# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1423984'
loop_
_audit_author_name
_audit_author_address
'Yupeng Pan  and Kuo-Wei Huang'
;King Abdullah University of Science and Technology (KAUST)
Saudi Arabia
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H64 Ir N3 O3 P2'
_chemical_formula_weight         853.05

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'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1942(8)
_cell_length_b                   18.8062(14)
_cell_length_c                   21.1584(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.736(2)
_cell_angle_gamma                90
_cell_volume                     3956.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9555
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      72.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   0.286
_exptl_transmission_factor_max   0.342
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    7.578
_shelx_estimated_absorpt_T_min   0.286
_shelx_estimated_absorpt_T_max   0.342
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            65817
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.179
_diffrn_reflns_theta_max         72.488
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7838
_reflns_number_gt                7707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.3099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7838
_refine_ls_number_parameters     444
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.004
_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
Ir1 Ir 0.30994(2) 0.73041(2) 0.34551(2) 0.02558(9) Uani 1 1 d . . . . .
P1 P 0.29112(7) 0.70554(4) 0.44644(3) 0.02546(16) Uani 1 1 d . . . . .
P2 P 0.32372(8) 0.72259(4) 0.24166(4) 0.02601(18) Uani 1 1 d . . . . .
N1 N 0.2805(2) 0.61925(12) 0.33427(11) 0.0265(4) Uani 1 1 d . . . . .
N3 N 0.3028(3) 0.63269(13) 0.22881(12) 0.0329(5) Uani 1 1 d . . . . .
O1 O 0.2516(3) 0.52495(18) 0.55140(15) 0.0641(8) Uani 1 1 d . . . . .
N2 N 0.2632(3) 0.61617(13) 0.44107(12) 0.0347(5) Uani 1 1 d D . . . .
C5 C 0.2619(3) 0.57951(14) 0.38485(14) 0.0296(5) Uani 1 1 d . . . . .
O2 O 0.3455(3) 0.55170(18) 0.11614(15) 0.0690(9) Uani 1 1 d . . . . .
C1 C 0.2831(3) 0.58819(14) 0.27692(13) 0.0285(5) Uani 1 1 d . . . . .
C2 C 0.2678(3) 0.51448(16) 0.26847(15) 0.0363(6) Uani 1 1 d . . . . .
H2 H 0.2709 0.4926 0.2283 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1980(3) 0.75921(18) 0.17394(19) 0.0333(6) Uani 1 1 d . . . . .
H16 H 0.2158 0.7401 0.1325 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4357(3) 0.71243(19) 0.51564(14) 0.0320(5) Uani 1 1 d . . . . .
H11 H 0.4066 0.6971 0.5557 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2446(3) 0.50572(15) 0.37879(16) 0.0379(6) Uani 1 1 d . . . . .
H4 H 0.2309 0.4779 0.4142 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1522(4) 0.73638(18) 0.4813(2) 0.0320(8) Uani 1 1 d . . . . .
H6 H 0.1595 0.7128 0.5243 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4799(4) 0.7415(2) 0.2149(2) 0.0370(8) Uani 1 1 d . . . . .
H20 H 0.4630 0.7362 0.1667 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2480(3) 0.47461(16) 0.32052(17) 0.0425(7) Uani 1 1 d . . . . .
H3 H 0.2365 0.4246 0.3158 0.051 Uiso 1 1 calc R U . . .
C00I C 0.2004(3) 0.8407(2) 0.17124(19) 0.0428(7) Uani 1 1 d . . . . .
H00A H 0.2318 0.8610 0.2151 0.051 Uiso 1 1 calc R U . . .
H00B H 0.2604 0.8573 0.1433 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0503(4) 0.7400(2) 0.1774(2) 0.0459(8) Uani 1 1 d . . . . .
H17A H 0.0069 0.7107 0.1397 0.055 Uiso 1 1 calc R U . . .
