# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ljh200603-4
_database_code_depnum_ccdc_archive 'CCDC 2090490'
loop_
_audit_author_name
_audit_author_address
'jinhua li'
;college of chemistry, Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-07
_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         'C53 H48 Ir O6 P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C55 H50 Cl2 F3 Ir O9 P2 S'
_chemical_formula_weight         1269.05
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6181(2)
_cell_length_b                   14.4247(3)
_cell_length_c                   31.3601(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.4740(10)
_cell_angle_gamma                90
_cell_volume                     5250.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9078
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.540
_cell_measurement_theta_min      2.138
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0848 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.7767.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            51247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9757
_reflns_number_total             12069
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²+6.7637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.015) H7(0.018) H00P(0.024) H00T(0.026) H3(0.018) H9A(0.02)
 H9B(0.02) H00X(0.022) H00Z(0.023) H010(0.024) H011(0.022) H012(0.021)
 H013(0.024) H014(0.021) H016(0.026) H017(0.026) H019(0.02) H11A(0.019)
 H11B(0.019) H01D(0.027) H01E(0.027) H01F(0.025) H01G(0.026) H01I(0.028)
 H01J(0.029) H01K(0.039) H16A(0.031) H16B(0.031) H01M(0.026) H13A(0.051)
 H13B(0.051) H13C(0.051) H01O(0.028) H01P(0.029) H01Q(0.027) H01R(0.03)
 H01S(0.038) H01U(0.044) H01V(0.034) H01W(0.037) H01X(0.031) H15A(0.052)
 H15B(0.052) H15C(0.052) H01Z(0.039) H17A(0.063) H17B(0.063) H17C(0.063)
 H02A(0.049) H02B(0.049)
 Fixed X: H1(0.607732) H7(0.476909) H00P(0.333407) H00T(0.454058) H3(0.57897)
 H9A(0.486953) H9B(0.603969) H00X(0.911242) H00Z(0.707325) H010(0.306192)
 H011(0.707994) H012(0.806473) H013(0.149103) H014(0.31331) H016(0.127087)
 H017(0.311485) H019(0.783773) H11A(0.531144) H11B(0.395092) H01D(0.719492)
 H01E(0.924069) H01F(0.288071) H01G(0.287724) H01I(0.017769) H01J(1.034388)
 H01K(0.06022) H16A(0.582987) H16B(0.719506) H01M(0.808655) H13A(0.107905)
 H13B(0.109326) H13C(0.134629) H01O(0.914026) H01P(1.038899) H01Q(0.767359)
 H01R(0.798038) H01S(0.386222) H01U(0.187586) H01V(0.027622) H01W(1.01286)
 H01X(0.170656) H15A(0.507903) H15B(0.520913) H15C(0.622102) H01Z(0.948826)
 H17A(0.717105) H17B(0.584546) H17C(0.682026) H02A(0.20057) H02B(0.197574)
 Fixed Y: H1(0.820561) H7(0.670769) H00P(0.804678) H00T(0.911243) H3(0.538894)
 H9A(0.40228) H9B(0.397048) H00X(0.798514) H00Z(0.900709) H010(0.761707)
 H011(0.731341) H012(0.514068) H013(0.609474) H014(0.548455) H016(0.829009)
 H017(0.739795) H019(0.537198) H11A(0.455158) H11B(0.476633) H01D(0.638597)
 H01E(0.768635) H01F(0.485156) H01G(0.58056) H01I(0.554628) H01J(0.75517)
 H01K(0.974084) H16A(0.808199) H16B(0.794139) H01M(0.41984) H13A(0.290474)
 H13B(0.387874) H13C(0.294095) H01O(0.493364) H01P(0.601472) H01Q(0.481544)
 H01R(1.041584) H01S(1.056673) H01U(1.087755) H01V(0.60446) H01W(0.910718)
 H01X(0.709275) H15A(0.118151) H15B(0.097315) H15C(0.149222) H01Z(1.0461)
 H17A(0.690599) H17B(0.716556) H17C(0.793984) H02A(0.914771) H02B(0.904671)
 Fixed Z: H1(0.433451) H7(0.281771) H00P(0.467181) H00T(0.405931) H3(0.447541)
 H9A(0.390934) H9B(0.365175) H00X(0.401477) H00Z(0.371579) H010(0.293059)
 H011(0.258727) H012(0.333092) H013(0.382593) H014(0.413857) H016(0.375676)
 H017(0.534049) H019(0.395398) H11A(0.271596) H11B(0.272958) H01D(0.1983)
 H01E(0.293631) H01F(0.481427) H01G(0.541305) H01I(0.330095) H01J(0.458803)
 H01K(0.39529) H16A(0.51031) H16B(0.506381) H01M(0.27313) H13A(0.287578)
 H13B(0.312028) H13C(0.338041) H01O(0.450138) H01P(0.482061) H01Q(0.20508)
 H01R(0.357659) H01S(0.424871) H01U(0.419979) H01V(0.260009) H01W(0.280166)
 H01X(0.240745) H15A(0.301242) H15B(0.351341) H15C(0.327833) H01Z(0.311536)
 H17A(0.565905) H17B(0.571154) H17C(0.578541) H02A(0.502617) H02B(0.553414)
;
_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 0.54096(2) 0.72719(2) 0.36118(2) 0.01099(4) Uani 1 1 d . . . . .
P2 P 0.73885(7) 0.71047(5) 0.34740(3) 0.01160(18) Uani 1 1 d . . . . .
P1 P 0.34781(7) 0.73641(6) 0.38159(3) 0.01282(18) Uani 1 1 d . . . . .
S004 S 0.15633(8) 0.72581(7) 0.62563(3) 0.0227(2) Uani 1 1 d . . . . .
Cl00 Cl 0.36806(10) 0.96950(8) 0.53459(5) 0.0504(3) Uani 1 1 d . . . . .
Cl1 Cl 0.13757(10) 1.04918(8) 0.53240(4) 0.0475(3) Uani 1 1 d . . . . .
O2 O 0.5097(2) 0.90919(16) 0.31160(9) 0.0239(6) Uani 1 1 d . . . . .
O4 O 0.2672(2) 0.33595(18) 0.30380(9) 0.0245(6) Uani 1 1 d . . . . .
O1 O 0.6271(2) 0.67978(17) 0.49315(8) 0.0217(6) Uani 1 1 d . . . . .
O5 O 0.5479(2) 0.28525(17) 0.27558(10) 0.0298(7) Uani 1 1 d . . . . .
C4 C 0.5500(3) 0.5976(2) 0.38864(12) 0.0126(7) Uani 1 1 d . . . . .
C1 C 0.5916(3) 0.7592(2) 0.42393(11) 0.0126(7) Uani 1 1 d . . . . .
H1 H 0.607732 0.820561 0.433451 0.015 Uiso 1 1 calc R . . . .
F00D F -0.0414(2) 0.6652(2) 0.59251(10) 0.0650(10) Uani 1 1 d . . . . .
O3 O 0.2854(2) 0.41762(18) 0.36446(9) 0.0267(6) Uani 1 1 d . . . . .
F00F F 0.0655(2) 0.7309(2) 0.54783(9) 0.0552(8) Uani 1 1 d . . . . .
O6 O 0.4855(2) 0.23070(17) 0.33773(9) 0.0268(6) Uani 1 1 d . . . . .
C5 C 0.5238(2) 0.5253(2) 0.36012(12) 0.0139(7) Uani 1 1 d . . . . .
O00I O 0.2291(2) 0.79919(19) 0.61174(10) 0.0386(8) Uani 1 1 d . . . . .
C7 C 0.4950(3) 0.6460(2) 0.30932(12) 0.0147(7) Uani 1 1 d . . . . .
H7 H 0.476909 0.670769 0.281771 0.018 Uiso 1 1 calc R . . . .
C00K C 0.3223(3) 0.6838(2) 0.43325(12) 0.0158(7) Uani 1 1 d . . . . .
C00L C 0.2981(3) 0.8548(2) 0.38952(12) 0.0158(7) Uani 1 1 d . . . . .
C00M C 0.2418(3) 0.6896(2) 0.34281(12) 0.0160(7) Uani 1 1 d . . . . .
C00N C 0.7593(3) 0.6335(2) 0.30203(11) 0.0138(7) Uani 1 1 d . . . . .
C2 C 0.5995(3) 0.6828(2) 0.45039(12) 0.0154(7) Uani 1 1 d . . . . .
C00P C 0.3236(3) 0.7396(2) 0.46980(12) 0.0197(8) Uani 1 1 d . . . . .
H00P H 0.333407 0.804678 0.467181 0.024 Uiso 1 1 calc R . . . .
C8 C 0.5247(3) 0.8435(2) 0.33108(12) 0.0153(7) Uani 1 1 d . . . . .
C00R C 0.8039(3) 0.8205(2) 0.33321(12) 0.0162(7) Uani 1 1 d . . . . .
O00S O 0.1995(2) 0.63459(19) 0.61735(11) 0.0412(8) Uani 1 1 d . . . . .
C00T C 0.3737(3) 0.9237(2) 0.40384(13) 0.0217(8) Uani 1 1 d . . . . .
H00T H 0.454058 0.911243 0.405931 0.026 Uiso 1 1 calc R . . . .
C00U C 0.8354(3) 0.6722(2) 0.39171(11) 0.0138(7) Uani 1 1 d . . . . .
C3 C 0.5764(3) 0.5949(2) 0.43163(12) 0.0150(7) Uani 1 1 d . . . . .
H3 H 0.578970 0.538894 0.447541 0.018 Uiso 1 1 calc R . . . .
C9 C 0.5244(3) 0.4218(2) 0.36463(12) 0.0168(7) Uani 1 1 d . . . . .
H9A H 0.486953 0.402280 0.390934 0.020 Uiso 1 1 calc R . . . .
H9B H 0.603969 0.397048 0.365175 0.020 Uiso 1 1 calc R . . . .
C00X C 0.9107(3) 0.7363(2) 0.41142(12) 0.0185(8) Uani 1 1 d . . . . .
H00X H 0.911242 0.798514 0.401477 0.022 Uiso 1 1 calc R . . . .
C6 C 0.4927(3) 0.5520(2) 0.31809(12) 0.0151(7) Uani 1 1 d . . . . .
C00Z C 0.7689(3) 0.9023(2) 0.35260(12) 0.0194(8) Uani 1 1 d . . . . .
H00Z H 0.707325 0.900709 0.371579 0.023 Uiso 1 1 calc R . . . .
C010 C 0.2474(3) 0.7197(3) 0.30058(12) 0.0204(8) Uani 1 1 d . . . . .
H010 H 0.306192 0.761707 0.293059 0.024 Uiso 1 1 calc R . . . .
C011 C 0.7311(3) 0.6684(2) 0.26174(12) 0.0185(8) Uani 1 1 d . . . . .
H011 H 0.707994 0.731341 0.258727 0.022 Uiso 1 1 calc R . . . .
C012 C 0.7880(3) 0.5396(2) 0.30572(13) 0.0176(8) Uani 1 1 d . . . . .
H012 H 0.806473 0.514068 0.333092 0.021 Uiso 1 1 calc R . . . .
C013 C 0.1547(3) 0.6289(2) 0.35382(13) 0.0202(8) Uani 1 1 d . . . . .
H013 H 0.149103 0.609474 0.382593 0.024 Uiso 1 1 calc R . . . .
C014 C 0.3113(3) 0.5879(2) 0.43808(12) 0.0177(8) Uani 1 1 d . . . . .
H014 H 0.313310 0.548455 0.413857 0.021 Uiso 1 1 calc R . . . .
O015 O 0.1079(3) 0.7390(3) 0.66615(11) 0.0596(11) Uani 1 1 d . . . . .
C016 C 0.1800(3) 0.8749(2) 0.38599(13) 0.0216(8) Uani 1 1 d . . . . .
H016 H 0.127087 0.829009 0.375676 0.026 Uiso 1 1 calc R . . . .
C017 C 0.3109(3) 0.7011(3) 0.50953(12) 0.0215(8) Uani 1 1 d . . . . .
H017 H 0.311485 0.739795 0.534049 0.026 Uiso 1 1 calc R . . . .
C14 C 0.5007(3) 0.2967(2) 0.30809(13) 0.0188(8) Uani 1 1 d . . . . .
C019 C 0.8362(3) 0.5815(2) 0.40745(12) 0.0166(8) Uani 1 1 d . . . . .
H019 H 0.783773 0.537198 0.395398 0.020 Uiso 1 1 calc R . . . .
C11 C 0.4671(3) 0.4682(2) 0.29056(12) 0.0157(7) Uani 1 1 d . . . . .
H11A H 0.531144 0.455158 0.271596 0.019 Uiso 1 1 calc R . . . .
H11B H 0.395092 0.476633 0.272958 0.019 Uiso 1 1 calc R . . . .
F01B F -0.0233(3) 0.8118(3) 0.59325(13) 0.0989(14) Uani 1 1 d . . . . .
C12 C 0.3274(3) 0.3820(2) 0.33434(12) 0.0183(8) Uani 1 1 d . . . . .
C01D C 0.7360(3) 0.6128(3) 0.22576(13) 0.0227(8) Uani 1 1 d . . . . .
H01D H 0.719492 0.638597 0.198300 0.027 Uiso 1 1 calc R . . . .
C01E C 0.8971(3) 0.8238(3) 0.30642(13) 0.0221(8) Uani 1 1 d . . . . .
H01E H 0.924069 0.768635 0.293631 0.027 Uiso 1 1 calc R . . . .
C01F C 0.2975(3) 0.5502(2) 0.47834(13) 0.0206(8) Uani 1 1 d . . . . .
H01F H 0.288071 0.485156 0.481427 0.025 Uiso 1 1 calc R . . . .
C01G C 0.2973(3) 0.6067(3) 0.51388(13) 0.0214(8) Uani 1 1 d . . . . .
H01G H 0.287724 0.580560 0.541305 0.026 Uiso 1 1 calc R . . . .
C10 C 0.4542(3) 0.3889(2) 0.32408(12) 0.0158(7) Uani 1 1 d . . . . .
C01I C 0.0761(3) 0.5971(3) 0.32269(13) 0.0235(9) Uani 1 1 d . . . . .
H01I H 0.017769 0.554628 0.330095 0.028 Uiso 1 1 calc R . . . .
C01J C 0.9850(3) 0.7105(3) 0.44534(13) 0.0243(9) Uani 1 1 d . . . . .
H01J H 1.034388 0.755170 0.458803 0.029 Uiso 1 1 calc R . . . .
C01K C 0.1404(3) 0.9612(3) 0.39748(15) 0.0322(10) Uani 1 1 d . . . . .
H01K H 0.060220 0.974084 0.395290 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6478(3) 0.7646(3) 0.51561(13) 0.0260(9) Uani 1 1 d . . . . .
H16A H 0.582987 0.808199 0.510310 0.031 Uiso 1 1 calc R . . . .
H16B H 0.719506 0.794139 0.506381 0.031 Uiso 1 1 calc R . . . .
C01M C 0.7900(3) 0.4837(2) 0.27004(13) 0.0213(8) Uani 1 1 d . . . . .
H01M H 0.808655 0.419840 0.273130 0.026 Uiso 1 1 calc R . . . .
C13 C 0.1448(3) 0.3263(3) 0.31095(15) 0.0338(11) Uani 1 1 d . . . . .
H13A H 0.107905 0.290474 0.287578 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.109326 0.387874 0.312028 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.134629 0.294095 0.338041 0.051 Uiso 1 1 calc GR . . . .
C01O C 0.9126(3) 0.5558(3) 0.44046(13) 0.0232(9) Uani 1 1 d . . . . .
H01O H 0.914026 0.493364 0.450138 0.028 Uiso 1 1 calc R . . . .
C01P C 0.9868(3) 0.6197(3) 0.45942(13) 0.0244(9) Uani 1 1 d . . . . .
H01P H 1.038899 0.601472 0.482061 0.029 Uiso 1 1 calc R . . . .
C01Q C 0.7648(3) 0.5199(3) 0.22965(13) 0.0227(8) Uani 1 1 d . . . . .
H01Q H 0.767359 0.481544 0.205080 0.027 Uiso 1 1 calc R . . . .
C01R C 0.8230(3) 0.9863(2) 0.34448(13) 0.0246(9) Uani 1 1 d . . . . .
H01R H 0.798038 1.041584 0.357659 0.030 Uiso 1 1 calc R . . . .
C01S C 0.3337(3) 1.0101(3) 0.41509(15) 0.0318(10) Uani 1 1 d . . . . .
H01S H 0.386222 1.056673 0.424871 0.038 Uiso 1 1 calc R . . . .
C01T C 0.0332(4) 0.7349(3) 0.58791(15) 0.0374(11) Uani 1 1 d . . . . .
C01U C 0.2157(3) 1.0287(3) 0.41203(16) 0.0363(11) Uani 1 1 d . . . . .
H01U H 0.187586 1.087755 0.419979 0.044 Uiso 1 1 calc R . . . .
C01V C 0.0822(3) 0.6266(3) 0.28104(14) 0.0283(10) Uani 1 1 d . . . . .
H01V H 0.027622 0.604460 0.260009 0.034 Uiso 1 1 calc R . . . .
C01W C 0.9502(3) 0.9084(3) 0.29861(14) 0.0308(10) Uani 1 1 d . . . . .
H01W H 1.012860 0.910718 0.280166 0.037 Uiso 1 1 calc R . . . .
C01X C 0.1673(3) 0.6886(3) 0.26942(13) 0.0255(9) Uani 1 1 d . . . . .
H01X H 0.170656 0.709275 0.240745 0.031 Uiso 1 1 calc R . . . .
C15 C 0.5384(4) 0.1415(3) 0.32880(15) 0.0344(11) Uani 1 1 d . . . . .
H15A H 0.507903 0.118151 0.301242 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.520913 0.097315 0.351341 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.622102 0.149222 0.327833 0.052 Uiso 1 1 calc GR . . . .
C01Z C 0.9125(4) 0.9888(3) 0.31740(14) 0.0326(10) Uani 1 1 d . . . . .
H01Z H 0.948826 1.046100 0.311536 0.039 Uiso 1 1 calc R . . . .
C17 C 0.6588(4) 0.7393(3) 0.56177(15) 0.0421(12) Uani 1 1 d . . . . .
H17A H 0.717105 0.690599 0.565905 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.584546 0.716556 0.571154 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.682026 0.793984 0.578541 0.063 Uiso 1 1 calc GR . . . .
C021 C 0.2189(4) 0.9466(3) 0.53004(17) 0.0407(12) Uani 1 1 d . . . . .
H02A H 0.200570 0.914771 0.502617 0.049 Uiso 1 1 calc R . . . .
H02B H 0.197574 0.904671 0.553414 0.049 Uiso 1 1 calc R . . . .


_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 P2 2.3699(8) . ?
Ir1 P1 2.3637(8) . ?
Ir1 C4 2.059(3) . ?
Ir1 C1 2.081(3) . ?
Ir1 C7 2.056(4) . ?
Ir1 C8 1.930(3) . ?
P2 C00N 1.828(4) . ?
P2 C00R 1.821(3) . ?
P2 C00U 1.833(4) . ?
P1 C00K 1.825(4) . ?
P1 C00L 1.823(3) . ?
P1 C00M 1.823(4) . ?
S004 O00I 1.434(3) . ?
S004 O00S 1.436(3) . ?
S004 O015 1.425(3) . ?
S004 C01T 1.821(4) . ?
Cl00 C021 1.764(4) . ?
Cl1 C021 1.759(4) . ?
O2 C8 1.137(4) . ?
O4 C12 1.338(4) . ?
O4 C13 1.457(4) . ?
O1 C2 1.366(4) . ?
O1 C16 1.427(4) . ?
O5 C14 1.190(4) . ?
C4 C5 1.399(5) . ?
C4 C3 1.370(5) . ?
C1 C2 1.380(5) . ?
F00D C01T 1.339(5) . ?
O3 C12 1.197(4) . ?
F00F C01T 1.328(5) . ?
O6 C14 1.347(4) . ?
O6 C15 1.458(4) . ?
C5 C9 1.500(4) . ?
C5 C6 1.405(5) . ?
C7 C6 1.384(4) . ?
C00K C00P 1.401(5) . ?
C00K C014 1.398(5) . ?
C00L C00T 1.388(5) . ?
C00L C016 1.402(5) . ?
C00M C010 1.398(5) . ?
C00M C013 1.393(5) . ?
C00N C011 1.386(5) . ?
C00N C012 1.398(4) . ?
C2 C3 1.418(5) . ?
C00P C017 1.378(5) . ?
C00R C00Z 1.397(5) . ?
C00R C01E 1.400(5) . ?
C00T C01S 1.381(5) . ?
C00U C00X 1.399(5) . ?
C00U C019 1.398(5) . ?
C9 C10 1.555(5) . ?
C00X C01J 1.391(5) . ?
C6 C11 1.508(5) . ?
C00Z C01R 1.393(5) . ?
C010 C01X 1.395(5) . ?
C011 C01D 1.388(5) . ?
C012 C01M 1.381(5) . ?
C013 C01I 1.386(5) . ?
C014 C01F 1.390(5) . ?
C016 C01K 1.380(5) . ?
C017 C01G 1.378(5) . ?
C14 C10 1.529(5) . ?
C019 C01O 1.386(5) . ?
C11 C10 1.565(5) . ?
F01B C01T 1.303(5) . ?
C12 C10 1.525(5) . ?
C01D C01Q 1.386(5) . ?
C01E C01W 1.393(5) . ?
C01F C01G 1.381(5) . ?
C01I C01V 1.379(6) . ?
C01J C01P 1.381(5) . ?
C01K C01U 1.373(6) . ?
C16 C17 1.493(6) . ?
C01M C01Q 1.390(5) . ?
C01O C01P 1.380(5) . ?
C01R C01Z 1.371(6) . ?
C01S C01U 1.396(5) . ?
C01V C01X 1.393(5) . ?
C01W C01Z 1.380(6) . ?

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
P1 Ir1 P2 174.22(3) . . ?
C4 Ir1 P2 87.21(8) . . ?
C4 Ir1 P1 88.27(9) . . ?
C4 Ir1 C1 78.39(13) . . ?
C1 Ir1 P2 87.59(8) . . ?
C1 Ir1 P1 87.96(8) . . ?
C7 Ir1 P2 91.07(9) . . ?
C7 Ir1 P1 91.66(9) . . ?
C7 Ir1 C4 79.66(14) . . ?
C7 Ir1 C1 158.04(13) . . ?
C8 Ir1 P2 94.27(10) . . ?
C8 Ir1 P1 90.55(10) . . ?
C8 Ir1 C4 174.75(14) . . ?
C8 Ir1 C1 106.69(14) . . ?
C8 Ir1 C7 95.26(14) . . ?
C00N P2 Ir1 111.30(10) . . ?
C00N P2 C00U 108.15(15) . . ?
C00R P2 Ir1 111.84(11) . . ?
C00R P2 C00N 105.66(16) . . ?
C00R P2 C00U 101.58(15) . . ?
C00U P2 Ir1 117.33(11) . . ?
C00K P1 Ir1 114.16(11) . . ?
C00L P1 Ir1 113.56(11) . . ?
C00L P1 C00K 101.78(16) . . ?
C00M P1 Ir1 114.85(11) . . ?
C00M P1 C00K 107.89(16) . . ?
C00M P1 C00L 103.26(16) . . ?
O00I S004 O00S 113.99(19) . . ?
O00I S004 C01T 101.9(2) . . ?
O00S S004 C01T 102.7(2) . . ?
O015 S004 O00I 115.7(2) . . ?
O015 S004 O00S 116.0(2) . . ?
O015 S004 C01T 103.9(2) . . ?
C12 O4 C13 114.9(3) . . ?
C2 O1 C16 119.0(3) . . ?
C5 C4 Ir1 113.8(3) . . ?
C3 C4 Ir1 116.3(2) . . ?
C3 C4 C5 129.9(3) . . ?
C2 C1 Ir1 113.6(2) . . ?
C14 O6 C15 114.9(3) . . ?
C4 C5 C9 133.0(3) . . ?
C4 C5 C6 115.8(3) . . ?
C6 C5 C9 111.2(3) . . ?
C6 C7 Ir1 114.0(3) . . ?
C00P C00K P1 119.4(3) . . ?
C014 C00K P1 121.8(3) . . ?
C014 C00K C00P 118.5(3) . . ?
C00T C00L P1 121.0(2) . . ?
C00T C00L C016 118.8(3) . . ?
C016 C00L P1 119.8(3) . . ?
C010 C00M P1 117.3(3) . . ?
C013 C00M P1 123.0(3) . . ?
C013 C00M C010 119.6(3) . . ?
C011 C00N P2 117.1(3) . . ?
C011 C00N C012 118.3(3) . . ?
C012 C00N P2 124.2(3) . . ?
O1 C2 C1 128.5(3) . . ?
O1 C2 C3 114.3(3) . . ?
C1 C2 C3 117.2(3) . . ?
C017 C00P C00K 120.7(3) . . ?
O2 C8 Ir1 175.4(3) . . ?
C00Z C00R P2 119.9(3) . . ?
C00Z C00R C01E 118.7(3) . . ?
C01E C00R P2 121.1(3) . . ?
C01S C00T C00L 120.9(3) . . ?
C00X C00U P2 119.2(3) . . ?
C019 C00U P2 122.9(3) . . ?
C019 C00U C00X 117.9(3) . . ?
C4 C3 C2 114.4(3) . . ?
C5 C9 C10 103.1(3) . . ?
C01J C00X C00U 121.1(3) . . ?
C5 C6 C11 110.7(3) . . ?
C7 C6 C5 116.6(3) . . ?
C7 C6 C11 132.6(3) . . ?
C01R C00Z C00R 120.8(4) . . ?
C01X C010 C00M 120.4(4) . . ?
C00N C011 C01D 121.0(3) . . ?
C01M C012 C00N 120.7(4) . . ?
C01I C013 C00M 119.8(4) . . ?
C01F C014 C00K 120.0(3) . . ?
C01K C016 C00L 120.1(3) . . ?
C01G C017 C00P 120.3(4) . . ?
O5 C14 O6 124.9(3) . . ?
O5 C14 C10 125.7(3) . . ?
O6 C14 C10 109.3(3) . . ?
C01O C019 C00U 120.6(3) . . ?
C6 C11 C10 102.9(3) . . ?
O4 C12 C10 111.1(3) . . ?
O3 C12 O4 124.0(3) . . ?
O3 C12 C10 124.7(3) . . ?
C01Q C01D C011 120.4(4) . . ?
C01W C01E C00R 119.7(4) . . ?
C01G C01F C014 120.4(3) . . ?
C017 C01G C01F 119.9(4) . . ?
C9 C10 C11 105.3(3) . . ?
C14 C10 C9 110.7(3) . . ?
C14 C10 C11 111.7(3) . . ?
C12 C10 C9 109.0(3) . . ?
C12 C10 C14 111.8(3) . . ?
C12 C10 C11 108.1(3) . . ?
C01V C01I C013 120.4(4) . . ?
C01P C01J C00X 119.9(3) . . ?
C01U C01K C016 120.8(3) . . ?
O1 C16 C17 105.9(3) . . ?
C012 C01M C01Q 120.6(3) . . ?
C01P C01O C019 120.7(3) . . ?
C01O C01P C01J 119.7(4) . . ?
C01D C01Q C01M 119.0(3) . . ?
C01Z C01R C00Z 119.8(4) . . ?
C00T C01S C01U 119.8(4) . . ?
F00D C01T S004 111.7(3) . . ?
F00F C01T S004 111.4(3) . . ?
F00F C01T F00D 106.2(4) . . ?
F01B C01T S004 111.3(3) . . ?
F01B C01T F00D 107.0(4) . . ?
F01B C01T F00F 108.9(4) . . ?
C01K C01U C01S 119.7(4) . . ?
C01I C01V C01X 120.8(4) . . ?
C01Z C01W C01E 120.7(4) . . ?
C01V C01X C010 118.9(4) . . ?
C01R C01Z C01W 120.3(4) . . ?
Cl1 C021 Cl00 111.5(2) . . ?

_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_123
_database_code_depnum_ccdc_archive 'CCDC 2090503'
loop_
_audit_author_name
_audit_author_address
'jinhua li'
;college of chemistry, Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_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         'C65 H57 Ir N O5 P2, C F3 O3 S'
_chemical_formula_sum            'C66 H57 F3 Ir N O8 P2 S'
_chemical_formula_weight         1335.32
_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'
S S 0.3331 0.5567 '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                   11.7694(5)
_cell_length_b                   14.4795(6)
_cell_length_c                   17.2788(7)
_cell_angle_alpha                99.712(2)
_cell_angle_beta                 91.494(2)
_cell_angle_gamma                95.634(2)
_cell_volume                     2885.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.51
_cell_measurement_theta_min      3.70
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    5.905
_exptl_absorpt_correction_T_max  0.1580
_exptl_absorpt_correction_T_min  0.0456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1294 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.2886.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30934
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        60.000
_diffrn_reflns_theta_max         60.000
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8337
_reflns_number_total             8522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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         3.787
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0903P)²+1.8169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1238
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.033) H7(0.037) H1(0.033) H10A(0.036) H10B(0.036) H00S(0.038)
 H00T(0.038) H00V(0.045) H00W(0.041) H00X(0.038) H00Y(0.037) H16A(0.039)
 H16B(0.039) H17A(0.038) H17B(0.038) H011(0.043) H013(0.044) H016(0.039)
 H018(0.039) H019(0.051) H01A(0.041) H01B(0.043) H01D(0.044) H01E(0.045)
 H01F(0.044) H9A(0.036) H9B(0.036) H01I(0.04) H01J(0.043) H01K(0.045)
 H01L(0.042) H01M(0.051) H01N(0.045) H01O(0.052) H01P(0.042) H01Q(0.046)
 H01R(0.049) H01T(0.042) H01V(0.044) H01W(0.056) H01X(0.051) H01Y(0.045)
 H01Z(0.046) H020(0.049) H021(0.064) H022(0.047) H024(0.049) H025(0.048)
 H026(0.046) H027(0.068) H028(0.07) H13A(0.086) H13B(0.086) H13C(0.086)
 H15A(0.099) H15B(0.099) H15C(0.099)
 Fixed X: H3(0.827035) H7(0.788315) H1(0.841001) H10A(0.84592) H10B(0.712495)
 H00S(1.200906) H00T(1.062364) H00V(1.127903) H00W(1.008501) H00X(0.930106)
 H00Y(1.058142) H16A(0.978519) H16B(0.961487) H17A(0.819385) H17B(0.886789)
 H011(0.919498) H013(1.022688) H016(0.564211) H018(0.622943) H019(1.269338)
 H01A(0.399066) H01B(1.098664) H01D(1.111062) H01E(1.326926) H01F(0.551433)
 H9A(0.732658) H9B(0.86202) H01I(0.656374) H01J(1.219584) H01K(1.297034)
 H01L(1.114075) H01M(0.37861) H01N(1.103256) H01O(0.499439) H01P(1.235333)
 H01Q(1.252261) H01R(1.259771) H01T(0.447005) H01V(0.518544) H01W(0.514134)
 H01X(0.938844) H01Y(0.577511) H01Z(0.297843) H020(0.357419) H021(0.575393)
 H022(0.704351) H024(0.440166) H025(1.084871) H026(0.520405) H027(0.808828)
 H028(0.627055) H13A(0.430433) H13B(0.428535) H13C(0.407605) H15A(0.754429)
 H15B(0.876435) H15C(0.790466)
 Fixed Y: H3(0.094651) H7(0.484599) H1(0.206595) H10A(0.438451) H10B(0.448893)
 H00S(0.238429) H00T(0.196573) H00V(0.296393) H00W(0.341232) H00X(0.548876)
 H00Y(0.474733) H16A(0.09435) H16B(-0.018048) H17A(-0.040828) H17B(-0.091812)
 H011(-0.073914) H013(0.700271) H016(0.203346) H018(0.487379) H019(0.045545)
 H01A(0.26605) H01B(0.447539) H01D(0.268701) H01E(0.594008) H01F(0.104474)
 H9A(0.175703) H9B(0.220575) H01I(0.207851) H01J(0.722246) H01K(0.159927)
 H01L(0.171513) H01M(0.40956) H01N(0.033431) H01O(-0.075866) H01P(0.442485)
 H01Q(0.173451) H01R(-0.004747) H01T(0.398564) H01V(0.588875) H01W(-0.049723)
 H01X(0.112019) H01Y(0.209661) H01Z(0.367742) H020(0.529852) H021(-0.049167)
 H022(-0.041594) H024(0.31298) H025(-0.062454) H026(0.050598) H027(0.102475)
 H028(0.021835) H13A(0.307047) H13B(0.417711) H13C(0.345802) H15A(0.182516)
 H15B(0.224857) H15C(0.293737)
 Fixed Z: H3(0.66358) H7(0.735963) H1(0.897906) H10A(0.555105) H10B(0.568679)
 H00S(0.771628) H00T(0.681512) H00V(0.480976) H00W(0.95105) H00X(0.832455)
 H00Y(0.676109) H16A(0.898117) H16B(0.877277) H17A(0.701948) H17B(0.761245)
 H011(0.584951) H013(0.873706) H016(0.643079) H018(0.803016) H019(0.714727)
 H01A(0.702736) H01B(0.542565) H01D(1.035944) H01E(0.876801) H01F(0.8486)
 H9A(0.534864) H9B(0.527498) H01I(0.940742) H01J(0.898046) H01K(0.856041)
 H01L(0.551314) H01M(1.01863) H01N(0.786416) H01O(0.641494) H01P(0.832547)
 H01Q(0.988177) H01R(0.578233) H01T(0.892859) H01V(0.746877) H01W(0.778482)
 H01X(1.032481) H01Y(1.062911) H01Z(0.643611) H020(0.664793) H021(0.974006)
 H022(0.874447) H024(1.103951) H025(0.514363) H026(0.573817) H027(1.132815)
 H028(1.102441) H13A(0.401996) H13B(0.431632) H13C(0.491971) H15A(0.263357)
 H15B(0.30404) H15C(0.277306)
;
_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 0.80976(2) 0.33065(2) 0.80277(2) 0.02433(12) Uani 1 1 d . . . . .
