# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

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

data_20180622ZYX_MEPSS_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1867798'
loop_
_audit_author_name
_audit_author_address
'Ning Su'
;Nanjing university
China
;
_audit_update_record             
;
2018-12-18 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H30 F6 Ir N4 P S2'
_chemical_formula_weight         1016.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.691(4)
_cell_length_b                   12.924(6)
_cell_length_c                   18.497(9)
_cell_angle_alpha                94.765(8)
_cell_angle_beta                 102.429(8)
_cell_angle_gamma                92.407(7)
_cell_volume                     2017.9(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5471
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.40

_exptl_crystal_description       BLOCK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.517
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.570
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11195
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7068
_reflns_number_gt                6221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7068
_refine_ls_number_parameters     552
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0983(9) 0.3528(7) 0.9469(5) 0.110(3) Uani 1 1 d . . . . .
H1A H 0.147557 0.323300 0.992802 0.165 Uiso 1 1 calc R U . . .
H1B H 0.015129 0.303419 0.917384 0.165 Uiso 1 1 calc R U . . .
H1C H 0.052307 0.418076 0.959244 0.165 Uiso 1 1 calc R U . . .
C2 C 0.2222(8) 0.3736(5) 0.9023(4) 0.0738(18) Uani 1 1 d . . . . .
C3 C 0.3763(8) 0.4002(5) 0.9358(3) 0.0701(16) Uani 1 1 d . . . . .
H3 H 0.406938 0.406461 0.988521 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4884(6) 0.4183(4) 0.8952(3) 0.0564(13) Uani 1 1 d . . . . .
H4 H 0.594964 0.435365 0.920196 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4482(6) 0.4118(4) 0.8191(3) 0.0487(12) Uani 1 1 d . . . . .
C6 C 0.2924(8) 0.3868(6) 0.7843(4) 0.089(2) Uani 1 1 d . . . . .
H6 H 0.261154 0.381885 0.731549 0.106 Uiso 1 1 calc R U . . .
C7 C 0.1815(8) 0.3688(7) 0.8264(5) 0.104(3) Uani 1 1 d . . . . .
H7 H 0.074341 0.352750 0.801892 0.124 Uiso 1 1 calc R U . . .
C8 C 0.7903(9) 0.0041(4) 0.6572(4) 0.083(2) Uani 1 1 d . . . . .
H8A H 0.777860 -0.048778 0.690921 0.125 Uiso 1 1 calc R U . . .
H8B H 0.900131 0.009047 0.651915 0.125 Uiso 1 1 calc R U . . .
H8C H 0.720476 -0.015547 0.608422 0.125 Uiso 1 1 calc R U . . .
C9 C 0.7477(7) 0.1087(4) 0.6888(3) 0.0578(14) Uani 1 1 d . . . . .
C10 C 0.6315(9) 0.1164(5) 0.7282(4) 0.094(2) Uani 1 1 d . . . . .
H10 H 0.579794 0.054493 0.737979 0.113 Uiso 1 1 calc R U . . .
C11 C 0.5870(9) 0.2120(5) 0.7545(4) 0.084(2) Uani 1 1 d . . . . .
H11 H 0.505142 0.214271 0.781232 0.101 Uiso 1 1 calc R U . . .
C12 C 0.6606(6) 0.3038(3) 0.7421(3) 0.0454(11) Uani 1 1 d . . . . .
C13 C 0.7803(7) 0.2958(4) 0.7037(3) 0.0636(16) Uani 1 1 d . . . . .
H13 H 0.834302 0.357019 0.694422 0.076 Uiso 1 1 calc R U . . .
C14 C 0.8225(8) 0.1987(4) 0.6785(4) 0.0734(18) Uani 1 1 d . . . . .
H14 H 0.906584 0.195440 0.653117 0.088 Uiso 1 1 calc R U . . .
C15 C 1.1363(7) 0.9770(4) 0.8357(3) 0.0628(16) Uani 1 1 d . . . . .
C16 C 0.9860(6) 0.9231(4) 0.8442(3) 0.0452(11) Uani 1 1 d . . . . .
C17 C 0.9106(7) 0.9654(4) 0.8978(3) 0.0590(15) Uani 1 1 d . . . . .
H17 H 0.953421 1.027542 0.927688 0.071 Uiso 1 1 calc R U . . .
C18 C 0.7736(6) 0.9166(4) 0.9071(3) 0.0527(13) Uani 1 1 d . . . . .
H18 H 0.722931 0.944892 0.944278 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7072(5) 0.8253(3) 0.8624(2) 0.0402(11) Uani 1 1 d . . . . .
C20 C 0.7775(5) 0.7858(3) 0.8040(2) 0.0356(10) Uani 1 1 d . . . . .
C21 C 0.9194(5) 0.8357(3) 0.7976(2) 0.0396(10) Uani 1 1 d . . . . .
H21 H 0.971283 0.808965 0.760414 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5584(5) 0.7690(3) 0.8656(3) 0.0387(10) Uani 1 1 d . . . . .