H17B H 0.0487 0.7135 0.2176 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0121(4) 0.7198(3) 0.4384(2) 0.0484(9) Uani 1 1 d . . . . .
H7A H 0.0210 0.6966 0.3975 0.058 Uiso 1 1 calc R U . . .
H7B H -0.0387 0.6878 0.4614 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5342(3) 0.8178(2) 0.23417(19) 0.0480(8) Uani 1 1 d . . . . .
H21A H 0.5429 0.8450 0.1953 0.058 Uiso 1 1 calc R U . . .
H21B H 0.4725 0.8437 0.2562 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5948(3) 0.69148(18) 0.24660(19) 0.0433(8) Uani 1 1 d . . . . .
H24A H 0.5772 0.6706 0.2869 0.052 Uiso 1 1 calc R U . . .
H24B H 0.6053 0.6525 0.2167 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4929(4) 0.7889(2) 0.52612(18) 0.0474(8) Uani 1 1 d . . . . .
H12A H 0.4773 0.8154 0.4847 0.057 Uiso 1 1 calc R U . . .
H12B H 0.4511 0.8154 0.5570 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1529(3) 0.81799(19) 0.49117(18) 0.0423(7) Uani 1 1 d . . . . .
H10A H 0.2022 0.8309 0.5354 0.051 Uiso 1 1 calc R U . . .
H10B H 0.1952 0.8424 0.4593 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0545(3) 0.8621(2) 0.14262(18) 0.0508(8) Uani 1 1 d . . . . .
H19A H 0.0378 0.9123 0.1526 0.061 Uiso 1 1 calc R U . . .
H19B H 0.0308 0.8550 0.0951 0.061 Uiso 1 1 calc R U . . .
C18 C -0.0220(4) 0.8118(2) 0.1767(2) 0.0563(9) Uani 1 1 d . . . . .
H18A H -0.1169 0.8080 0.1529 0.068 Uiso 1 1 calc R U . . .
H18B H -0.0196 0.8283 0.2213 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5551(3) 0.6657(2) 0.50751(18) 0.0491(8) Uani 1 1 d . . . . .
C28 C 0.3841(4) 0.5127(2) 0.5883(2) 0.0533(9) Uani 1 1 d . . . . .
H28A H 0.4284 0.5581 0.6043 0.064 Uiso 1 1 calc R U . . .
H28B H 0.4392 0.4881 0.5619 0.064 Uiso 1 1 calc R U . . .
C8 C -0.0591(5) 0.7906(4) 0.4246(3) 0.0656(11) Uani 1 1 d . . . . .
H8A H -0.1566 0.7853 0.4223 0.079 Uiso 1 1 calc R U . . .
H8B H -0.0462 0.8106 0.3831 0.079 Uiso 1 1 calc R U . . .
C23 C 0.7209(5) 0.7382(3) 0.2616(3) 0.0561(13) Uani 1 1 d . . . . .
H23A H 0.7892 0.7183 0.2979 0.067 Uiso 1 1 calc R U . . .
H23B H 0.7607 0.7429 0.2231 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1668(5) 0.4685(3) 0.5628(2) 0.0642(10) Uani 1 1 d . . . . .
H25A H 0.1460 0.4367 0.5246 0.077 Uiso 1 1 calc R U . . .
H25B H 0.0812 0.4878 0.5702 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0056(4) 0.8376(3) 0.4809(2) 0.0626(10) Uani 1 1 d . . . . .
H9A H -0.0298 0.8270 0.5199 0.075 Uiso 1 1 calc R U . . .
H9B H -0.0091 0.8886 0.4699 0.075 Uiso 1 1 calc R U . . .
C22 C 0.6706(5) 0.8082(2) 0.2795(3) 0.0594(11) Uani 1 1 d . . . . .
H22A H 0.7325 0.8470 0.2737 0.071 Uiso 1 1 calc R U . . .
H22B H 0.6621 0.8079 0.3252 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6429(6) 0.7780(3) 0.5536(3) 0.0655(15) Uani 1 1 d . . . . .