P2 P 1.00932(9) 0.36076(8) 0.79304(6) 0.0262(2) Uani 1 1 d . . . . .
S003 S 0.23152(10) 0.27400(8) 0.20449(6) 0.0351(3) Uani 1 1 d . . . . .
P1 P 0.60916(10) 0.29002(8) 0.80337(7) 0.0276(3) Uani 1 1 d . . . . .
F005 F 0.2453(3) 0.3751(2) 0.34634(18) 0.0481(7) Uani 1 1 d . . . . .
F006 F 0.0754(3) 0.3456(3) 0.29602(19) 0.0586(9) Uani 1 1 d . . . . .
O007 O 0.2478(3) 0.3610(2) 0.1752(2) 0.0370(7) Uani 1 1 d . . . . .
O1 O 0.8028(3) 0.4704(2) 0.9571(2) 0.0418(8) Uani 1 1 d . . . . .
O3 O 0.5719(3) 0.3679(3) 0.4651(2) 0.0461(8) Uani 1 1 d . . . . .
O00A O 0.1414(3) 0.2075(2) 0.16418(19) 0.0420(8) Uani 1 1 d . . . . .
O4 O 0.8703(3) 0.3718(3) 0.4165(2) 0.0506(9) Uani 1 1 d . . . . .
O5 O 0.7466(3) 0.2451(3) 0.37515(19) 0.0467(8) Uani 1 1 d . . . . .
O2 O 0.5511(3) 0.2267(3) 0.5033(2) 0.0442(8) Uani 1 1 d . . . . .
O00E O 0.3348(4) 0.2351(3) 0.2219(2) 0.0556(10) Uani 1 1 d . . . . .
F00F F 0.1599(4) 0.2371(2) 0.33976(18) 0.0745(12) Uani 1 1 d . . . . .
N1 N 0.8740(3) 0.0450(3) 0.8028(2) 0.0321(8) Uani 1 1 d . . . . .
C5 C 0.7919(3) 0.2748(3) 0.6328(2) 0.0263(9) Uani 1 1 d . . . . .
C4 C 0.8102(4) 0.2345(3) 0.6992(3) 0.0272(9) Uani 1 1 d . . . . .
C6 C 0.7837(4) 0.3718(3) 0.6453(3) 0.0289(9) Uani 1 1 d . . . . .
C3 C 0.8278(4) 0.1442(3) 0.7074(3) 0.0273(9) Uani 1 1 d . . . . .
H3 H 0.827035 0.094651 0.663580 0.033 Uiso 1 1 calc R . . . .
C7 C 0.7913(4) 0.4186(3) 0.7218(3) 0.0305(9) Uani 1 1 d . . . . .
H7 H 0.788315 0.484599 0.735963 0.037 Uiso 1 1 calc R . . . .
C1 C 0.8363(3) 0.2092(3) 0.8434(2) 0.0276(9) Uani 1 1 d . . . . .
H1 H 0.841001 0.206595 0.897906 0.033 Uiso 1 1 calc R . . . .
C8 C 0.8053(4) 0.4206(3) 0.9019(3) 0.0345(11) Uani 1 1 d . . . . .
C00O C 1.0551(4) 0.3383(3) 0.6923(3) 0.0276(9) Uani 1 1 d . . . . .
C2 C 0.8473(4) 0.1297(3) 0.7855(3) 0.0280(9) Uani 1 1 d . . . . .
C10 C 0.7727(4) 0.4056(3) 0.5678(2) 0.0304(9) Uani 1 1 d . . . . .
H10A H 0.845920 0.438451 0.555105 0.036 Uiso 1 1 calc R . . . .
H10B H 0.712495 0.448893 0.568679 0.036 Uiso 1 1 calc R . . . .
C00R C 0.5626(4) 0.1698(3) 0.7532(3) 0.0303(10) Uani 1 1 d . . . . .
C00S C 1.1803(4) 0.2428(3) 0.8248(3) 0.0320(9) Uani 1 1 d . . . . .
H00S H 1.200906 0.238429 0.771628 0.038 Uiso 1 1 calc R . . . .
C00T C 1.0714(4) 0.2481(3) 0.6539(3) 0.0316(9) Uani 1 1 d . . . . .
H00T H 1.062364 0.196573 0.681512 0.038 Uiso 1 1 calc R . . . .
C00U C 1.0917(4) 0.2949(3) 0.8519(3) 0.0298(10) Uani 1 1 d . . . . .
C00V C 1.1098(4) 0.3073(4) 0.5348(3) 0.0373(11) Uani 1 1 d . . . . .
H00V H 1.127903 0.296393 0.480976 0.045 Uiso 1 1 calc R . . . .
C00W C 1.0673(4) 0.3044(3) 0.9315(3) 0.0343(10) Uani 1 1 d . . . . .
H00W H 1.008501 0.341232 0.951050 0.041 Uiso 1 1 calc R . . . .
C00X C 1.0108(4) 0.5577(3) 0.8410(3) 0.0314(9) Uani 1 1 d . . . . .
H00X H 0.930106 0.548876 0.832455 0.038 Uiso 1 1 calc R . . . .
C00Y C 1.0673(4) 0.4127(3) 0.6505(3) 0.0306(10) Uani 1 1 d . . . . .
H00Y H 1.058142 0.474733 0.676109 0.037 Uiso 1 1 calc R . . . .
C16 C 0.9213(4) 0.0394(3) 0.8811(3) 0.0325(10) Uani 1 1 d . . . . .
H16A H 0.978519 0.094350 0.898117 0.039 Uiso 1 1 calc R . . . .
H16B H 0.961487 -0.018048 0.877277 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8867(4) -0.0332(3) 0.7389(3) 0.0319(9) Uani 1 1 d . . . . .
H17A H 0.819385 -0.040828 0.701948 0.038 Uiso 1 1 calc R . . . .
H17B H 0.886789 -0.091812 0.761245 0.038 Uiso 1 1 calc R . . . .
C011 C 0.9904(4) -0.0497(3) 0.6118(3) 0.0359(10) Uani 1 1 d . . . . .
H011 H 0.919498 -0.073914 0.584951 0.043 Uiso 1 1 calc R . . . .
C012 C 0.9950(4) -0.0213(3) 0.6928(3) 0.0326(10) Uani 1 1 d . . . . .
C013 C 1.0658(4) 0.6476(4) 0.8661(3) 0.0363(11) Uani 1 1 d . . . . .
H013 H 1.022688 0.700271 0.873706 0.044 Uiso 1 1 calc R . . . .
C014 C 0.5233(4) 0.3655(3) 0.7570(3) 0.0310(10) Uani 1 1 d . . . . .
C015 C 1.0735(4) 0.4815(3) 0.8285(2) 0.0284(9) Uani 1 1 d . . . . .
C016 C 0.5532(4) 0.1522(3) 0.6710(3) 0.0322(10) Uani 1 1 d . . . . .
H016 H 0.564211 0.203346 0.643079 0.039 Uiso 1 1 calc R . . . .
C14 C 0.7941(4) 0.3164(3) 0.4287(3) 0.0343(10) Uani 1 1 d . . . . .
C018 C 0.5569(4) 0.4628(3) 0.7704(3) 0.0326(10) Uani 1 1 d . . . . .
H018 H 0.622943 0.487379 0.803016 0.039 Uiso 1 1 calc R . . . .
C019 C 1.1983(5) 0.0208(4) 0.6883(3) 0.0428(11) Uani 1 1 d . . . . .
H019 H 1.269338 0.045545 0.714727 0.051 Uiso 1 1 calc R . . . .
C01A C 0.4248(4) 0.3314(3) 0.7107(3) 0.0343(10) Uani 1 1 d . . . . .
H01A H 0.399066 0.266050 0.702736 0.041 Uiso 1 1 calc R . . . .
C01B C 1.0929(4) 0.3969(4) 0.5712(3) 0.0357(11) Uani 1 1 d . . . . .
H01B H 1.098664 0.447539 0.542565 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7400(4) 0.3138(3) 0.5075(3) 0.0302(9) Uani 1 1 d . . . . .
C01D C 1.1277(4) 0.2608(3) 0.9819(3) 0.0365(10) Uani 1 1 d . . . . .
H01D H 1.111062 0.268701 1.035944 0.044 Uiso 1 1 calc R . . . .
C01E C 1.2464(4) 0.5848(3) 0.8676(3) 0.0377(11) Uani 1 1 d . . . . .
H01E H 1.326926 0.594008 0.876801 0.045 Uiso 1 1 calc R . . . .
C01F C 0.5467(4) 0.0939(3) 0.7928(3) 0.0367(10) Uani 1 1 d . . . . .
H01F H 0.551433 0.104474 0.848600 0.044 Uiso 1 1 calc R . . . .
C9 C 0.7857(4) 0.2343(3) 0.5462(3) 0.0301(9) Uani 1 1 d . . . . .
H9A H 0.732658 0.175703 0.534864 0.036 Uiso 1 1 calc R . . . .
H9B H 0.862020 0.220575 0.527498 0.036 Uiso 1 1 calc R . . . .
C01H C 0.5565(4) 0.2994(3) 0.9025(3) 0.0300(10) Uani 1 1 d . . . . .
C01I C 0.5971(4) 0.2465(3) 0.9553(3) 0.0332(10) Uani 1 1 d . . . . .
H01I H 0.656374 0.207851 0.940742 0.040 Uiso 1 1 calc R . . . .
C01J C 1.1827(4) 0.6607(3) 0.8799(3) 0.0356(10) Uani 1 1 d . . . . .
H01J H 1.219584 0.722246 0.898046 0.043 Uiso 1 1 calc R . . . .
C01K C 1.2385(4) 0.1972(3) 0.8754(3) 0.0373(10) Uani 1 1 d . . . . .
H01K H 1.297034 0.159927 0.856041 0.045 Uiso 1 1 calc R . . . .
C01L C 1.1005(4) 0.2328(3) 0.5763(3) 0.0349(10) Uani 1 1 d . . . . .
H01L H 1.114075 0.171513 0.551314 0.042 Uiso 1 1 calc R . . . .
C01M C 0.4329(4) 0.3667(4) 1.0022(3) 0.0425(12) Uani 1 1 d . . . . .
H01M H 0.378610 0.409560 1.018630 0.051 Uiso 1 1 calc R . . . .
C01N C 1.0991(4) 0.0139(3) 0.7310(3) 0.0372(10) Uani 1 1 d . . . . .
H01N H 1.103256 0.033431 0.786416 0.045 Uiso 1 1 calc R . . . .
C01O C 0.5148(4) -0.0135(4) 0.6698(3) 0.0435(12) Uani 1 1 d . . . . .
H01O H 0.499439 -0.075866 0.641494 0.052 Uiso 1 1 calc R . . . .
C01P C 1.1919(4) 0.4949(3) 0.8415(3) 0.0353(10) Uani 1 1 d . . . . .
H01P H 1.235333 0.442485 0.832547 0.042 Uiso 1 1 calc R . . . .
C01Q C 1.2125(4) 0.2054(3) 0.9540(3) 0.0380(11) Uani 1 1 d . . . . .
H01Q H 1.252261 0.173451 0.988177 0.046 Uiso 1 1 calc R . . . .
C01R C 1.1926(4) -0.0085(3) 0.6073(3) 0.0411(11) Uani 1 1 d . . . . .
H01R H 1.259771 -0.004747 0.578233 0.049 Uiso 1 1 calc R . . . .
C01S C 0.8329(4) 0.0370(3) 0.9434(3) 0.0325(10) Uani 1 1 d . . . . .
C01T C 0.4744(4) 0.3607(3) 0.9276(3) 0.0347(10) Uani 1 1 d . . . . .
H01T H 0.447005 0.398564 0.892859 0.042 Uiso 1 1 calc R . . . .
C12 C 0.6104(4) 0.2954(4) 0.4930(3) 0.0358(10) Uani 1 1 d . . . . .
C01V C 0.4951(4) 0.5231(3) 0.7369(3) 0.0366(10) Uani 1 1 d . . . . .
H01V H 0.518544 0.588875 0.746877 0.044 Uiso 1 1 calc R . . . .
C01W C 0.5237(5) 0.0019(4) 0.7511(3) 0.0464(13) Uani 1 1 d . . . . .
H01W H 0.514134 -0.049723 0.778482 0.056 Uiso 1 1 calc R . . . .
C01X C 0.8648(5) 0.0793(3) 1.0205(3) 0.0427(12) Uani 1 1 d . . . . .
H01X H 0.938844 0.112019 1.032481 0.051 Uiso 1 1 calc R . . . .
C01Y C 0.5523(4) 0.2493(4) 1.0288(3) 0.0377(11) Uani 1 1 d . . . . .
H01Y H 0.577511 0.209661 1.062911 0.045 Uiso 1 1 calc R . . . .
C01Z C 0.3640(4) 0.3920(4) 0.6762(3) 0.0385(11) Uani 1 1 d . . . . .
H01Z H 0.297843 0.367742 0.643611 0.046 Uiso 1 1 calc R . . . .
C020 C 0.3990(4) 0.4884(4) 0.6888(3) 0.0407(11) Uani 1 1 d . . . . .
H020 H 0.357419 0.529852 0.664793 0.049 Uiso 1 1 calc R . . . .
C021 C 0.6494(5) -0.0165(4) 0.9860(4) 0.0535(15) Uani 1 1 d . . . . .
H021 H 0.575393 -0.049167 0.974006 0.064 Uiso 1 1 calc R . . . .
C022 C 0.7258(5) -0.0115(4) 0.9267(3) 0.0394(11) Uani 1 1 d . . . . .
H022 H 0.704351 -0.041594 0.874447 0.047 Uiso 1 1 calc R . . . .
C023 C 0.1754(5) 0.3088(3) 0.3017(3) 0.0392(11) Uani 1 1 d . . . . .
C024 C 0.4701(4) 0.3102(4) 1.0532(3) 0.0411(11) Uani 1 1 d . . . . .
H024 H 0.440166 0.312980 1.103951 0.049 Uiso 1 1 calc R . . . .
C025 C 1.0891(4) -0.0430(3) 0.5698(3) 0.0402(11) Uani 1 1 d . . . . .
H025 H 1.084871 -0.062454 0.514363 0.048 Uiso 1 1 calc R . . . .
C026 C 0.5282(4) 0.0613(4) 0.6296(3) 0.0387(11) Uani 1 1 d . . . . .
H026 H 0.520405 0.050598 0.573817 0.046 Uiso 1 1 calc R . . . .
C027 C 0.7875(6) 0.0736(4) 1.0802(3) 0.0563(16) Uani 1 1 d . . . . .
H027 H 0.808828 0.102475 1.132815 0.068 Uiso 1 1 calc R . . . .
C028 C 0.6799(6) 0.0257(4) 1.0622(4) 0.0586(17) Uani 1 1 d . . . . .
H028 H 0.627055 0.021835 1.102441 0.070 Uiso 1 1 calc R . . . .
C13 C 0.4496(5) 0.3589(5) 0.4461(4) 0.0572(15) Uani 1 1 d . . . . .
H13A H 0.430433 0.307047 0.401996 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.428535 0.417711 0.431632 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.407605 0.345802 0.491971 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.7960(7) 0.2358(5) 0.2988(3) 0.0660(17) Uani 1 1 d . . . . .
H15A H 0.754429 0.182516 0.263357 0.099 Uiso 1 1 calc GR . . . .
H15B H 0.876435 0.224857 0.304040 0.099 Uiso 1 1 calc GR . . . .
H15C H 0.790466 0.293737 0.277306 0.099 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 P2 2.3619(11) . ?
Ir1 P1 2.3772(11) . ?
Ir1 C4 2.075(4) . ?
Ir1 C7 2.065(5) . ?
Ir1 C1 2.048(4) . ?
Ir1 C8 1.975(5) . ?
P2 C00O 1.821(4) . ?
P2 C00U 1.827(5) . ?
P2 C015 1.832(4) . ?
S003 O007 1.434(4) . ?
S003 O00A 1.439(4) . ?
S003 O00E 1.435(4) . ?
S003 C023 1.830(5) . ?
P1 C00R 1.834(5) . ?
P1 C014 1.824(5) . ?
P1 C01H 1.825(5) . ?
F005 C023 1.325(6) . ?
F006 C023 1.347(7) . ?
O1 C8 1.097(6) . ?
O3 C12 1.338(6) . ?
O3 C13 1.456(7) . ?
O4 C14 1.192(6) . ?
O5 C14 1.331(6) . ?
O5 C15 1.446(7) . ?
O2 C12 1.199(6) . ?
F00F C023 1.320(6) . ?
N1 C2 1.374(6) . ?
N1 C16 1.467(6) . ?
N1 C17 1.463(6) . ?
C5 C4 1.392(7) . ?
C5 C6 1.398(6) . ?
C5 C9 1.509(6) . ?
C4 C3 1.375(7) . ?
C6 C7 1.377(7) . ?
C6 C10 1.509(6) . ?
C3 C2 1.415(6) . ?
C1 C2 1.411(6) . ?
C00O C00T 1.395(7) . ?
C00O C00Y 1.394(7) . ?
C10 C11 1.553(6) . ?
C00R C016 1.400(7) . ?
C00R C01F 1.389(7) . ?
C00S C00U 1.392(7) . ?
C00S C01K 1.386(7) . ?
C00T C01L 1.379(7) . ?
C00U C00W 1.399(7) . ?
C00V C01B 1.378(8) . ?
C00V C01L 1.390(7) . ?
C00W C01D 1.379(7) . ?
C00X C013 1.389(7) . ?
C00X C015 1.377(7) . ?
C00Y C01B 1.395(7) . ?
C16 C01S 1.519(7) . ?
C17 C012 1.531(7) . ?
C011 C012 1.389(7) . ?
C011 C025 1.389(7) . ?
C012 C01N 1.385(7) . ?
C013 C01J 1.380(7) . ?
C014 C018 1.404(7) . ?
C014 C01A 1.391(7) . ?
C015 C01P 1.395(7) . ?
C016 C026 1.388(7) . ?
C14 C11 1.523(7) . ?
C018 C01V 1.378(7) . ?
C019 C01N 1.401(7) . ?
C019 C01R 1.390(8) . ?
C01A C01Z 1.384(7) . ?
C11 C9 1.558(6) . ?
C11 C12 1.529(7) . ?
C01D C01Q 1.387(8) . ?
C01E C01J 1.380(7) . ?
C01E C01P 1.390(7) . ?
C01F C01W 1.400(8) . ?
C01H C01I 1.390(7) . ?
C01H C01T 1.403(7) . ?
C01I C01Y 1.383(7) . ?
C01K C01Q 1.387(7) . ?
C01M C01T 1.382(7) . ?
C01M C024 1.389(8) . ?
C01O C01W 1.384(8) . ?
C01O C026 1.381(8) . ?
C01R C025 1.373(8) . ?
C01S C01X 1.394(7) . ?
C01S C022 1.380(8) . ?
C01V C020 1.386(7) . ?
C01X C027 1.401(8) . ?
C01Y C024 1.397(8) . ?
C01Z C020 1.395(8) . ?
C021 C022 1.388(8) . ?
C021 C028 1.376(10) . ?
C027 C028 1.385(10) . ?

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
P2 Ir1 P1 175.20(3) . . ?
C4 Ir1 P2 87.32(13) . . ?
C4 Ir1 P1 87.91(13) . . ?
C7 Ir1 P2 87.43(12) . . ?
C7 Ir1 P1 92.27(12) . . ?
C7 Ir1 C4 79.97(19) . . ?
C1 Ir1 P2 88.83(12) . . ?
C1 Ir1 P1 89.65(12) . . ?
C1 Ir1 C4 77.98(18) . . ?
C1 Ir1 C7 157.78(19) . . ?
C8 Ir1 P2 94.14(15) . . ?
C8 Ir1 P1 90.63(15) . . ?
C8 Ir1 C4 178.48(15) . . ?
C8 Ir1 C7 100.5(2) . . ?
C8 Ir1 C1 101.61(19) . . ?
C00O P2 Ir1 113.20(14) . . ?
C00O P2 C00U 108.4(2) . . ?
C00O P2 C015 102.5(2) . . ?
C00U P2 Ir1 113.31(15) . . ?
C00U P2 C015 101.1(2) . . ?
C015 P2 Ir1 117.04(15) . . ?
O007 S003 O00A 114.6(2) . . ?
O007 S003 O00E 114.9(2) . . ?
O007 S003 C023 103.2(2) . . ?
O00A S003 C023 103.1(2) . . ?
O00E S003 O00A 115.5(2) . . ?
O00E S003 C023 103.0(2) . . ?
C00R P1 Ir1 113.51(15) . . ?
C014 P1 Ir1 114.49(15) . . ?
C014 P1 C00R 105.2(2) . . ?
C014 P1 C01H 103.6(2) . . ?
C01H P1 Ir1 112.65(15) . . ?
C01H P1 C00R 106.4(2) . . ?
C12 O3 C13 115.6(4) . . ?
C14 O5 C15 115.5(4) . . ?
C2 N1 C16 120.3(4) . . ?
C2 N1 C17 119.7(4) . . ?
C17 N1 C16 117.8(4) . . ?
C4 C5 C6 116.8(4) . . ?
C4 C5 C9 131.9(4) . . ?
C6 C5 C9 111.2(4) . . ?
C5 C4 Ir1 112.5(3) . . ?
C3 C4 Ir1 115.9(3) . . ?
C3 C4 C5 131.6(4) . . ?
C5 C6 C10 110.3(4) . . ?
C7 C6 C5 117.5(4) . . ?
C7 C6 C10 132.2(4) . . ?
C4 C3 C2 115.6(4) . . ?
C6 C7 Ir1 113.1(3) . . ?
C2 C1 Ir1 116.0(3) . . ?
O1 C8 Ir1 179.8(5) . . ?
C00T C00O P2 122.3(3) . . ?
C00Y C00O P2 118.9(3) . . ?
C00Y C00O C00T 118.7(4) . . ?
N1 C2 C3 122.4(4) . . ?
N1 C2 C1 123.2(4) . . ?
C1 C2 C3 114.3(4) . . ?
C6 C10 C11 103.9(3) . . ?
C016 C00R P1 118.5(4) . . ?
C01F C00R P1 122.7(4) . . ?
C01F C00R C016 118.5(4) . . ?
C01K C00S C00U 120.0(4) . . ?
C01L C00T C00O 120.8(4) . . ?
C00S C00U P2 125.1(4) . . ?
C00S C00U C00W 118.7(4) . . ?
C00W C00U P2 116.0(4) . . ?
C01B C00V C01L 120.4(4) . . ?
C01D C00W C00U 120.8(5) . . ?
C015 C00X C013 119.9(4) . . ?
C00O C00Y C01B 120.6(4) . . ?
N1 C16 C01S 114.4(4) . . ?
N1 C17 C012 114.6(4) . . ?
C012 C011 C025 120.4(5) . . ?
C011 C012 C17 119.9(4) . . ?
C01N C012 C17 121.0(4) . . ?
C01N C012 C011 119.1(5) . . ?
C01J C013 C00X 120.4(5) . . ?
C018 C014 P1 118.3(3) . . ?
C01A C014 P1 123.0(4) . . ?
C01A C014 C018 118.7(4) . . ?
C00X C015 P2 123.1(3) . . ?
C00X C015 C01P 119.8(4) . . ?
C01P C015 P2 117.1(3) . . ?
C026 C016 C00R 121.1(5) . . ?
O4 C14 O5 124.3(4) . . ?
O4 C14 C11 125.6(4) . . ?
O5 C14 C11 110.1(4) . . ?
C01V C018 C014 120.7(4) . . ?
C01R C019 C01N 120.0(5) . . ?
C01Z C01A C014 120.4(5) . . ?
C00V C01B C00Y 119.6(5) . . ?
C10 C11 C9 104.9(3) . . ?
C14 C11 C10 112.7(4) . . ?
C14 C11 C9 109.8(4) . . ?
C14 C11 C12 108.2(4) . . ?
C12 C11 C10 110.9(4) . . ?
C12 C11 C9 110.3(4) . . ?
C00W C01D C01Q 120.3(4) . . ?
C01J C01E C01P 119.6(4) . . ?
C00R C01F C01W 120.5(5) . . ?
C5 C9 C11 103.3(3) . . ?
C01I C01H P1 121.0(4) . . ?
C01I C01H C01T 118.2(4) . . ?
C01T C01H P1 120.8(4) . . ?
C01Y C01I C01H 121.0(5) . . ?
C013 C01J C01E 120.2(4) . . ?
C00S C01K C01Q 120.9(5) . . ?
C00T C01L C00V 119.9(4) . . ?
C01T C01M C024 120.3(5) . . ?
C012 C01N C019 120.3(5) . . ?
C026 C01O C01W 120.4(5) . . ?
C01E C01P C015 120.1(4) . . ?
C01K C01Q C01D 119.1(4) . . ?
C025 C01R C019 119.4(5) . . ?
C01X C01S C16 118.5(4) . . ?
C022 C01S C16 121.7(4) . . ?
C022 C01S C01X 119.7(5) . . ?
C01M C01T C01H 121.0(5) . . ?
O3 C12 C11 109.3(4) . . ?
O2 C12 O3 124.3(4) . . ?
O2 C12 C11 126.3(4) . . ?
C018 C01V C020 120.4(5) . . ?
C01O C01W C01F 119.8(5) . . ?
C01S C01X C027 119.9(5) . . ?
C01I C01Y C024 120.3(5) . . ?
C01A C01Z C020 120.5(5) . . ?
C01V C020 C01Z 119.2(5) . . ?
C028 C021 C022 120.5(6) . . ?
C01S C022 C021 120.1(5) . . ?
F005 C023 S003 111.7(4) . . ?
F005 C023 F006 106.0(4) . . ?
F006 C023 S003 111.0(3) . . ?
F00F C023 S003 111.9(4) . . ?
F00F C023 F005 107.3(4) . . ?
F00F C023 F006 108.7(4) . . ?
C01M C024 C01Y 119.1(5) . . ?
C01R C025 C011 120.8(5) . . ?
C01O C026 C016 119.7(5) . . ?
C028 C027 C01X 119.6(6) . . ?
C021 C028 C027 120.1(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.313 0.123 0.478 44.1 0.0 ?
2 0.435 0.757 0.756 25.1 1.0 ?
3 0.565 0.243 0.244 25.1 2.1 ?
4 0.687 0.877 0.522 44.1 0.0 ?

_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_ljh20060308_0m
_database_code_depnum_ccdc_archive 'CCDC 2090498'
loop_
_audit_author_name
_audit_author_address
'jinhua li'
;college of chemistry, Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-07-24
_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         'C58 H50 Ir O5 P2 S, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C60 H52 Cl2 F3 Ir O8 P2 S2'
_chemical_formula_weight         1347.17
_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'
Cl Cl 0.3639 0.7018 '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'
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'
S S 0.3331 0.5567 '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                   11.8748(9)
_cell_length_b                   15.7834(11)
_cell_length_c                   16.8217(11)
_cell_angle_alpha                66.142(3)
_cell_angle_beta                 82.914(3)
_cell_angle_gamma                83.728(3)
_cell_volume                     2855.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8931
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      66.559
_cell_measurement_theta_min      3.756
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    7.140
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1350 before and 0.0922 after correction.
The Ratio of minimum to maximum transmission is 0.7149.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            107793
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.752
_diffrn_reflns_theta_max         66.752
_diffrn_reflns_theta_min         2.883
_diffrn_ambient_temperature      106.0
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9714
_reflns_number_total             10075
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         10075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.031
_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)+(0.0395P)²+5.5787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00G(0.029) H11A(0.027) H11B(0.027) H00K(0.041) H9A(0.023)
 H9B(0.023) H00P(0.033) H00Q(0.036) H00R(0.033) H7(0.019) H00U(0.022)
 H00V(0.023) H00X(0.033) H010(0.039) H012(0.031) H013(0.028) H3(0.018)
 H13A(0.079) H13B(0.079) H13C(0.079) H016(0.037) H21(0.03) H01A(0.066)
 H01C(0.066) H019(0.04) H01B(0.034) H01E(0.026) H01F(0.029) H01G(0.036)
 H01H(0.038) H01I(0.026) H01J(0.028) H15A(0.104) H15B(0.104) H15C(0.104)
 H22A(0.065) H22B(0.065) H22C(0.065) H17(0.032) H01O(0.03) H01P(0.022)
 H01Q(0.034) H18(0.038) H01S(0.04) H01T(0.03) H01V(0.042) H01W(0.031)
 H01X(0.047) H01Y(0.045) H1(0.018) H020(0.03) H20(0.035)
 Fixed X: H00G(0.465816) H11A(0.371253) H11B(0.235275) H00K(-0.156225)
 H9A(0.325976) H9B(0.44346) H00P(0.14902) H00Q(0.828088) H00R(-0.028722)
 H7(0.293726) H00U(0.635277) H00V(0.417324) H00X(0.650914) H010(-0.028347)
 H012(0.694253) H013(0.233669) H3(0.424955) H13A(-0.003535) H13B(-0.02977)
 H13C(-0.039846) H016(0.875509) H21(0.606024) H01A(1.125003) H01C(1.034036)
 H019(-0.122055) H01B(0.166952) H01E(0.543078) H01F(0.744988) H01G(0.791046)
 H01H(-0.011998) H01I(0.698244) H01J(0.759724) H15A(0.387302) H15B(0.477684)
 H15C(0.36335) H22A(0.306474) H22B(0.437927) H22C(0.359752) H17(0.295199)
 H01O(0.119898) H01P(0.575975) H01Q(0.664514) H18(0.256597) H01S(0.097506)
 H01T(0.632031) H01V(0.156696) H01W(-0.043412) H01X(0.124945) H01Y(-0.149245)
 H1(0.409311) H020(0.112364) H20(0.563428)
 Fixed Y: H00G(0.782433) H11A(0.90607) H11B(0.900553) H00K(0.769636)
 H9A(0.736034) H9B(0.775331) H00P(0.253148) H00Q(0.293182) H00R(0.641921)
 H7(0.762071) H00U(0.604049) H00V(0.720232) H00X(0.759347) H010(0.281038)
 H012(0.868698) H013(0.373032) H3(0.551757) H13A(0.934737) H13B(1.014203)
 H13C(0.907533) H016(0.405153) H21(0.267613) H01A(0.921414) H01C(0.980799)
 H019(0.427134) H01B(0.637619) H01E(0.448501) H01F(0.622801) H01G(0.681184)
 H01H(0.826611) H01I(0.711848) H01J(0.541579) H15A(0.977358) H15B(0.991975)
 H15C(1.057956) H22A(0.088946) H22B(0.054959) H22C(0.007016) H17(0.245762)
 H01O(0.69983) H01P(0.80971) H01Q(0.317018) H18(0.132953) H01S(0.327661)
 H01T(0.917498) H01V(0.582267) H01W(0.545673) H01X(0.426873) H01Y(0.861681)
 H1(0.404567) H020(0.380454) H20(0.157874)
 Fixed Z: H00G(0.933043) H11A(0.542681) H11B(0.562695) H00K(0.612258)
 H9A(0.437797) H9B(0.442962) H00P(0.97416) H00Q(0.868822) H00R(0.632943)
 H7(0.735633) H00U(0.577966) H00V(0.838522) H00X(0.974008) H010(1.039577)
 H012(0.415629) H013(0.8549) H3(0.534207) H13A(0.361438) H13B(0.39858)
 H13C(0.463134) H016(0.73096) H21(0.787622) H01A(0.056897) H01C(0.095348)
 H019(0.984072) H01B(0.555784) H01E(0.892847) H01F(0.816119) H01G(0.91362)
 H01H(0.788786) H01I(0.441294) H01J(0.674219) H15A(0.178946) H15B(0.234671)
 H15C(0.21477) H22A(1.027959) H22B(1.037863) H22C(0.999113) H17(0.724928)
 H01O(0.808273) H01P(0.667108) H01Q(0.951314) H18(0.864369) H01S(0.631646)
 H01T(0.528254) H01V(0.447158) H01W(0.860664) H01X(0.485643) H01Y(0.689921)
 H1(0.798626) H020(0.741434) H20(0.929046)
;
_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 0.35155(2) 0.58726(2) 0.74824(2) 0.01118(5) Uani 1 1 d . . . . .