C23 C 0.4675(5) 0.7801(3) 0.9215(3) 0.0411(11) Uani 1 1 d . . . . .
C24 C 0.5223(7) 0.8341(4) 0.9933(3) 0.0544(14) Uani 1 1 d . . . . .
H24 H 0.625721 0.866731 1.006589 0.065 Uiso 1 1 calc R U . . .
C25 C 0.4266(7) 0.8394(4) 1.0435(3) 0.0684(16) Uani 1 1 d . . . . .
H25 H 0.464247 0.876042 1.091196 0.082 Uiso 1 1 calc R U . . .
C26 C 0.2739(7) 0.7913(5) 1.0250(3) 0.0681(17) Uani 1 1 d . . . . .
H26 H 0.207899 0.797471 1.059794 0.082 Uiso 1 1 calc R U . . .
C27 C 0.2193(7) 0.7361(5) 0.9583(3) 0.0630(15) Uani 1 1 d . . . . .
H27 H 0.116307 0.702850 0.946946 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3151(6) 0.7278(4) 0.9054(3) 0.0483(12) Uani 1 1 d . . . . .
C29 C 0.3544(5) 0.6543(4) 0.7954(3) 0.0461(12) Uani 1 1 d . . . . .
H29 H 0.317526 0.608641 0.751482 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2300(10) 0.9215(7) 0.5866(4) 0.086(2) Uani 1 1 d . . . . .
C31 C 0.3692(6) 0.8563(4) 0.5886(3) 0.0565(14) Uani 1 1 d . . . . .
C32 C 0.4292(5) 0.8072(4) 0.6516(3) 0.0464(12) Uani 1 1 d . . . . .
H32 H 0.381423 0.815082 0.693217 0.056 Uiso 1 1 calc R U . . .
C33 C 0.5612(5) 0.7451(3) 0.6547(2) 0.0368(10) Uani 1 1 d . . . . .
C34 C 0.6307(5) 0.7354(3) 0.5924(2) 0.0395(10) Uani 1 1 d . . . . .
C35 C 0.5665(7) 0.7900(4) 0.5309(3) 0.0622(15) Uani 1 1 d . . . . .
H35 H 0.614896 0.786312 0.489400 0.075 Uiso 1 1 calc DR U . . .
C36 C 0.4389(7) 0.8472(5) 0.5285(3) 0.0730(18) Uani 1 1 d . . . . .
H36 H 0.397541 0.880997 0.485393 0.088 Uiso 1 1 calc R U . . .
C37 C 0.7755(5) 0.6778(3) 0.6029(2) 0.0363(10) Uani 1 1 d . . . . .
C38 C 0.8781(5) 0.6592(4) 0.5528(3) 0.0424(11) Uani 1 1 d . . . . .
C39 C 0.8467(6) 0.6668(4) 0.4750(3) 0.0606(14) Uani 1 1 d . . . . .
H39 H 0.744003 0.683116 0.450633 0.073 Uiso 1 1 calc DR U . . .
C40 C 0.9565(8) 0.6518(5) 0.4342(3) 0.0716(17) Uani 1 1 d . . . . .
H40 H 0.930223 0.659103 0.382345 0.086 Uiso 1 1 calc R U . . .
C41 C 1.1079(7) 0.6256(5) 0.4669(3) 0.0675(16) Uani 1 1 d . . . . .
H41 H 1.185706 0.619511 0.438034 0.081 Uiso 1 1 calc R U . . .
C42 C 1.1447(6) 0.6088(4) 0.5402(3) 0.0574(14) Uani 1 1 d . . . . .
H42 H 1.246788 0.588530 0.562117 0.069 Uiso 1 1 calc R U . . .
C43 C 1.0294(5) 0.6219(4) 0.5837(3) 0.0448(12) Uani 1 1 d . . . . .
C44 C 0.9608(5) 0.6067(4) 0.6937(3) 0.0455(12) Uani 1 1 d . . . . .
H44 H 0.985337 0.585212 0.742546 0.055 Uiso 1 1 calc R U . . .
F1 F 1.1192(5) 1.0672(4) 0.8121(4) 0.146(2) Uani 1 1 d . U . . .
F2 F 1.2126(5) 0.9227(3) 0.7921(2) 0.1042(15) Uani 1 1 d . U . . .
F3 F 1.2433(4) 0.9900(4) 0.9004(2) 0.1072(15) Uani 1 1 d . U . . .
F4 F 0.2579(13) 1.0114(8) 0.6191(10) 0.125(4) Uani 0.6 1 d . U P A 1
F6 F 0.1236(9) 0.9027(8) 0.5206(5) 0.124(3) Uani 0.7 1 d . U P A 1
F5 F 0.1222(7) 0.8803(5) 0.6210(4) 0.116(2) Uani 0.8 1 d . U P A 1
Ir1 Ir 0.65805(2) 0.66315(2) 0.73874(2) 0.03292(7) Uani 1 1 d . . . . .