C26 C 0.2369(5) 0.4282(3) 0.6202(3) 0.0755(14) Uani 1 1 d . . . . .
H26A H 0.2533 0.3786 0.6083 0.091 Uiso 1 1 calc R U . . .
H26B H 0.1829 0.4276 0.6538 0.091 Uiso 1 1 calc R U . . .
C27 C 0.3665(5) 0.4664(3) 0.6442(3) 0.0834(17) Uani 1 1 d . . . . .
H27A H 0.4418 0.4322 0.6562 0.100 Uiso 1 1 calc R U . . .
H27B H 0.3624 0.4957 0.6826 0.100 Uiso 1 1 calc R U . . .
C33 C 0.0988(12) -0.0145(3) 0.3872(4) 0.136(4) Uani 1 1 d . . . . .
H33A H 0.1870 -0.0198 0.4178 0.163 Uiso 1 1 calc R U . . .
H33B H 0.0272 -0.0303 0.4089 0.163 Uiso 1 1 calc R U . . .
C36 C 0.1406(9) -0.0077(4) 0.2848(4) 0.110(2) Uani 1 1 d . . . . .
H36A H 0.0904 -0.0180 0.2401 0.131 Uiso 1 1 calc R U . . .
H36B H 0.2378 -0.0145 0.2870 0.131 Uiso 1 1 calc R U . . .
C35 C 0.1137(8) 0.0656(3) 0.3036(4) 0.112(2) Uani 1 1 d . . . . .
H35A H 0.1946 0.0958 0.3075 0.134 Uiso 1 1 calc R U . . .
H35B H 0.0387 0.0871 0.2715 0.134 Uiso 1 1 calc R U . . .
C34 C 0.0778(10) 0.0571(4) 0.3664(4) 0.120(3) Uani 1 1 d . . . . .
H34A H 0.1336 0.0891 0.3986 0.145 Uiso 1 1 calc R U . . .
H34B H -0.0178 0.0701 0.3626 0.145 Uiso 1 1 calc R U . . .
C29 C 0.2640(7) 0.5086(4) 0.0698(3) 0.097(2) Uani 1 1 d . . . . .
H29A H 0.2381 0.5347 0.0282 0.117 Uiso 1 1 calc R U . . .
H29B H 0.1809 0.4962 0.0842 0.117 Uiso 1 1 calc R U . . .
C32 C 0.4751(5) 0.5216(4) 0.1300(3) 0.0909(18) Uani 1 1 d . . . . .
H32A H 0.5049 0.5136 0.1773 0.109 Uiso 1 1 calc R U . . .
H32B H 0.5393 0.5547 0.1165 0.109 Uiso 1 1 calc R U . . .
O3 O 0.0954(10) -0.0539(4) 0.3313(5) 0.199(4) Uani 1 1 d . . . . .
C14A C 0.6753(7) 0.7192(6) 0.5146(5) 0.075(2) Uani 0.7 1 d . . P . .
H14A H 0.7606 0.6961 0.5364 0.090 Uiso 0.7 1 calc R U P . .
H14B H 0.6844 0.7363 0.4715 0.090 Uiso 0.7 1 calc R U P . .
C30 C 0.3349(8) 0.4449(4) 0.0605(4) 0.119(3) Uani 1 1 d . . . . .
H30A H 0.3315 0.4373 0.0139 0.143 Uiso 1 1 calc R U . . .
H30B H 0.2943 0.4032 0.0775 0.143 Uiso 1 1 calc R U . . .
C31 C 0.4736(6) 0.4549(3) 0.0962(4) 0.096(2) Uani 1 1 d . . . . .
H31A H 0.5017 0.4155 0.1272 0.116 Uiso 1 1 calc R U . . .
H31B H 0.5353 0.4567 0.0660 0.116 Uiso 1 1 calc R U . . .