P2 P 0.54468(6) 0.61468(5) 0.74381(5) 0.01296(15) Uani 1 1 d . . . . .
S1 S 0.47700(7) 0.36112(5) 0.64017(5) 0.02260(17) Uani 1 1 d . . . . .
P1 P 0.16097(6) 0.55811(5) 0.74232(5) 0.01626(16) Uani 1 1 d . . . . .
S005 S 0.79653(8) 1.12946(6) 0.11134(6) 0.02842(19) Uani 1 1 d . . . . .
Cl00 Cl 1.16217(12) 0.90051(11) 0.19230(9) 0.0717(4) Uani 1 1 d . . . . .
Cl1 Cl 0.97996(11) 0.83415(13) 0.13831(17) 0.1081(8) Uani 1 1 d . . . . .
O1 O 0.3155(2) 0.53184(17) 0.94645(14) 0.0266(5) Uani 1 1 d . . . . .
O3 O 0.1209(2) 0.94389(18) 0.42730(19) 0.0398(7) Uani 1 1 d . . . . .
O4 O 0.4137(3) 0.9940(2) 0.38322(18) 0.0495(8) Uani 1 1 d . . . . .
O00B O 0.7722(2) 1.21909(16) 0.11520(16) 0.0286(5) Uani 1 1 d . . . . .
F00C F 0.8107(2) 1.06118(17) 0.28043(16) 0.0488(6) Uani 1 1 d . . . . .
O2 O 0.1303(2) 0.79446(19) 0.44759(18) 0.0380(6) Uani 1 1 d . . . . .
F00E F 0.7720(3) 0.96181(17) 0.23382(18) 0.0674(9) Uani 1 1 d . . . . .
O00F O 0.9158(3) 1.1035(2) 0.1015(2) 0.0541(8) Uani 1 1 d . . . . .
C00G C 0.5221(3) 0.7487(2) 0.9102(2) 0.0244(7) Uani 1 1 d . . . . .
H00G H 0.465816 0.782433 0.933043 0.029 Uiso 1 1 calc R . . . .
F00H F 0.6447(2) 1.0658(2) 0.24430(18) 0.0617(8) Uani 1 1 d . . . . .
C11 C 0.3062(3) 0.8703(2) 0.5458(2) 0.0227(7) Uani 1 1 d . . . . .
H11A H 0.371253 0.906070 0.542681 0.027 Uiso 1 1 calc R . . . .
H11B H 0.235275 0.900553 0.562695 0.027 Uiso 1 1 calc R . . . .
C5 C 0.3552(2) 0.7126(2) 0.56461(19) 0.0153(6) Uani 1 1 d . . . . .
C00K C -0.1002(3) 0.7551(3) 0.6524(3) 0.0343(9) Uani 1 1 d . . . . .
H00K H -0.156225 0.769636 0.612258 0.041 Uiso 1 1 calc R . . . .
C6 C 0.3226(3) 0.7706(2) 0.60898(19) 0.0160(6) Uani 1 1 d . . . . .
C9 C 0.3632(3) 0.7671(2) 0.46730(19) 0.0189(6) Uani 1 1 d . . . . .
H9A H 0.325976 0.736034 0.437797 0.023 Uiso 1 1 calc R . . . .
H9B H 0.443460 0.775331 0.442962 0.023 Uiso 1 1 calc R . . . .
O00N O 0.7262(3) 1.1094(2) 0.05906(19) 0.0512(8) Uani 1 1 d . . . . .
C4 C 0.3773(2) 0.6191(2) 0.61634(19) 0.0141(6) Uani 1 1 d . . . . .
C00P C 0.1105(3) 0.3129(3) 0.9515(2) 0.0274(8) Uani 1 1 d . . . . .
H00P H 0.149020 0.253148 0.974160 0.033 Uiso 1 1 calc R . . . .
C00Q C 0.7803(3) 0.3483(2) 0.8458(3) 0.0304(8) Uani 1 1 d . . . . .
H00Q H 0.828088 0.293182 0.868822 0.036 Uiso 1 1 calc R . . . .
C00R C -0.0240(3) 0.6798(3) 0.6641(2) 0.0275(7) Uani 1 1 d . . . . .
H00R H -0.028722 0.641921 0.632943 0.033 Uiso 1 1 calc R . . . .
O5 O 0.3392(3) 0.9306(2) 0.30721(16) 0.0509(9) Uani 1 1 d . . . . .
C7 C 0.3145(2) 0.7286(2) 0.69950(19) 0.0161(6) Uani 1 1 d . . . . .
H7 H 0.293726 0.762071 0.735633 0.019 Uiso 1 1 calc R . . . .
C00U C 0.6361(3) 0.6675(2) 0.5687(2) 0.0180(6) Uani 1 1 d . . . . .
H00U H 0.635277 0.604049 0.577966 0.022 Uiso 1 1 calc R . . . .
C00V C 0.4934(3) 0.7124(2) 0.8536(2) 0.0193(6) Uani 1 1 d . . . . .
H00V H 0.417324 0.720232 0.838522 0.023 Uiso 1 1 calc R . . . .
C00W C 0.5762(3) 0.6642(2) 0.81854(19) 0.0160(6) Uani 1 1 d . . . . .
C00X C 0.6321(3) 0.7360(3) 0.9337(2) 0.0276(8) Uani 1 1 d . . . . .
H00X H 0.650914 0.759347 0.974008 0.033 Uiso 1 1 calc R . . . .
C00Y C 0.1019(3) 0.4707(2) 0.8438(2) 0.0187(6) Uani 1 1 d . . . . .
C00Z C 0.6385(3) 0.5090(2) 0.7771(2) 0.0173(6) Uani 1 1 d . . . . .
C010 C 0.0052(3) 0.3293(3) 0.9902(2) 0.0324(9) Uani 1 1 d . . . . .
H010 H -0.028347 0.281038 1.039577 0.039 Uiso 1 1 calc R . . . .
C011 C 0.0602(3) 0.6587(2) 0.7214(2) 0.0221(7) Uani 1 1 d . . . . .
C012 C 0.6704(3) 0.8247(2) 0.4719(2) 0.0261(7) Uani 1 1 d . . . . .
H012 H 0.694253 0.868698 0.415629 0.031 Uiso 1 1 calc R . . . .
C013 C 0.1600(3) 0.3838(2) 0.8797(2) 0.0235(7) Uani 1 1 d . . . . .
H013 H 0.233669 0.373032 0.854900 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4119(2) 0.5451(2) 0.59323(19) 0.0153(6) Uani 1 1 d . . . . .
H3 H 0.424955 0.551757 0.534207 0.018 Uiso 1 1 calc R . . . .
C13 C 0.0023(4) 0.9506(3) 0.4113(3) 0.0524(12) Uani 1 1 d . . . . .
H13A H -0.003535 0.934737 0.361438 0.079 Uiso 1 1 calc GR . . . .
H13B H -0.029770 1.014203 0.398580 0.079 Uiso 1 1 calc GR . . . .
H13C H -0.039846 0.907533 0.463134 0.079 Uiso 1 1 calc GR . . . .
C016 C 0.8083(3) 0.4146(3) 0.7642(2) 0.0306(8) Uani 1 1 d . . . . .
H016 H 0.875509 0.405153 0.730960 0.037 Uiso 1 1 calc R . . . .
C21 C 0.5340(3) 0.2417(2) 0.8036(2) 0.0249(7) Uani 1 1 d . . . . .
H21 H 0.606024 0.267613 0.787622 0.030 Uiso 1 1 calc R . . . .
C018 C 1.0765(4) 0.9196(4) 0.1097(4) 0.0547(13) Uani 1 1 d . . . . .
H01A H 1.125003 0.921414 0.056897 0.066 Uiso 1 1 calc R . . . .
H01C H 1.034036 0.980799 0.095348 0.066 Uiso 1 1 calc R . . . .
C019 C -0.0505(3) 0.4157(3) 0.9568(2) 0.0333(9) Uani 1 1 d . . . . .
H019 H -0.122055 0.427134 0.984072 0.040 Uiso 1 1 calc R . . . .
C2 C 0.4265(2) 0.4588(2) 0.66430(19) 0.0156(6) Uani 1 1 d . . . . .
C01B C 0.1543(3) 0.5742(3) 0.5716(2) 0.0284(8) Uani 1 1 d . . . . .
H01B H 0.166952 0.637619 0.555784 0.034 Uiso 1 1 calc R . . . .
C10 C 0.2990(3) 0.8619(2) 0.4574(2) 0.0201(7) Uani 1 1 d . . . . .
C01D C 0.6009(2) 0.6952(2) 0.63743(19) 0.0147(6) Uani 1 1 d . . . . .
C01E C 0.6114(3) 0.4407(2) 0.8599(2) 0.0216(7) Uani 1 1 d . . . . .
H01E H 0.543078 0.448501 0.892847 0.026 Uiso 1 1 calc R . . . .
C01F C 0.6876(3) 0.6541(2) 0.8408(2) 0.0239(7) Uani 1 1 d . . . . .
H01F H 0.744988 0.622801 0.816119 0.029 Uiso 1 1 calc R . . . .
C01G C 0.7151(3) 0.6891(3) 0.8982(2) 0.0298(8) Uani 1 1 d . . . . .
H01G H 0.791046 0.681184 0.913620 0.036 Uiso 1 1 calc R . . . .
C01H C -0.0145(3) 0.7893(3) 0.7567(3) 0.0317(8) Uani 1 1 d . . . . .
H01H H -0.011998 0.826611 0.788786 0.038 Uiso 1 1 calc R . . . .
C01I C 0.6722(3) 0.7318(2) 0.4870(2) 0.0221(7) Uani 1 1 d . . . . .
H01I H 0.698244 0.711848 0.441294 0.026 Uiso 1 1 calc R . . . .
C01J C 0.7388(3) 0.4954(2) 0.7300(2) 0.0232(7) Uani 1 1 d . . . . .
H01J H 0.759724 0.541579 0.674219 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3966(5) 0.9947(4) 0.2274(3) 0.0697(18) Uani 1 1 d . . . . .
H15A H 0.387302 0.977358 0.178946 0.104 Uiso 1 1 calc GR . . . .
H15B H 0.477684 0.991975 0.234671 0.104 Uiso 1 1 calc GR . . . .
H15C H 0.363350 1.057956 0.214770 0.104 Uiso 1 1 calc GR . . . .
C22 C 0.3746(4) 0.0655(3) 1.0020(3) 0.0436(10) Uani 1 1 d . . . . .
H22A H 0.306474 0.088946 1.027959 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.437927 0.054959 1.037863 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.359752 0.007016 0.999113 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.3499(3) 0.2281(2) 0.7664(2) 0.0267(7) Uani 1 1 d . . . . .
H17 H 0.295199 0.245762 0.724928 0.032 Uiso 1 1 calc R . . . .
C01N C 0.1424(3) 0.5142(2) 0.6597(2) 0.0217(7) Uani 1 1 d . . . . .
C01O C 0.0638(3) 0.7139(2) 0.7683(2) 0.0248(7) Uani 1 1 d . . . . .
H01O H 0.119898 0.699830 0.808273 0.030 Uiso 1 1 calc R . . . .
C01P C 0.6000(3) 0.7894(2) 0.6213(2) 0.0183(6) Uani 1 1 d . . . . .
H01P H 0.575975 0.809710 0.667108 0.022 Uiso 1 1 calc R . . . .
C01Q C 0.6826(3) 0.3619(2) 0.8942(2) 0.0283(8) Uani 1 1 d . . . . .
H01Q H 0.664514 0.317018 0.951314 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3270(3) 0.1614(3) 0.8496(2) 0.0314(8) Uani 1 1 d . . . . .
H18 H 0.256597 0.132953 0.864369 0.038 Uiso 1 1 calc R . . . .
C01S C 0.1133(3) 0.3903(3) 0.6163(3) 0.0335(9) Uani 1 1 d . . . . .
H01S H 0.097506 0.327661 0.631646 0.040 Uiso 1 1 calc R . . . .
C01T C 0.6339(3) 0.8535(2) 0.5388(2) 0.0247(7) Uani 1 1 d . . . . .
H01T H 0.632031 0.917498 0.528254 0.030 Uiso 1 1 calc R . . . .
C16 C 0.4532(3) 0.2691(2) 0.7439(2) 0.0197(6) Uani 1 1 d . . . . .
C01V C 0.1477(3) 0.5414(3) 0.5069(2) 0.0352(9) Uani 1 1 d . . . . .
H01V H 0.156696 0.582267 0.447158 0.042 Uiso 1 1 calc R . . . .
C01W C -0.0036(3) 0.4865(3) 0.8836(2) 0.0259(7) Uani 1 1 d . . . . .
H01W H -0.043412 0.545673 0.860664 0.031 Uiso 1 1 calc R . . . .
C01X C 0.1282(3) 0.4494(3) 0.5298(3) 0.0389(10) Uani 1 1 d . . . . .
H01X H 0.124945 0.426873 0.485643 0.047 Uiso 1 1 calc R . . . .
C01Y C -0.0961(3) 0.8099(3) 0.6984(3) 0.0375(9) Uani 1 1 d . . . . .
H01Y H -0.149245 0.861681 0.689921 0.045 Uiso 1 1 calc R . . . .
C1 C 0.4026(2) 0.4591(2) 0.74683(19) 0.0152(6) Uani 1 1 d . . . . .
H1 H 0.409311 0.404567 0.798626 0.018 Uiso 1 1 calc R . . . .
C020 C 0.1213(3) 0.4219(3) 0.6818(2) 0.0253(7) Uani 1 1 d . . . . .
H020 H 0.112364 0.380454 0.741434 0.030 Uiso 1 1 calc R . . . .
C19 C 0.4048(3) 0.1355(2) 0.9116(2) 0.0296(8) Uani 1 1 d . . . . .
C8 C 0.3278(2) 0.5538(2) 0.8727(2) 0.0181(6) Uani 1 1 d . . . . .
C20 C 0.5086(3) 0.1757(2) 0.8876(2) 0.0296(8) Uani 1 1 d . . . . .
H20 H 0.563428 0.157874 0.929046 0.035 Uiso 1 1 calc R . . . .
C0AA C 0.7542(3) 1.0499(3) 0.2226(3) 0.0341(9) Uani 1 1 d . . . . .
C12 C 0.1753(3) 0.8608(2) 0.4429(2) 0.0247(7) Uani 1 1 d . . . . .
C14 C 0.3553(3) 0.9395(2) 0.3795(2) 0.0242(7) 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
Ir1 P2 2.3666(7) . ?
Ir1 P1 2.3798(8) . ?
Ir1 C4 2.057(3) . ?
Ir1 C7 2.059(3) . ?
Ir1 C1 2.055(3) . ?
Ir1 C8 1.932(3) . ?
P2 C00W 1.819(3) . ?
P2 C00Z 1.824(3) . ?
P2 C01D 1.820(3) . ?
S1 C2 1.774(3) . ?
S1 C16 1.775(3) . ?
P1 C00Y 1.822(3) . ?
P1 C011 1.821(3) . ?
P1 C01N 1.829(3) . ?
S005 O00B 1.438(2) . ?
S005 O00F 1.439(3) . ?
S005 O00N 1.427(3) . ?
S005 C0AA 1.827(4) . ?
Cl00 C018 1.732(5) . ?
Cl1 C018 1.744(5) . ?
O1 C8 1.140(4) . ?
O3 C13 1.451(5) . ?
O3 C12 1.336(4) . ?
O4 C14 1.187(4) . ?
F00C C0AA 1.326(4) . ?
O2 C12 1.197(4) . ?
F00E C0AA 1.321(4) . ?
C00G C00V 1.384(4) . ?
C00G C00X 1.382(5) . ?
F00H C0AA 1.331(5) . ?
C11 C6 1.507(4) . ?
C11 C10 1.559(4) . ?
C5 C6 1.397(4) . ?
C5 C9 1.506(4) . ?
C5 C4 1.391(4) . ?
C00K C00R 1.375(5) . ?
C00K C01Y 1.381(6) . ?
C6 C7 1.389(4) . ?
C9 C10 1.559(4) . ?
C4 C3 1.380(4) . ?
C00P C010 1.385(5) . ?
C00P C013 1.390(5) . ?
C00Q C016 1.375(6) . ?
C00Q C01Q 1.382(5) . ?
C00R C011 1.395(5) . ?
O5 C15 1.454(5) . ?
O5 C14 1.317(4) . ?
C00U C01D 1.397(4) . ?
C00U C01I 1.386(4) . ?
C00V C00W 1.396(4) . ?
C00W C01F 1.394(4) . ?
C00X C01G 1.389(5) . ?
C00Y C013 1.395(5) . ?
C00Y C01W 1.393(5) . ?
C00Z C01E 1.399(4) . ?
C00Z C01J 1.393(5) . ?
C010 C019 1.374(6) . ?
C011 C01O 1.398(5) . ?
C012 C01I 1.382(5) . ?
C012 C01T 1.383(5) . ?
C3 C2 1.413(4) . ?
C016 C01J 1.390(5) . ?
C21 C16 1.383(5) . ?
C21 C20 1.394(5) . ?
C019 C01W 1.389(5) . ?
C2 C1 1.384(4) . ?
C01B C01N 1.398(5) . ?
C01B C01V 1.395(5) . ?
C10 C12 1.521(5) . ?
C10 C14 1.527(5) . ?
C01D C01P 1.400(4) . ?
C01E C01Q 1.380(5) . ?
C01F C01G 1.377(5) . ?
C01H C01O 1.391(5) . ?
C01H C01Y 1.384(6) . ?
C22 C19 1.502(5) . ?
C17 C18 1.384(5) . ?
C17 C16 1.388(5) . ?
C01N C020 1.394(5) . ?
C01P C01T 1.388(5) . ?
C18 C19 1.386(6) . ?
C01S C01X 1.377(6) . ?
C01S C020 1.397(5) . ?
C01V C01X 1.382(6) . ?
C19 C20 1.388(5) . ?

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
P2 Ir1 P1 175.54(2) . . ?
C4 Ir1 P2 87.77(8) . . ?
C4 Ir1 P1 88.04(8) . . ?
C4 Ir1 C7 79.44(12) . . ?
C7 Ir1 P2 88.63(8) . . ?
C7 Ir1 P1 92.12(8) . . ?
C1 Ir1 P2 89.01(8) . . ?
C1 Ir1 P1 88.66(8) . . ?
C1 Ir1 C4 78.67(12) . . ?
C1 Ir1 C7 158.06(12) . . ?
C8 Ir1 P2 92.50(9) . . ?
C8 Ir1 P1 91.64(9) . . ?
C8 Ir1 C4 178.42(11) . . ?
C8 Ir1 C7 102.12(12) . . ?
C8 Ir1 C1 99.78(12) . . ?
C00W P2 Ir1 115.71(10) . . ?
C00W P2 C00Z 100.88(14) . . ?
C00W P2 C01D 103.93(13) . . ?
C00Z P2 Ir1 113.52(10) . . ?
C01D P2 Ir1 113.24(9) . . ?
C01D P2 C00Z 108.42(14) . . ?
C2 S1 C16 101.14(14) . . ?
C00Y P1 Ir1 113.05(10) . . ?
C00Y P1 C01N 103.95(15) . . ?
C011 P1 Ir1 114.47(11) . . ?
C011 P1 C00Y 104.35(15) . . ?
C011 P1 C01N 105.22(15) . . ?
C01N P1 Ir1 114.66(10) . . ?
O00B S005 O00F 114.41(17) . . ?
O00B S005 C0AA 102.79(16) . . ?
O00F S005 C0AA 102.50(19) . . ?
O00N S005 O00B 115.09(17) . . ?
O00N S005 O00F 115.6(2) . . ?
O00N S005 C0AA 103.92(18) . . ?
C12 O3 C13 115.1(3) . . ?
C00X C00G C00V 120.3(3) . . ?
C6 C11 C10 103.1(2) . . ?
C6 C5 C9 111.1(3) . . ?
C4 C5 C6 116.1(3) . . ?
C4 C5 C9 132.7(3) . . ?
C00R C00K C01Y 120.6(3) . . ?
C5 C6 C11 110.9(3) . . ?
C7 C6 C11 132.5(3) . . ?
C7 C6 C5 116.6(3) . . ?
C5 C9 C10 103.1(2) . . ?
C5 C4 Ir1 114.0(2) . . ?
C3 C4 Ir1 115.6(2) . . ?
C3 C4 C5 130.4(3) . . ?
C010 C00P C013 120.1(4) . . ?
C016 C00Q C01Q 119.9(3) . . ?
C00K C00R C011 120.3(4) . . ?
C14 O5 C15 115.9(3) . . ?
C6 C7 Ir1 113.8(2) . . ?
C01I C00U C01D 120.6(3) . . ?
C00G C00V C00W 120.0(3) . . ?
C00V C00W P2 122.4(2) . . ?
C01F C00W P2 118.4(2) . . ?
C01F C00W C00V 119.1(3) . . ?
C00G C00X C01G 119.8(3) . . ?
C013 C00Y P1 119.4(2) . . ?
C01W C00Y P1 121.4(3) . . ?
C01W C00Y C013 119.0(3) . . ?
C01E C00Z P2 116.4(2) . . ?
C01J C00Z P2 125.0(2) . . ?
C01J C00Z C01E 118.4(3) . . ?
C019 C010 C00P 119.7(3) . . ?
C00R C011 P1 122.5(3) . . ?
C00R C011 C01O 118.9(3) . . ?
C01O C011 P1 118.5(3) . . ?
C01I C012 C01T 119.8(3) . . ?
C00P C013 C00Y 120.3(3) . . ?
C4 C3 C2 114.7(3) . . ?
C00Q C016 C01J 120.3(3) . . ?
C16 C21 C20 119.4(3) . . ?
Cl00 C018 Cl1 112.5(3) . . ?
C010 C019 C01W 120.8(3) . . ?
C3 C2 S1 117.5(2) . . ?
C1 C2 S1 126.0(2) . . ?
C1 C2 C3 116.4(3) . . ?
C01V C01B C01N 120.3(4) . . ?
C11 C10 C9 105.2(2) . . ?
C12 C10 C11 109.9(3) . . ?
C12 C10 C9 109.8(3) . . ?
C12 C10 C14 109.5(3) . . ?
C14 C10 C11 113.1(3) . . ?
C14 C10 C9 109.2(3) . . ?
C00U C01D P2 122.2(2) . . ?
C00U C01D C01P 118.5(3) . . ?
C01P C01D P2 119.1(2) . . ?
C01Q C01E C00Z 120.7(3) . . ?
C01G C01F C00W 120.5(3) . . ?
C01F C01G C00X 120.2(3) . . ?
C01Y C01H C01O 119.8(4) . . ?
C012 C01I C00U 120.3(3) . . ?
C016 C01J C00Z 120.4(3) . . ?
C18 C17 C16 119.8(3) . . ?
C01B C01N P1 118.9(3) . . ?
C020 C01N P1 122.0(3) . . ?
C020 C01N C01B 119.0(3) . . ?
C01H C01O C011 120.3(3) . . ?
C01T C01P C01D 120.4(3) . . ?
C01E C01Q C00Q 120.2(3) . . ?
C17 C18 C19 121.1(3) . . ?
C01X C01S C020 120.5(4) . . ?
C012 C01T C01P 120.3(3) . . ?
C21 C16 S1 120.5(3) . . ?
C21 C16 C17 120.0(3) . . ?
C17 C16 S1 119.3(3) . . ?
C01X C01V C01B 120.0(4) . . ?
C019 C01W C00Y 120.0(3) . . ?
C01S C01X C01V 120.2(3) . . ?
C00K C01Y C01H 120.0(4) . . ?
C2 C1 Ir1 114.6(2) . . ?
C01N C020 C01S 120.0(3) . . ?
C18 C19 C22 119.4(4) . . ?
C18 C19 C20 118.4(3) . . ?
C20 C19 C22 122.2(4) . . ?
O1 C8 Ir1 178.2(3) . . ?
C19 C20 C21 121.1(3) . . ?
F00C C0AA S005 111.6(3) . . ?
F00C C0AA F00H 105.8(3) . . ?
F00E C0AA S005 112.7(3) . . ?
F00E C0AA F00C 107.0(3) . . ?
F00E C0AA F00H 108.5(3) . . ?
F00H C0AA S005 110.9(3) . . ?
O3 C12 C10 110.7(3) . . ?
O2 C12 O3 123.7(3) . . ?
O2 C12 C10 125.5(3) . . ?
O4 C14 O5 124.7(3) . . ?
O4 C14 C10 125.7(3) . . ?
O5 C14 C10 109.2(3) . . ?

_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_66
_database_code_depnum_ccdc_archive 'CCDC 2090504'
loop_
_audit_author_name
_audit_author_address
'jinhua li'
;college of chemistry, Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-07
_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         'C63 H53 Ir N O5 P2, C F3 O3 S'
_chemical_formula_sum            'C64 H53 F3 Ir N O8 P2 S'
_chemical_formula_weight         1307.27
_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'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2983(6)
_cell_length_b                   21.2345(11)
_cell_length_c                   23.5769(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.003(3)
_cell_angle_gamma                90
_cell_volume                     6133.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.06
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.471
_exptl_absorpt_coefficient_mu    5.544
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.897
_exptl_transmission_factor_min   0.471
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39901
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8369
_reflns_number_total             10373
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.269
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         10373
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.139
_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)+(0.0917P)²+4.4066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1537
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O01T(0.5) O021(0.5) O0(0.5) O029(0.5) C02B(0.5) H02A(0.5)
 H02B(0.5) H02C(0.5) C02F(0.5) H02D(0.5) H02E(0.5) H02F(0.5) O7(0.5) C14(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5) O16(0.5) O1(0.5) O5(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5)
 Fixed Uiso: H00C(0.056) H00D(0.046) H00E(0.046) H00G(0.052) H00H(0.047)
 H00I(0.054) H00L(0.055) H00P(0.05) H00Q(0.045) H00A(0.062) H00B(0.062)
 H00S(0.049) H00T(0.055) H00U(0.052) H00V(0.056) H00F(0.051) H00J(0.051)
 H00X(0.049) H00Y(0.05) H010(0.057) H011(0.059) H014(0.06) H015(0.055)
 H017(0.067) H019(0.055) H01A(0.056) H01D(0.055) H01E(0.063) H01H(0.069)
 H01I(0.063) H01J(0.067) H01K(0.067) H01L(0.07) H01M(0.059) H01O(0.082)
 H01P(0.069) H01Q(0.07) H01R(0.088) H01V(0.055) H01W(0.077) H01X(0.069)
 H01Y(0.089) H020(0.064) H022(0.077) H023(0.085) H025(0.087) H027(0.079)
 H02A(0.09) H02B(0.09) H02C(0.09) H02D(0.085) H02E(0.085) H02F(0.085)
 H14A(0.115) H14B(0.115) H14C(0.115) H11A(0.114) H11B(0.114) H11C(0.114)
 Fixed X: H00C(0.789297) H00D(0.523786) H00E(0.489076) H00G(0.941546)
 H00H(0.615283) H00I(1.053439) H00L(0.889212) H00P(0.869485) H00Q(0.711876)
 H00A(0.608436) H00B(0.72613) H00S(0.8223) H00T(0.679093) H00U(0.99302)
 H00V(0.756956) H00F(0.648542) H00J(0.520634) H00X(0.350171) H00Y(0.6603)
 H010(0.891852) H011(0.16238) H014(0.04092) H015(0.329282) H017(0.258347)
 H019(0.225109) H01A(0.071102) H01D(0.692818) H01E(0.244381) H01H(0.305961)
 H01I(0.783516) H01J(0.281576) H01K(0.410488) H01L(0.438476) H01M(0.482414)
 H01O(0.252229) H01P(0.861391) H01Q(0.58188) H01R(0.5041) H01V(0.17022)
 H01W(0.982586) H01X(0.997076) H01Y(0.193386) H020(0.127378) H022(0.688392)
 H023(0.362282) H025(0.527237) H027(0.170072) H02A(0.785222) H02B(0.828855)
 H02C(0.869926) H02D(0.417725) H02E(0.336105) H02F(0.335527) H14A(0.359196)
 H14B(0.321349) H14C(0.420896) H11A(0.828091) H11B(0.886832) H11C(0.926706)
 Fixed Y: H00C(0.708077) H00D(0.555404) H00E(0.552865) H00G(0.480842)
 H00H(0.322628) H00I(0.414011) H00L(0.681346) H00P(0.581081) H00Q(0.344133)
 H00A(0.285763) H00B(0.319394) H00S(0.278359) H00T(0.633823) H00U(0.314374)
 H00V(0.540739) H00F(0.461852) H00J(0.445458) H00X(0.481235) H00Y(0.534427)
 H010(0.380374) H011(0.472867) H014(0.544704) H015(0.483144) H017(0.198779)
 H019(0.550224) H01A(0.583098) H01D(0.638207) H01E(0.464317) H01H(0.624558)
 H01I(0.690543) H01J(0.301479) H01K(0.722174) H01L(0.215376) H01M(0.30273)
 H01O(0.673934) H01P(0.530325) H01Q(0.728) H01R(0.777079) H01V(0.363875)
 H01W(0.448192) H01X(0.371032) H01Y(0.283889) H020(0.275594) H022(0.760744)
 H023(0.751511) H025(0.777452) H027(0.365308) H02A(0.436672) H02B(0.369842)
 H02C(0.433222) H02D(0.321603) H02E(0.378057) H02F(0.31524) H14A(0.301078)
 H14B(0.269257) H14C(0.239859) H11A(0.402864) H11B(0.343579) H11C(0.413449)
 Fixed Z: H00C(0.953837) H00D(0.716611) H00E(0.887922) H00G(0.928113)
 H00H(0.824251) H00I(0.98544) H00L(0.87666) H00P(0.837258) H00Q(0.909978)
 H00A(0.701984) H00B(0.709669) H00S(0.969473) H00T(0.993344) H00U(1.00797)
 H00V(0.756336) H00F(0.652282) H00J(0.640231) H00X(0.932239) H00Y(0.953086)
 H010(0.823224) H011(0.783267) H014(0.818208) H015(0.725442) H017(0.949549)
 H019(0.968204) H01A(0.910062) H01D(0.78244) H01E(0.634768) H01H(0.848684)
 H01I(0.715294) H01J(0.768606) H01K(0.725698) H01L(0.92754) H01M(0.875669)
 H01O(0.930553) H01P(0.678196) H01Q(0.860977) H01R(0.659298) H01V(0.873912)
 H01W(0.673328) H01X(0.744062) H01Y(0.678121) H020(0.924002) H022(0.652675)
 H023(0.975646) H025(0.94122) H027(0.611672) H02A(0.503745) H02B(0.527418)
 H02C(0.559176) H02D(0.506998) H02E(0.518224) H02F(0.555699) H14A(0.555944)
 H14B(0.612525) H14C(0.581976) H11A(0.534433) H11B(0.565821) H11C(0.582398)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ir01 Ir 0.55027(2) 0.44303(2) 0.84563(2) 0.03468(11) Uani 1 1 d . . . . .
P002 P 0.36549(12) 0.41254(7) 0.82930(6) 0.0366(3) Uani 1 1 d . . . . .
P003 P 0.73774(12) 0.46882(7) 0.86046(6) 0.0353(3) Uani 1 1 d . . . . .