N1 N 0.2575(5) 0.6681(3) 0.8396(2) 0.0497(10) Uani 1 1 d . . . . .
N2 N 0.5041(4) 0.6989(3) 0.8059(2) 0.0371(8) Uani 1 1 d . . . . .
N3 N 0.8155(4) 0.6454(3) 0.67105(19) 0.0352(8) Uani 1 1 d . . . . .
N4 N 1.0675(5) 0.5968(3) 0.6550(2) 0.0533(11) Uani 1 1 d . . . . .
P1 P 0.59752(15) 0.43240(9) 0.76555(7) 0.0421(3) Uani 1 1 d . . . . .
S1 S 0.77558(14) 0.53060(9) 0.82546(7) 0.0446(3) Uani 1 1 d . . . . .
S2 S 0.51072(14) 0.49843(9) 0.67101(7) 0.0442(3) Uani 1 1 d . . . . .
F5' F 0.275(3) 1.0222(15) 0.5673(15) 0.097(6) Uani 0.3 1 d . U P A 2
F6' F 0.188(3) 0.972(2) 0.5290(12) 0.103(6) Uani 0.3 1 d . U P A 2
F4' F 0.234(3) 0.975(2) 0.6538(11) 0.118(8) Uani 0.3 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.520(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.366(9) . ?
C2 C7 1.366(9) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(8) . ?
C5 P1 1.818(5) . ?
C6 C7 1.388(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.520(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.356(8) . ?
C9 C10 1.369(8) . ?
C10 C11 1.391(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(7) . ?
C12 P1 1.819(5) . ?
C13 C14 1.393(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 F1 1.282(7) . ?
C15 F2 1.326(6) . ?
C15 F3 1.341(7) . ?
C15 C16 1.499(7) . ?
C16 C21 1.387(6) . ?
C16 C17 1.389(7) . ?
C17 C18 1.374(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.421(6) . ?
C19 C22 1.471(6) . ?
C20 C21 1.399(6) . ?
C20 Ir1 2.013(4) . ?
C21 H21 0.9500 . ?
C22 N2 1.355(5) . ?
C22 C23 1.432(6) . ?
C23 C28 1.422(7) . ?
C23 C24 1.422(7) . ?
C24 C25 1.373(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.352(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.415(7) . ?
C27 H27 0.9500 . ?
C28 N1 1.369(6) . ?
C29 N1 1.303(6) . ?
C29 N2 1.368(6) . ?
C29 H29 0.9500 . ?
C30 F4 1.252(13) . ?
C30 F6' 1.288(18) . ?
C30 F5 1.355(10) . ?
C30 F6 1.360(11) . ?
C30 F4' 1.36(2) . ?
C30 F5' 1.44(2) . ?
C30 C31 1.499(8) . ?
C31 C36 1.376(7) . ?
C31 C32 1.386(7) . ?
C32 C33 1.421(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(6) . ?
C33 Ir1 2.007(5) . ?
C34 C35 1.413(7) . ?
C34 C37 1.474(6) . ?
C35 C36 1.353(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N3 1.340(6) . ?
C37 C38 1.431(6) . ?
C38 C39 1.419(7) . ?
C38 C43 1.436(7) . ?
C39 C40 1.350(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.363(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.420(7) . ?
C42 H42 0.9500 . ?
C43 N4 1.359(6) . ?
C44 N4 1.292(6) . ?
C44 N3 1.371(6) . ?
C44 H44 0.9500 . ?
Ir1 N3 2.051(3) . ?
Ir1 N2 2.054(3) . ?
Ir1 S2 2.5255(14) . ?
Ir1 S1 2.5395(15) . ?
P1 S2 2.0222(19) . ?
P1 S1 2.0239(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 117.5(6) . . ?
C3 C2 C1 121.9(7) . . ?
C7 C2 C1 120.6(7) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.3(5) . . ?
C4 C5 P1 120.7(4) . . ?
C6 C5 P1 121.0(4) . . ?
C5 C6 C7 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 121.8(7) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.1(5) . . ?
C14 C9 C8 121.3(6) . . ?
C10 C9 C8 121.6(5) . . ?
C9 C10 C11 122.0(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 117.1(5) . . ?
C11 C12 P1 124.0(4) . . ?
C13 C12 P1 118.7(4) . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 122.3(6) . . ?
C9 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
F1 C15 F2 107.5(5) . . ?
F1 C15 F3 106.7(5) . . ?
F2 C15 F3 102.1(5) . . ?
F1 C15 C16 114.1(5) . . ?
F2 C15 C16 114.1(4) . . ?
F3 C15 C16 111.5(5) . . ?
C21 C16 C17 120.5(4) . . ?
C21 C16 C15 121.0(4) . . ?
C17 C16 C15 118.5(4) . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 C22 125.6(4) . . ?
C20 C19 C22 114.4(4) . . ?
C21 C20 C19 117.5(4) . . ?
