 0.0384(12) Uani 1 1 d . . . . .
H26 H 0.8171 0.9644 0.5349 0.046 Uiso 1 1 calc R . . . .
C18 C 0.6532(4) 0.9447(4) 0.7158(2) 0.0325(11) Uani 1 1 d . . . . .
C39 C 1.1237(4) 0.4875(4) 0.7462(2) 0.0331(11) Uani 1 1 d . . . . .
C51 C 0.6713(4) 0.5301(4) 0.5187(2) 0.0311(10) Uani 1 1 d . . . . .
C1 C 0.9090(4) 0.8416(3) 0.6808(2) 0.0289(10) Uani 1 1 d . . . . .
C40 C 1.1519(4) 0.5040(4) 0.6800(2) 0.0339(11) Uani 1 1 d . . . . .
H40 H 1.2076 0.4709 0.6655 0.041 Uiso 1 1 calc R . . . .
C76 C 0.6201(4) 0.4596(4) 0.4865(2) 0.0345(11) Uani 1 1 d . . . . .
H76A H 0.6709 0.4253 0.4652 0.052 Uiso 1 1 calc GR . . . .
H76B H 0.5750 0.4931 0.4538 0.052 Uiso 1 1 calc GR . . . .
H76C H 0.5809 0.4144 0.5196 0.052 Uiso 1 1 calc GR . . . .
F10 F 1.0140(4) 0.7603(4) 0.9503(4) 0.080(2) Uani 0.786(10) 1 d . . P A 1
F9 F 0.8658(7) 0.7491(5) 1.0077(2) 0.085(3) Uani 0.786(10) 1 d . . P A 1
C11 C 0.5171(4) 0.8188(4) 0.4584(3) 0.0376(12) Uani 1 1 d . . . . .
H11 H 0.5694 0.7858 0.4402 0.045 Uiso 1 1 calc R . . . .
C16 C 0.4649(4) 0.9294(4) 0.6026(3) 0.0359(11) Uani 1 1 d . . . . .
H16 H 0.4118 0.9615 0.6206 0.043 Uiso 1 1 calc R . . . .
F12 F 0.7868(5) 0.7311(4) 0.9174(4) 0.082(2) Uani 0.786(10) 1 d . . P A 1
C72 C 0.4496(4) 0.5703(4) 0.8289(2) 0.0361(11) Uani 1 1 d . . . . .
H72 H 0.4838 0.6044 0.7905 0.043 Uiso 1 1 calc R . . . .
C3 C 1.0464(4) 0.8987(4) 0.7345(2) 0.0376(12) Uani 1 1 d . . . . .
H3 H 1.1156 0.8971 0.7442 0.045 Uiso 1 1 calc R . . . .
C19 C 0.6562(4) 0.9795(4) 0.7779(2) 0.0353(11) Uani 1 1 d . . . . .
C66 C 0.4383(4) 0.4338(4) 0.9214(2) 0.0353(11) Uani 1 1 d . . . . .
C10 C 0.5312(4) 0.8487(4) 0.5182(2) 0.0330(11) Uani 1 1 d . . . . .
C65 C 0.6166(4) 0.3126(4) 0.9323(2) 0.0369(12) Uani 1 1 d . . . . .
C36 C 1.0600(5) 0.4555(4) 0.8784(2) 0.0427(13) Uani 1 1 d . . . . .
H36 H 1.0382 0.4424 0.9232 0.051 Uiso 1 1 calc R . . . .
C2 C 1.0116(4) 0.8420(4) 0.6946(2) 0.0327(11) Uani 1 1 d . . . . .
H2 H 1.0572 0.8026 0.6761 0.039 Uiso 1 1 calc R . . . .
C33 C 0.9869(4) 0.6017(3) 0.7210(2) 0.0287(10) Uani 1 1 d . . . . .
H33 H 0.9309 0.6348 0.7350 0.034 Uiso 1 1 calc R . . . .
C28 C 0.9833(4) 0.9345(4) 0.4206(3) 0.0461(14) Uani 1 1 d . . . . .
H28 H 1.0109 0.9656 0.3791 0.055 Uiso 1 1 calc R . . . .
C23 C 0.6674(5) 0.9481(4) 0.8946(3) 0.0438(13) Uani 1 1 d . . . . .
H23 H 0.6816 0.9054 0.9341 0.053 Uiso 1 1 calc R . . . .
C29 C 1.0175(4) 0.8466(4) 0.4494(2) 0.0367(12) Uani 1 1 d . . . . .
H29 H 1.0691 0.8172 0.4278 0.044 Uiso 1 1 calc R . . . .
C63 C 0.7725(5) 0.2263(4) 0.9304(3) 0.0456(13) Uani 1 1 d . . . . .
C60 C 0.8077(4) 0.2914(4) 0.8737(3) 0.0440(13) Uani 1 1 d . . . . .
C44 C 1.2096(4) 0.6866(4) 0.4330(2) 0.0358(11) Uani 1 1 d . . . . .
H44 H 1.2555 0.7070 0.4611 0.043 Uiso 1 1 calc R . . . .
C15 C 0.4513(4) 0.8973(4) 0.5450(3) 0.0359(11) Uani 1 1 d . . . . .
C71 C 0.3590(4) 0.6018(4) 0.8480(2) 0.0396(12) Uani 1 1 d . . . . .
C12 C 0.4294(4) 0.8370(4) 0.4269(3) 0.0418(13) Uani 1 1 d . . . . .
H12 H 0.4216 0.8171 0.3866 0.050 Uiso 1 1 calc R . . . .
C20 C 0.6283(6) 1.0722(5) 0.7793(3) 0.0546(17) Uani 1 1 d . . . . .
H20 H 0.6153 1.1153 0.7398 0.066 Uiso 1 1 calc R . . . .
C14 C 0.3595(4) 0.9135(4) 0.5102(3) 0.0399(12) Uani 1 1 d . . . . .
H14 H 0.3049 0.9447 0.5276 0.048 Uiso 1 1 calc R . . . .
C46 C 1.1708(5) 0.6617(5) 0.3271(3) 0.0507(15) Uani 1 1 d . . . . .
H46 H 1.1896 0.6655 0.2823 0.061 Uiso 1 1 calc R . . . .
C79 C 0.4104(5) 0.2203(4) 0.9340(3) 0.0418(13) Uani 1 1 d . . . . .
H79A H 0.4384 0.1579 0.9521 0.063 Uiso 1 1 calc GR . . . .
H79B H 0.4153 0.2314 0.8862 0.063 Uiso 1 1 calc GR . . . .
H79C H 0.3396 0.2221 0.9488 0.063 Uiso 1 1 calc GR . . . .
C37 C 1.1445(4) 0.4085(4) 0.8581(3) 0.0434(13) Uani 1 1 d . . . . .
H37 H 1.1802 0.3659 0.8898 0.052 Uiso 1 1 calc R . . . .
C38 C 1.1760(4) 0.4225(4) 0.7947(3) 0.0415(13) Uani 1 1 d . . . . .
H38 H 1.2328 0.3893 0.7821 0.050 Uiso 1 1 calc R . . . .
C13 C 0.3504(4) 0.8847(4) 0.4531(3) 0.0418(13) Uani 1 1 d . . . . .
H13 H 0.2898 0.8968 0.4303 0.050 Uiso 1 1 calc R . . . .
C64 C 0.6761(4) 0.2384(4) 0.9594(3) 0.0423(13) Uani 1 1 d . . . . .
H64 H 0.6528 0.1950 0.9976 0.051 Uiso 1 1 calc R . . . .
C27 C 0.9078(4) 0.9782(4) 0.4524(3) 0.0482(15) Uani 1 1 d . . . . .
H27 H 0.8838 1.0389 0.4322 0.058 Uiso 1 1 calc R . . . .
C70 C 0.2951(5) 0.6848(5) 0.8201(3) 0.0525(16) Uani 1 1 d . . . . .
H70A H 0.2632 0.6747 0.7800 0.063 Uiso 1 1 calc R . . . .
H70B H 0.3357 0.7441 0.8094 0.063 Uiso 1 1 calc R . . . .
C48 C 1.0496(5) 0.6231(5) 0.4161(3) 0.0481(15) Uani 1 1 d . . . . .
H48 H 0.9848 0.5997 0.4326 0.058 Uiso 1 1 calc R . . . .
C22 C 0.6390(5) 1.0389(5) 0.8961(3) 0.0512(15) Uani 1 1 d . . . . .
H22 H 0.6325 1.0589 0.9367 0.061 Uiso 1 1 calc R . . . .
C21 C 0.6194(6) 1.1021(5) 0.8384(3) 0.063(2) Uani 1 1 d . . . . .
H21 H 0.5999 1.1654 0.8394 0.075 Uiso 1 1 calc R . . . .