H3N H 0.308(3) 0.6194(19) 0.1920(19) 0.036(9) Uiso 1 1 d . . . . .
H2N H 0.267(5) 0.585(2) 0.4711(17) 0.065(13) Uiso 1 1 d D . . . .
H100 H 0.173(6) 0.735(2) 0.326(3) 0.062(17) Uiso 1 1 d . . . . .
H104 H 0.470(4) 0.717(2) 0.369(2) 0.031(10) Uiso 1 1 d . . . . .
H105 H 0.337(4) 0.807(3) 0.3482(17) 0.038(11) Uiso 1 1 d . . . . .
C14B C 0.6688(14) 0.6949(9) 0.5503(10) 0.061(4) Uani 0.3 1 d . . P . .
H14C H 0.7512 0.6858 0.5340 0.073 Uiso 0.3 1 calc R U P . .
H14D H 0.6801 0.6734 0.5939 0.073 Uiso 0.3 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.118(2) . ?
Ir1 P1 2.2353(7) . ?
Ir1 P2 2.2374(8) . ?
Ir1 H100 1.37(6) . ?
Ir1 H104 1.62(4) . ?
Ir1 H105 1.46(5) . ?
P1 N2 1.704(3) . ?
P1 C6 1.829(4) . ?
P1 C11 1.838(3) . ?
P2 N3 1.718(3) . ?
P2 C16 1.833(4) . ?
P2 C20 1.839(4) . ?
N1 C1 1.352(4) . ?
N1 C5 1.353(3) . ?
N3 C1 1.366(4) . ?
N3 H3N 0.83(4) . ?
O1 C28 1.423(5) . ?
O1 C25 1.423(5) . ?
N2 C5 1.372(4) . ?
N2 H2N 0.857(10) . ?
C5 C4 1.401(4) . ?
O2 C29 1.396(6) . ?
O2 C32 1.407(6) . ?
C1 C2 1.402(4) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C16 C00I 1.534(5) . ?
C16 C17 1.566(5) . ?
C16 H16 1.0000 . ?
C11 C15 1.542(4) . ?
C11 C12 1.550(5) . ?
C11 H11 1.0000 . ?
C4 C3 1.372(5) . ?
C4 H4 0.9500 . ?
C6 C7 1.546(5) . ?
C6 C10 1.549(5) . ?
C6 H6 1.0000 . ?
C20 C24 1.536(5) . ?
C20 C21 1.560(6) . ?
C20 H20 1.0000 . ?
C3 H3 0.9500 . ?
C00I C19 1.530(4) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C17 C18 1.537(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C7 C8 1.513(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C21 C22 1.516(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C24 C23 1.531(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C12 C13 1.526(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 C9 1.515(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C19 C18 1.506(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C15 C14B 1.415(15) . ?
C15 C14A 1.566(9) . ?
C28 C27 1.511(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C8 C9 1.514(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C23 C22 1.491(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.475(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C13 C14A 1.461(11) . ?
C13 C14B 1.59(2) . ?
C26 C27 1.491(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C33 O3 1.390(10) . ?
C33 C34 1.419(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C36 O3 1.462(10) . ?
C36 C35 1.476(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35 C34 1.462(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C29 C30 1.434(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C32 C31 1.443(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C30 C31 1.461(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 P1 82.00(6) . . ?
N1 Ir1 P2 82.12(6) . . ?
P1 Ir1 P2 164.10(3) . . ?
N1 Ir1 H100 85.7(18) . . ?
P1 Ir1 H100 91(3) . . ?
P2 Ir1 H100 89(3) . . ?
N1 Ir1 H104 89.3(15) . . ?
P1 Ir1 H104 87.8(15) . . ?
P2 Ir1 H104 91.1(15) . . ?
H100 Ir1 H104 175(2) . . ?
N1 Ir1 H105 174.6(14) . . ?
P1 Ir1 H105 102.9(14) . . ?
P2 Ir1 H105 92.9(14) . . ?