C21 C20 Ir1 127.2(3) . . ?
C19 C20 Ir1 115.3(3) . . ?
C16 C21 C20 121.6(4) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
N2 C22 C23 118.2(4) . . ?
N2 C22 C19 112.9(4) . . ?
C23 C22 C19 128.8(4) . . ?
C28 C23 C24 117.8(4) . . ?
C28 C23 C22 117.3(4) . . ?
C24 C23 C22 124.8(4) . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
N1 C28 C27 118.4(5) . . ?
N1 C28 C23 121.7(4) . . ?
C27 C28 C23 119.9(5) . . ?
N1 C29 N2 126.5(4) . . ?
N1 C29 H29 116.8 . . ?
N2 C29 H29 116.8 . . ?
F4 C30 F5 102.3(9) . . ?
F4 C30 F6 121.1(10) . . ?
F5 C30 F6 89.1(8) . . ?
F6' C30 F4' 116.2(15) . . ?
F6' C30 F5' 46.0(12) . . ?
F4' C30 F5' 83.0(15) . . ?
F4 C30 C31 116.4(9) . . ?
F6' C30 C31 117.0(10) . . ?
F5 C30 C31 112.5(7) . . ?
F6 C30 C31 111.2(7) . . ?
F4' C30 C31 112.1(11) . . ?
F5' C30 C31 107.0(10) . . ?
C36 C31 C32 120.3(5) . . ?
C36 C31 C30 119.8(5) . . ?
C32 C31 C30 119.9(5) . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 118.4(4) . . ?
C34 C33 Ir1 115.0(3) . . ?
C32 C33 Ir1 126.5(3) . . ?
C35 C34 C33 117.8(4) . . ?
C35 C34 C37 127.0(4) . . ?
C33 C34 C37 114.8(4) . . ?
C36 C35 C34 122.8(5) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C31 C36 C35 119.8(5) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
N3 C37 C38 118.6(4) . . ?
N3 C37 C34 112.5(4) . . ?
C38 C37 C34 128.8(4) . . ?
C39 C38 C37 128.4(4) . . ?
C39 C38 C43 115.0(4) . . ?
C37 C38 C43 116.5(4) . . ?
C40 C39 C38 122.7(5) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C39 C40 C41 120.9(6) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.5(5) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
N4 C43 C42 117.4(5) . . ?
N4 C43 C38 121.6(4) . . ?
C42 C43 C38 121.0(5) . . ?
N4 C44 N3 126.2(5) . . ?
N4 C44 H44 116.9 . . ?
N3 C44 H44 116.9 . . ?
C33 Ir1 C20 95.62(18) . . ?
C33 Ir1 N3 78.89(16) . . ?
C20 Ir1 N3 95.90(15) . . ?
C33 Ir1 N2 97.12(16) . . ?
C20 Ir1 N2 79.23(15) . . ?
N3 Ir1 N2 173.45(13) . . ?
C33 Ir1 S2 90.77(12) . . ?
C20 Ir1 S2 173.10(13) . . ?
N3 Ir1 S2 87.87(10) . . ?
N2 Ir1 S2 97.44(10) . . ?
C33 Ir1 S1 168.90(12) . . ?
C20 Ir1 S1 94.22(13) . . ?
N3 Ir1 S1 95.01(11) . . ?
N2 Ir1 S1 89.75(11) . . ?
S2 Ir1 S1 79.65(5) . . ?
C29 N1 C28 116.6(4) . . ?
C22 N2 C29 118.8(4) . . ?
C22 N2 Ir1 116.8(3) . . ?
C29 N2 Ir1 124.3(3) . . ?
C37 N3 C44 119.3(4) . . ?
C37 N3 Ir1 117.7(3) . . ?
C44 N3 Ir1 123.0(3) . . ?
C44 N4 C43 117.1(4) . . ?
C5 P1 C12 105.7(2) . . ?
C5 P1 S2 112.03(18) . . ?
C12 P1 S2 109.36(17) . . ?
C5 P1 S1 110.05(18) . . ?
C12 P1 S1 113.20(18) . . ?
S2 P1 S1 106.60(8) . . ?
P1 S1 Ir1 84.96(6) . . ?
P1 S2 Ir1 85.37(6) . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_ZYX_SN_NIPSS_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1867804'
loop_
_audit_author_name
_audit_author_address
'Ning Su'
;Nanjing university
China
;
_audit_update_record             
;
2018-09-14 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H62 F12 Ir2 N8 O P2 S4'
_chemical_formula_weight         2194.15

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.7841(9)
_cell_length_b                   20.5732(8)
_cell_length_c                   8.1565(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4158.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7642
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.75

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             2164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    3.421
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.594
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28080
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.573
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             7035
_reflns_number_gt                6342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     0.913
_reflns_Friedel_fraction_full    0.913

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+7.2725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.131(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7035
_refine_ls_number_parameters     578
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4292(4) 0.2943(4) 0.9313(12) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.3984(4) 0.2891(4) 0.7769(12) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.3995(4) 0.2320(4) 0.6860(12) 0.025(2) Uani 1 1 d . . . . .