C45 C 1.2371(5) 0.6907(4) 0.3674(3) 0.0444(13) Uani 1 1 d . . . . .
H45 H 1.3020 0.7136 0.3508 0.053 Uiso 1 1 calc R . . . .
C78 C 0.1670(5) 0.5794(5) 0.9824(3) 0.0477(14) Uani 1 1 d . . . . .
H78A H 0.1708 0.5113 1.0011 0.072 Uiso 1 1 calc GR . . . .
H78B H 0.0970 0.5964 0.9729 0.072 Uiso 1 1 calc GR . . . .
H78C H 0.1913 0.6157 1.0138 0.072 Uiso 1 1 calc GR . . . .
C47 C 1.0776(6) 0.6272(5) 0.3506(3) 0.0609(18) Uani 1 1 d . . . . .
H47 H 1.0323 0.6062 0.3224 0.073 Uiso 1 1 calc R . . . .
C69 C 0.2161(5) 0.6892(5) 0.8744(3) 0.0509(15) Uani 1 1 d . . . . .
H69A H 0.2275 0.7452 0.8942 0.061 Uiso 1 1 calc R . . . .
H69B H 0.1475 0.6924 0.8575 0.061 Uiso 1 1 calc R . . . .
C84 C 0.3104(6) 0.7203(5) 0.6358(3) 0.0550(16) Uani 1 1 d . . . . .
C77 C 0.8344(6) 0.0789(6) 1.0039(4) 0.072(2) Uani 1 1 d . . . . .
H77A H 0.8913 0.0828 1.0316 0.107 Uiso 1 1 calc GR . . . .
H77B H 0.8370 0.0186 0.9888 0.107 Uiso 1 1 calc GR . . . .
H77C H 0.7712 0.0823 1.0291 0.107 Uiso 1 1 calc GR . . . .
N10 N 0.2337(5) 0.7565(5) 0.6272(4) 0.081(2) Uani 1 1 d . . . . .
C61 C 0.9072(5) 0.2581(5) 0.8525(4) 0.0615(18) Uani 1 1 d . . . . .
H61A H 0.9600 0.3069 0.8517 0.074 Uiso 1 1 calc R . . . .
H61B H 0.9046 0.2430 0.8084 0.074 Uiso 1 1 calc R . . . .
C62 C 0.9274(6) 0.1700(6) 0.9032(4) 0.068(2) Uani 1 1 d . . . . .
H62A H 0.9364 0.1143 0.8824 0.082 Uiso 1 1 calc R . . . .
H62B H 0.9890 0.1785 0.9266 0.082 Uiso 1 1 calc R . . . .
C83 C 0.4062(6) 0.6736(5) 0.6463(4) 0.0622(18) Uani 1 1 d . . . . .
H83A H 0.4411 0.6737 0.6040 0.093 Uiso 1 1 calc GR . . . .
H83B H 0.3953 0.6079 0.6698 0.093 Uiso 1 1 calc GR . . . .
H83C H 0.4474 0.7074 0.6723 0.093 Uiso 1 1 calc GR . . . .
O1 O 1.1881(6) 0.1212(7) 0.7462(5) 0.056(2) Uani 0.5 1 d . . P . .
C82 C 0.3764(8) 0.9544(8) 0.8450(5) 0.071(3) Uani 0.75 1 d . U P . .
C88 C 1.2433(10) 0.1043(11) 0.6405(6) 0.056(3) Uani 0.5 1 d . . P . .
H88A H 1.2321 0.1290 0.5941 0.084 Uiso 0.5 1 calc GR . P . .
H88B H 1.2289 0.0360 0.6510 0.084 Uiso 0.5 1 calc GR . P . .
H88C H 1.3136 0.1155 0.6494 0.084 Uiso 0.5 1 calc GR . P . .
C85 C 1.1723(9) 0.1403(11) 0.8510(8) 0.064(4) Uani 0.5 1 d . U P . .
H85A H 1.2452 0.1491 0.8528 0.096 Uiso 0.5 1 calc GR . P . .
H85B H 1.1551 0.0730 0.8662 0.096 Uiso 0.5 1 calc GR . P . .
H85C H 1.1371 0.1779 0.8791 0.096 Uiso 0.5 1 calc GR . P . .
C81 C 0.3787(10) 1.0191(11) 0.7886(6) 0.099(4) Uani 0.75 1 d . U P . .
H81A H 0.4340 1.0046 0.7598 0.148 Uiso 0.75 1 calc GR . P . .
H81B H 0.3889 1.0825 0.7978 0.148 Uiso 0.75 1 calc GR . P . .
H81C H 0.3147 1.0171 0.7672 0.148 Uiso 0.75 1 calc GR . P . .
C87 C 1.1719(10) 0.1562(10) 0.6835(8) 0.064(4) Uani 0.5 1 d . . P . .
H87A H 1.1860 0.2253 0.6732 0.077 Uiso 0.5 1 calc R . P . .
H87B H 1.1008 0.1458 0.6744 0.077 Uiso 0.5 1 calc R . P . .
C86 C 1.1437(10) 0.1695(10) 0.7877(7) 0.053(3) Uani 0.5 1 d . U P . .
H86A H 1.0698 0.1621 0.7866 0.064 Uiso 0.5 1 calc R . P . .
H86B H 1.1602 0.2378 0.7730 0.064 Uiso 0.5 1 calc R . P . .
N9 N 0.3792(10) 0.9064(10) 0.8930(7) 0.134(5) Uani 0.75 1 d . U P . .
F9A F 0.9650(16) 0.7385(16) 1.0066(10) 0.071(7) Uani 0.214(10) 1 d . . P A 2
F12A F 0.8030(19) 0.7301(17) 0.9856(12) 0.076(7) Uani 0.214(10) 1 d . U P A 2
F11A F 0.8451(19) 0.7595(15) 0.8774(10) 0.065(6) Uani 0.214(10) 1 d . U P A 2
F10A F 0.9946(18) 0.7609(17) 0.8943(12) 0.074(7) Uani 0.214(10) 1 d . 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
Ir1 N1 2.081(4) . ?
Ir1 N3 2.070(4) . ?
Ir1 N5 2.176(4) . ?
Ir1 N6 2.168(4) . ?
Ir1 C25 1.992(5) . ?
Ir1 C1 2.013(5) . ?
P1 F3 1.600(3) . ?
P1 F1 1.592(3) . ?
P1 F5 1.601(4) . ?
P1 F4 1.603(4) . ?
P1 F6 1.573(3) . ?
P1 F2 1.589(4) . ?
Si1 C80 1.847(5) . ?
Si1 C66 1.868(6) . ?
Si1 C65 1.868(6) . ?
Si1 C79 1.864(6) . ?
P2 F8 1.606(4) . ?
P2 F7 1.564(4) . ?
P2 F11 1.610(5) . ?
P2 F10 1.568(5) . ?
P2 F9 1.537(5) . ?
P2 F12 1.607(6) . ?
P2 F9A 1.706(18) . ?
P2 F12A 1.60(2) . ?
P2 F11A 1.449(17) . ?
P2 F10A 1.50(2) . ?
N1 C8 1.373(6) . ?
N1 C7 1.346(6) . ?
N3 C31 1.354(6) . ?
N3 C32 1.381(6) . ?
N5 C53 1.356(6) . ?
N5 C49 1.331(6) . ?
N6 C54 1.346(6) . ?
N6 C75 1.355(6) . ?
N4 C42 1.299(6) . ?
N4 C41 1.392(6) . ?
N2 C17 1.367(7) . ?
N2 C18 1.307(7) . ?
N8 C68 1.321(7) . ?
N8 C78 1.463(7) . ?
N8 C69 1.456(7) . ?
C42 C31 1.451(7) . ?
C42 C43 1.503(6) . ?
C53 C54 1.483(6) . ?
C53 C52 1.390(7) . ?
C8 C9 1.394(7) . ?
C8 C17 1.437(7) . ?
C54 C55 1.395(7) . ?
C31 C30 1.459(7) . ?
C74 C75 1.382(7) . ?
C74 C56 1.391(7) . ?
C25 C30 1.421(7) . ?
C25 C26 1.396(7) . ?
C58 C57 1.428(8) . ?
C58 C59 1.437(7) . ?
C58 C65 1.439(7) . ?
C52 C51 1.397(7) . ?
C73 C57 1.425(8) . ?
C73 C72 1.429(7) . ?
C73 C66 1.446(7) . ?
N7 C63 1.346(8) . ?
N7 C77 1.448(9) . ?
N7 C62 1.449(9) . ?
C57 C56 1.506(7) . ?
C34 C35 1.424(7) . ?
C34 C39 1.428(7) . ?