H100 Ir1 H105 97(2) . . ?
H104 Ir1 H105 89(2) . . ?
N2 P1 C6 101.94(15) . . ?
N2 P1 C11 102.43(15) . . ?
C6 P1 C11 102.28(17) . . ?
N2 P1 Ir1 101.00(9) . . ?
C6 P1 Ir1 123.76(13) . . ?
C11 P1 Ir1 121.57(10) . . ?
N3 P2 C16 101.82(14) . . ?
N3 P2 C20 103.12(17) . . ?
C16 P2 C20 100.98(17) . . ?
N3 P2 Ir1 100.81(9) . . ?
C16 P2 Ir1 123.96(12) . . ?
C20 P2 Ir1 122.41(14) . . ?
C1 N1 C5 120.4(2) . . ?
C1 N1 Ir1 119.79(17) . . ?
C5 N1 Ir1 119.85(18) . . ?
C1 N3 P2 121.2(2) . . ?
C1 N3 H3N 124(3) . . ?
P2 N3 H3N 114(3) . . ?
C28 O1 C25 108.9(3) . . ?
C5 N2 P1 121.52(19) . . ?
C5 N2 H2N 107(3) . . ?
P1 N2 H2N 130(3) . . ?
N1 C5 N2 115.6(2) . . ?
N1 C5 C4 120.8(3) . . ?
N2 C5 C4 123.6(3) . . ?
C29 O2 C32 107.4(4) . . ?
N1 C1 N3 116.0(2) . . ?
N1 C1 C2 121.2(3) . . ?
N3 C1 C2 122.8(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C00I C16 C17 104.8(3) . . ?
C00I C16 P2 113.0(3) . . ?
C17 C16 P2 113.0(3) . . ?
C00I C16 H16 108.6 . . ?
C17 C16 H16 108.6 . . ?
P2 C16 H16 108.6 . . ?
C15 C11 C12 105.2(3) . . ?
C15 C11 P1 112.7(2) . . ?
C12 C11 P1 112.9(2) . . ?
C15 C11 H11 108.6 . . ?
C12 C11 H11 108.6 . . ?
P1 C11 H11 108.6 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C7 C6 C10 104.8(3) . . ?
C7 C6 P1 113.4(3) . . ?
C10 C6 P1 112.8(2) . . ?
C7 C6 H6 108.5 . . ?
C10 C6 H6 108.5 . . ?
P1 C6 H6 108.5 . . ?
C24 C20 C21 104.9(3) . . ?
C24 C20 P2 112.1(3) . . ?
C21 C20 P2 112.2(3) . . ?
C24 C20 H20 109.2 . . ?
C21 C20 H20 109.2 . . ?
P2 C20 H20 109.2 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C19 C00I C16 104.8(3) . . ?
C19 C00I H00A 110.8 . . ?
C16 C00I H00A 110.8 . . ?
C19 C00I H00B 110.8 . . ?
C16 C00I H00B 110.8 . . ?
H00A C00I H00B 108.9 . . ?
C18 C17 C16 105.1(3) . . ?
C18 C17 H17A 110.7 . . ?
C16 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C8 C7 C6 106.1(4) . . ?
C8 C7 H7A 110.5 . . ?
C6 C7 H7A 110.5 . . ?
C8 C7 H7B 110.5 . . ?
C6 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C22 C21 C20 106.2(3) . . ?
C22 C21 H21A 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C23 C24 C20 105.3(3) . . ?
C23 C24 H24A 110.7 . . ?
C20 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
C20 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C13 C12 C11 104.1(3) . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 109.0 . . ?
C9 C10 C6 104.3(3) . . ?
C9 C10 H10A 110.9 . . ?
C6 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
C6 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C18 C19 C00I 101.9(3) . . ?
C18 C19 H19A 111.4 . . ?
C00I C19 H19A 111.4 . . ?
C18 C19 H19B 111.4 . . ?
C00I C19 H19B 111.4 . . ?