S004 S 0.17593(18) 0.36566(11) 0.41867(8) 0.0684(5) Uani 1 1 d . U . . .
O007 O 0.5423(4) 0.4143(2) 0.97235(19) 0.0487(11) Uani 1 1 d . . . . .
N008 N 0.4862(4) 0.6372(2) 0.8001(2) 0.0408(11) Uani 1 1 d . . . . .
C00A C 0.5459(5) 0.4218(3) 0.9250(3) 0.0371(13) Uani 1 1 d . . . . .
C00B C 0.5053(5) 0.5723(3) 0.8035(3) 0.0379(13) Uani 1 1 d . . . . .
C00C C 0.7833(5) 0.6669(3) 0.9381(3) 0.0468(15) Uani 1 1 d . . . . .
H00C H 0.789297 0.708077 0.953837 0.056 Uiso 1 1 calc R . . . .
C00D C 0.5267(5) 0.5369(3) 0.7534(3) 0.0385(13) Uani 1 1 d . . . . .
H00D H 0.523786 0.555404 0.716611 0.046 Uiso 1 1 calc R . . . .
C00E C 0.5071(5) 0.5356(3) 0.8528(3) 0.0380(13) Uani 1 1 d . . . . .
H00E H 0.489076 0.552865 0.887922 0.046 Uiso 1 1 calc R . . . .
C00F C 0.8145(4) 0.4185(3) 0.9124(2) 0.0331(12) Uani 1 1 d . . . . .
C00G C 0.9175(6) 0.4395(3) 0.9360(3) 0.0431(14) Uani 1 1 d . . . . .
H00G H 0.941546 0.480842 0.928113 0.052 Uiso 1 1 calc R . . . .
C00H C 0.5995(5) 0.3613(3) 0.8050(3) 0.0391(13) Uani 1 1 d . . . . .
H00H H 0.615283 0.322628 0.824251 0.047 Uiso 1 1 calc R . . . .
C00I C 0.9833(5) 0.4001(3) 0.9705(3) 0.0452(15) Uani 1 1 d . . . . .
H00I H 1.053439 0.414011 0.985440 0.054 Uiso 1 1 calc R . . . .
C00J C 0.2698(5) 0.4710(3) 0.8531(3) 0.0410(14) Uani 1 1 d . . . . .
C00K C 0.6067(5) 0.3694(3) 0.7476(3) 0.0384(13) Uani 1 1 d . . . . .
C00L C 0.8420(5) 0.6515(3) 0.8918(3) 0.0462(15) Uani 1 1 d . . . . .
H00L H 0.889212 0.681346 0.876660 0.055 Uiso 1 1 calc R . . . .
C00M C 0.5515(5) 0.4746(3) 0.7629(2) 0.0345(12) Uani 1 1 d . . . . .
C00N C 0.8170(5) 0.4625(3) 0.7984(3) 0.0398(13) Uani 1 1 d . . . . .
C00O C 0.7610(5) 0.5475(3) 0.8904(3) 0.0381(13) Uani 1 1 d . . . . .
C00P C 0.8300(5) 0.5920(3) 0.8687(3) 0.0416(14) Uani 1 1 d . . . . .
H00P H 0.869485 0.581081 0.837258 0.050 Uiso 1 1 calc R . . . .
C00Q C 0.7812(5) 0.3587(3) 0.9255(2) 0.0378(13) Uani 1 1 d . . . . .
H00Q H 0.711876 0.344133 0.909978 0.045 Uiso 1 1 calc R . . . .
C00R C 0.6466(6) 0.3268(3) 0.7026(3) 0.0513(16) Uani 1 1 d . . . . .
H00A H 0.608436 0.285763 0.701984 0.062 Uiso 1 1 calc R . . . .
H00B H 0.726130 0.319394 0.709669 0.062 Uiso 1 1 calc R . . . .
C00S C 0.8465(5) 0.3195(3) 0.9608(3) 0.0406(13) Uani 1 1 d . . . . .
H00S H 0.822300 0.278359 0.969473 0.049 Uiso 1 1 calc R . . . .
C00T C 0.7170(6) 0.6233(3) 0.9612(3) 0.0460(15) Uani 1 1 d . . . . .
H00T H 0.679093 0.633823 0.993344 0.055 Uiso 1 1 calc R . . . .
C00U C 0.9479(5) 0.3408(3) 0.9834(3) 0.0432(14) Uani 1 1 d . . . . .
H00U H 0.993020 0.314374 1.007970 0.052 Uiso 1 1 calc R . . . .
C00V C 0.8063(5) 0.5065(3) 0.7546(3) 0.0467(15) Uani 1 1 d . . . . .
H00V H 0.756956 0.540739 0.756336 0.056 Uiso 1 1 calc R . . . .
C00W C 0.5902(6) 0.4322(3) 0.6611(3) 0.0422(14) Uani 1 1 d . . . . .
H00F H 0.648542 0.461852 0.652282 0.051 Uiso 1 1 calc R . . . .
H00J H 0.520634 0.445458 0.640231 0.051 Uiso 1 1 calc R . . . .
C00X C 0.2872(5) 0.4939(3) 0.9089(3) 0.0406(13) Uani 1 1 d . . . . .
H00X H 0.350171 0.481235 0.932239 0.049 Uiso 1 1 calc R . . . .
C00Y C 0.7063(5) 0.5644(3) 0.9372(3) 0.0414(14) Uani 1 1 d . . . . .
H00Y H 0.660300 0.534427 0.953086 0.050 Uiso 1 1 calc R . . . .
C00Z C 0.5798(5) 0.4295(3) 0.7239(2) 0.0370(13) Uani 1 1 d . . . . .
C010 C 0.8864(5) 0.4115(3) 0.7942(3) 0.0475(15) Uani 1 1 d . . . . .
H010 H 0.891852 0.380374 0.823224 0.057 Uiso 1 1 calc R . . . .
C011 C 0.1769(6) 0.4893(3) 0.8206(3) 0.0489(16) Uani 1 1 d . . . . .
H011 H 0.162380 0.472867 0.783267 0.059 Uiso 1 1 calc R . . . .
C012 C 0.3109(5) 0.3950(3) 0.7565(3) 0.0411(13) Uani 1 1 d . . . . .
C013 C 0.4507(6) 0.6699(3) 0.8483(3) 0.0447(14) Uani 1 1 d . . . . .
C014 C 0.1035(5) 0.5316(3) 0.8417(3) 0.0501(16) Uani 1 1 d . . . . .
H014 H 0.040920 0.544704 0.818208 0.060 Uiso 1 1 calc R . . . .
C015 C 0.3009(6) 0.4425(3) 0.7161(3) 0.0455(15) Uani 1 1 d . . . . .
H015 H 0.329282 0.483144 0.725442 0.055 Uiso 1 1 calc R . . . .
C016 C 0.5414(5) 0.6732(3) 0.7601(2) 0.0399(13) Uani 1 1 d . . . . .
C017 C 0.2774(6) 0.2356(3) 0.9298(3) 0.0562(18) Uani 1 1 d . . . . .
H017 H 0.258347 0.198779 0.949549 0.067 Uiso 1 1 calc R . . . .
C018 C 0.6201(7) 0.3625(3) 0.6454(3) 0.0546(14) Uani 1 1 d . U . . .
C019 C 0.2131(5) 0.5352(3) 0.9302(3) 0.0459(15) Uani 1 1 d . . . . .
H019 H 0.225109 0.550224 0.968204 0.055 Uiso 1 1 calc R . . . .
C01A C 0.1213(6) 0.5543(3) 0.8959(3) 0.0470(15) Uani 1 1 d . . . . .
H01A H 0.071102 0.583098 0.910062 0.056 Uiso 1 1 calc R . . . .
F01B F 0.1404(6) 0.4367(3) 0.5066(3) 0.112(2) Uani 1 1 d . U . . .
C01C C 0.3317(5) 0.3426(3) 0.8699(3) 0.0410(14) Uani 1 1 d . . . . .
C01D C 0.6532(5) 0.6659(3) 0.7566(3) 0.0456(15) Uani 1 1 d . . . . .
H01D H 0.692818 0.638207 0.782440 0.055 Uiso 1 1 calc R . . . .
C01E C 0.2500(6) 0.4314(4) 0.6621(3) 0.0527(17) Uani 1 1 d . . . . .
H01E H 0.244381 0.464317 0.634768 0.063 Uiso 1 1 calc R . . . .
F01F F 0.0154(6) 0.3743(3) 0.4833(3) 0.120(2) Uani 1 1 d . U . . .
O01G O 0.2556(6) 0.4109(4) 0.4056(3) 0.100(2) Uani 1 1 d . U . . .
C01H C 0.3519(7) 0.6551(3) 0.8680(3) 0.0577(18) Uani 1 1 d . . . . .
H01H H 0.305961 0.624558 0.848684 0.069 Uiso 1 1 calc R . . . .
C01I C 0.7076(6) 0.6972(3) 0.7173(3) 0.0525(17) Uani 1 1 d . . . . .
H01I H 0.783516 0.690543 0.715294 0.063 Uiso 1 1 calc R . . . .
C01J C 0.2725(7) 0.3350(3) 0.7420(3) 0.0556(18) Uani 1 1 d . . . . .
H01J H 0.281576 0.301479 0.768606 0.067 Uiso 1 1 calc R . . . .
C01K C 0.4864(6) 0.7153(3) 0.7238(3) 0.0560(18) Uani 1 1 d . . . . .
H01K H 0.410488 0.722174 0.725698 0.067 Uiso 1 1 calc R . . . .
C01L C 0.3835(7) 0.2453(3) 0.9160(3) 0.0587(18) Uani 1 1 d . . . . .
H01L H 0.438476 0.215376 0.927540 0.070 Uiso 1 1 calc R . . . .
C01M C 0.4099(6) 0.2975(3) 0.8858(3) 0.0494(16) Uani 1 1 d . . . . .
H01M H 0.482414 0.302730 0.875669 0.059 Uiso 1 1 calc R . . . .
C01O C 0.3194(8) 0.6850(3) 0.9161(4) 0.069(2) Uani 1 1 d . . . . .
H01O H 0.252229 0.673934 0.930553 0.082 Uiso 1 1 calc R . . . .
C01P C 0.8686(6) 0.5001(4) 0.7080(3) 0.0572(18) Uani 1 1 d . . . . .
H01P H 0.861391 0.530325 0.678196 0.069 Uiso 1 1 calc R . . . .
C01Q C 0.5148(6) 0.7165(4) 0.8753(3) 0.0580(19) Uani 1 1 d . . . . .
H01Q H 0.581880 0.728000 0.860977 0.070 Uiso 1 1 calc R . . . .
C01R C 0.5425(7) 0.7479(4) 0.6842(4) 0.073(3) Uani 1 1 d . . . . .
H01R H 0.504100 0.777079 0.659298 0.088 Uiso 1 1 calc R . . . .
O01S O 0.2133(9) 0.3189(4) 0.4537(4) 0.128(3) Uani 1 1 d . U . . .
O01T O 0.7181(9) 0.4088(5) 0.5736(4) 0.0598(16) Uani 0.5 1 d . U P A 1
C01U C 0.7125(7) 0.3597(4) 0.6098(4) 0.0650(14) Uani 1 1 d D U . . .
C01V C 0.2250(5) 0.3335(3) 0.8845(3) 0.0455(14) Uani 1 1 d . . . . .
H01V H 0.170220 0.363875 0.873912 0.055 Uiso 1 1 calc R . . . .
C01W C 0.9395(7) 0.4511(4) 0.7048(3) 0.064(2) Uani 1 1 d . . . . .
H01W H 0.982586 0.448192 0.673328 0.077 Uiso 1 1 calc R . . . .
C01X C 0.9491(6) 0.4057(4) 0.7468(3) 0.0576(18) Uani 1 1 d . . . . .
H01X H 0.997076 0.371032 0.744062 0.069 Uiso 1 1 calc R . . . .
C01Y C 0.2205(8) 0.3247(4) 0.6879(3) 0.074(2) Uani 1 1 d . . . . .
H01Y H 0.193386 0.283889 0.678121 0.089 Uiso 1 1 calc R . . . .
F01Z F 0.0385(7) 0.4573(4) 0.4338(4) 0.136(2) Uani 1 1 d . U . . .
C020 C 0.2000(6) 0.2811(3) 0.9140(3) 0.0536(17) Uani 1 1 d . . . . .
H020 H 0.127378 0.275594 0.924002 0.064 Uiso 1 1 calc R . . . .
O021 O 0.4632(9) 0.3716(4) 0.5772(4) 0.0560(17) Uani 0.5 1 d . U P B 2
C022 C 0.6515(7) 0.7388(4) 0.6804(3) 0.064(2) Uani 1 1 d . . . . .
H022 H 0.688392 0.760744 0.652675 0.077 Uiso 1 1 calc R . . . .
C023 C 0.3848(8) 0.7307(4) 0.9430(3) 0.071(2) Uani 1 1 d . . . . .
H023 H 0.362282 0.751511 0.975646 0.085 Uiso 1 1 calc R . . . .
O024 O 0.1003(7) 0.3535(5) 0.3702(4) 0.125(3) Uani 1 1 d . U . . .
C025 C 0.4821(7) 0.7461(4) 0.9225(4) 0.073(2) Uani 1 1 d . . . . .
H025 H 0.527237 0.777452 0.941220 0.087 Uiso 1 1 calc R . . . .
O0 O 0.4928(10) 0.2774(5) 0.6186(5) 0.067(2) Uani 0.5 1 d . U P B 2
C027 C 0.2075(7) 0.3727(4) 0.6480(3) 0.066(2) Uani 1 1 d . . . . .
H027 H 0.170072 0.365308 0.611672 0.079 Uiso 1 1 calc R . . . .
C028 C 0.5371(8) 0.3297(4) 0.6079(3) 0.0669(14) Uani 1 1 d D U . . .
O029 O 0.8045(9) 0.3299(5) 0.6220(5) 0.065(2) Uani 0.5 1 d . U P A 1
C02A C 0.0887(9) 0.4110(5) 0.4612(4) 0.0831(17) Uani 1 1 d . U . . .
C02B C 0.8077(14) 0.4124(8) 0.5381(7) 0.060(3) Uani 0.5 1 d . U P A 1
H02A H 0.785222 0.436672 0.503745 0.090 Uiso 0.5 1 calc GR . P A 1
H02B H 0.828855 0.369842 0.527418 0.090 Uiso 0.5 1 calc GR . P A 1
H02C H 0.869926 0.433222 0.559176 0.090 Uiso 0.5 1 calc GR . P A 1
C02F C 0.3815(13) 0.3444(7) 0.5362(6) 0.057(3) Uani 0.5 1 d . U P B 2
H02D H 0.417725 0.321603 0.506998 0.085 Uiso 0.5 1 calc GR . P B 2
H02E H 0.336105 0.378057 0.518224 0.085 Uiso 0.5 1 calc GR . P B 2
H02F H 0.335527 0.315240 0.555699 0.085 Uiso 0.5 1 calc GR . P B 2
O7 O 0.5662(12) 0.2962(6) 0.5691(6) 0.091(2) Uani 0.5 1 d D U P B 1
C14 C 0.3842(16) 0.2790(8) 0.5912(8) 0.077(3) Uani 0.5 1 d . U P B 1
H14A H 0.359196 0.301078 0.555944 0.115 Uiso 0.5 1 calc GR . P B 1
H14B H 0.321349 0.269257 0.612525 0.115 Uiso 0.5 1 calc GR . P B 1
H14C H 0.420896 0.239859 0.581976 0.115 Uiso 0.5 1 calc GR . P B 1
O16 O 0.4599(10) 0.3189(6) 0.6256(5) 0.0728(18) Uani 0.5 1 d D U P B 1
O1 O 0.6884(12) 0.3249(6) 0.5592(6) 0.085(2) Uani 0.5 1 d . U P A 2
O5 O 0.7862(10) 0.3897(6) 0.6138(5) 0.0736(18) Uani 0.5 1 d D U P A 2
C11 C 0.8632(16) 0.3872(10) 0.5706(8) 0.076(3) Uani 0.5 1 d . U P A 2
H11A H 0.828091 0.402864 0.534433 0.114 Uiso 0.5 1 calc GR . P A 2
H11B H 0.886832 0.343579 0.565821 0.114 Uiso 0.5 1 calc GR . P A 2
H11C H 0.926706 0.413449 0.582398 0.114 Uiso 0.5 1 calc GR . 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
Ir01 P002 2.3620(15) . ?
Ir01 P003 2.3658(15) . ?
Ir01 C00A 1.931(6) . ?
Ir01 C00E 2.048(6) . ?
Ir01 C00H 2.098(6) . ?
Ir01 C00M 2.065(5) . ?
P002 C00J 1.832(6) . ?
P002 C012 1.826(6) . ?
P002 C01C 1.834(6) . ?
P003 C00F 1.825(6) . ?
P003 C00N 1.832(6) . ?
P003 C00O 1.826(6) . ?
S004 O01G 1.424(7) . ?
S004 O01S 1.347(8) . ?
S004 O024 1.433(8) . ?
S004 C02A 1.808(11) . ?
O007 C00A 1.132(7) . ?
N008 C00B 1.399(8) . ?
N008 C013 1.433(8) . ?
N008 C016 1.431(8) . ?
C00B C00D 1.443(9) . ?
C00B C00E 1.396(9) . ?
C00C H00C 0.9500 . ?
C00C C00L 1.399(10) . ?
C00C C00T 1.377(9) . ?
C00D H00D 0.9500 . ?
C00D C00M 1.371(8) . ?
C00E H00E 0.9500 . ?
C00F C00G 1.410(9) . ?
C00F C00Q 1.377(8) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.379(9) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.374(9) . ?
C00I H00I 0.9500 . ?
C00I C00U 1.374(9) . ?
C00J C00X 1.401(9) . ?
C00J C011 1.375(9) . ?
C00K C00R 1.509(9) . ?
C00K C00Z 1.421(9) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.378(9) . ?
C00M C00Z 1.392(8) . ?
C00N C00V 1.390(9) . ?
C00N C010 1.387(9) . ?
C00O C00P 1.396(9) . ?
C00O C00Y 1.390(9) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.385(9) . ?
C00R H00A 0.9900 . ?
C00R H00B 0.9900 . ?
C00R C018 1.555(10) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.389(9) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.374(9) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C01P 1.401(10) . ?
C00W H00F 0.9900 . ?
C00W H00J 0.9900 . ?
C00W C00Z 1.498(8) . ?
C00W C018 1.578(9) . ?
C00X H00X 0.9500 . ?
C00X C019 1.389(9) . ?
C00Y H00Y 0.9500 . ?
C010 H010 0.9500 . ?
C010 C01X 1.417(9) . ?
C011 H011 0.9500 . ?
C011 C014 1.395(9) . ?
C012 C015 1.385(9) . ?
C012 C01J 1.390(9) . ?
C013 C01H 1.373(10) . ?
C013 C01Q 1.385(10) . ?
C014 H014 0.9500 . ?
C014 C01A 1.364(10) . ?
C015 H015 0.9500 . ?
C015 C01E 1.389(10) . ?
C016 C01D 1.393(9) . ?
C016 C01K 1.375(9) . ?
C017 H017 0.9500 . ?
C017 C01L 1.388(11) . ?
C017 C020 1.384(11) . ?
C018 C01U 1.471(11) . ?
C018 C028 1.467(11) . ?
C019 H019 0.9500 . ?
C019 C01A 1.392(10) . ?
C01A H01A 0.9500 . ?
F01B C02A 1.315(12) . ?
C01C C01M 1.385(9) . ?
C01C C01V 1.399(9) . ?
C01D H01D 0.9500 . ?
C01D C01I 1.362(9) . ?
C01E H01E 0.9500 . ?
C01E C027 1.381(10) . ?
F01F C02A 1.331(11) . ?
C01H H01H 0.9500 . ?
C01H C01O 1.390(10) . ?
C01I H01I 0.9500 . ?
C01I C022 1.380(10) . ?
C01J H01J 0.9500 . ?
C01J C01Y 1.393(10) . ?
C01K H01K 0.9500 . ?
C01K C01R 1.392(11) . ?
C01L H01L 0.9500 . ?
C01L C01M 1.371(10) . ?
C01M H01M 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C023 1.378(13) . ?
C01P H01P 0.9500 . ?
C01P C01W 1.364(11) . ?
C01Q H01Q 0.9500 . ?
C01Q C025 1.369(10) . ?
C01R H01R 0.9500 . ?
C01R C022 1.366(12) . ?
O01T C01U 1.351(13) . ?
O01T C02B 1.443(17) . ?
C01U O029 1.307(13) . ?
C01U O1 1.413(15) . ?
C01U O5 1.105(12) . ?
C01V H01V 0.9500 . ?
C01V C020 1.362(10) . ?
C01W H01W 0.9500 . ?
C01W C01X 1.381(11) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C027 1.386(11) . ?
F01Z C02A 1.302(12) . ?
C020 H020 0.9500 . ?
O021 C028 1.425(13) . ?
O021 C02F 1.452(16) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C025 1.368(13) . ?
C025 H025 0.9500 . ?
O0 C028 1.272(14) . ?
C027 H027 0.9500 . ?
C028 O7 1.236(12) . ?
C028 O16 1.093(12) . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C02F H02D 0.9800 . ?
C02F H02E 0.9800 . ?
C02F H02F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 O16 1.45(2) . ?
O5 C11 1.450(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
P002 Ir01 P003 177.29(5) . . ?
C00A Ir01 P002 89.20(18) . . ?
C00A Ir01 P003 91.16(18) . . ?
C00A Ir01 C00E 96.6(3) . . ?
C00A Ir01 C00H 106.5(2) . . ?
C00A Ir01 C00M 174.4(2) . . ?
C00E Ir01 P002 91.36(17) . . ?
C00E Ir01 P003 91.27(17) . . ?
C00E Ir01 C00H 156.9(2) . . ?
C00E Ir01 C00M 77.8(2) . . ?
C00H Ir01 P002 90.62(17) . . ?
C00H Ir01 P003 86.71(17) . . ?
C00M Ir01 P002 91.22(16) . . ?
C00M Ir01 P003 88.69(16) . . ?
C00M Ir01 C00H 79.1(2) . . ?
C00J P002 Ir01 113.5(2) . . ?
C00J P002 C01C 102.0(3) . . ?
C012 P002 Ir01 118.6(2) . . ?
C012 P002 C00J 103.5(3) . . ?
C012 P002 C01C 104.1(3) . . ?
C01C P002 Ir01 113.3(2) . . ?
C00F P003 Ir01 113.85(19) . . ?
C00F P003 C00N 102.3(3) . . ?
C00F P003 C00O 102.8(3) . . ?
C00N P003 Ir01 116.4(2) . . ?
C00O P003 Ir01 112.8(2) . . ?
C00O P003 C00N 107.4(3) . . ?
O01G S004 O024 111.1(5) . . ?
O01G S004 C02A 102.4(5) . . ?
O01S S004 O01G 115.1(6) . . ?
O01S S004 O024 121.3(6) . . ?
O01S S004 C02A 103.9(5) . . ?
O024 S004 C02A 99.4(5) . . ?
C00B N008 C013 119.5(5) . . ?
C00B N008 C016 118.6(5) . . ?
C016 N008 C013 117.3(5) . . ?
O007 C00A Ir01 174.5(6) . . ?
N008 C00B C00D 120.5(5) . . ?
C00E C00B N008 125.9(5) . . ?
C00E C00B C00D 113.6(5) . . ?
C00L C00C H00C 119.5 . . ?
C00T C00C H00C 119.5 . . ?
C00T C00C C00L 121.0(6) . . ?
C00B C00D H00D 122.5 . . ?
C00M C00D C00B 115.0(5) . . ?
C00M C00D H00D 122.5 . . ?
Ir01 C00E H00E 121.6 . . ?
C00B C00E Ir01 116.9(4) . . ?
C00B C00E H00E 121.6 . . ?
C00G C00F P003 118.3(5) . . ?
C00Q C00F P003 122.9(4) . . ?
C00Q C00F C00G 118.5(5) . . ?
C00F C00G H00G 119.9 . . ?
C00I C00G C00F 120.1(6) . . ?
C00I C00G H00G 119.9 . . ?
Ir01 C00H H00H 123.4 . . ?
C00K C00H Ir01 113.1(4) . . ?
C00K C00H H00H 123.4 . . ?
C00G C00I H00I 119.8 . . ?
C00U C00I C00G 120.4(6) . . ?
C00U C00I H00I 119.8 . . ?
C00X C00J P002 118.3(5) . . ?
C011 C00J P002 123.1(5) . . ?
C011 C00J C00X 118.4(6) . . ?
C00H C00K C00R 132.1(6) . . ?
C00H C00K C00Z 117.8(5) . . ?
C00Z C00K C00R 109.9(5) . . ?
C00C C00L H00L 120.7 . . ?
C00P C00L C00C 118.5(6) . . ?
C00P C00L H00L 120.7 . . ?
C00D C00M Ir01 116.6(4) . . ?
C00D C00M C00Z 128.5(5) . . ?
C00Z C00M Ir01 115.0(4) . . ?
C00V C00N P003 121.4(5) . . ?
C010 C00N P003 119.2(5) . . ?
C010 C00N C00V 119.3(6) . . ?
C00P C00O P003 123.9(5) . . ?
C00Y C00O P003 118.2(5) . . ?
C00Y C00O C00P 117.9(5) . . ?
C00L C00P C00O 121.6(6) . . ?
C00L C00P H00P 119.2 . . ?
C00O C00P H00P 119.2 . . ?
C00F C00Q H00Q 119.3 . . ?
C00F C00Q C00S 121.4(6) . . ?
C00S C00Q H00Q 119.3 . . ?
C00K C00R H00A 110.7 . . ?
C00K C00R H00B 110.7 . . ?
C00K C00R C018 105.2(5) . . ?
H00A C00R H00B 108.8 . . ?
C018 C00R H00A 110.7 . . ?
C018 C00R H00B 110.7 . . ?
C00Q C00S H00S 120.4 . . ?
C00Q C00S C00U 119.2(6) . . ?
C00U C00S H00S 120.4 . . ?
C00C C00T H00T 120.4 . . ?
C00Y C00T C00C 119.2(6) . . ?
C00Y C00T H00T 120.4 . . ?
C00I C00U C00S 120.4(6) . . ?
C00I C00U H00U 119.8 . . ?
C00S C00U H00U 119.8 . . ?
C00N C00V H00V 120.2 . . ?
C00N C00V C01P 119.7(7) . . ?
C01P C00V H00V 120.2 . . ?
H00F C00W H00J 109.0 . . ?
C00Z C00W H00F 111.0 . . ?
C00Z C00W H00J 111.0 . . ?
C00Z C00W C018 103.7(5) . . ?
C018 C00W H00F 111.0 . . ?
C018 C00W H00J 111.0 . . ?
C00J C00X H00X 119.7 . . ?
C019 C00X C00J 120.6(6) . . ?
C019 C00X H00X 119.7 . . ?
C00O C00Y H00Y 119.1 . . ?
C00T C00Y C00O 121.8(6) . . ?
C00T C00Y H00Y 119.1 . . ?
C00K C00Z C00W 112.7(5) . . ?
C00M C00Z C00K 115.0(5) . . ?
C00M C00Z C00W 132.3(6) . . ?
C00N C010 H010 119.8 . . ?
C00N C010 C01X 120.3(6) . . ?
C01X C010 H010 119.8 . . ?
C00J C011 H011 119.5 . . ?
C00J C011 C014 121.1(6) . . ?
C014 C011 H011 119.5 . . ?
C015 C012 P002 120.1(5) . . ?
C015 C012 C01J 119.3(6) . . ?
C01J C012 P002 120.5(5) . . ?
C01H C013 N008 119.8(6) . . ?
C01H C013 C01Q 119.6(6) . . ?
C01Q C013 N008 120.7(6) . . ?
C011 C014 H014 119.8 . . ?
C01A C014 C011 120.3(6) . . ?
C01A C014 H014 119.8 . . ?
C012 C015 H015 119.6 . . ?
C012 C015 C01E 120.8(6) . . ?
C01E C015 H015 119.6 . . ?
C01D C016 N008 120.5(5) . . ?
C01K C016 N008 121.5(6) . . ?
C01K C016 C01D 118.0(6) . . ?
C01L C017 H017 120.9 . . ?
C020 C017 H017 120.9 . . ?
C020 C017 C01L 118.2(7) . . ?
C00R C018 C00W 106.8(5) . . ?
C01U C018 C00R 111.2(7) . . ?
C01U C018 C00W 112.3(6) . . ?
C028 C018 C00R 111.9(6) . . ?
C028 C018 C00W 115.0(7) . . ?
C028 C018 C01U 99.7(7) . . ?
C00X C019 H019 120.1 . . ?
C00X C019 C01A 119.8(6) . . ?
C01A C019 H019 120.1 . . ?
C014 C01A C019 119.8(6) . . ?
C014 C01A H01A 120.1 . . ?
C019 C01A H01A 120.1 . . ?
C01M C01C P002 121.2(5) . . ?
C01M C01C C01V 118.8(6) . . ?
C01V C01C P002 120.0(5) . . ?
C016 C01D H01D 119.0 . . ?
C01I C01D C016 122.1(6) . . ?
C01I C01D H01D 119.0 . . ?
C015 C01E H01E 119.8 . . ?
C027 C01E C015 120.3(7) . . ?
C027 C01E H01E 119.8 . . ?
C013 C01H H01H 120.1 . . ?
C013 C01H C01O 119.8(7) . . ?
C01O C01H H01H 120.1 . . ?
C01D C01I H01I 120.2 . . ?
C01D C01I C022 119.5(7) . . ?
C022 C01I H01I 120.2 . . ?
C012 C01J H01J 120.4 . . ?
C012 C01J C01Y 119.3(7) . . ?
C01Y C01J H01J 120.4 . . ?
C016 C01K H01K 120.1 . . ?
C016 C01K C01R 119.7(7) . . ?
C01R C01K H01K 120.1 . . ?
C017 C01L H01L 119.6 . . ?
C01M C01L C017 120.7(7) . . ?
C01M C01L H01L 119.6 . . ?
C01C C01M H01M 119.7 . . ?
C01L C01M C01C 120.6(7) . . ?
C01L C01M H01M 119.7 . . ?
C01H C01O H01O 120.0 . . ?
C023 C01O C01H 119.9(8) . . ?
C023 C01O H01O 120.0 . . ?
C00V C01P H01P 119.5 . . ?
C01W C01P C00V 120.9(7) . . ?
C01W C01P H01P 119.5 . . ?
C013 C01Q H01Q 119.8 . . ?
C025 C01Q C013 120.4(8) . . ?
C025 C01Q H01Q 119.8 . . ?
C01K C01R H01R 119.3 . . ?
C022 C01R C01K 121.3(7) . . ?
C022 C01R H01R 119.3 . . ?
C01U O01T C02B 119.4(10) . . ?
O01T C01U C018 114.5(8) . . ?
O029 C01U C018 126.1(8) . . ?
O029 C01U O01T 115.0(9) . . ?
O1 C01U C018 112.8(9) . . ?
O5 C01U C018 126.7(10) . . ?
O5 C01U O1 118.9(11) . . ?
C01C C01V H01V 120.1 . . ?
C020 C01V C01C 119.8(7) . . ?
C020 C01V H01V 120.1 . . ?
C01P C01W H01W 119.8 . . ?
C01P C01W C01X 120.5(7) . . ?
C01X C01W H01W 119.8 . . ?
C010 C01X H01X 120.4 . . ?
C01W C01X C010 119.2(7) . . ?
C01W C01X H01X 120.4 . . ?
C01J C01Y H01Y 119.3 . . ?
C027 C01Y C01J 121.5(7) . . ?
C027 C01Y H01Y 119.3 . . ?
C017 C020 H020 119.1 . . ?
C01V C020 C017 121.8(7) . . ?
C01V C020 H020 119.1 . . ?
C028 O021 C02F 117.7(9) . . ?
C01I C022 H022 120.4 . . ?
C01R C022 C01I 119.3(7) . . ?
C01R C022 H022 120.4 . . ?
C01O C023 H023 120.0 . . ?
C025 C023 C01O 120.0(7) . . ?
C025 C023 H023 120.0 . . ?
C01Q C025 H025 119.8 . . ?
C023 C025 C01Q 120.3(8) . . ?
C023 C025 H025 119.8 . . ?
C01E C027 C01Y 118.8(7) . . ?
C01E C027 H027 120.6 . . ?
C01Y C027 H027 120.6 . . ?
O021 C028 C018 112.9(7) . . ?