C34 C33 1.406(7) . ?
C30 C29 1.399(7) . ?
C9 C10 1.402(7) . ?
C55 C56 1.384(6) . ?
C59 C60 1.361(8) . ?
C32 C41 1.412(7) . ?
C32 C33 1.394(6) . ?
C50 C49 1.369(7) . ?
C50 C51 1.385(7) . ?
C6 C5 1.415(7) . ?
C6 C7 1.455(7) . ?
C6 C1 1.412(7) . ?
C68 C67 1.421(8) . ?
C68 C71 1.423(7) . ?
C5 C4 1.369(8) . ?
C7 C18 1.473(7) . ?
C43 C44 1.380(7) . ?
C43 C48 1.374(8) . ?
C67 C66 1.369(8) . ?
C35 C36 1.361(8) . ?
C41 C40 1.392(7) . ?
C17 C16 1.384(8) . ?
C24 C19 1.386(7) . ?
C24 C23 1.379(8) . ?
C4 C3 1.398(8) . ?
C26 C27 1.393(7) . ?
C18 C19 1.484(7) . ?
C39 C40 1.391(7) . ?
C39 C38 1.435(7) . ?
C51 C76 1.501(7) . ?
C1 C2 1.406(7) . ?
C11 C10 1.419(7) . ?
C11 C12 1.362(8) . ?
C16 C15 1.390(8) . ?
C72 C71 1.358(8) . ?
C3 C2 1.371(7) . ?
C19 C20 1.389(8) . ?
C10 C15 1.426(7) . ?
C65 C64 1.370(8) . ?
C36 C37 1.403(9) . ?
C28 C29 1.371(8) . ?
C28 C27 1.399(8) . ?
C23 C22 1.365(9) . ?
C63 C60 1.416(8) . ?
C63 C64 1.420(8) . ?
C60 C61 1.486(9) . ?
C44 C45 1.392(7) . ?
C15 C14 1.442(7) . ?
C71 C70 1.499(8) . ?
C12 C13 1.407(8) . ?
C20 C21 1.385(8) . ?
C14 C13 1.348(8) . ?
C46 C45 1.365(9) . ?
C46 C47 1.369(10) . ?
C37 C38 1.348(8) . ?
C70 C69 1.525(8) . ?
C48 C47 1.393(8) . ?
C22 C21 1.390(9) . ?
C84 N10 1.150(10) . ?
C84 C83 1.444(10) . ?
C61 C62 1.511(11) . ?
O1 C87 1.330(17) . ?
O1 C86 1.335(15) . ?
C82 C81 1.346(16) . ?
C82 N9 1.099(14) . ?
C88 C87 1.57(2) . ?
C85 C86 1.37(2) . ?

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
N1 Ir1 N5 101.94(15) . . ?
N1 Ir1 N6 82.84(15) . . ?
N3 Ir1 N1 173.09(15) . . ?
N3 Ir1 N5 84.11(15) . . ?
N3 Ir1 N6 102.11(15) . . ?
N6 Ir1 N5 75.07(14) . . ?
C25 Ir1 N1 96.78(17) . . ?
C25 Ir1 N3 79.25(17) . . ?
C25 Ir1 N5 94.75(17) . . ?
C25 Ir1 N6 169.43(17) . . ?
C25 Ir1 C1 91.52(19) . . ?
C1 Ir1 N1 79.67(18) . . ?
C1 Ir1 N3 94.70(18) . . ?
C1 Ir1 N5 173.28(15) . . ?
C1 Ir1 N6 98.78(16) . . ?
F3 P1 F5 179.1(2) . . ?
F3 P1 F4 89.6(2) . . ?
F1 P1 F3 89.8(2) . . ?
F1 P1 F5 89.4(2) . . ?
F1 P1 F4 89.2(2) . . ?
F5 P1 F4 89.9(2) . . ?
F6 P1 F3 89.93(19) . . ?
F6 P1 F1 179.7(2) . . ?
F6 P1 F5 90.9(2) . . ?
F6 P1 F4 90.7(2) . . ?
F6 P1 F2 90.6(2) . . ?
F2 P1 F3 90.51(19) . . ?
F2 P1 F1 89.41(19) . . ?
F2 P1 F5 89.94(19) . . ?
F2 P1 F4 178.6(2) . . ?
C80 Si1 C66 111.6(2) . . ?
C80 Si1 C65 112.6(2) . . ?
C80 Si1 C79 110.3(3) . . ?
C65 Si1 C66 103.3(2) . . ?
C79 Si1 C66 109.6(3) . . ?
C79 Si1 C65 109.2(3) . . ?
F8 P2 F11 86.2(3) . . ?
F8 P2 F12 88.4(3) . . ?
F8 P2 F9A 82.1(8) . . ?
F7 P2 F8 178.8(3) . . ?
F7 P2 F11 92.9(3) . . ?
F7 P2 F10 88.4(3) . . ?
F7 P2 F12 92.3(3) . . ?
F7 P2 F9A 98.0(8) . . ?
F7 P2 F12A 95.2(9) . . ?
F10 P2 F8 90.9(3) . . ?
F10 P2 F11 88.9(4) . . ?
F10 P2 F12 175.3(4) . . ?
F9 P2 F8 92.0(3) . . ?
F9 P2 F7 88.9(3) . . ?
F9 P2 F11 177.5(4) . . ?
F9 P2 F10 93.0(4) . . ?
F9 P2 F12 91.7(4) . . ?
F12 P2 F11 86.5(4) . . ?
F12A P2 F8 86.0(9) . . ?
F12A P2 F9A 84.5(13) . . ?
F11A P2 F8 101.3(8) . . ?
F11A P2 F7 78.6(8) . . ?
F11A P2 F9A 176.5(11) . . ?
F11A P2 F12A 95.6(15) . . ?
F11A P2 F10A 87.3(14) . . ?
F10A P2 F8 93.2(9) . . ?
F10A P2 F7 85.6(9) . . ?
F10A P2 F9A 92.6(13) . . ?
F10A P2 F12A 177.1(14) . . ?
C8 N1 Ir1 127.1(3) . . ?
C7 N1 Ir1 113.5(3) . . ?
C7 N1 C8 119.3(4) . . ?
C31 N3 Ir1 114.0(3) . . ?
C31 N3 C32 118.7(4) . . ?
C32 N3 Ir1 127.3(3) . . ?
C53 N5 Ir1 116.5(3) . . ?
C49 N5 Ir1 125.0(3) . . ?
C49 N5 C53 118.4(4) . . ?
C54 N6 Ir1 117.4(3) . . ?
C54 N6 C75 118.0(4) . . ?
C75 N6 Ir1 124.5(3) . . ?
C42 N4 C41 117.5(4) . . ?
C18 N2 C17 118.6(4) . . ?
C68 N8 C78 126.3(5) . . ?
C68 N8 C69 112.2(4) . . ?
C69 N8 C78 121.0(5) . . ?
N4 C42 C31 123.1(4) . . ?
N4 C42 C43 115.4(4) . . ?
C31 C42 C43 121.5(4) . . ?
N5 C53 C54 115.6(4) . . ?
N5 C53 C52 120.8(4) . . ?
C52 C53 C54 123.6(4) . . ?
N1 C8 C9 122.2(4) . . ?
N1 C8 C17 119.3(4) . . ?
C9 C8 C17 118.3(4) . . ?
N6 C54 C53 115.4(4) . . ?
N6 C54 C55 121.9(4) . . ?
C55 C54 C53 122.7(4) . . ?
N3 C31 C42 118.1(4) . . ?
N3 C31 C30 114.8(4) . . ?
C42 C31 C30 127.1(4) . . ?
C75 C74 C56 119.3(4) . . ?
C30 C25 Ir1 115.1(3) . . ?
C26 C25 Ir1 126.6(4) . . ?
C26 C25 C30 118.0(4) . . ?
C57 C58 C59 119.8(5) . . ?
C57 C58 C65 122.6(5) . . ?
C59 C58 C65 117.6(5) . . ?
C53 C52 C51 120.6(4) . . ?
C57 C73 C72 119.8(4) . . ?
C57 C73 C66 122.3(5) . . ?
C72 C73 C66 117.8(5) . . ?
C63 N7 C77 128.3(6) . . ?
C63 N7 C62 110.9(6) . . ?
C77 N7 C62 120.8(6) . . ?
C58 C57 C56 115.0(4) . . ?
C73 C57 C58 129.1(4) . . ?
C73 C57 C56 115.8(5) . . ?
C35 C34 C39 119.4(4) . . ?
C33 C34 C35 120.9(5) . . ?
C33 C34 C39 119.7(4) . . ?
C25 C30 C31 113.4(4) . . ?
C29 C30 C31 125.8(5) . . ?