H3 H 0.418684 0.195228 0.725525 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3733(4) 0.2288(4) 0.5425(12) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.376086 0.190125 0.479651 0.032 Uiso 1 1 calc DR U . . .
C5 C 0.3417(3) 0.2808(3) 0.4802(19) 0.0185(15) Uani 1 1 d . . . . .
C6 C 0.3403(3) 0.3403(4) 0.5724(11) 0.0176(19) Uani 1 1 d . . . . .
C7 C 0.3697(3) 0.3431(4) 0.7177(11) 0.0195(19) Uani 1 1 d . . . . .
H7 H 0.370401 0.382566 0.778275 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3134(3) 0.2826(4) 0.3247(11) 0.0182(18) Uani 1 1 d . . . . .
C9 C 0.3065(4) 0.2328(4) 0.2018(12) 0.020(2) Uani 1 1 d . . . . .
C10 C 0.3144(4) 0.1653(4) 0.2215(12) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.323351 0.149150 0.327094 0.030 Uiso 1 1 calc DR U . . .
C11 C 0.3096(4) 0.1232(4) 0.0975(14) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.316690 0.078396 0.115209 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2945(4) 0.1448(5) -0.0575(14) 0.031(3) Uani 1 1 d . . . . .
H12 H 0.292069 0.114642 -0.145437 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2830(4) 0.2084(5) -0.0844(13) 0.025(2) Uani 1 1 d . . . . .
H13 H 0.272014 0.222772 -0.189925 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2878(3) 0.2533(5) 0.0474(12) 0.023(2) Uani 1 1 d . . . . .
C15 C 0.2760(4) 0.3572(4) 0.1379(11) 0.0177(19) Uani 1 1 d . . . . .
H15 H 0.264701 0.400646 0.118751 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4460(6) 0.5067(6) 0.0548(18) 0.063(4) Uani 1 1 d . . . . .
C17 C 0.4118(4) 0.5143(5) 0.2058(13) 0.031(2) Uani 1 1 d . . . . .
C18 C 0.4183(4) 0.5695(5) 0.3014(14) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.443035 0.602468 0.269286 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3883(4) 0.5764(4) 0.4451(12) 0.027(3) Uani 1 1 d . . . . .
H19 H 0.393168 0.613499 0.512779 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3512(3) 0.5285(3) 0.4889(17) 0.0194(17) Uani 1 1 d . . . . .
C21 C 0.3457(3) 0.4698(4) 0.3932(11) 0.0177(19) Uani 1 1 d . . . . .
C22 C 0.3769(4) 0.4650(4) 0.2539(12) 0.024(2) Uani 1 1 d . . . . .
H22 H 0.374480 0.426794 0.188857 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3199(3) 0.5285(4) 0.6428(11) 0.0178(19) Uani 1 1 d . . . . .
C24 C 0.3140(4) 0.5788(4) 0.7620(12) 0.021(2) Uani 1 1 d . . . . .
C25 C 0.3248(4) 0.6458(4) 0.7351(13) 0.024(2) Uani 1 1 d . . . . .
H25 H 0.335899 0.660625 0.630024 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3192(4) 0.6882(4) 0.8602(15) 0.032(3) Uani 1 1 d . . . . .
H26 H 0.325384 0.733066 0.840482 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3044(4) 0.6679(5) 1.0202(13) 0.033(3) Uani 1 1 d . . . . .
H27 H 0.303029 0.698444 1.107327 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2923(4) 0.6044(5) 1.0481(15) 0.032(3) Uani 1 1 d . . . . .
H28 H 0.282763 0.590372 1.155230 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2939(3) 0.5590(4) 0.9166(12) 0.023(2) Uani 1 1 d . . . . .
C30 C 0.2763(4) 0.4585(4) 0.8254(11) 0.021(2) Uani 1 1 d . . . . .
H30 H 0.261843 0.416411 0.844027 0.026 Uiso 1 1 calc R U . . .
C31 C 0.1389(4) 0.3632(4) 0.1611(11) 0.022(2) Uani 1 1 d . . . . .
H31 H 0.164067 0.394846 0.123916 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1177(4) 0.3189(4) 0.0483(13) 0.027(2) Uani 1 1 d . . . . .
H32 H 0.128729 0.320181 -0.063198 0.033 Uiso 1 1 calc R U . . .
C33 C 0.0813(4) 0.2740(4) 0.0986(13) 0.029(2) Uani 1 1 d . . . . .
H33 H 0.066683 0.244371 0.021147 0.035 Uiso 1 1 calc R U . . .
C34 C 0.0645(4) 0.2704(4) 0.2653(13) 0.024(2) Uani 1 1 d . . . . .
C35 C 0.0285(4) 0.2211(5) 0.3205(14) 0.032(2) Uani 1 1 d . . . . .