H19A C19 H19B 109.3 . . ?
C19 C18 C17 105.0(3) . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C14B C15 C11 105.3(8) . . ?
C14B C15 C14A 34.6(8) . . ?
C11 C15 C14A 104.2(5) . . ?
O1 C28 C27 105.1(3) . . ?
O1 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C7 C8 C9 104.8(3) . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C22 C23 C24 103.8(4) . . ?
C22 C23 H23A 111.0 . . ?
C24 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
C24 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
O1 C25 C26 108.7(4) . . ?
O1 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
O1 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.3 . . ?
C8 C9 C10 102.5(3) . . ?
C8 C9 H9A 111.3 . . ?
C10 C9 H9A 111.3 . . ?
C8 C9 H9B 111.3 . . ?
C10 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
C23 C22 C21 105.2(4) . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C14A C13 C12 102.7(5) . . ?
C14A C13 C14B 33.9(7) . . ?
C12 C13 C14B 106.2(6) . . ?
C25 C26 C27 105.4(4) . . ?
C25 C26 H26A 110.7 . . ?
C27 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
C27 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C26 C27 C28 105.1(4) . . ?
C26 C27 H27A 110.7 . . ?
C28 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
O3 C33 C34 105.6(6) . . ?
O3 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O3 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
O3 C36 C35 105.6(6) . . ?
O3 C36 H36A 110.6 . . ?
C35 C36 H36A 110.6 . . ?
O3 C36 H36B 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C34 C35 C36 104.0(6) . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C33 C34 C35 109.5(6) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
O2 C29 C30 109.9(5) . . ?
O2 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O2 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O2 C32 C31 109.8(5) . . ?
O2 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O2 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C33 O3 C36 107.6(7) . . ?
C13 C14A C15 105.7(5) . . ?
C13 C14A H14A 110.6 . . ?
C15 C14A H14A 110.6 . . ?
C13 C14A H14B 110.6 . . ?
C15 C14A H14B 110.6 . . ?
H14A C14A H14B 108.7 . . ?
C29 C30 C31 106.4(5) . . ?
C29 C30 H30A 110.4 . . ?
C31 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C32 C31 C30 105.7(5) . . ?
C32 C31 H31A 110.6 . . ?
C30 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
C15 C14B C13 106.8(9) . . ?
C15 C14B H14C 110.4 . . ?
C13 C14B H14C 110.4 . . ?
C15 C14B H14D 110.4 . . ?
C13 C14B H14D 110.4 . . ?
H14C C14B H14D 108.6 . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1423985'
loop_
_audit_author_name
_audit_author_address
'Yupeng Pan  and Kuo-Wei Huang'
;King Abdullah University of Science and Technology (KAUST)
Saudi Arabia
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H85 Cl2 Ir2 N6 P4'
_chemical_formula_weight         1253.33

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'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.7189(5)
_cell_length_b                   14.7186(5)
_cell_length_c                   18.2416(6)
_cell_angle_alpha                72.7870(10)
_cell_angle_beta                 72.0540(10)
_cell_angle_gamma                61.3420(10)
_cell_volume                     3246.69(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      64.53

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1254
_exptl_transmission_factor_min   0.224
_exptl_transmission_factor_max   0.274
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    9.713
_shelx_estimated_absorpt_T_min   0.224
_shelx_estimated_absorpt_T_max   0.274
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            10376
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.587
_diffrn_reflns_theta_max         64.746
_diffrn_reflns_theta_full        64.746
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             10376
_reflns_number_gt                8847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10376
_refine_ls_number_parameters     560
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.46099(2) 0.29859(2) 0.39483(2) 0.03097(10) Uani 1 1 d D . . . .
Ir2 Ir 0.04635(2) 0.20751(2) 0.77197(2) 0.03517(10) Uani 1 1 d . . . . .
P1 P 0.50864(10) 0.32072(10) 0.26127(8) 0.0350(3) Uani 1 1 d . . . . .