C29 C30 C25 120.5(5) . . ?
C8 C9 C10 121.1(5) . . ?
C56 C55 C54 119.8(5) . . ?
C60 C59 C58 121.4(5) . . ?
N3 C32 C41 119.7(4) . . ?
N3 C32 C33 120.9(4) . . ?
C33 C32 C41 119.2(4) . . ?
N6 C75 C74 122.7(5) . . ?
C49 C50 C51 120.0(4) . . ?
C5 C6 C7 125.4(5) . . ?
C1 C6 C5 120.1(5) . . ?
C1 C6 C7 114.2(4) . . ?
N8 C68 C67 128.9(5) . . ?
N8 C68 C71 111.1(5) . . ?
C67 C68 C71 120.0(5) . . ?
C74 C56 C57 118.9(4) . . ?
C55 C56 C74 118.2(4) . . ?
C55 C56 C57 122.9(4) . . ?
C4 C5 C6 119.8(5) . . ?
N1 C7 C6 115.7(4) . . ?
N1 C7 C18 118.5(4) . . ?
C6 C7 C18 125.8(4) . . ?
N5 C49 C50 123.3(4) . . ?
C44 C43 C42 119.7(5) . . ?
C48 C43 C42 120.5(5) . . ?
C48 C43 C44 119.7(5) . . ?
C66 C67 C68 120.0(5) . . ?
C36 C35 C34 119.8(5) . . ?
N4 C41 C32 120.8(4) . . ?
C40 C41 N4 118.5(4) . . ?
C40 C41 C32 120.6(4) . . ?
N2 C17 C8 121.0(5) . . ?
N2 C17 C16 118.4(5) . . ?
C16 C17 C8 120.6(5) . . ?
C23 C24 C19 120.4(5) . . ?
C5 C4 C3 120.2(5) . . ?
C27 C26 C25 120.7(5) . . ?
N2 C18 C7 121.9(4) . . ?
N2 C18 C19 115.0(4) . . ?
C7 C18 C19 123.0(5) . . ?
C34 C39 C38 118.2(5) . . ?
C40 C39 C34 119.1(4) . . ?
C40 C39 C38 122.7(5) . . ?
C52 C51 C76 122.9(5) . . ?
C50 C51 C52 116.8(5) . . ?
C50 C51 C76 120.3(4) . . ?
C6 C1 Ir1 114.6(4) . . ?
C2 C1 Ir1 126.9(4) . . ?
C2 C1 C6 118.5(5) . . ?
C39 C40 C41 120.8(5) . . ?
C12 C11 C10 120.7(5) . . ?
C17 C16 C15 120.8(5) . . ?
C71 C72 C73 121.6(5) . . ?
C2 C3 C4 121.0(5) . . ?
C24 C19 C18 120.6(5) . . ?
C24 C19 C20 119.3(5) . . ?
C20 C19 C18 119.8(5) . . ?
C73 C66 Si1 120.0(4) . . ?
C67 C66 Si1 119.5(4) . . ?
C67 C66 C73 120.4(5) . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 C15 119.7(5) . . ?
C11 C10 C15 118.7(5) . . ?
C58 C65 Si1 120.2(4) . . ?
C64 C65 Si1 118.6(4) . . ?
C64 C65 C58 120.8(5) . . ?
C35 C36 C37 120.8(5) . . ?
C3 C2 C1 120.4(5) . . ?
C32 C33 C34 120.6(4) . . ?
C29 C28 C27 119.9(5) . . ?
C22 C23 C24 120.4(5) . . ?
C28 C29 C30 120.4(5) . . ?
N7 C63 C60 110.8(5) . . ?
N7 C63 C64 129.1(6) . . ?
C60 C63 C64 120.1(5) . . ?
C59 C60 C63 119.9(5) . . ?
C59 C60 C61 132.0(6) . . ?
C63 C60 C61 108.1(5) . . ?
C43 C44 C45 119.8(5) . . ?
C16 C15 C10 119.4(5) . . ?
C16 C15 C14 122.1(5) . . ?
C10 C15 C14 118.4(5) . . ?
C68 C71 C70 107.3(5) . . ?
C72 C71 C68 119.7(5) . . ?
C72 C71 C70 133.0(5) . . ?
C11 C12 C13 120.9(5) . . ?
C21 C20 C19 120.1(5) . . ?
C13 C14 C15 120.5(5) . . ?
C45 C46 C47 120.7(5) . . ?
C38 C37 C36 121.5(5) . . ?
C37 C38 C39 120.1(5) . . ?
C14 C13 C12 120.8(5) . . ?
C65 C64 C63 120.1(5) . . ?
C26 C27 C28 120.5(5) . . ?
C71 C70 C69 104.1(5) . . ?
C43 C48 C47 120.2(6) . . ?
C23 C22 C21 120.2(5) . . ?
C20 C21 C22 119.6(6) . . ?
C46 C45 C44 119.9(5) . . ?
C46 C47 C48 119.6(6) . . ?
N8 C69 C70 104.3(5) . . ?
N10 C84 C83 179.2(9) . . ?
C60 C61 C62 104.3(6) . . ?
N7 C62 C61 105.8(6) . . ?
C87 O1 C86 114.3(12) . . ?
N9 C82 C81 174.4(18) . . ?
O1 C87 C88 108.4(12) . . ?
O1 C86 C85 113.2(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ir-dtbqx-Si-Rho
_database_code_depnum_ccdc_archive 'CCDC 2285938'
loop_
_audit_author_name
_audit_author_address
'Shunan Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-08-01 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H55 Ir N8 S4 Si, 2(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C80 H67 F12 Ir N12 P2 S4 Si'
_chemical_formula_weight         1834.92
_chemical_melting_point          ?
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4828(8)
_cell_length_b                   15.5330(10)
_cell_length_c                   21.1629(14)
_cell_angle_alpha                110.147(4)
_cell_angle_beta                 90.642(4)
_cell_angle_gamma                92.296(4)
_cell_volume                     3847.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.31
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    5.629
_exptl_absorpt_correction_T_max  0.3165
_exptl_absorpt_correction_T_min  0.1809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1127 before and 0.0769 after correction. The Ratio of minimum to maximum transmission is 0.5716. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53245
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        65.426
_diffrn_reflns_theta_max         65.426
_diffrn_reflns_theta_min         3.034
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10925
_reflns_number_total             12973
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         12973
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+25.3076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C77) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
3.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C61(H61A,H61B), C62(H62A,H62B)
3.b Aromatic/amide H refined with riding coordinates:
 C66(H66), C67(H67), C14(H14), C59(H59), C42(H42), C47(H47), C7(H7), C27(H27),
 C64(H64), C41(H41), C9(H9), C44(H44), C56(H56), C2(H2), C10(H10), C12(H12),
 C51(H51), C38(H38), C23(H23), C22(H22), C18(H18), C39(H39), C40(H40), C30(H30),
  C11(H11), C32(H32), C34(H34), C3(H3), C19(H19), C31(H31), C29(H29), C20(H20)
3.c Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C70(H70A,H70B,H70C), C69(H69A,H69B,
 H69C), C72(H72A,H72B,H72C), C79(H79A,H79B,H79C), C73(H73A,H73B,H73C), C75(H75A,
 H75B,H75C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.83891(2) 0.75344(2) 0.72714(2) 0.02303(8) Uani 1 1 d . . . . .
S3 S 0.92289(13) 0.94277(11) 0.93523(8) 0.0333(3) Uani 1 1 d . . . . .
P2 P 0.90304(13) 0.73491(11) 1.02860(8) 0.0315(4) Uani 1 1 d . . . . .
Si1 Si 0.47964(13) 0.30428(11) 0.88102(9) 0.0263(3) Uani 1 1 d . . . . .
S4 S 0.62021(14) 1.07893(11) 1.00514(8) 0.0376(4) Uani 1 1 d . . . . .
P1 P 0.42790(14) 0.31925(12) 0.62062(9) 0.0352(4) Uani 1 1 d . . . . .
S1 S 1.01687(15) 0.84783(12) 0.57973(9) 0.0416(4) Uani 1 1 d . . . . .
S2 S 1.03995(19) 0.59964(17) 0.45961(10) 0.0589(6) Uani 1 1 d . . . . .
F1 F 0.3021(3) 0.3205(3) 0.6058(2) 0.0493(10) Uani 1 1 d . . . . .
F4 F 0.5543(3) 0.3201(3) 0.6345(2) 0.0497(11) Uani 1 1 d . . . . .
F3 F 0.4039(4) 0.3024(4) 0.6883(2) 0.0605(13) Uani 1 1 d . . . . .
F5 F 0.4288(3) 0.4282(3) 0.6598(2) 0.0524(11) Uani 1 1 d . . . . .