O0 C028 C018 125.7(8) . . ?
O0 C028 O021 112.4(9) . . ?
O7 C028 C018 119.2(10) . . ?
O16 C028 C018 116.9(10) . . ?
O16 C028 O7 118.7(12) . . ?
F01B C02A S004 113.8(8) . . ?
F01B C02A F01F 102.8(8) . . ?
F01F C02A S004 111.1(7) . . ?
F01Z C02A S004 113.8(7) . . ?
F01Z C02A F01B 105.4(10) . . ?
F01Z C02A F01F 109.2(10) . . ?
O01T C02B H02A 109.5 . . ?
O01T C02B H02B 109.5 . . ?
O01T C02B H02C 109.5 . . ?
H02A C02B H02B 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
O021 C02F H02D 109.5 . . ?
O021 C02F H02E 109.5 . . ?
O021 C02F H02F 109.5 . . ?
H02D C02F H02E 109.5 . . ?
H02D C02F H02F 109.5 . . ?
H02E C02F H02F 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O16 C14 H14A 109.5 . . ?
O16 C14 H14B 109.5 . . ?
O16 C14 H14C 109.5 . . ?
C028 O16 C14 116.4(13) . . ?
C01U O5 C11 120.1(13) . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
O5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir01 P002 C00J C00X -51.4(5) . . . . ?
Ir01 P002 C00J C011 134.3(5) . . . . ?
Ir01 P002 C012 C015 -66.6(6) . . . . ?
Ir01 P002 C012 C01J 117.5(5) . . . . ?
Ir01 P002 C01C C01M -28.0(6) . . . . ?
Ir01 P002 C01C C01V 153.2(4) . . . . ?
Ir01 P003 C00F C00G -162.9(4) . . . . ?
Ir01 P003 C00F C00Q 23.3(5) . . . . ?
Ir01 P003 C00N C00V 73.7(6) . . . . ?
Ir01 P003 C00N C010 -104.0(5) . . . . ?
Ir01 P003 C00O C00P -131.0(5) . . . . ?
Ir01 P003 C00O C00Y 48.5(5) . . . . ?
Ir01 C00H C00K C00R 174.3(6) . . . . ?
Ir01 C00H C00K C00Z -0.6(7) . . . . ?
Ir01 C00M C00Z C00K -1.8(7) . . . . ?
Ir01 C00M C00Z C00W 179.8(6) . . . . ?
P002 C00J C00X C019 -175.8(5) . . . . ?
P002 C00J C011 C014 176.8(5) . . . . ?
P002 C012 C015 C01E -173.8(6) . . . . ?
P002 C012 C01J C01Y 173.1(7) . . . . ?
P002 C01C C01M C01L -179.7(6) . . . . ?
P002 C01C C01V C020 179.1(5) . . . . ?
P003 C00F C00G C00I -172.9(5) . . . . ?
P003 C00F C00Q C00S 173.5(5) . . . . ?
P003 C00N C00V C01P 179.9(5) . . . . ?
P003 C00N C010 C01X -179.7(5) . . . . ?
P003 C00O C00P C00L 178.0(5) . . . . ?
P003 C00O C00Y C00T -178.1(5) . . . . ?
N008 C00B C00D C00M 175.7(5) . . . . ?
N008 C00B C00E Ir01 -174.9(5) . . . . ?
N008 C013 C01H C01O 177.4(7) . . . . ?
N008 C013 C01Q C025 -177.8(7) . . . . ?
N008 C016 C01D C01I 176.8(6) . . . . ?
N008 C016 C01K C01R -177.8(7) . . . . ?
C00B N008 C013 C01H -63.2(8) . . . . ?
C00B N008 C013 C01Q 117.0(7) . . . . ?
C00B N008 C016 C01D -47.6(8) . . . . ?
C00B N008 C016 C01K 131.6(7) . . . . ?
C00B C00D C00M Ir01 1.3(7) . . . . ?
C00B C00D C00M C00Z -177.3(6) . . . . ?
C00C C00L C00P C00O 0.0(9) . . . . ?
C00C C00T C00Y C00O 0.3(10) . . . . ?
C00D C00B C00E Ir01 4.5(7) . . . . ?
C00D C00M C00Z C00K 176.8(6) . . . . ?
C00D C00M C00Z C00W -1.6(11) . . . . ?
C00E C00B C00D C00M -3.7(8) . . . . ?
C00F P003 C00N C00V -161.5(5) . . . . ?
C00F P003 C00N C010 20.8(6) . . . . ?
C00F P003 C00O C00P 106.0(5) . . . . ?
C00F P003 C00O C00Y -74.6(5) . . . . ?
C00F C00G C00I C00U -1.8(10) . . . . ?
C00F C00Q C00S C00U -0.1(9) . . . . ?
C00G C00F C00Q C00S -0.3(9) . . . . ?
C00G C00I C00U C00S 1.5(10) . . . . ?
C00H C00K C00R C018 173.9(7) . . . . ?
C00H C00K C00Z C00M 1.6(8) . . . . ?
C00H C00K C00Z C00W -179.7(6) . . . . ?
C00J P002 C012 C015 60.1(6) . . . . ?
C00J P002 C012 C01J -115.8(6) . . . . ?
C00J P002 C01C C01M -150.4(5) . . . . ?
C00J P002 C01C C01V 30.8(6) . . . . ?
C00J C00X C019 C01A -0.6(10) . . . . ?
C00J C011 C014 C01A -1.9(11) . . . . ?
C00K C00R C018 C00W 13.1(8) . . . . ?
C00K C00R C018 C01U 135.9(6) . . . . ?
C00K C00R C018 C028 -113.6(7) . . . . ?
C00L C00C C00T C00Y -1.8(10) . . . . ?
C00N P003 C00F C00G 70.7(5) . . . . ?
C00N P003 C00F C00Q -103.1(5) . . . . ?
C00N P003 C00O C00P -1.4(6) . . . . ?
C00N P003 C00O C00Y 178.0(5) . . . . ?
C00N C00V C01P C01W 0.3(11) . . . . ?
C00N C010 C01X C01W -0.6(11) . . . . ?
C00O P003 C00F C00G -40.6(5) . . . . ?
C00O P003 C00F C00Q 145.6(5) . . . . ?
C00O P003 C00N C00V -53.7(6) . . . . ?
C00O P003 C00N C010 128.6(5) . . . . ?
C00P C00O C00Y C00T 1.4(9) . . . . ?
C00Q C00F C00G C00I 1.2(9) . . . . ?
C00Q C00S C00U C00I -0.5(9) . . . . ?
C00R C00K C00Z C00M -174.3(5) . . . . ?
C00R C00K C00Z C00W 4.4(8) . . . . ?
C00R C018 C01U O01T -152.6(8) . . . . ?
C00R C018 C01U O029 2.3(13) . . . . ?
C00R C018 C01U O1 114.0(9) . . . . ?
C00R C018 C01U O5 -80.9(13) . . . . ?
C00R C018 C028 O021 142.3(8) . . . . ?
C00R C018 C028 O0 -2.0(14) . . . . ?
C00R C018 C028 O7 -99.1(11) . . . . ?
C00R C018 C028 O16 54.9(13) . . . . ?
C00T C00C C00L C00P 1.7(9) . . . . ?
C00V C00N C010 C01X 2.6(10) . . . . ?
C00V C01P C01W C01X 1.8(12) . . . . ?
C00W C018 C01U O01T -33.1(11) . . . . ?
C00W C018 C01U O029 121.9(10) . . . . ?
C00W C018 C01U O1 -126.5(9) . . . . ?
C00W C018 C01U O5 38.7(14) . . . . ?
C00W C018 C028 O021 20.2(10) . . . . ?
C00W C018 C028 O0 -124.1(11) . . . . ?
C00W C018 C028 O7 138.8(11) . . . . ?
C00W C018 C028 O16 -67.2(13) . . . . ?
C00X C00J C011 C014 2.4(10) . . . . ?
C00X C019 C01A C014 1.2(10) . . . . ?
C00Y C00O C00P C00L -1.5(9) . . . . ?
C00Z C00K C00R C018 -10.9(8) . . . . ?
C00Z C00W C018 C00R -10.5(7) . . . . ?
C00Z C00W C018 C01U -132.7(6) . . . . ?
C00Z C00W C018 C028 114.3(7) . . . . ?
C010 C00N C00V C01P -2.5(10) . . . . ?
C011 C00J C00X C019 -1.2(10) . . . . ?
C011 C014 C01A C019 0.1(11) . . . . ?
C012 P002 C00J C00X 178.7(5) . . . . ?
C012 P002 C00J C011 4.4(6) . . . . ?
C012 P002 C01C C01M 102.2(6) . . . . ?
C012 P002 C01C C01V -76.6(5) . . . . ?
C012 C015 C01E C027 0.6(11) . . . . ?
C012 C01J C01Y C027 0.9(14) . . . . ?
C013 N008 C00B C00D 171.6(6) . . . . ?
C013 N008 C00B C00E -9.0(9) . . . . ?
C013 N008 C016 C01D 108.2(7) . . . . ?
C013 N008 C016 C01K -72.6(8) . . . . ?
C013 C01H C01O C023 2.0(12) . . . . ?
C013 C01Q C025 C023 -1.2(13) . . . . ?
C015 C012 C01J C01Y -2.8(11) . . . . ?
C015 C01E C027 C01Y -2.5(13) . . . . ?
C016 N008 C00B C00D -33.1(8) . . . . ?
C016 N008 C00B C00E 146.2(6) . . . . ?
C016 N008 C013 C01H 141.2(6) . . . . ?
C016 N008 C013 C01Q -38.6(9) . . . . ?
C016 C01D C01I C022 1.5(11) . . . . ?
C016 C01K C01R C022 0.3(13) . . . . ?
C017 C01L C01M C01C 1.9(11) . . . . ?
C018 C00W C00Z C00K 4.0(7) . . . . ?
C018 C00W C00Z C00M -177.5(7) . . . . ?
C018 C01U O5 C11 -171.5(12) . . . . ?
C018 C028 O16 C14 -171.9(11) . . . . ?
C01C P002 C00J C00X 70.8(5) . . . . ?
C01C P002 C00J C011 -103.5(6) . . . . ?
C01C P002 C012 C015 166.4(5) . . . . ?
C01C P002 C012 C01J -9.5(6) . . . . ?
C01C C01V C020 C017 -0.6(10) . . . . ?
C01D C016 C01K C01R 1.5(11) . . . . ?
C01D C01I C022 C01R 0.3(12) . . . . ?
O01G S004 C02A F01B -57.3(9) . . . . ?
O01G S004 C02A F01F -172.7(8) . . . . ?
O01G S004 C02A F01Z 63.5(9) . . . . ?
C01H C013 C01Q C025 2.5(11) . . . . ?
C01H C01O C023 C025 -0.7(13) . . . . ?
C01J C012 C015 C01E 2.2(10) . . . . ?
C01J C01Y C027 C01E 1.8(15) . . . . ?
C01K C016 C01D C01I -2.4(10) . . . . ?
C01K C01R C022 C01I -1.2(13) . . . . ?
C01L C017 C020 C01V 1.5(11) . . . . ?
C01M C01C C01V C020 0.2(10) . . . . ?
C01O C023 C025 C01Q 0.3(13) . . . . ?
C01P C01W C01X C010 -1.6(12) . . . . ?
C01Q C013 C01H C01O -2.9(11) . . . . ?
O01S S004 C02A F01B 62.9(9) . . . . ?
O01S S004 C02A F01F -52.5(10) . . . . ?
O01S S004 C02A F01Z -176.3(9) . . . . ?
C01U C018 C028 O021 -100.0(9) . . . . ?
C01U C018 C028 O0 115.6(12) . . . . ?
C01U C018 C028 O7 18.5(12) . . . . ?
C01U C018 C028 O16 172.5(11) . . . . ?
C01V C01C C01M C01L -0.9(10) . . . . ?
C020 C017 C01L C01M -2.2(11) . . . . ?
O024 S004 C02A F01B -171.5(8) . . . . ?
O024 S004 C02A F01F 73.1(9) . . . . ?
O024 S004 C02A F01Z -50.7(10) . . . . ?
C028 C018 C01U O01T 89.2(9) . . . . ?
C028 C018 C01U O029 -115.9(11) . . . . ?
C028 C018 C01U O1 -4.2(10) . . . . ?
C028 C018 C01U O5 160.9(12) . . . . ?
C02B O01T C01U C018 177.6(11) . . . . ?
C02B O01T C01U O029 19.7(16) . . . . ?
C02F O021 C028 C018 176.4(10) . . . . ?
C02F O021 C028 O0 -34.4(15) . . . . ?
O7 C028 O16 C14 -18(2) . . . . ?
O1 C01U O5 C11 -7(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 470.0 155.6 ?
2 -0.500 0.500 0.500 470.0 155.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_ljh200812_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2090509'
loop_
_audit_author_name
_audit_author_address
'jinhua li'
;college of chemistry, Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-11-13
_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         'C59 H48 Br Ir N O5 P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C61 H50 Br Cl2 F3 Ir N O8 P2 S'
_chemical_formula_weight         1419.03
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 '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                   12.2728(2)
_cell_length_b                   12.9648(2)
_cell_length_c                   19.7289(3)
_cell_angle_alpha                92.9280(10)
_cell_angle_beta                 96.0420(10)
_cell_angle_gamma                109.1390(10)
_cell_volume                     2936.90(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    529(2)
_cell_measurement_theta_max      66.78
_cell_measurement_theta_min      4.09
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    7.425
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8050.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31292
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        59.999
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      529.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7941
_reflns_number_total             8612
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         8612
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+4.9614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H7(0.042) H3(0.041) H1(0.042) H1A(0.071) H00L(0.062) H00M(0.056)
 H00S(0.056) H00T(0.061) H00U(0.063) H00W(0.083) H17(0.059) H00Y(0.069)
 H010(0.069) H015(0.062) H016(0.075) H9A(0.067) H9B(0.067) H018(0.081)
 H01A(0.061) H01B(0.066) H01C(0.074) H01D(0.067) H01E(0.093) H01G(0.078)
 H01I(0.062) H01J(0.081) H01K(0.072) H01L(0.074) H01M(0.092) H01N(0.082)
 H01O(0.069) H01Q(0.087) H01S(0.067) H11A(0.075) H11B(0.075) H01X(0.088)
 H19(0.088) H01Z(0.092) H020(0.078) H20(0.1) H022(0.101) H21(0.104) H13A(0.215)
 H13B(0.215) H13C(0.215) H15A(0.174) H15B(0.174) H15C(0.174) H02A(0.224)
 H02B(0.224)
 Fixed X: H7(0.233995) H3(0.418468) H1(0.511717) H1A(0.826494) H00L(0.612632)
 H00M(0.161685) H00S(0.623326) H00T(0.167549) H00U(0.206794) H00W(0.079089)
 H17(0.706034) H00Y(0.023399) H010(0.341978) H015(0.725607) H016(-0.101055)
 H9A(0.298903) H9B(0.189109) H018(0.225487) H01A(0.033695) H01B(0.385148) H01C(-
 0.107935) H01D(-0.013543) H01E(-0.090677) H01G(0.340311) H01I(0.768817)
 H01J(0.393185) H01K(0.953424) H01L(0.743505) H01M(0.501432) H01N(0.582062)
 H01O(0.798246) H01Q(-0.137125) H01S(0.492641) H11A(0.067639) H11B(0.167306)
 H01X(0.403497) H19(0.813692) H01Z(0.623729) H020(0.940325) H20(0.684777)
 H022(0.572798) H21(0.496122) H13A(0.244975) H13B(0.234695) H13C(0.348875)
 H15A(-0.142516) H15B(-0.179693) H15C(-0.189804) H02A(1.230097) H02B(1.215224)
 Fixed Y: H7(0.231637) H3(0.61801) H1(0.641518) H1A(0.923581) H00L(0.544548)
 H00M(0.262655) H00S(0.512409) H00T(0.700713) H00U(0.633113) H00W(0.634856)
 H17(0.749014) H00Y(0.147343) H010(0.569867) H015(0.313882) H016(0.387636)
 H9A(0.419596) H9B(0.44618) H018(0.859822) H01A(0.504197) H01B(0.196026)
 H01C(0.21059) H01D(0.344128) H01E(0.490433) H01G(0.871446) H01I(0.511352)
 H01J(0.725996) H01K(0.702564) H01L(0.151247) H01M(0.199614) H01N(0.008779)
 H01O(0.633575) H01Q(0.346738) H01S(0.218188) H11A(0.199319) H11B(0.15286)
 H01X(0.032229) H19(1.077606) H01Z(0.522546) H020(0.638793) H20(1.11915)
 H022(0.350524) H21(1.004703) H13A(0.237504) H13B(0.137498) H13C(0.239793)
 H15A(0.145638) H15B(0.185112) H15C(0.062006) H02A(1.160632) H02B(1.03641)
 Fixed Z: H7(0.771812) H3(0.649538) H1(0.853002) H1A(0.788012) H00L(0.670561)
 H00M(0.863331) H00S(0.906274) H00T(0.819702) H00U(0.719129) H00W(0.624638)
 H17(0.815959) H00Y(0.921205) H010(0.952439) H015(0.805775) H016(0.962795)
 H9A(0.554486) H9B(0.574462) H018(0.894446) H01A(0.903552) H01B(0.817791)
 H01C(0.970855) H01D(0.760228) H01E(0.596572) H01G(0.995925) H01I(0.734472)
 H01J(1.025731) H01K(0.901519) H01L(0.8365) H01M(0.55635) H01N(0.853782)
 H01O(0.961619) H01Q(0.662505) H01S(0.673106) H11A(0.640445) H11B(0.625214)
 H01X(0.846435) H19(0.702211) H01Z(0.554343) H020(0.789015) H20(0.625166)
 H022(0.498949) H21(0.599344) H13A(0.358661) H13B(0.402023) H13C(0.412927)
 H15A(0.434852) H15B(0.502403) H15C(0.488305) H02A(0.974018) H02B(0.962853)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37319(2) 0.44167(2) 0.80086(2) 0.02738(8) Uani 1 1 d . . . . .
Br1 Br 0.34926(7) 0.80267(7) 0.63712(6) 0.0951(3) Uani 1 1 d . . . . .
P2 P 0.20925(10) 0.48779(10) 0.82526(6) 0.0335(3) Uani 1 1 d . . . . .
P1 P 0.53963(10) 0.39816(10) 0.77515(6) 0.0332(3) Uani 1 1 d . . . . .
S005 S 1.07508(15) 0.98988(14) 0.79628(10) 0.0709(4) Uani 1 1 d . U . . .
Cl00 Cl 1.1422(3) 1.0704(3) 1.05272(17) 0.1745(18) Uani 1 1 d . U . . .
Cl1 Cl 1.3801(3) 1.1272(4) 1.0278(2) 0.1648(14) Uani 1 1 d . U . . .
O1 O 0.4075(4) 0.3791(4) 0.94678(19) 0.0634(11) Uani 1 1 d . . . . .
C4 C 0.3525(4) 0.4872(4) 0.7022(2) 0.0331(10) Uani 1 1 d . . . . .
C7 C 0.2608(4) 0.2956(4) 0.7502(2) 0.0353(10) Uani 1 1 d . . . . .
H7 H 0.233995 0.231637 0.771812 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4186(4) 0.5917(4) 0.6925(2) 0.0345(10) Uani 1 1 d . . . . .
H3 H 0.418468 0.618010 0.649538 0.041 Uiso 1 1 calc R . . . .
C2 C 0.4868(4) 0.6577(4) 0.7509(2) 0.0354(10) Uani 1 1 d . . . . .
C00D C 0.1128(4) 0.3956(4) 0.8769(2) 0.0373(11) Uani 1 1 d . . . . .
C1 C 0.4752(4) 0.6050(4) 0.8107(2) 0.0349(10) Uani 1 1 d . . . . .
H1 H 0.511717 0.641518 0.853002 0.042 Uiso 1 1 calc R . . . .
C8 C 0.3954(4) 0.4014(4) 0.8925(3) 0.0414(12) Uani 1 1 d . . . . .
C00G C 0.5520(4) 0.2716(4) 0.8057(2) 0.0371(11) Uani 1 1 d . . . . .
C00H C 0.2500(4) 0.6191(4) 0.8774(2) 0.0376(11) Uani 1 1 d . . . . .
C5 C 0.2783(4) 0.4025(4) 0.6557(2) 0.0372(11) Uani 1 1 d . . . . .
N1 N 0.7554(4) 0.8920(4) 0.7701(3) 0.0590(13) Uani 1 1 d . . . . .
H1A H 0.826494 0.923581 0.788012 0.071 Uiso 1 1 calc R . . . .
C6 C 0.2291(4) 0.3013(4) 0.6820(2) 0.0383(11) Uani 1 1 d . . . . .
C00L C 0.5908(5) 0.4746(5) 0.6480(3) 0.0519(14) Uani 1 1 d . . . . .
H00L H 0.612632 0.544548 0.670561 0.062 Uiso 1 1 calc R . . . .
C00M C 0.1087(5) 0.2884(4) 0.8829(3) 0.0468(13) Uani 1 1 d . . . . .
H00M H 0.161685 0.262655 0.863331 0.056 Uiso 1 1 calc R . . . .
O5 O -0.0270(5) 0.1612(4) 0.5169(3) 0.0893(14) Uani 1 1 d . U . . .
O00O O 1.1814(4) 1.0539(4) 0.8353(3) 0.0783(13) Uani 1 1 d . U . . .
C00P C 0.6772(4) 0.5005(4) 0.8142(3) 0.0384(11) Uani 1 1 d . . . . .
C00Q C 0.5509(4) 0.3822(5) 0.6839(2) 0.0412(12) Uani 1 1 d . . . . .
C16 C 0.5756(4) 0.7668(4) 0.7482(3) 0.0414(11) Uani 1 1 d . . . . .
C00S C 0.6870(4) 0.5372(5) 0.8823(3) 0.0469(13) Uani 1 1 d . . . . .
H00S H 0.623326 0.512409 0.906274 0.056 Uiso 1 1 calc R . . . .
C00T C 0.2144(5) 0.7054(4) 0.8608(3) 0.0506(13) Uani 1 1 d . . . . .
H00T H 0.167549 0.700713 0.819702 0.061 Uiso 1 1 calc R . . . .
C00U C 0.1366(5) 0.5757(5) 0.7087(3) 0.0525(14) Uani 1 1 d . . . . .
H00U H 0.206794 0.633113 0.719129 0.063 Uiso 1 1 calc R . . . .
O4 O 0.0082(5) 0.3390(5) 0.5069(3) 0.0915(15) Uani 1 1 d . U . . .
C00W C 0.0610(6) 0.5763(7) 0.6516(3) 0.0692(18) Uani 1 1 d . . . . .
H00W H 0.079089 0.634856 0.624638 0.083 Uiso 1 1 calc R . . . .
C17 C 0.6843(5) 0.7928(4) 0.7851(3) 0.0493(13) Uani 1 1 d . . . . .
H17 H 0.706034 0.749014 0.815959 0.059 Uiso 1 1 calc R . . . .
C00Y C 0.0261(5) 0.2194(5) 0.9177(3) 0.0576(15) Uani 1 1 d . . . . .
H00Y H 0.023399 0.147343 0.921205 0.069 Uiso 1 1 calc R . . . .
C14 C 0.0385(6) 0.2662(6) 0.5256(3) 0.0664(15) Uani 1 1 d . U . . .
C010 C 0.3177(6) 0.6279(5) 0.9401(3) 0.0572(15) Uani 1 1 d . . . . .
H010 H 0.341978 0.569867 0.952439 0.069 Uiso 1 1 calc R . . . .
O3 O 0.2179(6) 0.2658(5) 0.4548(3) 0.1053(17) Uani 1 1 d . U . . .
C10 C 0.1582(5) 0.2762(4) 0.5620(3) 0.0505(14) Uani 1 1 d . . . . .
O2 O 0.2511(6) 0.1494(6) 0.5254(4) 0.118(2) Uani 1 1 d . U . . .
C014 C 0.1088(4) 0.4904(4) 0.7507(2) 0.0398(11) Uani 1 1 d . . . . .
C015 C 0.6598(5) 0.2569(5) 0.8133(3) 0.0516(13) Uani 1 1 d . . . . .
H015 H 0.725607 0.313882 0.805775 0.062 Uiso 1 1 calc R . . . .
C016 C -0.0486(5) 0.3624(6) 0.9423(3) 0.0625(17) Uani 1 1 d . . . . .
H016 H -0.101055 0.387636 0.962795 0.075 Uiso 1 1 calc R . . . .
C9 C 0.2348(6) 0.3982(4) 0.5815(3) 0.0555(15) Uani 1 1 d . . . . .
H9A H 0.298903 0.419596 0.554486 0.067 Uiso 1 1 calc R . . . .
H9B H 0.189109 0.446180 0.574462 0.067 Uiso 1 1 calc R . . . .
C018 C 0.2489(6) 0.8009(5) 0.9059(4) 0.0672(17) Uani 1 1 d . . . . .
H018 H 0.225487 0.859822 0.894446 0.081 Uiso 1 1 calc R . . . .
C23 C 0.5811(5) 0.8575(4) 0.7074(3) 0.0463(13) Uani 1 1 d . . . . .
C01A C 0.0326(5) 0.4326(5) 0.9071(3) 0.0510(13) Uani 1 1 d . . . . .
H01A H 0.033695 0.504197 0.903552 0.061 Uiso 1 1 calc R . . . .
C01B C 0.4575(5) 0.1870(5) 0.8201(3) 0.0546(14) Uani 1 1 d . . . . .
H01B H 0.385148 0.196026 0.817791 0.066 Uiso 1 1 calc R . . . .
C01C C -0.0525(5) 0.2571(6) 0.9475(3) 0.0618(16) Uani 1 1 d . . . . .
H01C H -0.107935 0.210590 0.970855 0.074 Uiso 1 1 calc R . . . .
C01D C 0.0059(5) 0.4028(5) 0.7334(3) 0.0556(14) Uani 1 1 d . . . . .
H01D H -0.013543 0.344128 0.760228 0.067 Uiso 1 1 calc R . . . .
C01E C -0.0401(7) 0.4905(8) 0.6352(3) 0.078(2) Uani 1 1 d . . . . .
H01E H -0.090677 0.490433 0.596572 0.093 Uiso 1 1 calc R . . . .
O01F O 1.0131(5) 1.0548(5) 0.7639(4) 0.1109(19) Uani 1 1 d . U . . .
C01G C 0.3166(6) 0.8076(6) 0.9665(3) 0.0652(17) Uani 1 1 d . . . . .
H01G H 0.340311 0.871446 0.995925 0.078 Uiso 1 1 calc R . . . .
C18 C 0.6973(5) 0.9331(4) 0.7228(3) 0.0509(14) Uani 1 1 d . . . . .
C01I C 0.7732(5) 0.5373(5) 0.7798(3) 0.0516(14) Uani 1 1 d . . . . .
H01I H 0.768817 0.511352 0.734472 0.062 Uiso 1 1 calc R . . . .
C01J C 0.3490(6) 0.7217(6) 0.9837(3) 0.0677(18) Uani 1 1 d . . . . .
H01J H 0.393185 0.725996 1.025731 0.081 Uiso 1 1 calc R . . . .
C01K C 0.8849(5) 0.6506(5) 0.8800(4) 0.0601(16) Uani 1 1 d . . . . .
H01K H 0.953424 0.702564 0.901519 0.072 Uiso 1 1 calc R . . . .
C01L C 0.6708(6) 0.1596(5) 0.8317(3) 0.0620(16) Uani 1 1 d . . . . .
H01L H 0.743505 0.151247 0.836500 0.074 Uiso 1 1 calc R . . . .
C01M C 0.5253(7) 0.2691(7) 0.5796(3) 0.076(2) Uani 1 1 d . . . . .
H01M H 0.501432 0.199614 0.556350 0.092 Uiso 1 1 calc R . . . .
C01N C 0.5751(7) 0.0754(6) 0.8428(3) 0.0683(18) Uani 1 1 d . . . . .
H01N H 0.582062 0.008779 0.853782 0.082 Uiso 1 1 calc R . . . .
C01O C 0.7917(5) 0.6111(5) 0.9154(3) 0.0575(15) Uani 1 1 d . . . . .
H01O H 0.798246 0.633575 0.961619 0.069 Uiso 1 1 calc R . . . .
F01P F 1.1702(11) 0.8595(6) 0.7460(4) 0.205(5) Uani 1 1 d . . . . .
C01Q C -0.0680(6) 0.4048(7) 0.6747(4) 0.0725(19) Uani 1 1 d . . . . .
H01Q H -0.137125 0.346738 0.662505 0.087 Uiso 1 1 calc R . . . .
O01R O 1.0052(6) 0.9013(6) 0.8278(4) 0.124(2) Uani 1 1 d . U . . .
C01S C 0.5188(6) 0.2803(5) 0.6497(3) 0.0558(15) Uani 1 1 d . . . . .
H01S H 0.492641 0.218188 0.673106 0.067 Uiso 1 1 calc R . . . .
C12 C 0.2136(9) 0.2222(7) 0.5126(4) 0.0894(19) Uani 1 1 d . U . . .
C11 C 0.1465(6) 0.2187(5) 0.6292(3) 0.0628(17) Uani 1 1 d . . . . .
H11A H 0.067639 0.199319 0.640445 0.075 Uiso 1 1 calc R . . . .
H11B H 0.167306 0.152860 0.625214 0.075 Uiso 1 1 calc R . . . .
F01V F 1.1938(7) 1.0009(5) 0.6941(3) 0.141(2) Uani 1 1 d . U . . .
C22 C 0.5074(5) 0.8891(5) 0.6606(3) 0.0591(15) Uani 1 1 d . . . . .
C01X C 0.4685(6) 0.0891(5) 0.8378(4) 0.0731(19) Uani 1 1 d . . . . .
H01X H 0.403497 0.032229 0.846435 0.088 Uiso 1 1 calc R . . . .
C19 C 0.7372(7) 1.0307(5) 0.6919(4) 0.073(2) Uani 1 1 d . . . . .
H19 H 0.813692 1.077606 0.702211 0.088 Uiso 1 1 calc R . . . .
C01Z C 0.5976(7) 0.4613(7) 0.5785(3) 0.077(2) Uani 1 1 d . . . . .
H01Z H 0.623729 0.522546 0.554343 0.092 Uiso 1 1 calc R . . . .
C020 C 0.8766(5) 0.6133(6) 0.8128(4) 0.0651(17) Uani 1 1 d . . . . .
H020 H 0.940325 0.638793 0.789015 0.078 Uiso 1 1 calc R . . . .
C20 C 0.6603(7) 1.0545(6) 0.6464(5) 0.084(2) Uani 1 1 d . . . . .
H20 H 0.684777 1.119150 0.625166 0.100 Uiso 1 1 calc R . . . .
C022 C 0.5661(8) 0.3587(8) 0.5453(3) 0.084(2) Uani 1 1 d . . . . .
H022 H 0.572798 0.350524 0.498949 0.101 Uiso 1 1 calc R . . . .
F023 F 1.0312(9) 0.8739(7) 0.6820(4) 0.201(3) Uani 1 1 d . U . . .
C21 C 0.5467(8) 0.9856(6) 0.6307(4) 0.087(2) Uani 1 1 d . . . . .
H21 H 0.496122 1.004703 0.599344 0.104 Uiso 1 1 calc R . . . .
C025 C 1.1200(11) 0.9283(8) 0.7266(5) 0.114(2) Uani 1 1 d . U . . .
C13 C 0.2657(12) 0.2159(10) 0.4026(6) 0.144(4) Uani 1 1 d . U . . .
H13A H 0.244975 0.237504 0.358661 0.215 Uiso 1 1 calc GR . . . .
H13B H 0.234695 0.137498 0.402023 0.215 Uiso 1 1 calc GR . . . .
H13C H 0.348875 0.239793 0.412927 0.215 Uiso 1 1 calc GR . . . .
C15 C -0.1448(8) 0.1364(9) 0.4827(5) 0.116(3) Uani 1 1 d . U . . .
H15A H -0.142516 0.145638 0.434852 0.174 Uiso 1 1 calc GR . . . .
H15B H -0.179693 0.185112 0.502403 0.174 Uiso 1 1 calc GR . . . .
H15C H -0.189804 0.062006 0.488305 0.174 Uiso 1 1 calc GR . . . .
C028 C 1.2373(14) 1.0985(17) 0.9971(6) 0.186(7) Uani 1 1 d . U . . .
H02A H 1.230097 1.160632 0.974018 0.224 Uiso 1 1 calc R . . . .