P2 P 0.45976(10) 0.27294(10) 0.52455(7) 0.0315(3) Uani 1 1 d . . . . .
P3 P -0.00616(10) 0.18985(11) 0.67318(8) 0.0378(3) Uani 1 1 d . . . . .
P4 P 0.05229(11) 0.23001(11) 0.88933(9) 0.0412(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69011(12) 0.20612(16) 0.65872(10) 0.0701(5) Uani 1 1 d . . . . .
Cl1 Cl 0.81098(16) 0.3165(2) 0.10048(11) 0.1001(7) Uani 1 1 d . . . . .
N4 N -0.1031(3) 0.2171(3) 0.8330(2) 0.0324(9) Uani 1 1 d . . . . .
N1 N 0.6110(3) 0.2908(3) 0.3844(3) 0.0351(10) Uani 1 1 d . . . . .
N2 N 0.6298(4) 0.3167(4) 0.2496(3) 0.0400(11) Uani 1 1 d D . . . .
N3 N 0.5809(3) 0.2655(4) 0.5186(3) 0.0377(10) Uani 1 1 d D . . . .
N6 N -0.0688(3) 0.2393(4) 0.9408(3) 0.0442(11) Uani 1 1 d D . . . .
N5 N -0.1293(3) 0.1997(4) 0.7198(3) 0.0407(11) Uani 1 1 d D . . . .
C1 C 0.6715(4) 0.3007(4) 0.3115(3) 0.0313(11) Uani 1 1 d . . . . .
C26 C -0.1368(4) 0.2325(4) 0.9069(3) 0.0382(12) Uani 1 1 d . . . . .
C22 C -0.1668(4) 0.2095(4) 0.7960(3) 0.0325(11) Uani 1 1 d . . . . .
C5 C 0.6475(4) 0.2725(4) 0.4492(3) 0.0329(11) Uani 1 1 d . . . . .
C6 C 0.3659(4) 0.3927(4) 0.5674(3) 0.0413(13) Uani 1 1 d . . . . .
C10 C 0.4621(4) 0.1483(4) 0.5902(3) 0.0389(12) Uani 1 1 d . . . . .
C2 C 0.7726(4) 0.2942(4) 0.3047(4) 0.0441(14) Uani 1 1 d . . . . .
H2 H 0.8135 0.3046 0.2556 0.053 Uiso 1 1 calc R U . . .
C25 C -0.2367(4) 0.2412(5) 0.9500(3) 0.0463(14) Uani 1 1 d . . . . .
H25 H -0.2610 0.2556 1.0006 0.056 Uiso 1 1 calc R U . . .
C8 C 0.3973(5) 0.4057(5) 0.6354(4) 0.0566(16) Uani 1 1 d . . . . .
H8A H 0.4710 0.3902 0.6223 0.085 Uiso 1 1 calc R U . . .
H8B H 0.3841 0.3582 0.6819 0.085 Uiso 1 1 calc R U . . .
H8C H 0.3564 0.4767 0.6446 0.085 Uiso 1 1 calc R U . . .
C24 C -0.2971(4) 0.2273(5) 0.9136(3) 0.0497(15) Uani 1 1 d . . . . .
H24 H -0.3624 0.2288 0.9412 0.060 Uiso 1 1 calc R U . . .
C23 C -0.2639(4) 0.2115(4) 0.8381(3) 0.0435(13) Uani 1 1 d . . . . .
H23 H -0.3061 0.2021 0.8148 0.052 Uiso 1 1 calc R U . . .
C3 C 0.8098(4) 0.2727(5) 0.3705(4) 0.0474(14) Uani 1 1 d . . . . .
H3 H 0.8773 0.2661 0.3659 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7491(4) 0.2606(4) 0.4434(3) 0.0412(12) Uani 1 1 d . . . . .
H4 H 0.7753 0.2448 0.4882 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5335(4) 0.2131(4) 0.2139(3) 0.0407(13) Uani 1 1 d . . . . .