F6 F 0.4527(4) 0.3397(3) 0.5532(2) 0.0569(12) Uani 1 1 d . . . . .
N3 N 0.7234(4) 0.8458(3) 0.7745(2) 0.0262(11) Uani 1 1 d . . . . .
F11 F 0.8961(4) 0.8413(3) 1.0630(3) 0.0685(15) Uani 1 1 d . . . . .
F2 F 0.4263(4) 0.2120(3) 0.5807(2) 0.0556(11) Uani 1 1 d . . . . .
N6 N 0.7569(4) 0.6568(3) 0.7647(2) 0.0226(10) Uani 1 1 d . . . . .
N1 N 0.9726(4) 0.6819(3) 0.6864(2) 0.0249(11) Uani 1 1 d . . . . .
F7 F 0.7885(4) 0.7314(4) 0.9934(3) 0.0747(16) Uani 1 1 d . . . . .
N5 N 0.7572(4) 0.6566(3) 0.6396(2) 0.0255(11) Uani 1 1 d . . . . .
F8 F 0.9094(5) 0.6265(3) 0.9930(3) 0.0715(15) Uani 1 1 d . . . . .
F10 F 1.0161(4) 0.7357(4) 1.0623(3) 0.0739(16) Uani 1 1 d . . . . .
N7 N 0.2367(4) 0.5906(4) 0.9733(3) 0.0350(13) Uani 1 1 d . . . . .
F12 F 0.9533(5) 0.7428(4) 0.9625(3) 0.0881(19) Uani 1 1 d . . . . .
N4 N 0.5857(4) 0.9783(3) 0.8559(3) 0.0305(12) Uani 1 1 d . . . . .
F9 F 0.8465(5) 0.7203(4) 1.0898(3) 0.0856(19) Uani 1 1 d . . . . .
N2 N 1.1391(4) 0.5821(4) 0.6079(3) 0.0356(13) Uani 1 1 d . . . . .
C21 C 0.9169(5) 0.8255(4) 0.8123(3) 0.0251(12) Uani 1 1 d . . . . .
C25 C 0.7446(5) 0.8893(4) 0.8408(3) 0.0255(13) Uani 1 1 d . . . . .
C49 C 0.5929(5) 0.4513(4) 0.8267(3) 0.0229(12) Uani 1 1 d . . . . .
C1 C 0.8988(5) 0.8299(4) 0.6760(3) 0.0287(13) Uani 1 1 d . . . . .
N8 N 0.8494(4) 0.1543(4) 0.7968(3) 0.0366(13) Uani 1 1 d . . . . .
C66 C 0.7002(5) 0.5990(4) 0.8507(3) 0.0253(13) Uani 1 1 d . . . . .
H66 H 0.699491 0.606535 0.897175 0.030 Uiso 1 1 calc R . . . .
C55 C 0.3152(5) 0.5435(4) 0.9368(3) 0.0312(14) Uani 1 1 d . . . . .
C52 C 0.3584(5) 0.5889(4) 0.8940(3) 0.0294(14) Uani 1 1 d . . . . .
C16 C 1.0959(5) 0.6479(4) 0.5938(3) 0.0311(14) Uani 1 1 d . . . . .
C36 C 0.6648(5) 0.9494(4) 0.8828(3) 0.0300(14) Uani 1 1 d . . . . .
C67 C 0.7529(5) 0.6634(4) 0.8296(3) 0.0227(12) Uani 1 1 d . . . . .
H67 H 0.788142 0.715027 0.862507 0.027 Uiso 1 1 calc R . . . .
C45 C 0.7064(5) 0.5826(4) 0.6482(3) 0.0240(12) Uani 1 1 d . . . . .
C14 C 1.1600(5) 0.5018(5) 0.6840(3) 0.0320(14) Uani 1 1 d . . . . .
H14 H 1.216850 0.470306 0.657628 0.038 Uiso 1 1 calc R . . . .
C59 C 0.6786(5) 0.2274(4) 0.8389(3) 0.0315(14) Uani 1 1 d . . . . .
H59 H 0.655328 0.182324 0.857386 0.038 Uiso 1 1 calc R . . . .
C15 C 1.1083(5) 0.5674(5) 0.6655(3) 0.0297(14) Uani 1 1 d . . . . .
C63 C 0.8102(5) 0.2839(4) 0.7761(3) 0.0282(13) Uani 1 1 d . . . . .
C42 C 0.7216(5) 0.5875(4) 0.5209(3) 0.0298(14) Uani 1 1 d . . . . .
H42 H 0.730455 0.590452 0.477168 0.036 Uiso 1 1 calc R . . . .
C50 C 0.4957(5) 0.4767(4) 0.8598(3) 0.0262(13) Uani 1 1 d . . . . .
C6 C 1.0221(5) 0.6142(4) 0.7050(3) 0.0246(12) Uani 1 1 d . . . . .
C13 C 1.1298(5) 0.4813(4) 0.7410(3) 0.0297(14) Uani 1 1 d . . . . .
C28 C 0.5308(5) 0.8707(4) 0.6479(3) 0.0325(14) Uani 1 1 d . . . . .
C47 C 0.6490(4) 0.5163(4) 0.7370(3) 0.0234(12) Uani 1 1 d . . . . .
H47 H 0.612819 0.465602 0.703780 0.028 Uiso 1 1 calc R . . . .
C7 C 0.9932(5) 0.5955(4) 0.7614(3) 0.0266(13) Uani 1 1 d . . . . .
H7 H 0.936671 0.627619 0.787762 0.032 Uiso 1 1 calc R . . . .
C26 C 0.6359(5) 0.8723(4) 0.7456(3) 0.0263(13) Uani 1 1 d . . . . .
C33 C 0.4677(5) 0.9421(4) 0.6894(3) 0.0341(15) Uani 1 1 d . . . . .
C65 C 0.6524(5) 0.3706(4) 0.8184(3) 0.0261(13) Uani 1 1 d . . . . .
C58 C 0.6150(5) 0.3007(4) 0.8443(3) 0.0274(13) Uani 1 1 d . . . . .
C43 C 0.6661(5) 0.5126(4) 0.5286(3) 0.0276(13) Uani 1 1 d . . . . .
C46 C 0.7036(5) 0.5845(4) 0.7179(3) 0.0232(12) Uani 1 1 d . . . . .
C68 C 0.6147(5) 0.4397(5) 0.4689(3) 0.0343(15) Uani 1 1 d . . . . .
H68A H 0.565010 0.467475 0.446218 0.051 Uiso 1 1 calc GR . . . .
H68B H 0.575262 0.394484 0.483723 0.051 Uiso 1 1 calc GR . . . .
H68C H 0.670135 0.409233 0.437709 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.6127(5) 0.8370(4) 0.6771(3) 0.0312(14) Uani 1 1 d . . . . .
H27 H 0.653540 0.788703 0.649272 0.037 Uiso 1 1 calc R . . . .
N12 N 0.4992(5) 0.7545(4) 0.8220(3) 0.0396(14) Uani 1 1 d . . . . .
C64 C 0.7514(5) 0.3590(4) 0.7842(3) 0.0296(13) Uani 1 1 d . . . . .
H64 H 0.777027 0.404481 0.766749 0.035 Uiso 1 1 calc R . . . .
C41 C 0.7638(5) 0.6573(5) 0.5760(3) 0.0306(14) Uani 1 1 d . . . . .
H41 H 0.799285 0.708577 0.569203 0.037 Uiso 1 1 calc R . . . .
C9 C 1.0168(5) 0.5102(4) 0.8399(3) 0.0311(14) Uani 1 1 d . . . . .
H9 H 0.961552 0.542544 0.867350 0.037 Uiso 1 1 calc R . . . .
C48 C 0.6481(5) 0.5230(4) 0.8035(3) 0.0255(13) Uani 1 1 d . . . . .
C44 C 0.6604(5) 0.5112(4) 0.5934(3) 0.0259(13) Uani 1 1 d . . . . .
H44 H 0.624417 0.460656 0.600842 0.031 Uiso 1 1 calc R . . . .
C5 C 1.0162(5) 0.7054(4) 0.6366(3) 0.0275(13) Uani 1 1 d . . . . .
C8 C 1.0452(5) 0.5297(4) 0.7813(3) 0.0273(13) Uani 1 1 d . . . . .
C37 C 0.6711(5) 0.9769(4) 0.9558(3) 0.0303(14) Uani 1 1 d . . . . .
C24 C 0.8510(5) 0.8800(4) 0.8618(3) 0.0254(13) Uani 1 1 d . . . . .
C60 C 0.7772(5) 0.2194(4) 0.8064(3) 0.0323(14) Uani 1 1 d . . . . .