H35 H 0.013974 0.190790 0.244456 0.038 Uiso 1 1 calc R U . . .
C36 C 0.0148(3) 0.2171(4) 0.483(2) 0.038(2) Uani 1 1 d . . . . .
H36 H -0.009469 0.184286 0.518643 0.045 Uiso 1 1 calc R U . . .
C37 C 0.0362(4) 0.2614(5) 0.5973(16) 0.036(3) Uani 1 1 d . . . . .
H37 H 0.027167 0.257667 0.710093 0.043 Uiso 1 1 calc R U . . .
C38 C 0.0703(5) 0.3100(6) 0.5463(16) 0.033(3) Uani 1 1 d . . . . .
H38 H 0.083239 0.340544 0.624087 0.040 Uiso 1 1 calc R U . . .
C39 C 0.0863(4) 0.3155(5) 0.3828(14) 0.019(2) Uani 1 1 d . . . . .
C40 C 0.1246(3) 0.3626(4) 0.3245(12) 0.022(2) Uani 1 1 d . . . . .
C41 C 0.0714(4) 0.5100(5) 0.3656(14) 0.026(2) Uani 1 1 d . . . . .
H41 H 0.088167 0.480641 0.291509 0.031 Uiso 1 1 calc R U . . .
C42 C 0.0351(5) 0.5549(6) 0.3052(16) 0.038(3) Uani 1 1 d . . . . .
H42 H 0.027920 0.557357 0.190981 0.046 Uiso 1 1 calc R U . . .
C43 C 0.0090(6) 0.5967(5) 0.415(2) 0.036(4) Uani 1 1 d . . . . .
H43 H -0.016965 0.626682 0.374613 0.043 Uiso 1 1 calc R U . . .
C44 C 0.0198(6) 0.5955(5) 0.578(2) 0.034(4) Uani 1 1 d . . . . .
H44 H 0.001958 0.624861 0.649384 0.040 Uiso 1 1 calc R U . . .
C45 C 0.0576(4) 0.5506(5) 0.6416(15) 0.029(3) Uani 1 1 d . . . . .
C46 C 0.0709(4) 0.5490(5) 0.8112(15) 0.040(3) Uani 1 1 d . . . . .
H46 H 0.053868 0.578456 0.884435 0.048 Uiso 1 1 calc R U . . .
C47 C 0.1077(4) 0.5056(5) 0.8698(13) 0.033(2) Uani 1 1 d . . . . .
H47 H 0.116947 0.505773 0.982837 0.040 Uiso 1 1 calc R U . . .
C48 C 0.1319(4) 0.4608(4) 0.7629(13) 0.027(2) Uani 1 1 d . . . . .
H48 H 0.156329 0.429670 0.806355 0.033 Uiso 1 1 calc R U . . .
C49 C 0.1216(3) 0.4605(4) 0.6001(12) 0.0202(19) Uani 1 1 d . . . . .
C50 C 0.0841(4) 0.5064(5) 0.5297(13) 0.026(3) Uani 1 1 d . . . . .
F1 F 0.4396(2) 0.2372(3) 1.0007(10) 0.0472(16) Uani 1 1 d . U . . .
F2 F 0.4774(2) 0.3231(3) 0.9108(8) 0.0444(16) Uani 1 1 d . U . . .
F3 F 0.4036(2) 0.3292(3) 1.0469(7) 0.0332(13) Uani 1 1 d . U . . .
F4 F 0.4840(5) 0.4606(6) 0.0785(16) 0.088(3) Uani 0.8 1 d . U P A 1
F5 F 0.4204(3) 0.4771(4) -0.0664(11) 0.076(2) Uani 1 1 d . U . . .
F6 F 0.4743(5) 0.5527(6) 0.0149(19) 0.078(4) Uani 0.6 1 d . U P A 1
Ir1 Ir 0.29063(2) 0.40720(2) 0.47970(8) 0.01454(11) Uani 1 1 d . . . . .
N1 N 0.2933(3) 0.3427(3) 0.2926(10) 0.0158(16) Uani 1 1 d . . . . .
N2 N 0.2734(3) 0.3174(3) 0.0138(10) 0.022(2) Uani 1 1 d . . . . .
N3 N 0.2948(3) 0.4709(3) 0.6708(9) 0.0166(16) Uani 1 1 d . . . . .
N4 N 0.2762(3) 0.4974(3) 0.9482(12) 0.026(2) Uani 1 1 d . . . . .
O1W O 0.208800 0.277200 -0.020000 0.050 Uani 0.5 1 d . . P . .
H1WD H 0.238930 0.295950 -0.004500 0.060 Uiso 0.5 1 d R U P . .
H1WC H 0.198960 0.258390 0.067830 0.075 Uiso 0.5 1 d R U P . .
F6' F 0.445300 0.570500 -0.021000 0.050 Uani 0.4 1 d . U P A 2
F4' F 0.492200 0.539300 0.065500 0.050 Uani 0.2 1 d . U P A 2
P1 P 0.16459(8) 0.41082(8) 0.4688(6) 0.0175(4) Uani 1 1 d . . . . .