H02B H 1.215224 1.036410 0.962853 0.224 Uiso 1 1 calc R . . . .


_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 P2 2.3665(12) . ?
Ir1 P1 2.3859(12) . ?
Ir1 C4 2.077(4) . ?
Ir1 C7 2.072(5) . ?
Ir1 C1 2.063(5) . ?
Ir1 C8 1.923(5) . ?
Br1 C22 1.889(7) . ?
P2 C00D 1.822(5) . ?
P2 C00H 1.833(5) . ?
P2 C014 1.826(5) . ?
P1 C00G 1.824(5) . ?
P1 C00P 1.833(5) . ?
P1 C00Q 1.827(5) . ?
S005 O00O 1.413(5) . ?
S005 O01F 1.438(7) . ?
S005 O01R 1.407(6) . ?
S005 C025 1.780(11) . ?
Cl00 C028 1.652(15) . ?
Cl1 C028 1.703(15) . ?
O1 C8 1.131(6) . ?
C4 C3 1.367(7) . ?
C4 C5 1.393(7) . ?
C7 C6 1.373(7) . ?
C3 C2 1.409(7) . ?
C2 C1 1.389(7) . ?
C2 C16 1.484(7) . ?
C00D C00M 1.386(8) . ?
C00D C01A 1.400(7) . ?
C00G C015 1.391(7) . ?
C00G C01B 1.377(8) . ?
C00H C00T 1.371(8) . ?
C00H C010 1.393(8) . ?
C5 C6 1.404(7) . ?
C5 C9 1.496(7) . ?
N1 C17 1.364(7) . ?
N1 C18 1.350(8) . ?
C6 C11 1.487(7) . ?
C00L C00Q 1.397(8) . ?
C00L C01Z 1.389(9) . ?
C00M C00Y 1.385(8) . ?
O5 C14 1.327(9) . ?
O5 C15 1.454(10) . ?
C00P C00S 1.382(7) . ?
C00P C01I 1.381(7) . ?
C00Q C01S 1.367(8) . ?
C16 C17 1.378(8) . ?
C16 C23 1.446(7) . ?
C00S C01O 1.396(8) . ?
C00T C018 1.403(9) . ?
C00U C00W 1.384(8) . ?
C00U C014 1.390(8) . ?
O4 C14 1.184(8) . ?
C00W C01E 1.362(11) . ?
C00Y C01C 1.383(9) . ?
C14 C10 1.528(9) . ?
C010 C01J 1.373(9) . ?
O3 C12 1.296(10) . ?
O3 C13 1.460(10) . ?
C10 C9 1.555(8) . ?
C10 C12 1.512(10) . ?
C10 C11 1.551(8) . ?
O2 C12 1.204(11) . ?
C014 C01D 1.389(8) . ?
C015 C01L 1.373(9) . ?
C016 C01A 1.385(9) . ?
C016 C01C 1.359(10) . ?
C018 C01G 1.364(10) . ?
C23 C18 1.431(8) . ?
C23 C22 1.395(9) . ?
C01B C01X 1.378(9) . ?
C01D C01Q 1.401(9) . ?
C01E C01Q 1.361(11) . ?
C01G C01J 1.347(10) . ?
C18 C19 1.395(9) . ?
C01I C020 1.395(9) . ?
C01K C01O 1.371(9) . ?
C01K C020 1.370(10) . ?
C01L C01N 1.363(10) . ?
C01M C01S 1.396(9) . ?
C01M C022 1.352(11) . ?
C01N C01X 1.370(10) . ?
F01P C025 1.291(13) . ?
F01V C025 1.319(12) . ?
C22 C21 1.373(9) . ?
C19 C20 1.354(11) . ?
C01Z C022 1.366(11) . ?
C20 C21 1.379(11) . ?
F023 C025 1.301(13) . ?

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
P2 Ir1 P1 178.93(4) . . ?
C4 Ir1 P2 89.88(13) . . ?
C4 Ir1 P1 89.32(13) . . ?
C7 Ir1 P2 88.60(13) . . ?
C7 Ir1 P1 91.93(13) . . ?
C7 Ir1 C4 79.00(18) . . ?
C1 Ir1 P2 91.06(13) . . ?
C1 Ir1 P1 88.07(13) . . ?
C1 Ir1 C4 77.12(18) . . ?
C1 Ir1 C7 156.12(18) . . ?
C8 Ir1 P2 90.78(15) . . ?
C8 Ir1 P1 90.02(15) . . ?
C8 Ir1 C4 178.9(2) . . ?
C8 Ir1 C7 101.9(2) . . ?
C8 Ir1 C1 102.0(2) . . ?
C00D P2 Ir1 115.78(16) . . ?
C00D P2 C00H 101.6(2) . . ?
C00D P2 C014 102.0(2) . . ?
C00H P2 Ir1 112.38(16) . . ?
C014 P2 Ir1 115.36(15) . . ?
C014 P2 C00H 108.3(2) . . ?
C00G P1 Ir1 116.05(16) . . ?
C00G P1 C00P 102.3(2) . . ?
C00G P1 C00Q 103.3(2) . . ?
C00P P1 Ir1 113.09(16) . . ?
C00Q P1 Ir1 114.60(17) . . ?
C00Q P1 C00P 106.2(2) . . ?
O00O S005 O01F 113.0(4) . . ?
O00O S005 C025 103.2(5) . . ?
O01F S005 C025 103.6(5) . . ?
O01R S005 O00O 115.9(4) . . ?
O01R S005 O01F 114.3(5) . . ?
O01R S005 C025 104.9(5) . . ?
C3 C4 Ir1 115.5(3) . . ?
C3 C4 C5 130.7(4) . . ?
C5 C4 Ir1 113.7(3) . . ?
C6 C7 Ir1 114.3(3) . . ?
C4 C3 C2 116.7(4) . . ?
C3 C2 C16 123.6(4) . . ?
C1 C2 C3 113.6(4) . . ?
C1 C2 C16 122.2(4) . . ?
C00M C00D P2 123.2(4) . . ?
C00M C00D C01A 118.8(5) . . ?
C01A C00D P2 117.9(4) . . ?
C2 C1 Ir1 116.8(3) . . ?
O1 C8 Ir1 178.7(5) . . ?
C015 C00G P1 119.7(4) . . ?
C01B C00G P1 122.6(4) . . ?
C01B C00G C015 117.7(5) . . ?
C00T C00H P2 125.1(4) . . ?
C00T C00H C010 118.5(5) . . ?
C010 C00H P2 116.3(4) . . ?
C4 C5 C6 116.2(4) . . ?
C4 C5 C9 132.4(5) . . ?
C6 C5 C9 111.4(4) . . ?
C18 N1 C17 109.7(5) . . ?
C7 C6 C5 116.8(4) . . ?
C7 C6 C11 131.3(5) . . ?
C5 C6 C11 111.8(4) . . ?
C01Z C00L C00Q 119.4(6) . . ?
C00Y C00M C00D 120.3(5) . . ?
C14 O5 C15 116.2(7) . . ?
C00S C00P P1 118.1(4) . . ?
C01I C00P P1 122.9(4) . . ?
C01I C00P C00S 118.8(5) . . ?
C00L C00Q P1 120.0(4) . . ?
C01S C00Q P1 120.7(4) . . ?
C01S C00Q C00L 119.2(5) . . ?
C17 C16 C2 120.1(5) . . ?
C17 C16 C23 105.8(5) . . ?
C23 C16 C2 133.7(5) . . ?
C00P C00S C01O 120.4(5) . . ?
C00H C00T C018 119.8(6) . . ?
C00W C00U C014 120.8(6) . . ?
C01E C00W C00U 119.6(7) . . ?
N1 C17 C16 110.4(5) . . ?
C01C C00Y C00M 120.3(6) . . ?
O5 C14 C10 108.8(6) . . ?
O4 C14 O5 124.8(7) . . ?
O4 C14 C10 126.5(6) . . ?
C01J C010 C00H 120.5(6) . . ?
C12 O3 C13 115.3(8) . . ?
C14 C10 C9 111.4(5) . . ?
C14 C10 C11 110.6(5) . . ?
C12 C10 C14 106.3(6) . . ?
C12 C10 C9 110.4(6) . . ?
C12 C10 C11 110.8(6) . . ?
C11 C10 C9 107.3(4) . . ?
C00U C014 P2 121.0(4) . . ?
C01D C014 P2 119.6(4) . . ?
C01D C014 C00U 119.3(5) . . ?
C01L C015 C00G 121.1(6) . . ?
C01C C016 C01A 121.0(6) . . ?
C5 C9 C10 104.3(4) . . ?
C01G C018 C00T 120.2(6) . . ?
C18 C23 C16 106.1(5) . . ?
C22 C23 C16 138.3(5) . . ?
C22 C23 C18 115.6(5) . . ?
C016 C01A C00D 119.9(6) . . ?
C00G C01B C01X 121.0(6) . . ?
C016 C01C C00Y 119.8(5) . . ?
C014 C01D C01Q 118.6(6) . . ?
C01Q C01E C00W 120.7(6) . . ?
C01J C01G C018 120.0(6) . . ?
N1 C18 C23 108.0(5) . . ?
N1 C18 C19 128.9(6) . . ?
C19 C18 C23 123.2(6) . . ?
C00P C01I C020 120.4(6) . . ?
C01G C01J C010 120.9(6) . . ?
C020 C01K C01O 119.7(5) . . ?
C01N C01L C015 120.0(6) . . ?
C022 C01M C01S 120.5(7) . . ?
C01L C01N C01X 119.9(6) . . ?
C01K C01O C00S 120.2(6) . . ?
C01E C01Q C01D 121.0(7) . . ?
C00Q C01S C01M 120.2(6) . . ?
O3 C12 C10 111.3(7) . . ?
O2 C12 O3 124.1(8) . . ?
O2 C12 C10 124.6(8) . . ?
C6 C11 C10 104.5(4) . . ?
C23 C22 Br1 121.5(4) . . ?
C21 C22 Br1 117.4(6) . . ?
C21 C22 C23 121.1(6) . . ?
C01N C01X C01B 120.1(6) . . ?
C20 C19 C18 117.4(7) . . ?
C022 C01Z C00L 120.5(7) . . ?
C01K C020 C01I 120.4(6) . . ?
C19 C20 C21 121.8(7) . . ?
C01M C022 C01Z 120.2(6) . . ?
C22 C21 C20 120.9(8) . . ?
F01P C025 S005 112.2(8) . . ?
F01P C025 F01V 106.9(11) . . ?
F01P C025 F023 106.6(10) . . ?
F01V C025 S005 112.7(7) . . ?
F023 C025 S005 110.8(10) . . ?
F023 C025 F01V 107.4(10) . . ?
Cl00 C028 Cl1 117.6(7) . . ?

_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_ljh200808_12_0m
_database_code_depnum_ccdc_archive 'CCDC 2090505'
loop_
_audit_author_name
_audit_author_address
'jinhua li'
;college of chemistry, Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_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         'C59 H49 Ir N O5 P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C61 H51 Cl2 F3 Ir N O9 P2 S'
_chemical_formula_weight         1356.12
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_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                   13.3075(4)
_cell_length_b                   14.2370(5)
_cell_length_c                   14.8738(5)
_cell_angle_alpha                87.5740(10)
_cell_angle_beta                 78.5770(10)
_cell_angle_gamma                86.1780(10)
_cell_volume                     2754.79(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10877
_reflns_number_total             12678
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.976
_refine_diff_density_min         -2.635
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         12678
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.061
_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)+(0.0593P)²+20.5596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1387
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(Cl0A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C0AA(H0AA,H0AB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C00F(H00F), C7(H7), C3(H3), C00R(H00R), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C013(H013), C014(H014), C015(H015), C017(H017), C019(H019), N1(H1A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C17(H17), C01S(H01S), C22(H22), C01V(H01V), C01Z(H01Z), C21(H21), C19(H19),
 C20(H20)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
;
_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 0.64031(2) 0.64628(2) 0.15293(2) 0.02274(8) Uani 1 1 d . . . . .
P2 P 0.58615(11) 0.78714(10) 0.08090(10) 0.0228(3) Uani 1 1 d . . . . .
P1 P 0.68351(10) 0.50575(10) 0.23166(10) 0.0221(3) Uani 1 1 d . . . . .
S004 S -0.11350(15) 0.53570(15) 0.79223(14) 0.0506(5) Uani 1 1 d . . . . .
O1 O 0.6050(3) 0.5382(3) -0.0114(3) 0.0329(9) Uani 1 1 d . . . . .
O008 O -0.1832(4) 0.5571(4) 0.8743(4) 0.0527(13) Uani 1 1 d . . . . .
C1 C 0.5011(4) 0.6517(4) 0.2452(4) 0.0254(11) Uani 1 1 d . . . . .
H1 H 0.443409 0.621725 0.233779 0.030 Uiso 1 1 calc R . . . .
F00A F -0.2697(4) 0.4861(4) 0.7270(5) 0.0802(18) Uani 1 1 d . . . . .
C4 C 0.6706(4) 0.7236(4) 0.2577(4) 0.0237(11) Uani 1 1 d . . . . .
O00C O -0.0229(4) 0.4814(4) 0.8073(4) 0.0545(14) Uani 1 1 d . . . . .
C8 C 0.6166(4) 0.5765(4) 0.0500(4) 0.0251(11) Uani 1 1 d . . . . .
C00E C 0.4798(4) 0.7720(4) 0.0224(4) 0.0245(11) Uani 1 1 d . . . . .
C00F C 0.5035(4) 0.4253(4) 0.2057(4) 0.0259(11) Uani 1 1 d . . . . .
H00F H 0.498687 0.475251 0.162132 0.031 Uiso 1 1 calc R . . . .
C00G C 0.5818(4) 0.4215(4) 0.2550(4) 0.0257(11) Uani 1 1 d . . . . .
F00H F -0.1239(5) 0.4262(4) 0.6590(4) 0.0770(16) Uani 1 1 d . . . . .
C7 C 0.7935(5) 0.6706(4) 0.1060(5) 0.0343(14) Uani 1 1 d . . . . .
H7 H 0.831122 0.649316 0.048598 0.041 Uiso 1 1 calc R . . . .
C2 C 0.4965(4) 0.7016(4) 0.3251(4) 0.0259(11) Uani 1 1 d . . . . .
C00K C 0.7114(5) 0.5283(4) 0.3436(4) 0.0282(12) Uani 1 1 d . . . . .
C00L C 0.7948(4) 0.4343(4) 0.1749(4) 0.0276(12) Uani 1 1 d . . . . .
C3 C 0.5900(4) 0.7405(4) 0.3308(4) 0.0268(11) Uani 1 1 d . . . . .
H3 H 0.597027 0.776059 0.381595 0.032 Uiso 1 1 calc R . . . .
C5 C 0.7701(5) 0.7495(4) 0.2465(5) 0.0350(14) Uani 1 1 d . . . . .
C6 C 0.8367(5) 0.7204(5) 0.1650(5) 0.0359(14) Uani 1 1 d . . . . .
C00P C 0.5399(6) 0.8831(4) 0.1585(4) 0.0339(14) Uani 1 1 d . . . . .
C16 C 0.4046(5) 0.7129(4) 0.3969(4) 0.0293(12) Uani 1 1 d . . . . .
C00R C 0.8351(4) 0.4463(4) 0.0813(4) 0.0293(12) Uani 1 1 d . . . . .
H00R H 0.806119 0.494409 0.046239 0.035 Uiso 1 1 calc R . . . .
F00S F -0.1943(5) 0.3734(4) 0.7938(5) 0.0861(18) Uani 1 1 d . . . . .
C00T C 0.8376(5) 0.3617(5) 0.2253(5) 0.0334(13) Uani 1 1 d . . . . .
H00T H 0.810305 0.352479 0.288807 0.040 Uiso 1 1 calc R . . . .
C00U C 0.8113(5) 0.5461(5) 0.3507(5) 0.0361(14) Uani 1 1 d . . . . .
H00U H 0.865909 0.538146 0.299332 0.043 Uiso 1 1 calc R . . . .
C00V C 0.9179(5) 0.3877(5) 0.0392(5) 0.0364(14) Uani 1 1 d . . . . .
H00V H 0.945684 0.396436 -0.024352 0.044 Uiso 1 1 calc R . . . .
C00W C 0.5874(5) 0.3485(4) 0.3197(4) 0.0303(12) Uani 1 1 d . . . . .
H00W H 0.640049 0.345753 0.354659 0.036 Uiso 1 1 calc R . . . .
C00X C 0.4677(5) 0.8287(4) -0.0536(4) 0.0307(12) Uani 1 1 d . . . . .
H00X H 0.516150 0.874255 -0.076649 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.3132(5) 0.7533(4) -0.0627(5) 0.0335(13) Uani 1 1 d . . . . .
H00Y H 0.255730 0.748063 -0.090852 0.040 Uiso 1 1 calc R . . . .
C9 C 0.8251(5) 0.8034(5) 0.3058(6) 0.0436(17) Uani 1 1 d . . . . .
H9A H 0.837317 0.764738 0.359960 0.052 Uiso 1 1 calc R . . . .
H9B H 0.785265 0.862296 0.326834 0.052 Uiso 1 1 calc R . . . .
C010 C 0.4081(5) 0.7048(5) 0.0541(5) 0.0355(14) Uani 1 1 d . . . . .
H010 H 0.415913 0.664874 0.105393 0.043 Uiso 1 1 calc R . . . .
C011 C 0.3848(5) 0.8190(4) -0.0960(5) 0.0351(14) Uani 1 1 d . . . . .
H011 H 0.377204 0.857702 -0.148155 0.042 Uiso 1 1 calc R . . . .
C012 C 0.6835(5) 0.8377(4) -0.0090(4) 0.0283(12) Uani 1 1 d . . . . .
C013 C 0.4317(5) 0.3567(4) 0.2194(4) 0.0310(13) Uani 1 1 d . . . . .
H013 H 0.378420 0.359810 0.185056 0.037 Uiso 1 1 calc R . . . .
C014 C 0.6321(5) 0.5406(4) 0.4197(4) 0.0314(13) Uani 1 1 d . . . . .
H014 H 0.564035 0.527568 0.415851 0.038 Uiso 1 1 calc R . . . .
C015 C 0.7393(5) 0.7771(5) -0.0743(4) 0.0351(14) Uani 1 1 d . . . . .
H015 H 0.729178 0.711522 -0.069135 0.042 Uiso 1 1 calc R . . . .
O3 O 1.0999(5) 0.8335(6) 0.2475(6) 0.088(2) Uani 1 1 d . . . . .
C017 C 0.4382(5) 0.2841(4) 0.2827(4) 0.0328(13) Uani 1 1 d . . . . .
H017 H 0.389407 0.237163 0.292130 0.039 Uiso 1 1 calc R . . . .
O018 O -0.1007(6) 0.6099(5) 0.7197(5) 0.081(2) Uani 1 1 d . . . . .
C019 C 0.3259(5) 0.6956(5) 0.0117(5) 0.0369(14) Uani 1 1 d . . . . .
H019 H 0.277906 0.649442 0.033820 0.044 Uiso 1 1 calc R . . . .
N1 N 0.2524(5) 0.6834(5) 0.4886(4) 0.0476(15) Uani 1 1 d . . . . .
H1A H 0.197357 0.653794 0.513993 0.057 Uiso 1 1 calc R . . . .
C01B C 0.9598(5) 0.3168(5) 0.0899(5) 0.0400(16) Uani 1 1 d . . . . .
H01B H 1.016285 0.277279 0.061018 0.048 Uiso 1 1 calc R . . . .
C01C C 0.6523(6) 0.5719(5) 0.5010(5) 0.0410(16) Uani 1 1 d . . . . .
H01C H 0.597728 0.581469 0.552286 0.049 Uiso 1 1 calc R . . . .
C01D C 0.8102(5) 0.8132(6) -0.1474(5) 0.0427(16) Uani 1 1 d . . . . .
H01D H 0.846582 0.772476 -0.193406 0.051 Uiso 1 1 calc R . . . .
O5 O 0.9031(7) 0.9378(6) 0.1370(7) 0.100(3) Uani 1 1 d . U . . .
C01F C 0.8307(6) 0.5756(5) 0.4334(5) 0.0465(17) Uani 1 1 d . . . . .
H01F H 0.898947 0.586529 0.438677 0.056 Uiso 1 1 calc R . . . .
C01G C 0.5163(5) 0.2798(4) 0.3330(5) 0.0346(14) Uani 1 1 d . . . . .
H01G H 0.520850 0.229713 0.376533 0.042 Uiso 1 1 calc R . . . .
C01H C 0.4368(6) 0.9107(5) 0.1811(5) 0.0451(17) Uani 1 1 d . . . . .
H01H H 0.388167 0.881702 0.154230 0.054 Uiso 1 1 calc R . . . .
C01I C 0.6099(7) 0.9285(5) 0.1982(5) 0.0441(17) Uani 1 1 d . . . . .
H01I H 0.681097 0.911015 0.181579 0.053 Uiso 1 1 calc R . . . .
C01J C 0.9196(5) 0.3036(5) 0.1824(5) 0.0399(15) Uani 1 1 d . . . . .
H01J H 0.948091 0.254564 0.216725 0.048 Uiso 1 1 calc R . . . .
C11 C 0.9447(5) 0.7503(6) 0.1645(6) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.975519 0.778113 0.103940 0.064 Uiso 1 1 calc R . . . .
H11B H 0.989800 0.696061 0.179206 0.064 Uiso 1 1 calc R . . . .
C01L C 0.6991(5) 0.9340(5) -0.0170(5) 0.0362(14) Uani 1 1 d . . . . .
H01L H 0.659597 0.975859 0.026309 0.043 Uiso 1 1 calc R . . . .
C01M C 0.8276(5) 0.9081(6) -0.1529(5) 0.0478(19) Uani 1 1 d . . . . .
H01M H 0.877751 0.931974 -0.201564 0.057 Uiso 1 1 calc R . . . .
C01N C 0.7514(7) 0.5891(5) 0.5078(5) 0.0469(18) Uani 1 1 d . . . . .
H01N H 0.764912 0.610191 0.563669 0.056 Uiso 1 1 calc R . . . .
C01O C 0.7726(6) 0.9685(6) -0.0884(5) 0.0464(18) Uani 1 1 d . . . . .
H01O H 0.784857 1.033694 -0.092798 0.056 Uiso 1 1 calc R . . . .
O2 O 1.0062(6) 0.7827(6) 0.3795(7) 0.094(2) Uani 1 1 d . . . . .
C23 C 0.3736(5) 0.7905(5) 0.4572(4) 0.0350(14) Uani 1 1 d . . . . .
C17 C 0.3283(5) 0.6513(5) 0.4184(5) 0.0392(15) Uani 1 1 d . . . . .
H17 H 0.327926 0.593639 0.388594 0.047 Uiso 1 1 calc R . . . .
C01S C 0.5776(8) 0.9976(5) 0.2603(5) 0.055(2) Uani 1 1 d . . . . .
H01S H 0.625734 1.027050 0.287547 0.066 Uiso 1 1 calc R . . . .
C22 C 0.4139(6) 0.8768(5) 0.4673(5) 0.0434(16) Uani 1 1 d . . . . .
H22 H 0.478142 0.892324 0.431050 0.052 Uiso 1 1 calc R . . . .
C12 C 1.0175(7) 0.8097(7) 0.3033(8) 0.062(2) Uani 1 1 d . . . . .
C01V C 0.4751(9) 1.0237(5) 0.2828(5) 0.060(3) Uani 1 1 d . . . . .
H01V H 0.452576 1.071631 0.326073 0.072 Uiso 1 1 calc R . . . .
O4 O 0.9280(8) 0.9882(5) 0.2632(7) 0.118(4) Uani 1 1 d . U . . .
C10 C 0.9285(6) 0.8247(6) 0.2401(7) 0.059(2) Uani 1 1 d . . . . .
C18 C 0.2774(6) 0.7701(6) 0.5123(5) 0.0423(16) Uani 1 1 d . . . . .
C01Z C 0.4049(8) 0.9826(6) 0.2448(6) 0.059(2) Uani 1 1 d . . . . .
H01Z H 0.334241 1.002361 0.261006 0.071 Uiso 1 1 calc R . . . .
C21 C 0.3602(6) 0.9386(6) 0.5299(5) 0.0488(18) Uani 1 1 d . . . . .
H21 H 0.386773 0.997794 0.536180 0.059 Uiso 1 1 calc R . . . .
C19 C 0.2223(7) 0.8310(7) 0.5785(6) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.159103 0.814873 0.616247 0.069 Uiso 1 1 calc R . . . .
C14 C 0.9209(7) 0.9244(7) 0.2142(8) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.2638(7) 0.9147(7) 0.5862(6) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.228223 0.958272 0.629835 0.072 Uiso 1 1 calc R . . . .
C025 C -0.1792(6) 0.4521(6) 0.7399(6) 0.0523(19) Uani 1 1 d . . . . .
C13 C 1.1882(9) 0.8256(11) 0.3004(11) 0.113(5) Uani 1 1 d . . . . .
H13A H 1.238369 0.775226 0.275072 0.169 Uiso 1 1 calc GR . . . .
H13B H 1.161064 0.810976 0.365344 0.169 Uiso 1 1 calc GR . . . .
H13C H 1.221674 0.885390 0.294698 0.169 Uiso 1 1 calc GR . . . .
C15 C 0.8896(16) 1.0440(12) 0.1099(14) 0.153(7) Uani 1 1 d . U . . .
H15A H 0.841892 1.052105 0.067362 0.230 Uiso 1 1 calc GR . . . .
H15B H 0.956309 1.066954 0.080208 0.230 Uiso 1 1 calc GR . . . .
H15C H 0.862137 1.079938 0.165099 0.230 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.7779(4) 0.8432(3) 0.5658(3) 0.1423(19) Uani 1 1 d . U . . .
Cl0A Cl 0.9509(4) 0.9295(6) 0.6070(3) 0.196(3) Uani 1 1 d . U . . .
C0AA C 0.8638(16) 0.9209(15) 0.5369(14) 0.152(7) Uani 1 1 d . U . A 2
H0AA H 0.827432 0.983416 0.532941 0.183 Uiso 1 1 calc R . . A 2
H0AB H 0.902709 0.906713 0.474551 0.183 Uiso 1 1 calc R . . 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 P2 2.3707(14) . ?
Ir1 P1 2.3706(14) . ?
Ir1 C1 2.074(5) . ?
Ir1 C4 2.064(5) . ?
Ir1 C8 1.947(6) . ?
Ir1 C7 2.068(6) . ?
P2 C00E 1.831(6) . ?
P2 C00P 1.822(6) . ?
P2 C012 1.828(6) . ?
P1 C00G 1.840(6) . ?
P1 C00K 1.823(6) . ?
P1 C00L 1.822(6) . ?
S004 O008 1.411(5) . ?
S004 O00C 1.439(6) . ?
S004 O018 1.471(7) . ?
S004 C025 1.809(9) . ?
O1 C8 1.125(7) . ?
C1 C2 1.399(8) . ?
F00A C025 1.315(10) . ?
C4 C3 1.384(8) . ?
C4 C5 1.374(8) . ?
C00E C00X 1.390(8) . ?
C00E C010 1.399(8) . ?
C00F C00G 1.385(8) . ?
C00F C013 1.392(8) . ?
C00G C00W 1.395(8) . ?
F00H C025 1.332(10) . ?
C7 C6 1.383(9) . ?
C2 C3 1.415(8) . ?
C2 C16 1.460(8) . ?
C00K C00U 1.394(9) . ?
C00K C014 1.395(8) . ?
C00L C00R 1.397(9) . ?
C00L C00T 1.406(9) . ?
C5 C6 1.412(9) . ?
C5 C9 1.514(9) . ?
C6 C11 1.525(9) . ?
C00P C01H 1.380(10) . ?
C00P C01I 1.401(10) . ?
C16 C23 1.439(9) . ?
C16 C17 1.367(9) . ?
C00R C00V 1.397(8) . ?
F00S C025 1.353(10) . ?
C00T C01J 1.390(8) . ?
C00U C01F 1.393(10) . ?
C00V C01B 1.388(10) . ?
C00W C01G 1.387(8) . ?
C00X C011 1.392(9) . ?
C00Y C011 1.386(9) . ?
C00Y C019 1.381(9) . ?
C9 C10 1.562(11) . ?
C010 C019 1.382(9) . ?
C012 C015 1.393(9) . ?
C012 C01L 1.397(8) . ?
C013 C017 1.378(9) . ?
C014 C01C 1.386(9) . ?
C015 C01D 1.395(9) . ?
O3 C12 1.292(12) . ?
O3 C13 1.535(13) . ?
C017 C01G 1.392(9) . ?
N1 C17 1.371(9) . ?
N1 C18 1.377(10) . ?
C01B C01J 1.384(10) . ?
C01C C01N 1.381(11) . ?
C01D C01M 1.383(11) . ?
O5 C14 1.222(13) . ?
O5 C15 1.557(17) . ?
C01F C01N 1.379(11) . ?
C01H C01Z 1.410(11) . ?
C01I C01S 1.367(10) . ?
C11 C10 1.552(11) . ?
C01L C01O 1.391(9) . ?
C01M C01O 1.380(12) . ?
O2 C12 1.165(12) . ?
C23 C22 1.399(10) . ?
C23 C18 1.417(10) . ?
C01S C01V 1.368(14) . ?
C22 C21 1.370(10) . ?
C12 C10 1.651(14) . ?
C01V C01Z 1.359(14) . ?
O4 C14 1.207(13) . ?
C10 C14 1.457(13) . ?
C18 C19 1.401(11) . ?
C21 C20 1.439(12) . ?
C19 C20 1.365(13) . ?
Cl3 C0AA 1.63(2) . ?
Cl0A C0AA 1.718(19) . ?

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
P1 Ir1 P2 176.15(5) . . ?
C1 Ir1 P2 89.10(15) . . ?
C1 Ir1 P1 87.05(15) . . ?
C4 Ir1 P2 89.73(16) . . ?
C4 Ir1 P1 89.57(16) . . ?
C4 Ir1 C1 77.2(2) . . ?
C4 Ir1 C7 78.7(2) . . ?
C8 Ir1 P2 89.00(16) . . ?
C8 Ir1 P1 91.84(16) . . ?
C8 Ir1 C1 105.2(2) . . ?
C8 Ir1 C4 177.3(2) . . ?
C8 Ir1 C7 99.0(2) . . ?
C7 Ir1 P2 92.09(19) . . ?
C7 Ir1 P1 91.49(19) . . ?
C7 Ir1 C1 155.8(3) . . ?
C00E P2 Ir1 113.11(18) . . ?
C00P P2 Ir1 114.6(2) . . ?
C00P P2 C00E 104.3(3) . . ?
C00P P2 C012 104.8(3) . . ?
C012 P2 Ir1 115.3(2) . . ?
C012 P2 C00E 103.4(3) . . ?
C00G P1 Ir1 114.36(19) . . ?
C00K P1 Ir1 112.22(19) . . ?
C00K P1 C00G 105.0(3) . . ?
C00L P1 Ir1 116.5(2) . . ?
C00L P1 C00G 102.9(3) . . ?
C00L P1 C00K 104.6(3) . . ?
O008 S004 O00C 113.1(4) . . ?
O008 S004 O018 116.8(4) . . ?
O008 S004 C025 103.3(4) . . ?
O00C S004 O018 117.6(4) . . ?
O00C S004 C025 102.7(4) . . ?
O018 S004 C025 100.0(4) . . ?
C2 C1 Ir1 116.7(4) . . ?
C3 C4 Ir1 116.5(4) . . ?
C5 C4 Ir1 115.0(4) . . ?
C5 C4 C3 128.5(6) . . ?
O1 C8 Ir1 177.7(5) . . ?
C00X C00E P2 120.4(4) . . ?
C00X C00E C010 118.7(6) . . ?
C010 C00E P2 120.9(5) . . ?
C00G C00F C013 120.8(5) . . ?
C00F C00G P1 121.6(4) . . ?
C00F C00G C00W 119.1(5) . . ?
C00W C00G P1 119.2(4) . . ?
C6 C7 Ir1 114.4(4) . . ?
C1 C2 C3 113.7(5) . . ?
C1 C2 C16 123.9(5) . . ?
C3 C2 C16 122.3(5) . . ?
C00U C00K P1 119.5(5) . . ?
C00U C00K C014 119.3(6) . . ?
C014 C00K P1 120.6(5) . . ?
C00R C00L P1 121.5(5) . . ?
C00R C00L C00T 119.2(5) . . ?
C00T C00L P1 119.2(5) . . ?