C57 C 0.4403(5) 0.4243(4) 0.8960(3) 0.0265(13) Uani 1 1 d . . . . .
C17 C 1.1211(5) 0.6589(5) 0.5282(3) 0.0347(15) Uani 1 1 d . . . . .
C56 C 0.3560(5) 0.4590(4) 0.9352(3) 0.0294(13) Uani 1 1 d . . . . .
H56 H 0.324377 0.426549 0.961517 0.035 Uiso 1 1 calc R . . . .
C2 C 0.8702(5) 0.9127(4) 0.6666(3) 0.0337(15) Uani 1 1 d . . . . .
H2 H 0.817626 0.951620 0.692110 0.040 Uiso 1 1 calc R . . . .
C53 C 0.2915(6) 0.6700(5) 0.9003(4) 0.0376(16) Uani 1 1 d . . . . .
H53A H 0.249244 0.660161 0.858316 0.045 Uiso 1 1 calc R . . . .
H53B H 0.337182 0.727002 0.910643 0.045 Uiso 1 1 calc R . . . .
C10 C 1.0682(5) 0.4454(5) 0.8569(3) 0.0370(16) Uani 1 1 d . . . . .
H10 H 1.048396 0.432898 0.896164 0.044 Uiso 1 1 calc R . . . .
C12 C 1.1824(5) 0.4140(5) 0.7606(3) 0.0332(14) Uani 1 1 d . . . . .
H12 H 1.239100 0.381540 0.734730 0.040 Uiso 1 1 calc R . . . .
C51 C 0.4467(5) 0.5584(4) 0.8585(3) 0.0279(13) Uani 1 1 d . . . . .
H51 H 0.477174 0.591505 0.832224 0.033 Uiso 1 1 calc R . . . .
C38 C 0.7029(5) 0.9271(4) 0.9948(3) 0.0333(14) Uani 1 1 d . . . . .
H38 H 0.732508 0.868476 0.977088 0.040 Uiso 1 1 calc R . . . .
C4 C 0.9776(5) 0.7878(4) 0.6320(3) 0.0298(14) Uani 1 1 d . . . . .
C71 C 0.4799(6) 0.2727(5) 0.9583(4) 0.0408(17) Uani 1 1 d . . . . .
H71A H 0.507406 0.211239 0.947826 0.061 Uiso 1 1 calc GR . . . .
H71B H 0.406597 0.272979 0.974452 0.061 Uiso 1 1 calc GR . . . .
H71C H 0.525804 0.317212 0.993245 0.061 Uiso 1 1 calc GR . . . .
C35 C 0.5723(5) 0.9431(4) 0.7874(3) 0.0285(13) Uani 1 1 d . . . . .
C23 C 1.0377(5) 0.8936(5) 0.9008(3) 0.0371(15) Uani 1 1 d . . . . .
H23 H 1.105224 0.907341 0.924109 0.045 Uiso 1 1 calc R . . . .
C22 C 1.0242(5) 0.8325(5) 0.8367(3) 0.0332(14) Uani 1 1 d . . . . .
H22 H 1.080435 0.798604 0.811263 0.040 Uiso 1 1 calc R . . . .
C18 C 1.2041(6) 0.7067(5) 0.5103(4) 0.0432(17) Uani 1 1 d . . . . .
H18 H 1.259072 0.742649 0.540379 0.052 Uiso 1 1 calc R . . . .
C39 C 0.6865(5) 0.9727(5) 1.0639(3) 0.0365(15) Uani 1 1 d . . . . .
H39 H 0.703377 0.947623 1.097740 0.044 Uiso 1 1 calc R . . . .
C70 C 0.3844(5) 0.2264(4) 0.8166(3) 0.0349(15) Uani 1 1 d . . . . .
H70A H 0.380085 0.247010 0.777797 0.052 Uiso 1 1 calc GR . . . .
H70B H 0.313295 0.227423 0.835919 0.052 Uiso 1 1 calc GR . . . .
H70C H 0.409590 0.163813 0.802077 0.052 Uiso 1 1 calc GR . . . .
C69 C 0.1762(6) 0.5691(5) 1.0248(4) 0.0405(17) Uani 1 1 d . . . . .
H69A H 0.199099 0.510926 1.027819 0.061 Uiso 1 1 calc GR . . . .
H69B H 0.099531 0.563540 1.012966 0.061 Uiso 1 1 calc GR . . . .
H69C H 0.189372 0.618202 1.068350 0.061 Uiso 1 1 calc GR . . . .
C40 C 0.6442(6) 1.0560(5) 1.0772(3) 0.0394(16) Uani 1 1 d . . . . .
H40 H 0.629753 1.096594 1.121078 0.047 Uiso 1 1 calc R . . . .
C54 C 0.2178(5) 0.6748(4) 0.9589(4) 0.0373(16) Uani 1 1 d . . . . .
H54A H 0.236619 0.729932 0.998643 0.045 Uiso 1 1 calc R . . . .
H54B H 0.141790 0.676496 0.945744 0.045 Uiso 1 1 calc R . . . .
C61 C 0.9477(5) 0.1786(5) 0.7667(4) 0.0379(16) Uani 1 1 d . . . . .
H61A H 0.972019 0.124741 0.729674 0.045 Uiso 1 1 calc R . . . .
H61B H 1.006348 0.201902 0.800992 0.045 Uiso 1 1 calc R . . . .
C72 C 0.8526(6) 0.0906(5) 0.8328(4) 0.0395(16) Uani 1 1 d . . . . .
H72A H 0.889559 0.120357 0.876452 0.059 Uiso 1 1 calc GR . . . .
H72B H 0.891172 0.036652 0.806460 0.059 Uiso 1 1 calc GR . . . .
H72C H 0.779262 0.071434 0.839795 0.059 Uiso 1 1 calc GR . . . .
C62 C 0.9136(5) 0.2534(4) 0.7401(4) 0.0353(15) Uani 1 1 d . . . . .
H62A H 0.968254 0.304746 0.751583 0.042 Uiso 1 1 calc R . . . .
H62B H 0.901435 0.228638 0.690691 0.042 Uiso 1 1 calc R . . . .
C30 C 0.4306(6) 0.8723(6) 0.5499(4) 0.0474(19) Uani 1 1 d . . . . .
H30 H 0.417835 0.848910 0.502508 0.057 Uiso 1 1 calc R . . . .
C11 C 1.1509(5) 0.3965(5) 0.8166(3) 0.0361(15) Uani 1 1 d . . . . .
H11 H 1.184908 0.350700 0.828882 0.043 Uiso 1 1 calc R . . . .
C32 C 0.3853(6) 0.9768(5) 0.6589(4) 0.0459(18) Uani 1 1 d . . . . .
H32 H 0.342700 1.024068 0.686218 0.055 Uiso 1 1 calc R . . . .
C34 C 0.4892(5) 0.9760(5) 0.7587(3) 0.0366(15) Uani 1 1 d . . . . .
H34 H 0.446365 1.022372 0.786944 0.044 Uiso 1 1 calc R . . . .
C80 C 0.4656(6) 0.7179(5) 0.7701(4) 0.0379(16) Uani 1 1 d . . . . .
C3 C 0.9270(6) 0.9301(5) 0.6168(4) 0.0429(17) Uani 1 1 d . . . . .
H3 H 0.917473 0.982375 0.604045 0.051 Uiso 1 1 calc R . . . .
C79 C 0.4220(7) 0.6675(6) 0.7041(4) 0.054(2) Uani 1 1 d . . . . .
H79A H 0.473801 0.670169 0.670269 0.081 Uiso 1 1 calc GR . . . .
H79B H 0.355347 0.694383 0.696815 0.081 Uiso 1 1 calc GR . . . .
H79C H 0.407093 0.603318 0.700023 0.081 Uiso 1 1 calc GR . . . .
C19 C 1.1958(7) 0.6946(6) 0.4405(5) 0.058(2) Uani 1 1 d . . . . .
H19 H 1.245059 0.723068 0.419033 0.069 Uiso 1 1 calc R . . . .
C31 C 0.3671(6) 0.9428(6) 0.5906(4) 0.0497(19) Uani 1 1 d . . . . .
H31 H 0.312105 0.966387 0.570705 0.060 Uiso 1 1 calc R . . . .
N9 N 1.2374(6) 0.8238(7) 0.7236(5) 0.080(3) Uani 1 1 d . . . . .
C29 C 0.5097(6) 0.8374(5) 0.5774(4) 0.0464(18) Uani 1 1 d . . . . .
H29 H 0.551272 0.790182 0.548992 0.056 Uiso 1 1 calc R . . . .
C74 C 1.1965(7) 0.8916(7) 0.7401(5) 0.063(2) Uani 1 1 d . . . . .