S1 S 0.21014(8) 0.34772(10) 0.5973(3) 0.0184(5) Uani 1 1 d . . . . .
S2 S 0.21512(8) 0.47219(10) 0.3523(3) 0.0181(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F1 1.330(10) . ?
C1 F3 1.343(11) . ?
C1 F2 1.345(11) . ?
C1 C2 1.476(13) . ?
C2 C3 1.391(13) . ?
C2 C7 1.404(12) . ?
C3 C4 1.339(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.438(13) . ?
C5 C8 1.450(16) . ?
C6 C7 1.393(13) . ?
C6 Ir1 1.995(8) . ?
C7 H7 0.9500 . ?
C8 N1 1.359(11) . ?
C8 C9 1.443(12) . ?
C9 C14 1.408(14) . ?
C9 C10 1.410(12) . ?
C10 C11 1.337(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.357(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(13) . ?
C13 H13 0.9500 . ?
C14 N2 1.393(12) . ?
C15 N2 1.302(12) . ?
C15 N1 1.366(12) . ?
C15 H15 0.9500 . ?
C16 F6 1.222(16) . ?
C16 F5 1.323(15) . ?
C16 F4' 1.331(13) . ?
C16 F4 1.353(18) . ?
C16 F6' 1.451(13) . ?
C16 C17 1.502(16) . ?
C17 C22 1.390(13) . ?
C17 C18 1.389(14) . ?
C18 C19 1.395(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.444(12) . ?
C20 C23 1.475(15) . ?
C21 C22 1.378(13) . ?
C21 Ir1 2.006(8) . ?
C22 H22 0.9500 . ?
C23 N3 1.357(11) . ?
C23 C24 1.427(13) . ?
C24 C29 1.415(14) . ?
C24 C25 1.422(12) . ?
C25 C26 1.349(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.418(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.359(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.423(14) . ?
C28 H28 0.9500 . ?
C29 N4 1.364(12) . ?
C30 N4 1.282(13) . ?
C30 N3 1.366(12) . ?
C30 H30 0.9500 . ?
C31 C40 1.379(13) . ?
C31 C32 1.399(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.353(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.424(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.424(14) . ?
C34 C39 1.439(14) . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.409(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.438(13) . ?
C40 P1 1.831(10) . ?
C41 C50 1.377(16) . ?
C41 C42 1.380(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.354(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.414(17) . ?
C44 H44 0.9500 . ?
C45 C46 1.422(16) . ?
C45 C50 1.446(15) . ?
C46 C47 1.362(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.404(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.352(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.444(14) . ?
C49 P1 1.824(9) . ?
Ir1 N1 2.023(7) . ?
Ir1 N3 2.039(7) . ?
Ir1 S2 2.524(2) . ?
Ir1 S1 2.529(2) . ?
N2 H1WD 0.9732 . ?
O1W H1WD 0.8499 . ?
O1W H1WC 0.8500 . ?
F6' F4' 1.5036 . ?
P1 S1 2.014(4) . ?
P1 S2 2.016(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 C1 F3 105.4(8) . . ?
F1 C1 F2 105.6(7) . . ?
F3 C1 F2 105.7(7) . . ?
F1 C1 C2 113.6(8) . . ?
F3 C1 C2 113.2(7) . . ?
F2 C1 C2 112.7(8) . . ?
C3 C2 C7 119.7(9) . . ?
C3 C2 C1 120.4(8) . . ?
C7 C2 C1 119.9(8) . . ?
C4 C3 C2 119.8(8) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 123.0(9) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 117.9(11) . . ?
C4 C5 C8 126.9(9) . . ?
C6 C5 C8 115.0(7) . . ?
C7 C6 C5 117.9(8) . . ?
C7 C6 Ir1 128.1(6) . . ?
C5 C6 Ir1 113.9(7) . . ?
C6 C7 C2 121.6(8) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
N1 C8 C9 118.0(8) . . ?
N1 C8 C5 111.7(7) . . ?
C9 C8 C5 130.2(8) . . ?
C14 C9 C10 116.3(8) . . ?
C14 C9 C8 116.5(8) . . ?
C10 C9 C8 127.1(9) . . ?
C11 C10 C9 122.6(10) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 120.3(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.7(9) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.1(9) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N2 C14 C9 123.0(8) . . ?
N2 C14 C13 116.4(9) . . ?
C9 C14 C13 120.6(8) . . ?
N2 C14 H1WD 38.1 . . ?
C9 C14 H1WD 132.1 . . ?
C13 C14 H1WD 95.5 . . ?
N2 C15 N1 126.6(8) . . ?
N2 C15 H15 116.7 . . ?
N1 C15 H15 116.7 . . ?
F6 C16 F5 115.6(14) . . ?
F5 C16 F4' 133.9(11) . . ?
F6 C16 F4 100.4(14) . . ?