C4 C3 C2 115.8(5) . . ?
C4 C5 C6 115.9(6) . . ?
C4 C5 C9 132.5(6) . . ?
C6 C5 C9 111.6(5) . . ?
C7 C6 C5 116.1(5) . . ?
C7 C6 C11 134.2(6) . . ?
C5 C6 C11 109.7(6) . . ?
C01H C00P P2 121.4(6) . . ?
C01H C00P C01I 119.1(6) . . ?
C01I C00P P2 119.5(6) . . ?
C23 C16 C2 128.1(6) . . ?
C17 C16 C2 126.0(6) . . ?
C17 C16 C23 105.8(6) . . ?
C00L C00R C00V 120.0(6) . . ?
C01J C00T C00L 120.2(6) . . ?
C01F C00U C00K 119.8(6) . . ?
C01B C00V C00R 120.2(6) . . ?
C01G C00W C00G 120.1(6) . . ?
C00E C00X C011 120.2(6) . . ?
C019 C00Y C011 119.6(6) . . ?
C5 C9 C10 103.2(6) . . ?
C019 C010 C00E 120.8(6) . . ?
C00Y C011 C00X 120.5(6) . . ?
C015 C012 P2 117.5(5) . . ?
C015 C012 C01L 119.8(6) . . ?
C01L C012 P2 122.6(5) . . ?
C017 C013 C00F 119.8(6) . . ?
C01C C014 C00K 120.2(6) . . ?
C012 C015 C01D 119.7(7) . . ?
C12 O3 C13 107.8(10) . . ?
C013 C017 C01G 119.9(6) . . ?
C00Y C019 C010 120.3(6) . . ?
C17 N1 C18 108.0(6) . . ?
C01J C01B C00V 120.2(6) . . ?
C01N C01C C014 120.2(6) . . ?
C01M C01D C015 120.0(7) . . ?
C14 O5 C15 113.2(11) . . ?
C01N C01F C00U 120.3(7) . . ?
C00W C01G C017 120.2(6) . . ?
C00P C01H C01Z 119.0(8) . . ?
C01S C01I C00P 121.2(8) . . ?
C01B C01J C00T 120.2(6) . . ?
C6 C11 C10 103.8(6) . . ?
C01O C01L C012 119.9(7) . . ?
C01O C01M C01D 120.6(6) . . ?
C01F C01N C01C 120.1(7) . . ?
C01M C01O C01L 120.0(7) . . ?
C22 C23 C16 134.6(6) . . ?
C22 C23 C18 118.5(7) . . ?
C18 C23 C16 106.8(6) . . ?
C16 C17 N1 111.3(6) . . ?
C01I C01S C01V 119.1(8) . . ?
C21 C22 C23 119.5(7) . . ?
O3 C12 C10 103.2(9) . . ?
O2 C12 O3 130.0(10) . . ?
O2 C12 C10 126.8(9) . . ?
C01Z C01V C01S 121.5(8) . . ?
C9 C10 C12 105.7(8) . . ?
C11 C10 C9 105.9(6) . . ?
C11 C10 C12 111.0(7) . . ?
C14 C10 C9 106.5(6) . . ?
C14 C10 C11 119.4(10) . . ?
C14 C10 C12 107.4(7) . . ?
N1 C18 C23 108.0(6) . . ?
N1 C18 C19 128.9(7) . . ?
C19 C18 C23 123.1(8) . . ?
C01V C01Z C01H 120.1(9) . . ?
C22 C21 C20 120.5(8) . . ?
C20 C19 C18 116.8(8) . . ?
O5 C14 C10 112.5(10) . . ?
O4 C14 O5 122.5(11) . . ?
O4 C14 C10 125.0(12) . . ?
C19 C20 C21 121.6(8) . . ?
F00A C025 S004 112.4(6) . . ?
F00A C025 F00H 108.1(7) . . ?
F00A C025 F00S 107.3(7) . . ?
F00H C025 S004 111.0(6) . . ?
F00H C025 F00S 107.5(7) . . ?
F00S C025 S004 110.4(6) . . ?
Cl3 C0AA Cl0A 117.5(12) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 54.5 18.4 ?

_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_ljh-200604-16
_database_code_depnum_ccdc_archive 'CCDC 2090952'
loop_
_audit_author_name
_audit_author_address
'jinhua li'
;college of chemistry, Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-06-19 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-19
_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         '2(C60 H49 Ir N O6 P2), 2(C F3 O3 S), C H2 Cl2'
_chemical_formula_sum            'C123 H100 Cl2 F6 Ir2 N2 O18 P4 S2'
_chemical_formula_weight         2651.34
_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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 '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                   10.7506(2)
_cell_length_b                   22.5712(5)
_cell_length_c                   23.8255(5)
_cell_angle_alpha                87.6250(10)
_cell_angle_beta                 77.2860(10)
_cell_angle_gamma                81.9300(10)
_cell_volume                     5583.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.64
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.623
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    6.543
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1628 before and 0.0963 after correction.
The Ratio of minimum to maximum transmission is 0.6453.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            203539
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        59.999
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         1.977
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15795
_reflns_number_total             16569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.000
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         16569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+57.9766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1C(0.022) H2AA(0.024) H4AA(0.023) H7C(0.023) H7(0.024)
 H3C(0.022) H01A(0.028) H9A(0.027) H9B(0.027) H01J(0.034) H01K(0.03)
 H01N(0.024) H01O(0.029) H01Q(0.026) H9CA(0.03) H9CB(0.03) H01T(0.028)
 H01V(0.027) H01Y(0.029) H020(0.037) H023(0.033) H024(0.03) H026(0.029)
 H027(0.035) H028(0.025) H02A(0.037) H02B(0.029) H02D(0.031) H22(0.033)
 H02G(0.035) H02H(0.034) H02I(0.033) H02J(0.029) H02L(0.027) H17C(0.036)
 H02O(0.039) H02P(0.033) H02S(0.035) H02T(0.031) H02U(0.038) H02V(0.036)
 H22C(0.035) H030(0.033) H031(0.039) H11A(0.037) H11B(0.037) H17(0.042)
 H035(0.048) H11C(0.029) H11D(0.029) H037(0.039) H038(0.038) H15D(0.053)
 H15E(0.053) H15F(0.053) H23(0.042) H03C(0.039) H03D(0.048) H03E(0.046)
 H03F(0.035) H03G(0.028) H03H(0.035) H03I(0.034) H03J(0.034) H13A(0.062)
 H13B(0.062) H13C(0.062) H03M(0.032) H03N(0.033) H03O(0.043) H23C(0.041)
 H24C(0.038) H19C(0.037) H24(0.043) H1AA(0.054) H03V(0.032) H13D(0.055)
 H13E(0.055) H13F(0.055) H03X(0.04) H03Y(0.044) H03Z(0.036) H041(0.053)
 H042(0.043) H043(0.043) H19(0.045) H18C(0.043) H046(0.06) H047(0.059)
 H049(0.041) H04A(0.037) H18(0.049) H04C(0.057) H04D(0.046) H04E(0.059)
 H15A(0.117) H15B(0.117) H15C(0.117) H0AA(0.079) H0AB(0.079)
 Fixed X: H1C(0.801004) H2AA(0.746427) H4AA(0.473576) H7C(0.821023)
 H7(0.711916) H3C(1.065916) H01A(0.501282) H9A(0.307775) H9B(0.370241)
 H01J(0.822037) H01K(0.47353) H01N(0.564011) H01O(0.582854) H01Q(1.108733)
 H9CA(1.163348) H9CB(1.227206) H01T(0.783784) H01V(0.720601) H01Y(0.734435)
 H020(1.03488) H023(1.070559) H024(0.920639) H026(0.771034) H027(0.257465)
 H028(0.89619) H02A(0.279798) H02B(1.143834) H02D(0.705468) H22(0.438012)
 H02G(0.431301) H02H(0.628101) H02I(0.790672) H02J(0.390266) H02L(0.965455)
 H17C(0.49304) H02O(0.776749) H02P(1.361511) H02S(0.723542) H02T(0.651722)
 H02U(0.175332) H02V(0.460908) H22C(1.109459) H030(0.894391) H031(1.285769)
 H11A(0.516155) H11B(0.416202) H17(1.0549) H035(1.259085) H11C(1.115821)
 H11D(1.014457) H037(0.837145) H038(0.109083) H15D(1.507398) H15E(1.495884)
 H15F(1.520779) H23(0.43046) H03C(1.433737) H03D(0.68653) H03E(1.069015)
 H03F(1.093316) H03G(0.6337) H03H(0.581439) H03I(0.949674) H03J(0.838204)
 H13A(0.034613) H13B(0.023189) H13C(0.011039) H03M(0.624003) H03N(0.852367)
 H03O(0.151585) H23C(1.122735) H24C(0.937367) H19C(0.693288) H24(0.617877)
 H1AA(1.295791) H03V(0.693213) H13D(0.972042) H13E(1.092125) H13F(0.962154)
 H03X(0.738362) H03Y(0.239316) H03Z(0.904983) H041(0.922144) H042(0.451008)
 H043(0.65116) H19(0.862759) H18C(0.501542) H046(1.386556) H047(0.780904)
 H049(0.714203) H04A(0.815064) H18(1.053263) H04C(0.927796) H04D(0.627281)
 H04E(0.852597) H15A(0.433028) H15B(0.488037) H15C(0.580246) H0AA(0.734544)
 H0AB(0.767239)
 Fixed Y: H1C(1.308016) H2AA(0.670195) H4AA(0.690389) H7C(1.087829)
 H7(0.896879) H3C(1.296253) H01A(1.288001) H9A(0.823491) H9B(0.791108)
 H01J(0.721471) H01K(0.915506) H01N(1.356482) H01O(0.83263) H01Q(1.24184)
 H9CA(1.198925) H9CB(1.1627) H01T(0.895961) H01V(1.252069) H01Y(1.219704)
 H020(0.697446) H023(1.064939) H024(1.149058) H026(1.080017) H027(0.954586)
 H028(1.258617) H02A(1.319678) H02B(1.229943) H02D(1.324682) H22(0.602465)
 H02G(0.735871) H02H(1.115442) H02I(0.967307) H02J(0.749579) H02L(0.638921)
 H17C(1.427394) H02O(0.79339) H02P(1.193301) H02S(1.007581) H02T(0.902458)
 H02U(0.788485) H02V(1.227299) H22C(1.378206) H030(1.357013) H031(1.027794)
 H11A(0.944859) H11B(0.939362) H17(0.560325) H035(0.669196) H11C(1.04571)
 H11D(1.045905) H037(0.645836) H038(0.889666) H15D(1.022226) H15E(0.999723)
 H15F(1.067006) H23(0.499831) H03C(1.091341) H03D(1.048578) H03E(0.774534)
 H03F(1.31566) H03G(0.742233) H03H(0.666703) H03I(1.340197) H03J(1.078403)
 H13A(0.985142) H13B(0.963738) H13C(0.917902) H03M(1.440187) H03N(0.966064)
 H03O(1.306835) H23C(1.480258) H24C(1.548647) H19C(1.568219) H24(0.434386)
 H1AA(0.747474) H03V(1.007702) H13D(1.218623) H13E(1.173626) H13F(1.148614)
 H03X(1.139763) H03Y(1.259092) H03Z(0.560938) H041(0.872364) H042(0.657125)
 H043(0.613819) H19(0.416822) H18C(1.530961) H046(0.692821) H047(0.881298)
 H049(0.576059) H04A(1.431299) H18(0.457194) H04C(0.958872) H04D(1.036164)
 H04E(0.964532) H15A(0.957104) H15B(0.887631) H15C(0.93737) H0AA(0.567176)
 H0AB(0.496763)
 Fixed Z: H1C(0.752397) H2AA(0.74505) H4AA(0.658413) H7C(0.846374)
 H7(0.669197) H3C(0.842329) H01A(0.840446) H9A(0.665463) H9B(0.60476)
 H01J(0.81701) H01K(0.795333) H01N(0.937142) H01O(0.898363) H01Q(0.644509)
 H9CA(0.904368) H9CB(0.845882) H01T(0.749392) H01V(0.686077) H01Y(1.02831)
 H020(0.65697) H023(0.707018) H024(0.610048) H026(0.765591) H027(0.800889)
 H028(0.957848) H02A(0.857493) H02B(0.737523) H02D(0.613696) H22(0.706668)
 H02G(0.862594) H02H(0.919026) H02I(0.901438) H02J(0.772671) H02L(0.556377)
 H17C(0.834435) H02O(0.4802) H02P(0.727868) H02S(0.620887) H02T(0.949533)
 H02U(0.77961) H02V(1.005441) H22C(0.784309) H030(0.559004) H031(0.699755)
 H11A(0.604344) H11B(0.665005) H17(0.649148) H035(0.638951) H11C(0.854828)
 H11D(0.915815) H037(0.885375) H038(0.794949) H15D(0.805367) H15E(0.870664)
 H15F(0.853399) H23(0.704636) H03C(0.710252) H03D(1.072285) H03E(0.498518)
 H03F(0.574437) H03G(0.543552) H03H(0.493198) H03I(0.999752) H03J(0.565377)
 H13A(0.644029) H13B(0.709631) H13C(0.662256) H03M(0.973803) H03N(0.801317)
 H03O(0.948543) H23C(0.7786) H24C(0.796554) H19C(0.817805) H24(0.685446)
 H1AA(0.482377) H03V(0.720951) H13D(1.064246) H13E(1.076677) H13F(1.072858)
 H03X(1.093793) H03Y(1.020656) H03Z(0.511528) H041(0.596737) H042(0.928936)
 H043(0.940481) H19(0.663138) H18C(0.835123) H046(0.550774) H047(0.424211)
 H049(0.478297) H04A(1.006362) H18(0.6424) H04C(0.540747) H04D(0.985124)
 H04E(0.456332) H15A(0.434752) H15B(0.437502) H15C(0.437932) H0AA(1.133897)
 H0AB(1.121635)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.74541(2) 0.77480(2) 0.68763(2) 0.01676(8) Uani 1 1 d . . . . .
Ir1I Ir 0.79320(2) 1.20922(2) 0.81829(2) 0.01454(8) Uani 1 1 d . . . . .
P1 P 0.62316(15) 0.79891(7) 0.78048(7) 0.0194(4) Uani 1 1 d . . . . .
P1P P 0.67861(15) 1.23497(7) 0.91228(7) 0.0162(3) Uani 1 1 d . . . . .
P2P P 0.91603(15) 1.18010(7) 0.72697(7) 0.0177(3) Uani 1 1 d . . . . .
P2 P 0.85454(16) 0.75837(7) 0.59096(7) 0.0209(4) Uani 1 1 d . . . . .
S007 S 0.61710(18) 0.65260(9) 0.27445(9) 0.0394(5) Uani 1 1 d . . . . .
S008 S 0.17105(19) 0.63031(9) 0.77536(9) 0.0418(5) Uani 1 1 d . . . . .
O1O O 0.6762(4) 1.34260(18) 0.82369(19) 0.0210(10) Uani 1 1 d . . . . .
O1 O 0.8679(4) 0.6429(2) 0.67027(19) 0.0240(10) Uani 1 1 d . . . . .
O6O O 1.3392(4) 1.0529(2) 0.85731(19) 0.0262(11) Uani 1 1 d . . . . .
O2O O 0.5521(4) 1.1776(2) 0.7845(2) 0.0307(11) Uani 1 1 d . . . . .
O4O O 1.0676(5) 1.1694(2) 0.9957(2) 0.0291(11) Uani 1 1 d . . . . .
O5 O 0.4701(5) 0.8293(2) 0.5125(2) 0.0391(13) Uani 1 1 d . . . . .
O00I O 0.7064(5) 0.6917(2) 0.2477(2) 0.0441(14) Uani 1 1 d . . . . .
O4 O 0.1909(5) 0.9333(2) 0.6582(2) 0.0367(12) Uani 1 1 d . . . . .
O2 O 0.9884(5) 0.8009(2) 0.7229(2) 0.0358(12) Uani 1 1 d . . . . .
O3O O 1.0755(5) 1.0706(2) 1.0113(2) 0.0372(13) Uani 1 1 d . . . . .
O5O O 1.3506(5) 1.0782(2) 0.9456(2) 0.0348(12) Uani 1 1 d . . . . .
F00N F 0.0889(5) 0.6074(3) 0.8847(2) 0.0615(15) Uani 1 1 d . . . . .
N1N N 0.9176(5) 1.3856(2) 0.8030(2) 0.0204(12) Uani 1 1 d . . . . .
C4C C 0.9606(6) 1.2245(3) 0.8418(3) 0.0197(14) Uani 1 1 d . . . . .
O00Q O 0.2574(5) 0.6707(2) 0.7461(2) 0.0461(15) Uani 1 1 d . . . . .
C5C C 1.0283(6) 1.1763(3) 0.8621(3) 0.0172(13) Uani 1 1 d . . . . .
O00S O 0.0396(6) 0.6442(4) 0.7707(3) 0.065(2) Uani 1 1 d . . . . .
O00T O 0.4846(5) 0.6718(4) 0.2785(3) 0.0623(19) Uani 1 1 d . . . . .
O3 O 0.1866(5) 0.9168(3) 0.5672(3) 0.0467(14) Uani 1 1 d . . . . .
N1 N 0.6292(5) 0.5977(2) 0.6884(2) 0.0218(12) Uani 1 1 d . . . . .
C5AA C 0.5769(6) 0.7610(3) 0.6644(3) 0.0177(14) Uani 1 1 d . . . . .
C1C C 0.7919(6) 1.3036(3) 0.7950(3) 0.0185(14) Uani 1 1 d . . . . .
H1C H 0.801004 1.308016 0.752397 0.022 Uiso 1 1 calc R . . . .
O6 O 0.4576(6) 0.9290(3) 0.5107(3) 0.0501(15) Uani 1 1 d . . . . .
C2AA C 0.7523(6) 0.6786(3) 0.7031(3) 0.0197(14) Uani 1 1 d . . . . .
H2AA H 0.746427 0.670195 0.745050 0.024 Uiso 1 1 calc R . . . .
C4AA C 0.5485(6) 0.7011(3) 0.6681(3) 0.0196(14) Uani 1 1 d . . . . .
H4AA H 0.473576 0.690389 0.658413 0.023 Uiso 1 1 calc R . . . .
C5 C 0.5078(6) 0.8104(3) 0.6479(3) 0.0202(14) Uani 1 1 d . . . . .
C7C C 0.8635(6) 1.1220(3) 0.8466(3) 0.0188(14) Uani 1 1 d . . . . .
H7C H 0.821023 1.087829 0.846374 0.023 Uiso 1 1 calc R . . . .
C3AA C 0.6363(6) 0.6609(3) 0.6864(3) 0.0199(14) Uani 1 1 d . . . . .
F014 F 0.5598(6) 0.6119(3) 0.3804(3) 0.0814(19) Uani 1 1 d . . . . .
C015 C 0.6863(6) 1.1747(3) 0.9658(3) 0.0213(14) Uani 1 1 d . . . . .
C7 C 0.6706(6) 0.8629(3) 0.6665(3) 0.0200(14) Uani 1 1 d . . . . .
H7 H 0.711916 0.896879 0.669197 0.024 Uiso 1 1 calc R . . . .
C3C C 0.9913(6) 1.2846(3) 0.8331(3) 0.0180(14) Uani 1 1 d . . . . .
H3C H 1.065916 1.296253 0.842329 0.022 Uiso 1 1 calc R . . . .
O018 O 0.6555(6) 0.5921(3) 0.2534(3) 0.066(2) Uani 1 1 d . . . . .
C019 C 0.7232(6) 1.2993(3) 0.9440(2) 0.0158(13) Uani 1 1 d . . . . .
C01A C 0.4487(6) 1.2823(3) 0.8774(3) 0.0236(15) Uani 1 1 d . . . . .
H01A H 0.501282 1.288001 0.840446 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5606(6) 0.8659(3) 0.6492(3) 0.0163(13) Uani 1 1 d . . . . .
C8 C 0.8983(7) 0.7898(3) 0.7091(3) 0.0235(15) Uani 1 1 d . . . . .
C9 C 0.3793(6) 0.8222(3) 0.6311(3) 0.0224(15) Uani 1 1 d . . . . .
H9A H 0.307775 0.823491 0.665463 0.027 Uiso 1 1 calc R . . . .
H9B H 0.370241 0.791108 0.604760 0.027 Uiso 1 1 calc R . . . .
C6C C 0.9756(7) 1.1206(3) 0.8649(3) 0.0235(15) Uani 1 1 d . . . . .
C01F C 0.9164(6) 1.2387(3) 0.6719(3) 0.0201(14) Uani 1 1 d . . . . .
C2C C 0.9071(6) 1.3230(3) 0.8111(3) 0.0182(14) Uani 1 1 d . . . . .
C01H C 1.0858(6) 1.1509(3) 0.7220(3) 0.0217(15) Uani 1 1 d . . . . .
C01I C 0.6254(7) 0.7368(3) 0.8327(3) 0.0266(16) Uani 1 1 d . . . . .
C01J C 0.7459(7) 0.7090(3) 0.8400(3) 0.0286(16) Uani 1 1 d . . . . .
H01J H 0.822037 0.721471 0.817010 0.034 Uiso 1 1 calc R . . . .
C01K C 0.4131(7) 0.8894(3) 0.7926(3) 0.0251(15) Uani 1 1 d . . . . .
H01K H 0.473530 0.915506 0.795333 0.030 Uiso 1 1 calc R . . . .
C01L C 0.8537(6) 1.1222(3) 0.6927(3) 0.0208(14) Uani 1 1 d . . . . .
C01M C 0.5040(6) 1.2549(3) 0.9216(3) 0.0218(15) Uani 1 1 d . . . . .
C01N C 0.6434(6) 1.3532(3) 0.9491(3) 0.0196(14) Uani 1 1 d . . . . .
H01N H 0.564011 1.356482 0.937142 0.024 Uiso 1 1 calc R . . . .
C01O C 0.6393(6) 0.8591(3) 0.8784(3) 0.0246(15) Uani 1 1 d . . . . .
H01O H 0.582854 0.832630 0.898363 0.029 Uiso 1 1 calc R . . . .
C01P C 0.6801(6) 0.8554(3) 0.8187(3) 0.0216(14) Uani 1 1 d . . . . .
C01Q C 1.0265(6) 1.2586(3) 0.6385(3) 0.0215(14) Uani 1 1 d . . . . .
H01Q H 1.108733 1.241840 0.644509 0.026 Uiso 1 1 calc R . . . .
C9C C 1.1547(7) 1.1660(3) 0.8799(3) 0.0246(15) Uani 1 1 d . . . . .
H9CA H 1.163348 1.198925 0.904368 0.030 Uiso 1 1 calc R . . . .
H9CB H 1.227206 1.162700 0.845882 0.030 Uiso 1 1 calc R . . . .
C8C C 0.6413(6) 1.1914(3) 0.7973(3) 0.0197(14) Uani 1 1 d . . . . .
C01T C 0.7581(6) 0.8965(3) 0.7902(3) 0.0234(15) Uani 1 1 d . . . . .
H01T H 0.783784 0.895961 0.749392 0.028 Uiso 1 1 calc R . . . .
C12C C 1.0937(6) 1.1122(3) 0.9791(3) 0.0254(15) Uani 1 1 d . . . . .
C01V C 0.7966(7) 1.2644(3) 0.6629(3) 0.0227(15) Uani 1 1 d . . . . .
H01V H 0.720601 1.252069 0.686077 0.027 Uiso 1 1 calc R . . . .
F01W F 0.7553(6) 0.6289(3) 0.3514(3) 0.091(2) Uani 1 1 d . . . . .
C21C C 0.8046(7) 1.4244(3) 0.8099(3) 0.0234(15) Uani 1 1 d . . . . .
C01Y C 0.7152(6) 1.1821(3) 1.0187(3) 0.0244(15) Uani 1 1 d . . . . .
H01Y H 0.734435 1.219704 1.028310 0.029 Uiso 1 1 calc R . . . .
F01Z F 0.1233(9) 0.6968(3) 0.8651(3) 0.106(3) Uani 1 1 d . . . . .
C020 C 1.0870(7) 0.7074(3) 0.6211(3) 0.0312(17) Uani 1 1 d . . . . .
H020 H 1.034880 0.697446 0.656970 0.037 Uiso 1 1 calc R . . . .
C021 C 0.4545(6) 0.8282(3) 0.7853(3) 0.0209(14) Uani 1 1 d . . . . .
C022 C 0.8455(7) 0.8245(3) 0.5444(3) 0.0289(17) Uani 1 1 d . . . . .
C023 C 1.1294(7) 1.0912(3) 0.7114(3) 0.0277(16) Uani 1 1 d . . . . .
H023 H 1.070559 1.064939 0.707018 0.033 Uiso 1 1 calc R . . . .
C024 C 0.8734(6) 1.1207(3) 0.6328(3) 0.0247(15) Uani 1 1 d . . . . .
H024 H 0.920639 1.149058 0.610048 0.030 Uiso 1 1 calc R . . . .
C20C C 0.8101(7) 1.4870(3) 0.8083(3) 0.0259(16) Uani 1 1 d . . . . .
C026 C 0.7855(6) 1.0797(3) 0.7248(3) 0.0242(15) Uani 1 1 d . . . . .
H026 H 0.771034 1.080017 0.765591 0.029 Uiso 1 1 calc R . . . .
C027 C 0.2848(7) 0.9129(3) 0.7959(3) 0.0288(16) Uani 1 1 d . . . . .
H027 H 0.257465 0.954586 0.800889 0.035 Uiso 1 1 calc R . . . .
C028 C 0.8394(6) 1.2952(3) 0.9621(3) 0.0207(14) Uani 1 1 d . . . . .
H028 H 0.896190 1.258617 0.957848 0.025 Uiso 1 1 calc R . . . .
O029 O 0.2219(7) 0.5687(3) 0.7684(4) 0.102(4) Uani 1 1 d . . . . .
C02A C 0.3173(7) 1.3012(3) 0.8875(3) 0.0308(17) Uani 1 1 d . . . . .
H02A H 0.279798 1.319678 0.857493 0.037 Uiso 1 1 calc R . . . .
C02B C 1.1731(6) 1.1889(3) 0.7291(3) 0.0241(15) Uani 1 1 d . . . . .
H02B H 1.143834 1.229943 0.737523 0.029 Uiso 1 1 calc R . . . .
C02C C 0.8073(6) 0.6989(3) 0.5533(3) 0.0192(14) Uani 1 1 d . . . . .
C02D C 0.7872(7) 1.3080(3) 0.6204(3) 0.0262(16) Uani 1 1 d . . . . .
H02D H 0.705468 1.324682 0.613696 0.031 Uiso 1 1 calc R . . . .
C22 C 0.5160(7) 0.5757(3) 0.6986(3) 0.0277(16) Uani 1 1 d . . . . .
H22 H 0.438012 0.602465 0.706668 0.033 Uiso 1 1 calc R . . . .
C16C C 0.6853(6) 1.4020(3) 0.8197(3) 0.0218(14) Uani 1 1 d . . . . .
C02G C 0.5140(7) 0.7175(3) 0.8666(3) 0.0291(17) Uani 1 1 d . . . . .
H02G H 0.431301 0.735871 0.862594 0.035 Uiso 1 1 calc R . . . .
C02H C 0.6518(7) 1.1205(3) 0.9545(3) 0.0284(16) Uani 1 1 d . . . . .
H02H H 0.628101 1.115442 0.919026 0.034 Uiso 1 1 calc R . . . .
C02I C 0.7608(7) 0.9396(3) 0.8803(3) 0.0278(16) Uani 1 1 d . . . . .
H02I H 0.790672 0.967307 0.901438 0.033 Uiso 1 1 calc R . . . .
C02J C 0.3636(6) 0.7911(3) 0.7793(3) 0.0239(15) Uani 1 1 d . . . . .
H02J H 0.390266 0.749579 0.772671 0.029 Uiso 1 1 calc R . . . .
C02K C 1.0313(7) 0.7380(3) 0.5802(3) 0.0313(18) Uani 1 1 d . . . . .
C02L C 0.8864(7) 0.6446(3) 0.5440(3) 0.0229(15) Uani 1 1 d . . . . .
H02L H 0.965455 0.638921 0.556377 0.027 Uiso 1 1 calc R . . . .
C17C C 0.5740(7) 1.4417(3) 0.8283(3) 0.0296(16) Uani 1 1 d . . . . .
H17C H 0.493040 1.427394 0.834435 0.036 Uiso 1 1 calc R . . . .
C21 C 0.7449(7) 0.5599(3) 0.6787(3) 0.0257(15) Uani 1 1 d . . . . .
C02O C 0.8060(7) 0.8272(3) 0.4929(3) 0.0328(18) Uani 1 1 d . . . . .
H02O H 0.776749 0.793390 0.480200 0.039 Uiso 1 1 calc R . . . .
C02P C 1.3023(6) 1.1670(3) 0.7240(3) 0.0274(16) Uani 1 1 d . . . . .
H02P H 1.361511 1.193301 0.727868 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4415(7) 0.8765(4) 0.5369(4) 0.0368(19) Uani 1 1 d . . . . .
C16 C 0.8624(7) 0.5831(3) 0.6692(3) 0.0253(15) Uani 1 1 d . . . . .
C02S C 0.7571(6) 1.0365(3) 0.6391(3) 0.0294(17) Uani 1 1 d . . . . .
H02S H 0.723542 1.007581 0.620887 0.035 Uiso 1 1 calc R . . . .
C02T C 0.6798(6) 0.9007(3) 0.9089(3) 0.0257(15) Uani 1 1 d . . . . .
H02T H 0.651722 0.902458 0.949533 0.031 Uiso 1 1 calc R . . . .
C02U C 0.2360(7) 0.8142(4) 0.7831(3) 0.0319(17) Uani 1 1 d . . . . .
H02U H 0.175332 0.788485 0.779610 0.038 Uiso 1 1 calc R . . . .
C02V C 0.4251(6) 1.2462(3) 0.9751(3) 0.0300(17) Uani 1 1 d . . . . .
H02V H 0.460908 1.227299 1.005441 0.036 Uiso 1 1 calc R . . . .
C20 C 0.7422(8) 0.4971(3) 0.6760(3) 0.0330(18) Uani 1 1 d . . . . .
C22C C 1.0328(7) 1.4060(3) 0.7908(3) 0.0289(16) Uani 1 1 d . . . . .
H22C H 1.109459 1.378206 0.784309 0.035 Uiso 1 1 calc R . . . .
C14C C 1.2888(7) 1.0768(3) 0.9094(3) 0.0254(16) Uani 1 1 d . . . . .
F02Z F 0.6049(8) 0.7018(3) 0.3717(3) 0.088(2) Uani 1 1 d . . . . .
C030 C 0.8998(7) 1.3269(3) 0.5878(3) 0.0278(16) Uani 1 1 d . . . . .
H030 H 0.894391 1.357013 0.559004 0.033 Uiso 1 1 calc R . . . .
C031 C 1.2575(7) 1.0691(3) 0.7071(3) 0.0328(17) Uani 1 1 d . . . . .
H031 H 1.285769 1.027794 0.699755 0.039 Uiso 1 1 calc R . . . .
C11 C 0.4686(7) 0.9169(3) 0.6311(3) 0.0307(17) Uani 1 1 d . . . . .
H11A H 0.516155 0.944859 0.604344 0.037 Uiso 1 1 calc R . . . .
H11B H 0.416202 0.939362 0.665005 0.037 Uiso 1 1 calc R . . . .
C10C C 1.1512(6) 1.1063(3) 0.9141(3) 0.0206(14) Uani 1 1 d . . . . .
C17 C 0.9751(8) 0.5448(3) 0.6560(3) 0.0353(18) Uani 1 1 d . . . . .
H17 H 1.054900 0.560325 0.649148 0.042 Uiso 1 1 calc R . . . .
C035 C 1.2207(7) 0.6905(4) 0.6104(4) 0.040(2) Uani 1 1 d . . . . .
H035 H 1.259085 0.669196 0.638951 0.048 Uiso 1 1 calc R . . . .
C11C C 1.0639(6) 1.0712(3) 0.8867(3) 0.0240(15) Uani 1 1 d . . . . .
H11C H 1.115821 1.045710 0.854828 0.029 Uiso 1 1 calc R . . . .
H11D H 1.014457 1.045905 0.915815 0.029 Uiso 1 1 calc R . . . .
C037 C 0.7551(8) 0.6639(3) 0.8802(3) 0.0324(17) Uani 1 1 d . . . . .