C20 C 1.1128(8) 0.6399(6) 0.4080(4) 0.061(2) Uani 1 1 d . . . . .
H20 H 1.096605 0.625326 0.361416 0.074 Uiso 1 1 calc R . . . .
C73 C 1.1430(7) 0.9786(7) 0.7617(5) 0.067(3) Uani 1 1 d . . . . .
H73A H 1.085609 0.976322 0.729118 0.100 Uiso 1 1 calc GR . . . .
H73B H 1.195083 1.028783 0.764572 0.100 Uiso 1 1 calc GR . . . .
H73C H 1.112262 0.989123 0.806059 0.100 Uiso 1 1 calc GR . . . .
C76 C 0.7032(14) 0.0965(10) 0.6111(9) 0.105(5) Uani 1 1 d . . . . .
N10 N 0.7802(14) 0.0816(12) 0.5781(11) 0.181(8) Uani 1 1 d . . . . .
C75 C 0.6104(14) 0.1194(11) 0.6521(9) 0.132(6) Uani 1 1 d . . . . .
H75A H 0.545584 0.094212 0.624294 0.199 Uiso 1 1 calc GR . . . .
H75B H 0.607515 0.186274 0.671992 0.199 Uiso 1 1 calc GR . . . .
H75C H 0.614989 0.093250 0.688068 0.199 Uiso 1 1 calc GR . . . .
N11 N 1.1769(7) 0.1414(9) 0.6760(5) 0.089(3) Uani 1 1 d . . . . .
C78 C 1.1525(14) 0.1391(13) 0.6292(11) 0.131(6) Uani 1 1 d . . . . .
C77 C 1.129(2) 0.1295(18) 0.5658(11) 0.221(10) Uani 1 1 d . U . . .
H77A H 1.173447 0.082618 0.535717 0.331 Uiso 1 1 calc GR . . . .
H77B H 1.143703 0.188077 0.558922 0.331 Uiso 1 1 calc GR . . . .
H77C H 1.053222 0.110638 0.555764 0.331 Uiso 1 1 calc GR . . . .


_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
Ir1 N3 2.086(5) . ?
Ir1 N6 2.156(5) . ?
Ir1 N1 2.069(5) . ?
Ir1 N5 2.156(5) . ?
Ir1 C21 1.983(6) . ?
Ir1 C1 1.993(6) . ?
S3 C24 1.740(6) . ?
S3 C23 1.702(7) . ?
P2 F11 1.566(5) . ?
P2 F7 1.595(5) . ?
P2 F8 1.596(5) . ?
P2 F10 1.572(5) . ?
P2 F12 1.580(5) . ?
P2 F9 1.561(5) . ?
Si1 C58 1.862(6) . ?
Si1 C57 1.867(6) . ?
Si1 C71 1.862(7) . ?
Si1 C70 1.857(7) . ?
S4 C37 1.721(6) . ?
S4 C40 1.706(7) . ?
P1 F1 1.600(4) . ?
P1 F4 1.600(4) . ?
P1 F3 1.573(5) . ?
P1 F5 1.607(4) . ?
P1 F6 1.596(5) . ?
P1 F2 1.587(5) . ?
S1 C4 1.738(6) . ?
S1 C3 1.718(7) . ?
S2 C17 1.718(7) . ?
S2 C20 1.691(9) . ?
N3 C25 1.349(8) . ?
N3 C26 1.389(8) . ?
N6 C67 1.342(7) . ?
N6 C46 1.358(8) . ?
N1 C6 1.405(7) . ?
N1 C5 1.342(7) . ?
N5 C45 1.357(8) . ?
N5 C41 1.354(8) . ?
N7 C55 1.333(8) . ?
N7 C69 1.456(8) . ?
N7 C54 1.469(8) . ?
N4 C36 1.304(8) . ?
N4 C35 1.367(8) . ?
N2 C16 1.295(8) . ?
N2 C15 1.371(8) . ?
C21 C24 1.398(8) . ?
C21 C22 1.416(9) . ?
C25 C36 1.475(8) . ?
C25 C24 1.424(8) . ?
C49 C50 1.409(8) . ?
C49 C65 1.442(8) . ?
C49 C48 1.511(8) . ?
C1 C2 1.426(9) . ?
C1 C4 1.383(9) . ?
N8 C60 1.345(8) . ?
N8 C61 1.483(8) . ?
N8 C72 1.443(8) . ?
C66 C67 1.376(8) . ?
C66 C48 1.388(9) . ?
C55 C52 1.425(9) . ?
C55 C56 1.417(9) . ?
C52 C53 1.507(8) . ?
C52 C51 1.349(8) . ?
C16 C5 1.463(8) . ?
C16 C17 1.491(9) . ?
C36 C37 1.453(9) . ?
C45 C46 1.465(8) . ?
C45 C44 1.398(8) . ?
C14 C15 1.391(9) . ?
C14 C13 1.401(9) . ?
C59 C58 1.387(8) . ?
C59 C60 1.407(9) . ?
C15 C6 1.432(8) . ?
C63 C64 1.365(9) . ?
C63 C60 1.414(9) . ?
C63 C62 1.514(8) . ?
C42 C43 1.389(9) . ?
C42 C41 1.372(9) . ?
C50 C57 1.458(8) . ?
C50 C51 1.439(8) . ?
C6 C7 1.371(8) . ?
C13 C8 1.432(8) . ?
C13 C12 1.430(8) . ?
C28 C33 1.428(9) . ?
C28 C27 1.398(9) . ?
C28 C29 1.418(9) . ?
C47 C46 1.412(8) . ?
C47 C48 1.375(8) . ?
C7 C8 1.408(8) . ?
C26 C27 1.384(9) . ?
C26 C35 1.427(8) . ?
C33 C32 1.426(9) . ?
C33 C34 1.396(10) . ?
C65 C58 1.440(8) . ?
C65 C64 1.426(8) . ?
C43 C68 1.492(9) . ?
C43 C44 1.380(8) . ?
N12 C80 1.117(9) . ?
C9 C8 1.420(9) . ?
C9 C10 1.359(9) . ?
C5 C4 1.420(8) . ?
C37 C38 1.377(9) . ?
C57 C56 1.357(8) . ?
C17 C18 1.382(10) . ?
C2 C3 1.374(10) . ?
C53 C54 1.535(9) . ?
C10 C11 1.416(9) . ?
C12 C11 1.362(9) . ?
C38 C39 1.410(9) . ?
C35 C34 1.396(9) . ?
C23 C22 1.366(9) . ?
C18 C19 1.426(11) . ?
C39 C40 1.357(9) . ?
C61 C62 1.526(9) . ?
C30 C31 1.417(11) . ?
C30 C29 1.362(10) . ?
C32 C31 1.370(10) . ?
C80 C79 1.434(11) . ?
C19 C20 1.334(13) . ?
N9 C74 1.133(12) . ?
C74 C73 1.462(13) . ?
C76 N10 1.18(2) . ?
C76 C75 1.44(2) . ?
N11 C78 1.02(2) . ?
C78 C77 1.33(2) . ?

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
N3 Ir1 N6 86.90(18) . . ?
N3 Ir1 N5 104.91(19) . . ?
N6 Ir1 N5 75.69(18) . . ?
N1 Ir1 N3 169.7(2) . . ?
N1 Ir1 N6 100.83(18) . . ?
N1 Ir1 N5 83.69(19) . . ?
C21 Ir1 N3 79.4(2) . . ?
C21 Ir1 N6 96.7(2) . . ?
C21 Ir1 N1 92.9(2) . . ?
C21 Ir1 N5 170.9(2) . . ?
C21 Ir1 C1 94.3(2) . . ?
C1 Ir1 N3 94.6(2) . . ?
C1 Ir1 N6 168.9(2) . . ?
C1 Ir1 N1 79.1(2) . . ?
C1 Ir1 N5 93.3(2) . . ?
C23 S3 C24 90.3(3) . . ?
F11 P2 F7 89.2(3) . . ?
F11 P2 F8 179.4(3) . . ?
F11 P2 F10 92.2(3) . . ?
F11 P2 F12 93.5(3) . . ?
F7 P2 F8 90.3(3) . . ?
F10 P2 F7 178.6(3) . . ?
F10 P2 F8 88.2(3) . . ?
F10 P2 F12 92.9(3) . . ?
F12 P2 F7 87.0(3) . . ?
F12 P2 F8 86.2(3) . . ?
F9 P2 F11 90.0(3) . . ?
F9 P2 F7 89.4(3) . . ?
F9 P2 F8 90.3(3) . . ?
F9 P2 F10 90.6(3) . . ?
F9 P2 F12 175.0(4) . . ?
C58 Si1 C57 103.5(3) . . ?
C58 Si1 C71 112.7(3) . . ?