F5 C16 F4 96.7(10) . . ?
F5 C16 F6' 95.3(11) . . ?
F4' C16 F6' 65.3(5) . . ?
F6 C16 C17 117.5(11) . . ?
F5 C16 C17 113.0(10) . . ?
F4' C16 C17 112.3(9) . . ?
F4 C16 C17 110.4(12) . . ?
F6' C16 C17 104.5(9) . . ?
C22 C17 C18 120.7(10) . . ?
C22 C17 C16 120.5(9) . . ?
C18 C17 C16 118.7(9) . . ?
C17 C18 C19 119.5(9) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.7(9) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.9(10) . . ?
C19 C20 C23 124.4(9) . . ?
C21 C20 C23 114.2(7) . . ?
C22 C21 C20 117.0(8) . . ?
C22 C21 Ir1 128.7(6) . . ?
C20 C21 Ir1 114.3(7) . . ?
C21 C22 C17 122.0(9) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
N3 C23 C24 118.1(8) . . ?
N3 C23 C20 112.6(7) . . ?
C24 C23 C20 129.3(8) . . ?
C29 C24 C25 118.9(8) . . ?
C29 C24 C23 115.7(8) . . ?
C25 C24 C23 125.3(9) . . ?
C26 C25 C24 119.4(10) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 122.2(9) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 119.6(9) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.9(11) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N4 C29 C24 123.3(8) . . ?
N4 C29 C28 117.2(9) . . ?
C24 C29 C28 119.5(9) . . ?
N4 C30 N3 127.2(8) . . ?
N4 C30 H30 116.4 . . ?
N3 C30 H30 116.4 . . ?
C40 C31 C32 122.1(9) . . ?
C40 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C33 C32 C31 119.7(10) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 121.3(9) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 121.5(9) . . ?
C33 C34 C39 119.5(9) . . ?
C35 C34 C39 118.9(10) . . ?
C36 C35 C34 120.2(9) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.6(10) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.1(12) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 121.6(11) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 124.0(11) . . ?
C38 C39 C34 118.5(10) . . ?
C40 C39 C34 117.5(10) . . ?
C31 C40 C39 119.8(9) . . ?
C31 C40 P1 118.4(7) . . ?
C39 C40 P1 120.7(8) . . ?
C50 C41 C42 122.1(12) . . ?
C50 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C43 118.9(13) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 121.6(15) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 120.3(14) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 121.8(11) . . ?
C44 C45 C50 118.6(12) . . ?
C46 C45 C50 119.6(10) . . ?
C47 C46 C45 120.8(10) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 119.9(11) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 122.2(9) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C48 C49 C50 120.6(9) . . ?
C48 C49 P1 118.0(7) . . ?
C50 C49 P1 120.6(8) . . ?
C41 C50 C49 124.6(10) . . ?
C41 C50 C45 118.4(11) . . ?
C49 C50 C45 116.9(10) . . ?
C6 Ir1 C21 99.0(3) . . ?
C6 Ir1 N1 79.3(3) . . ?
C21 Ir1 N1 97.7(3) . . ?
C6 Ir1 N3 97.0(3) . . ?
C21 Ir1 N3 79.7(3) . . ?
N1 Ir1 N3 175.1(3) . . ?
C6 Ir1 S2 168.2(2) . . ?
C21 Ir1 S2 91.1(2) . . ?
N1 Ir1 S2 93.5(2) . . ?
N3 Ir1 S2 90.7(2) . . ?
C6 Ir1 S1 90.5(2) . . ?
C21 Ir1 S1 168.9(2) . . ?
N1 Ir1 S1 89.7(2) . . ?
N3 Ir1 S1 93.5(2) . . ?
S2 Ir1 S1 80.07(7) . . ?
C8 N1 C15 119.4(8) . . ?
C8 N1 Ir1 117.6(6) . . ?
C15 N1 Ir1 123.0(6) . . ?
C15 N2 C14 115.4(8) . . ?
C15 N2 H1WD 116.6 . . ?
C14 N2 H1WD 79.9 . . ?
C23 N3 C30 118.2(7) . . ?
C23 N3 Ir1 117.1(6) . . ?
C30 N3 Ir1 124.6(6) . . ?
C30 N4 C29 115.5(9) . . ?
H1WD O1W H1WC 109.5 . . ?
C16 F6' F4' 53.5(6) . . ?
C16 F4' F6' 61.2(7) . . ?
C49 P1 C40 111.4(4) . . ?
C49 P1 S1 112.5(4) . . ?
C40 P1 S1 106.7(3) . . ?
C49 P1 S2 106.8(3) . . ?
C40 P1 S2 111.9(4) . . ?
S1 P1 S2 107.50(12) . . ?
P1 S1 Ir1 86.16(11) . . ?
P1 S2 Ir1 86.26(11) . . ?

_refine_diff_density_max         1.043
_refine_diff_density_min         -2.886
_refine_diff_density_rms         0.117