H037 H 0.837145 0.645836 0.885375 0.039 Uiso 1 1 calc R . . . .
C038 C 0.1972(7) 0.8742(4) 0.7917(3) 0.0317(17) Uani 1 1 d . . . . .
H038 H 0.109083 0.889666 0.794949 0.038 Uiso 1 1 calc R . . . .
C10 C 0.3817(7) 0.8845(3) 0.6004(3) 0.0280(16) Uani 1 1 d . . . . .
C15C C 1.4770(6) 1.0339(4) 0.8457(4) 0.0351(18) Uani 1 1 d . . . . .
H15D H 1.507398 1.022226 0.805367 0.053 Uiso 1 1 calc GR . . . .
H15E H 1.495884 0.999723 0.870664 0.053 Uiso 1 1 calc GR . . . .
H15F H 1.520779 1.067006 0.853399 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.5111(8) 0.5145(3) 0.6975(3) 0.0354(18) Uani 1 1 d . . . . .
H23 H 0.430460 0.499831 0.704636 0.042 Uiso 1 1 calc R . . . .
C03C C 1.3456(7) 1.1066(3) 0.7133(3) 0.0328(17) Uani 1 1 d . . . . .
H03C H 1.433737 1.091341 0.710252 0.039 Uiso 1 1 calc R . . . .
C03D C 0.6849(7) 1.0809(4) 1.0455(3) 0.040(2) Uani 1 1 d . . . . .
H03D H 0.686530 1.048578 1.072285 0.048 Uiso 1 1 calc R . . . .
C03E C 1.1072(7) 0.7534(4) 0.5272(3) 0.038(2) Uani 1 1 d . . . . .
H03E H 1.069015 0.774534 0.498518 0.046 Uiso 1 1 calc R . . . .
C03F C 1.0174(7) 1.3025(3) 0.5969(3) 0.0288(16) Uani 1 1 d . . . . .
H03F H 1.093316 1.315660 0.574437 0.035 Uiso 1 1 calc R . . . .
C03G C 0.6911(6) 0.7061(3) 0.5357(3) 0.0235(15) Uani 1 1 d . . . . .
H03G H 0.633700 0.742233 0.543552 0.028 Uiso 1 1 calc R . . . .
C03H C 0.6589(7) 0.6608(3) 0.5069(3) 0.0292(16) Uani 1 1 d . . . . .
H03H H 0.581439 0.666703 0.493198 0.035 Uiso 1 1 calc R . . . .
C03I C 0.8722(7) 1.3438(3) 0.9862(3) 0.0286(16) Uani 1 1 d . . . . .
H03I H 0.949674 1.340197 0.999752 0.034 Uiso 1 1 calc R . . . .
C03J C 0.8250(7) 1.0786(3) 0.6061(3) 0.0284(16) Uani 1 1 d . . . . .
H03J H 0.838204 1.078403 0.565377 0.034 Uiso 1 1 calc R . . . .
C13 C 0.0540(7) 0.9515(4) 0.6694(4) 0.041(2) Uani 1 1 d . . . . .
H13A H 0.034613 0.985142 0.644029 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.023189 0.963738 0.709631 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.011039 0.917902 0.662256 0.062 Uiso 1 1 calc GR . . . .
C03M C 0.6782(7) 1.4029(3) 0.9715(3) 0.0266(16) Uani 1 1 d . . . . .
H03M H 0.624003 1.440187 0.973803 0.032 Uiso 1 1 calc R . . . .
C03N C 0.7987(6) 0.9384(3) 0.8210(3) 0.0273(16) Uani 1 1 d . . . . .
H03N H 0.852367 0.966064 0.801317 0.033 Uiso 1 1 calc R . . . .
C03O C 0.2412(7) 1.2930(3) 0.9414(4) 0.0358(19) Uani 1 1 d . . . . .
H03O H 0.151585 1.306835 0.948543 0.043 Uiso 1 1 calc R . . . .
C23C C 1.0409(7) 1.4666(3) 0.7876(3) 0.0342(18) Uani 1 1 d . . . . .
H23C H 1.122735 1.480258 0.778600 0.041 Uiso 1 1 calc R . . . .
C24C C 0.9315(7) 1.5070(3) 0.7973(3) 0.0318(17) Uani 1 1 d . . . . .
H24C H 0.937367 1.548647 0.796554 0.038 Uiso 1 1 calc R . . . .
C19C C 0.6925(7) 1.5262(3) 0.8182(3) 0.0309(17) Uani 1 1 d . . . . .
H19C H 0.693288 1.568219 0.817805 0.037 Uiso 1 1 calc R . . . .
C24 C 0.6215(8) 0.4761(3) 0.6864(3) 0.0355(18) Uani 1 1 d . . . . .
H24 H 0.617877 0.434386 0.685446 0.043 Uiso 1 1 calc R . . . .
C1AA C 1.2423(8) 0.7366(4) 0.5175(4) 0.045(2) Uani 1 1 d . . . . .
H1AA H 1.295791 0.747474 0.482377 0.054 Uiso 1 1 calc R . . . .
F03U F 0.2820(7) 0.6296(5) 0.8615(3) 0.119(3) Uani 1 1 d . . . . .
C03V C 0.7384(7) 1.0368(3) 0.6984(3) 0.0270(16) Uani 1 1 d . . . . .
H03V H 0.693213 1.007702 0.720951 0.032 Uiso 1 1 calc R . . . .
C13C C 1.0195(7) 1.1783(4) 1.0574(3) 0.0364(18) Uani 1 1 d . . . . .
H13D H 0.972042 1.218623 1.064246 0.055 Uiso 1 1 calc GR . . . .
H13E H 1.092125 1.173626 1.076677 0.055 Uiso 1 1 calc GR . . . .
H13F H 0.962154 1.148614 1.072858 0.055 Uiso 1 1 calc GR . . . .
C03X C 0.7160(7) 1.1347(3) 1.0580(3) 0.0329(18) Uani 1 1 d . . . . .
H03X H 0.738362 1.139763 1.093793 0.040 Uiso 1 1 calc R . . . .
C03Y C 0.2932(7) 1.2654(4) 0.9842(3) 0.0367(19) Uani 1 1 d . . . . .
H03Y H 0.239316 1.259092 1.020656 0.044 Uiso 1 1 calc R . . . .
C03Z C 0.8513(7) 0.5984(3) 0.5169(3) 0.0300(17) Uani 1 1 d . . . . .
H03Z H 0.904983 0.560938 0.511528 0.036 Uiso 1 1 calc R . . . .
C12 C 0.2443(7) 0.9141(3) 0.6057(3) 0.0316(17) Uani 1 1 d . . . . .
C041 C 0.8925(9) 0.8743(3) 0.5619(3) 0.044(2) Uani 1 1 d . . . . .
H041 H 0.922144 0.872364 0.596737 0.053 Uiso 1 1 calc R . . . .
C042 C 0.5260(8) 0.6709(3) 0.9063(3) 0.0358(19) Uani 1 1 d . . . . .
H042 H 0.451008 0.657125 0.928936 0.043 Uiso 1 1 calc R . . . .
C043 C 0.6445(8) 0.6451(3) 0.9130(3) 0.0355(18) Uani 1 1 d . . . . .
H043 H 0.651160 0.613819 0.940481 0.043 Uiso 1 1 calc R . . . .
C19 C 0.8614(8) 0.4590(3) 0.6637(3) 0.0377(19) Uani 1 1 d . . . . .
H19 H 0.862759 0.416822 0.663138 0.045 Uiso 1 1 calc R . . . .
C18C C 0.5795(8) 1.5041(3) 0.8281(3) 0.0357(18) Uani 1 1 d . . . . .
H18C H 0.501542 1.530961 0.835123 0.043 Uiso 1 1 calc R . . . .
C046 C 1.2963(8) 0.7050(4) 0.5583(4) 0.050(3) Uani 1 1 d . . . . .
H046 H 1.386556 0.692821 0.550774 0.060 Uiso 1 1 calc R . . . .
C047 C 0.8087(8) 0.8793(4) 0.4595(4) 0.049(2) Uani 1 1 d . . . . .
H047 H 0.780904 0.881298 0.424211 0.059 Uiso 1 1 calc R . . . .
C048 C 0.6386(8) 0.6471(4) 0.3463(4) 0.050(2) Uani 1 1 d . . . . .
C049 C 0.7378(7) 0.6072(3) 0.4978(3) 0.0340(18) Uani 1 1 d . . . . .
H049 H 0.714203 0.576059 0.478297 0.041 Uiso 1 1 calc R . . . .
C04A C 0.7919(7) 1.3977(3) 0.9904(3) 0.0306(17) Uani 1 1 d . . . . .
H04A H 0.815064 1.431299 1.006362 0.037 Uiso 1 1 calc R . . . .
C18 C 0.9740(8) 0.4829(3) 0.6526(3) 0.041(2) Uani 1 1 d . . . . .
H18 H 1.053263 0.457194 0.642400 0.049 Uiso 1 1 calc R . . . .
C04C C 0.8957(9) 0.9255(4) 0.5288(4) 0.047(2) Uani 1 1 d . . . . .
H04C H 0.927796 0.958872 0.540747 0.057 Uiso 1 1 calc R . . . .
C04D C 0.6509(8) 1.0732(3) 0.9937(3) 0.038(2) Uani 1 1 d . . . . .
H04D H 0.627281 1.036164 0.985124 0.046 Uiso 1 1 calc R . . . .
C04E C 0.8525(8) 0.9285(4) 0.4784(4) 0.049(2) Uani 1 1 d . . . . .
H04E H 0.852597 0.964532 0.456332 0.059 Uiso 1 1 calc R . . . .
C04F C 0.1638(8) 0.6426(4) 0.8485(4) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.4923(12) 0.9277(6) 0.4508(5) 0.078(4) Uani 1 1 d . . . . .
H15A H 0.433028 0.957104 0.434752 0.117 Uiso 1 1 calc GR . . . .
H15B H 0.488037 0.887631 0.437502 0.117 Uiso 1 1 calc GR . . . .
H15C H 0.580246 0.937370 0.437932 0.117 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3283(3) 0.45496(12) 0.94889(11) 0.0662(7) Uani 1 1 d . . . . .
Cl2 Cl 0.9281(3) 0.54634(19) 1.07071(15) 0.0999(11) Uani 1 1 d . . . . .
C0AA C 0.7692(10) 0.5370(5) 1.1035(5) 0.066(3) Uani 1 1 d . . . . .
H0AA H 0.734544 0.567176 1.133897 0.079 Uiso 1 1 calc R . . . .
H0AB H 0.767239 0.496763 1.121635 0.079 Uiso 1 1 calc R . . . .


_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 P1 2.3531(16) . ?
Ir1 P2 2.3616(16) . ?
Ir1 C5AA 2.074(6) . ?
Ir1 C2AA 2.181(6) . ?
Ir1 C7 2.121(6) . ?
Ir1 C8 1.902(7) . ?
Ir1I P1P 2.3584(15) . ?
Ir1I P2P 2.3495(16) . ?
Ir1I C4C 2.075(7) . ?
Ir1I C1C 2.178(6) . ?
Ir1I C7C 2.144(6) . ?
Ir1I C8C 1.907(7) . ?
P1 C01I 1.836(7) . ?
P1 C01P 1.841(7) . ?
P1 C021 1.821(7) . ?
P1P C015 1.831(7) . ?
P1P C019 1.832(6) . ?
P1P C01M 1.834(6) . ?
P2P C01F 1.824(7) . ?
P2P C01H 1.831(7) . ?
P2P C01L 1.843(6) . ?
P2 C022 1.827(7) . ?
P2 C02C 1.831(6) . ?
P2 C02K 1.855(8) . ?
S007 O00I 1.425(5) . ?
S007 O00T 1.413(6) . ?
S007 O018 1.446(6) . ?
S007 C048 1.774(10) . ?
S008 O00Q 1.441(5) . ?
S008 O00S 1.432(7) . ?
S008 O029 1.423(7) . ?
S008 C04F 1.760(10) . ?
O1O C1C 1.469(7) . ?
O1O C16C 1.356(8) . ?
O1 C2AA 1.465(8) . ?
O1 C16 1.362(8) . ?
O6O C14C 1.344(8) . ?
O6O C15C 1.451(8) . ?
O2O C8C 1.154(8) . ?
O4O C12C 1.341(8) . ?
O4O C13C 1.459(8) . ?
O5 C14 1.205(9) . ?
O4 C13 1.439(9) . ?
O4 C12 1.321(9) . ?
O2 C8 1.150(8) . ?
O3O C12C 1.198(8) . ?
O5O C14C 1.203(9) . ?
F00N C04F 1.356(10) . ?
N1N C2C 1.435(8) . ?
N1N C21C 1.376(9) . ?
N1N C22C 1.349(9) . ?
C4C C5C 1.355(9) . ?
C4C C3C 1.436(9) . ?
C5C C6C 1.442(9) . ?
C5C C9C 1.496(9) . ?
O3 C12 1.210(9) . ?
N1 C3AA 1.438(8) . ?
N1 C22 1.348(9) . ?
N1 C21 1.386(9) . ?
C5AA C4AA 1.421(9) . ?
C5AA C5 1.345(9) . ?
C1C C2C 1.499(9) . ?
O6 C14 1.329(10) . ?
O6 C15 1.396(12) . ?
C2AA C3AA 1.499(9) . ?
C4AA C3AA 1.347(9) . ?
C5 C6 1.451(9) . ?
C5 C9 1.507(9) . ?
C7C C6C 1.365(10) . ?
F014 C048 1.358(10) . ?
C015 C01Y 1.386(10) . ?
C015 C02H 1.379(10) . ?
C7 C6 1.329(9) . ?
C3C C2C 1.341(9) . ?
C019 C01N 1.381(9) . ?
C019 C028 1.399(9) . ?
C01A C01M 1.401(10) . ?
C01A C02A 1.387(10) . ?
C6 C11 1.520(9) . ?
C9 C10 1.559(9) . ?
C6C C11C 1.513(10) . ?
C01F C01Q 1.393(9) . ?
C01F C01V 1.393(10) . ?
C01H C023 1.377(10) . ?
C01H C02B 1.398(9) . ?
C01I C01J 1.402(10) . ?
C01I C02G 1.403(10) . ?
C01J C037 1.377(10) . ?
C01K C021 1.398(10) . ?
C01K C027 1.393(10) . ?
C01L C024 1.398(9) . ?
C01L C026 1.390(9) . ?
C01M C02V 1.392(10) . ?
C01N C03M 1.392(10) . ?
C01O C01P 1.395(9) . ?
C01O C02T 1.381(10) . ?
C01P C01T 1.394(9) . ?
C01Q C03F 1.382(10) . ?
C9C C10C 1.547(9) . ?
C01T C03N 1.391(9) . ?
C12C C10C 1.539(9) . ?
C01V C02D 1.393(10) . ?
F01W C048 1.295(10) . ?
C21C C20C 1.423(9) . ?
C21C C16C 1.413(10) . ?
C01Y C03X 1.393(10) . ?
F01Z C04F 1.286(11) . ?
C020 C02K 1.369(11) . ?
C020 C035 1.403(10) . ?
C021 C02J 1.405(9) . ?
C022 C02O 1.379(11) . ?
C022 C041 1.408(11) . ?
C023 C031 1.380(10) . ?
C024 C03J 1.383(10) . ?
C20C C24C 1.407(10) . ?
C20C C19C 1.417(10) . ?
C026 C03V 1.385(10) . ?
C027 C038 1.392(11) . ?
C028 C03I 1.380(10) . ?
C02A C03O 1.384(11) . ?
C02B C02P 1.389(10) . ?
C02C C02L 1.387(9) . ?
C02C C03G 1.391(9) . ?
C02D C030 1.398(10) . ?
C22 C23 1.389(10) . ?
C16C C17C 1.373(10) . ?
C02G C042 1.396(11) . ?
C02H C04D 1.389(10) . ?
C02I C02T 1.377(10) . ?
C02I C03N 1.382(10) . ?
C02J C02U 1.382(10) . ?
C02K C03E 1.404(10) . ?
C02L C03Z 1.385(10) . ?
C17C C18C 1.416(10) . ?
C21 C16 1.404(10) . ?
C21 C20 1.427(10) . ?
C02O C047 1.392(11) . ?
C02P C03C 1.391(11) . ?
C14 C10 1.515(11) . ?
C16 C17 1.369(10) . ?
C02S C03J 1.390(10) . ?
C02S C03V 1.383(10) . ?
C02U C038 1.371(11) . ?
C02V C03Y 1.394(10) . ?
C20 C24 1.410(11) . ?
C20 C19 1.419(11) . ?
C22C C23C 1.382(10) . ?
C14C C10C 1.517(9) . ?
F02Z C048 1.363(11) . ?
C030 C03F 1.366(10) . ?
C031 C03C 1.391(11) . ?
C11 C10 1.575(10) . ?
C10C C11C 1.566(9) . ?
C17 C18 1.406(11) . ?
C035 C046 1.380(12) . ?
C037 C043 1.381(11) . ?
C10 C12 1.514(10) . ?
C23 C24 1.350(11) . ?
C03D C03X 1.366(12) . ?
C03D C04D 1.385(12) . ?
C03E C1AA 1.419(11) . ?
C03G C03H 1.378(10) . ?
C03H C049 1.372(11) . ?
C03I C04A 1.383(10) . ?
C03M C04A 1.381(10) . ?
C03O C03Y 1.356(12) . ?
C23C C24C 1.365(11) . ?
C19C C18C 1.347(11) . ?
C1AA C046 1.366(14) . ?
F03U C04F 1.362(10) . ?
C03Z C049 1.381(11) . ?
C041 C04C 1.372(12) . ?
C042 C043 1.364(12) . ?
C19 C18 1.363(12) . ?
C047 C04E 1.393(13) . ?
C04C C04E 1.375(13) . ?
Cl1 C0AA 1.786(11) 2_667 ?
Cl2 C0AA 1.754(11) . ?

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
P1 Ir1 P2 174.27(6) . . ?
C5AA Ir1 P1 88.34(17) . . ?
C5AA Ir1 P2 88.56(17) . . ?
C5AA Ir1 C2AA 80.1(2) . . ?
C5AA Ir1 C7 78.1(2) . . ?
C2AA Ir1 P1 93.57(17) . . ?
C2AA Ir1 P2 90.64(17) . . ?
C7 Ir1 P1 84.00(17) . . ?
C7 Ir1 P2 90.65(17) . . ?
C7 Ir1 C2AA 158.2(3) . . ?
C8 Ir1 P1 91.07(19) . . ?
C8 Ir1 P2 91.90(19) . . ?
C8 Ir1 C5AA 178.4(3) . . ?
C8 Ir1 C2AA 101.4(3) . . ?
C8 Ir1 C7 100.3(3) . . ?
P2P Ir1I P1P 176.76(6) . . ?
C4C Ir1I P1P 88.78(17) . . ?
C4C Ir1I P2P 89.00(17) . . ?
C4C Ir1I C1C 80.4(2) . . ?
C4C Ir1I C7C 78.1(2) . . ?
C1C Ir1I P1P 90.33(17) . . ?
C1C Ir1I P2P 91.63(17) . . ?
C7C Ir1I P1P 91.60(17) . . ?
C7C Ir1I P2P 85.62(17) . . ?
C7C Ir1I C1C 158.3(2) . . ?
C8C Ir1I P1P 91.57(19) . . ?
C8C Ir1I P2P 90.55(19) . . ?
C8C Ir1I C4C 177.4(3) . . ?
C8C Ir1I C1C 102.2(3) . . ?
C8C Ir1I C7C 99.4(3) . . ?
C01I P1 Ir1 114.2(2) . . ?
C01I P1 C01P 99.7(3) . . ?
C01P P1 Ir1 115.8(2) . . ?
C021 P1 Ir1 116.1(2) . . ?
C021 P1 C01I 106.2(3) . . ?
C021 P1 C01P 102.9(3) . . ?
C015 P1P Ir1I 114.7(2) . . ?
C015 P1P C019 104.9(3) . . ?
C015 P1P C01M 100.9(3) . . ?
C019 P1P Ir1I 116.36(19) . . ?
C019 P1P C01M 101.9(3) . . ?
C01M P1P Ir1I 116.0(2) . . ?
C01F P2P Ir1I 114.4(2) . . ?
C01F P2P C01H 105.1(3) . . ?
C01F P2P C01L 99.8(3) . . ?
C01H P2P Ir1I 117.2(2) . . ?
C01H P2P C01L 104.0(3) . . ?
C01L P2P Ir1I 114.4(2) . . ?
C022 P2 Ir1 114.3(2) . . ?
C022 P2 C02C 105.5(3) . . ?
C022 P2 C02K 100.8(3) . . ?
C02C P2 Ir1 116.7(2) . . ?
C02C P2 C02K 102.9(3) . . ?
C02K P2 Ir1 114.8(2) . . ?
O00I S007 O018 111.9(4) . . ?
O00I S007 C048 103.0(4) . . ?
O00T S007 O00I 118.2(4) . . ?
O00T S007 O018 112.4(4) . . ?
O00T S007 C048 105.7(4) . . ?
O018 S007 C048 103.8(5) . . ?
O00Q S008 C04F 103.3(4) . . ?
O00S S008 O00Q 116.1(4) . . ?
O00S S008 C04F 103.2(4) . . ?
O029 S008 O00Q 114.1(4) . . ?
O029 S008 O00S 114.6(5) . . ?
O029 S008 C04F 103.1(6) . . ?
C16C O1O C1C 115.2(5) . . ?
C16 O1 C2AA 115.3(5) . . ?
C14C O6O C15C 114.9(6) . . ?
C12C O4O C13C 115.1(6) . . ?
C12 O4 C13 115.6(6) . . ?
C21C N1N C2C 117.1(5) . . ?
C22C N1N C2C 121.8(6) . . ?
C22C N1N C21C 121.1(6) . . ?
C5C C4C Ir1I 115.9(4) . . ?
C5C C4C C3C 128.4(6) . . ?
C3C C4C Ir1I 115.7(5) . . ?
C4C C5C C6C 116.3(6) . . ?
C4C C5C C9C 133.8(6) . . ?
C6C C5C C9C 109.7(6) . . ?
C22 N1 C3AA 122.1(6) . . ?
C22 N1 C21 121.1(6) . . ?
C21 N1 C3AA 116.8(5) . . ?
C4AA C5AA Ir1 116.5(5) . . ?
C5 C5AA Ir1 115.2(5) . . ?
C5 C5AA C4AA 128.3(6) . . ?
O1O C1C Ir1I 114.6(4) . . ?
O1O C1C C2C 108.8(5) . . ?
C2C C1C Ir1I 106.8(4) . . ?
C14 O6 C15 115.8(8) . . ?
O1 C2AA Ir1 114.2(4) . . ?
O1 C2AA C3AA 109.0(5) . . ?
C3AA C2AA Ir1 106.5(4) . . ?
C3AA C4AA C5AA 114.7(6) . . ?
C5AA C5 C6 115.9(6) . . ?
C5AA C5 C9 133.6(6) . . ?
C6 C5 C9 110.4(5) . . ?
C6C C7C Ir1I 113.0(4) . . ?
N1 C3AA C2AA 115.2(6) . . ?
C4AA C3AA N1 122.5(6) . . ?
C4AA C3AA C2AA 122.2(6) . . ?
C01Y C015 P1P 123.4(5) . . ?
C02H C015 P1P 118.1(5) . . ?
C02H C015 C01Y 118.3(6) . . ?
C6 C7 Ir1 113.6(5) . . ?
C2C C3C C4C 115.1(6) . . ?
C01N C019 P1P 120.1(5) . . ?
C01N C019 C028 119.0(6) . . ?
C028 C019 P1P 120.9(5) . . ?
C02A C01A C01M 120.1(7) . . ?
C5 C6 C11 108.7(5) . . ?
C7 C6 C5 117.1(6) . . ?
C7 C6 C11 134.2(6) . . ?
O2 C8 Ir1 177.5(6) . . ?
C5 C9 C10 103.6(5) . . ?
C5C C6C C11C 109.7(6) . . ?
C7C C6C C5C 116.8(6) . . ?
C7C C6C C11C 133.5(6) . . ?
C01Q C01F P2P 124.9(5) . . ?
C01Q C01F C01V 118.7(6) . . ?
C01V C01F P2P 116.4(5) . . ?
N1N C2C C1C 115.1(5) . . ?
C3C C2C N1N 122.9(6) . . ?
C3C C2C C1C 122.0(6) . . ?
C023 C01H P2P 120.6(5) . . ?
C023 C01H C02B 119.0(6) . . ?
C02B C01H P2P 120.4(5) . . ?
C01J C01I P1 117.4(5) . . ?
C01J C01I C02G 118.9(7) . . ?
C02G C01I P1 123.7(6) . . ?
C037 C01J C01I 120.7(7) . . ?
C027 C01K C021 121.1(7) . . ?
C024 C01L P2P 119.8(5) . . ?
C026 C01L P2P 122.0(5) . . ?
C026 C01L C024 118.2(6) . . ?
C01A C01M P1P 121.8(5) . . ?
C02V C01M P1P 119.0(5) . . ?
C02V C01M C01A 119.1(6) . . ?
C019 C01N C03M 120.6(6) . . ?
C02T C01O C01P 121.0(6) . . ?
C01O C01P P1 119.0(5) . . ?
C01T C01P P1 122.6(5) . . ?
C01T C01P C01O 118.4(6) . . ?
C03F C01Q C01F 120.8(6) . . ?
C5C C9C C10C 104.0(5) . . ?
O2O C8C Ir1I 176.4(6) . . ?
C03N C01T C01P 120.4(6) . . ?
O4O C12C C10C 112.2(6) . . ?
O3O C12C O4O 123.7(6) . . ?
O3O C12C C10C 124.1(6) . . ?
C02D C01V C01F 120.7(6) . . ?
N1N C21C C20C 118.9(6) . . ?
N1N C21C C16C 120.2(6) . . ?
C16C C21C C20C 120.8(6) . . ?
C015 C01Y C03X 120.4(7) . . ?
C02K C020 C035 120.4(7) . . ?
C01K C021 P1 120.1(5) . . ?
C01K C021 C02J 118.0(6) . . ?
C02J C021 P1 121.8(5) . . ?
C02O C022 P2 125.3(6) . . ?
C02O C022 C041 119.3(7) . . ?
C041 C022 P2 115.2(6) . . ?
C01H C023 C031 120.9(7) . . ?
C03J C024 C01L 120.9(6) . . ?
C24C C20C C21C 118.6(6) . . ?
C24C C20C C19C 123.4(6) . . ?
C19C C20C C21C 118.1(7) . . ?
C03V C026 C01L 121.2(6) . . ?
C038 C027 C01K 118.9(7) . . ?
C03I C028 C019 120.6(6) . . ?
C03O C02A C01A 119.7(7) . . ?
C02P C02B C01H 120.3(7) . . ?
C02L C02C P2 119.7(5) . . ?
C02L C02C C03G 118.8(6) . . ?
C03G C02C P2 121.5(5) . . ?
C01V C02D C030 119.0(7) . . ?
N1 C22 C23 121.3(7) . . ?
O1O C16C C21C 122.4(6) . . ?
O1O C16C C17C 118.6(6) . . ?
C17C C16C C21C 118.9(6) . . ?
C042 C02G C01I 119.3(7) . . ?
C015 C02H C04D 121.6(7) . . ?
C02T C02I C03N 120.2(6) . . ?
C02U C02J C021 121.0(7) . . ?
C020 C02K P2 122.0(5) . . ?
C020 C02K C03E 120.5(7) . . ?
C03E C02K P2 117.4(6) . . ?
C03Z C02L C02C 120.8(7) . . ?
C16C C17C C18C 120.2(7) . . ?
N1 C21 C16 120.7(6) . . ?
N1 C21 C20 118.5(6) . . ?
C16 C21 C20 120.7(7) . . ?
C022 C02O C047 120.4(8) . . ?
C02B C02P C03C 120.3(7) . . ?
O5 C14 O6 123.5(8) . . ?
O5 C14 C10 125.2(7) . . ?
O6 C14 C10 111.2(7) . . ?
O1 C16 C21 122.0(6) . . ?
O1 C16 C17 118.7(6) . . ?
C17 C16 C21 119.3(7) . . ?
C03V C02S C03J 119.9(6) . . ?
C02I C02T C01O 120.0(6) . . ?
C038 C02U C02J 119.9(7) . . ?
C01M C02V C03Y 119.8(7) . . ?
C24 C20 C21 118.3(7) . . ?
C24 C20 C19 123.6(7) . . ?
C19 C20 C21 118.1(7) . . ?
N1N C22C C23C 121.0(7) . . ?
O6O C14C C10C 111.8(6) . . ?
O5O C14C O6O 122.8(6) . . ?
O5O C14C C10C 125.2(6) . . ?
C03F C030 C02D 120.6(7) . . ?
C023 C031 C03C 120.7(7) . . ?
C6 C11 C10 103.9(5) . . ?
C9C C10C C11C 104.3(5) . . ?
C12C C10C C9C 115.2(5) . . ?
C12C C10C C11C 108.7(5) . . ?
C14C C10C C9C 108.0(5) . . ?
C14C C10C C12C 105.2(5) . . ?
C14C C10C C11C 115.8(5) . . ?
C16 C17 C18 120.7(8) . . ?
C046 C035 C020 119.7(9) . . ?
C6C C11C C10C 103.1(5) . . ?
C01J C037 C043 119.7(7) . . ?
C02U C038 C027 121.1(7) . . ?
C9 C10 C11 103.6(6) . . ?
C14 C10 C9 109.9(6) . . ?
C14 C10 C11 110.9(6) . . ?
C12 C10 C9 108.5(6) . . ?
C12 C10 C14 107.7(6) . . ?
C12 C10 C11 116.2(6) . . ?
C24 C23 C22 119.7(7) . . ?
C031 C03C C02P 118.8(7) . . ?
C03X C03D C04D 120.2(7) . . ?
C02K C03E C1AA 118.2(9) . . ?
C030 C03F C01Q 120.2(6) . . ?
C03H C03G C02C 120.1(6) . . ?
C049 C03H C03G 120.6(7) . . ?
C028 C03I C04A 119.7(7) . . ?
C024 C03J C02S 119.9(7) . . ?
C04A C03M C01N 119.6(6) . . ?
C02I C03N C01T 119.9(7) . . ?
C03Y C03O C02A 120.7(7) . . ?
C24C C23C C22C 120.1(7) . . ?
C23C C24C C20C 120.1(6) . . ?
C18C C19C C20C 120.3(7) . . ?
C23 C24 C20 121.0(7) . . ?
C046 C1AA C03E 120.6(8) . . ?
C02S C03V C026 119.9(6) . . ?
C03D C03X C01Y 120.4(7) . . ?
C03O C03Y C02V 120.6(7) . . ?
C049 C03Z C02L 119.4(7) . . ?
O4 C12 C10 112.5(6) . . ?
O3 C12 O4 123.2(7) . . ?
O3 C12 C10 124.1(7) . . ?
C04C C041 C022 120.3(9) . . ?
C043 C042 C02G 120.5(7) . . ?
C042 C043 C037 120.9(7) . . ?
C18 C19 C20 120.0(7) . . ?
C19C C18C C17C 121.6(7) . . ?
C1AA C046 C035 120.6(8) . . ?
C02O C047 C04E 119.3(9) . . ?
F014 C048 S007 113.0(6) . . ?
F014 C048 F02Z 103.9(8) . . ?
F01W C048 S007 114.8(7) . . ?
F01W C048 F014 108.1(7) . . ?
F01W C048 F02Z 106.4(8) . . ?
F02Z C048 S007 110.0(6) . . ?
C03H C049 C03Z 120.2(7) . . ?
C03M C04A C03I 120.4(7) . . ?
C19 C18 C17 121.2(7) . . ?
C041 C04C C04E 120.1(8) . . ?
C03D C04D C02H 119.1(7) . . ?
C04C C04E C047 120.6(8) . . ?
F00N C04F S008 113.5(6) . . ?
F00N C04F F03U 104.7(7) . . ?
F01Z C04F S008 114.8(6) . . ?
F01Z C04F F00N 106.4(8) . . ?
F01Z C04F F03U 105.3(9) . . ?
F03U C04F S008 111.4(7) . . ?
Cl2 C0AA Cl1 110.0(6) . 2_667 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.500 0.500 239.3 74.2 ?
2 0.183 0.471 0.075 10.2 0.0 ?
3 0.535 0.188 0.624 34.5 0.0 ?
4 0.465 0.812 0.376 34.5 0.0 ?
5 0.817 0.529 0.925 10.2 0.0 ?