C71 Si1 C57 113.6(3) . . ?
C70 Si1 C58 109.2(3) . . ?
C70 Si1 C57 107.4(3) . . ?
C70 Si1 C71 110.1(3) . . ?
C40 S4 C37 92.2(3) . . ?
F1 P1 F5 88.8(2) . . ?
F4 P1 F1 178.4(3) . . ?
F4 P1 F5 90.2(2) . . ?
F3 P1 F1 90.3(3) . . ?
F3 P1 F4 91.0(3) . . ?
F3 P1 F5 89.9(3) . . ?
F3 P1 F6 178.2(3) . . ?
F3 P1 F2 91.0(3) . . ?
F6 P1 F1 89.9(3) . . ?
F6 P1 F4 88.8(3) . . ?
F6 P1 F5 88.4(3) . . ?
F2 P1 F1 90.6(2) . . ?
F2 P1 F4 90.2(2) . . ?
F2 P1 F5 178.9(3) . . ?
F2 P1 F6 90.7(3) . . ?
C3 S1 C4 90.2(3) . . ?
C20 S2 C17 92.3(4) . . ?
C25 N3 Ir1 113.3(4) . . ?
C25 N3 C26 118.1(5) . . ?
C26 N3 Ir1 128.4(4) . . ?
C67 N6 Ir1 125.7(4) . . ?
C67 N6 C46 118.4(5) . . ?
C46 N6 Ir1 116.0(4) . . ?
C6 N1 Ir1 128.1(4) . . ?
C5 N1 Ir1 114.3(4) . . ?
C5 N1 C6 117.6(5) . . ?
C45 N5 Ir1 116.4(4) . . ?
C41 N5 Ir1 125.4(4) . . ?
C41 N5 C45 117.6(5) . . ?
C55 N7 C69 127.4(6) . . ?
C55 N7 C54 112.1(5) . . ?
C69 N7 C54 120.4(5) . . ?
C36 N4 C35 117.6(5) . . ?
C16 N2 C15 117.7(5) . . ?
C24 C21 Ir1 113.7(4) . . ?
C24 C21 C22 111.1(5) . . ?
C22 C21 Ir1 135.2(5) . . ?
N3 C25 C36 119.7(5) . . ?
N3 C25 C24 114.2(5) . . ?
C24 C25 C36 125.7(5) . . ?
C50 C49 C65 128.8(5) . . ?
C50 C49 C48 115.3(5) . . ?
C65 C49 C48 115.5(5) . . ?
C2 C1 Ir1 135.1(5) . . ?
C4 C1 Ir1 113.4(4) . . ?
C4 C1 C2 110.8(6) . . ?
C60 N8 C61 110.6(5) . . ?
C60 N8 C72 124.8(6) . . ?
C72 N8 C61 120.5(5) . . ?
C67 C66 C48 119.4(5) . . ?
N7 C55 C52 110.8(6) . . ?
N7 C55 C56 129.4(6) . . ?
C56 C55 C52 119.8(5) . . ?
C55 C52 C53 108.0(5) . . ?
C51 C52 C55 120.3(6) . . ?
C51 C52 C53 131.6(6) . . ?
N2 C16 C5 122.3(6) . . ?
N2 C16 C17 118.1(6) . . ?
C5 C16 C17 119.3(5) . . ?
N4 C36 C25 121.3(6) . . ?
N4 C36 C37 117.9(5) . . ?
C37 C36 C25 120.8(5) . . ?
N6 C67 C66 123.2(5) . . ?
N5 C45 C46 115.2(5) . . ?
N5 C45 C44 120.9(5) . . ?
C44 C45 C46 123.8(5) . . ?
C15 C14 C13 121.1(6) . . ?
C58 C59 C60 120.5(6) . . ?
N2 C15 C14 118.3(6) . . ?
N2 C15 C6 122.3(6) . . ?
C14 C15 C6 119.4(5) . . ?
C64 C63 C60 119.8(6) . . ?
C64 C63 C62 131.9(6) . . ?
C60 C63 C62 108.3(5) . . ?
C41 C42 C43 120.5(6) . . ?
C49 C50 C57 123.5(5) . . ?
C49 C50 C51 119.5(5) . . ?
C51 C50 C57 117.1(5) . . ?
N1 C6 C15 118.5(5) . . ?
C7 C6 N1 121.7(5) . . ?
C7 C6 C15 119.8(5) . . ?
C14 C13 C8 119.3(5) . . ?
C14 C13 C12 121.7(6) . . ?
C12 C13 C8 119.0(6) . . ?
C27 C28 C33 119.7(6) . . ?
C27 C28 C29 121.9(6) . . ?
C29 C28 C33 118.5(6) . . ?
C48 C47 C46 120.3(6) . . ?
C6 C7 C8 121.6(5) . . ?
N3 C26 C35 118.6(5) . . ?
C27 C26 N3 122.4(5) . . ?
C27 C26 C35 118.9(5) . . ?
C32 C33 C28 119.1(6) . . ?
C34 C33 C28 118.7(6) . . ?
C34 C33 C32 122.2(6) . . ?
C58 C65 C49 121.8(5) . . ?
C64 C65 C49 119.8(5) . . ?
C64 C65 C58 118.4(5) . . ?
C59 C58 Si1 119.6(5) . . ?
C59 C58 C65 119.5(5) . . ?
C65 C58 Si1 120.9(4) . . ?
C42 C43 C68 120.2(6) . . ?
C44 C43 C42 116.5(6) . . ?
C44 C43 C68 123.3(6) . . ?
N6 C46 C45 116.3(5) . . ?
N6 C46 C47 120.5(5) . . ?
C47 C46 C45 123.2(5) . . ?
C26 C27 C28 121.7(6) . . ?
C63 C64 C65 121.3(6) . . ?
N5 C41 C42 123.0(6) . . ?
C10 C9 C8 120.4(6) . . ?
C66 C48 C49 119.2(5) . . ?
C47 C48 C49 122.6(5) . . ?
C47 C48 C66 118.2(6) . . ?
C43 C44 C45 121.4(6) . . ?
N1 C5 C16 120.1(5) . . ?
N1 C5 C4 113.4(5) . . ?
C4 C5 C16 126.5(5) . . ?
C7 C8 C13 118.8(5) . . ?
C7 C8 C9 122.2(5) . . ?
C9 C8 C13 119.0(5) . . ?
C36 C37 S4 120.3(5) . . ?
C38 C37 S4 110.5(5) . . ?
C38 C37 C36 128.8(6) . . ?
C21 C24 S3 112.1(4) . . ?
C21 C24 C25 116.6(5) . . ?
C25 C24 S3 130.0(5) . . ?
N8 C60 C59 129.0(6) . . ?
N8 C60 C63 110.8(6) . . ?
C59 C60 C63 120.2(6) . . ?
C50 C57 Si1 118.4(4) . . ?
C56 C57 Si1 120.6(5) . . ?
C56 C57 C50 120.7(5) . . ?
C16 C17 S2 117.8(5) . . ?
C18 C17 S2 111.0(5) . . ?
C18 C17 C16 131.2(7) . . ?
C57 C56 C55 120.0(6) . . ?
C3 C2 C1 112.7(6) . . ?
C52 C53 C54 103.7(5) . . ?
C9 C10 C11 120.7(6) . . ?
C11 C12 C13 119.8(6) . . ?
C52 C51 C50 121.1(6) . . ?
C37 C38 C39 112.6(6) . . ?
C1 C4 S1 113.2(5) . . ?
C1 C4 C5 117.3(5) . . ?
C5 C4 S1 129.5(5) . . ?
N4 C35 C26 122.8(5) . . ?
N4 C35 C34 117.3(6) . . ?
C34 C35 C26 119.8(6) . . ?
C22 C23 S3 114.0(5) . . ?
C23 C22 C21 112.4(6) . . ?
C17 C18 C19 110.6(7) . . ?
C40 C39 C38 113.0(6) . . ?
C39 C40 S4 111.6(5) . . ?
N7 C54 C53 104.5(5) . . ?
N8 C61 C62 104.2(5) . . ?
C63 C62 C61 103.1(5) . . ?
C29 C30 C31 121.1(7) . . ?
C12 C11 C10 121.1(6) . . ?
C31 C32 C33 120.8(7) . . ?
C33 C34 C35 121.3(6) . . ?
N12 C80 C79 177.6(8) . . ?
C2 C3 S1 113.2(5) . . ?
C20 C19 C18 114.1(7) . . ?
C32 C31 C30 119.6(7) . . ?
C30 C29 C28 120.9(7) . . ?
N9 C74 C73 179.4(11) . . ?
C19 C20 S2 111.9(6) . . ?
N10 C76 C75 177.2(18) . . ?
N11 C78 C77 174(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