C9 C 0.2539(4) 0.4005(5) 0.5914(4) 0.0529(15) Uani 1 1 d . . . . .
H9A H 0.2516 0.3425 0.6322 0.079 Uiso 1 1 calc R U . . .
H9B H 0.2333 0.3986 0.5470 0.079 Uiso 1 1 calc R U . . .
H9C H 0.2063 0.4654 0.6099 0.079 Uiso 1 1 calc R U . . .
C35 C 0.0613(4) 0.0544(5) 0.6482(4) 0.0483(15) Uani 1 1 d . . . . .
C13 C 0.4575(5) 0.1458(5) 0.6744(3) 0.0535(15) Uani 1 1 d . . . . .
H13A H 0.4619 0.0789 0.7049 0.080 Uiso 1 1 calc R U . . .
H13B H 0.3921 0.2007 0.6942 0.080 Uiso 1 1 calc R U . . .
H13C H 0.5155 0.1563 0.6777 0.080 Uiso 1 1 calc R U . . .
C39 C -0.0291(4) 0.2981(5) 0.5864(3) 0.0443(13) Uani 1 1 d . . . . .
C21 C 0.6247(5) 0.1147(5) 0.2447(4) 0.0583(17) Uani 1 1 d . . . . .
H21A H 0.6063 0.0987 0.3008 0.087 Uiso 1 1 calc R U . . .
H21B H 0.6869 0.1270 0.2301 0.087 Uiso 1 1 calc R U . . .
H21C H 0.6381 0.0566 0.2228 0.087 Uiso 1 1 calc R U . . .
C7 C 0.3710(5) 0.4831(5) 0.4963(4) 0.0534(15) Uani 1 1 d . . . . .
H7A H 0.3260 0.5501 0.5125 0.080 Uiso 1 1 calc R U . . .
H7B H 0.3477 0.4787 0.4543 0.080 Uiso 1 1 calc R U . . .
H7C H 0.4424 0.4757 0.4789 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3699(5) 0.1330(5) 0.5833(4) 0.0496(14) Uani 1 1 d . . . . .
H12A H 0.3783 0.1266 0.5305 0.074 Uiso 1 1 calc R U . . .
H12B H 0.3049 0.1925 0.5968 0.074 Uiso 1 1 calc R U . . .
H12C H 0.3683 0.0703 0.6183 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5633(6) 0.2359(5) 0.1249(4) 0.0642(18) Uani 1 1 d . . . . .
H19A H 0.5896 0.1726 0.1048 0.096 Uiso 1 1 calc R U . . .
H19B H 0.6170 0.2610 0.1098 0.096 Uiso 1 1 calc R U . . .
H19C H 0.5022 0.2885 0.1041 0.096 Uiso 1 1 calc R U . . .
C11 C 0.5658(5) 0.0593(5) 0.5594(4) 0.0599(17) Uani 1 1 d . . . . .
H11A H 0.6239 0.0626 0.5701 0.090 Uiso 1 1 calc R U . . .
H11B H 0.5740 0.0667 0.5040 0.090 Uiso 1 1 calc R U . . .
H11C H 0.5643 -0.0073 0.5850 0.090 Uiso 1 1 calc R U . . .
C20 C 0.4353(5) 0.1928(6) 0.2356(4) 0.0584(17) Uani 1 1 d . . . . .
H20A H 0.4509 0.1329 0.2150 0.088 Uiso 1 1 calc R U . . .
H20B H 0.3791 0.2534 0.2139 0.088 Uiso 1 1 calc R U . . .
H20C H 0.4142 0.1794 0.2915 0.088 Uiso 1 1 calc R U . . .
C27 C 0.0558(6) 0.3521(5) 0.8963(4) 0.0587(17) Uani 1 1 d . . . . .
C38 C 0.1726(5) 0.0317(7) 0.6005(6) 0.083(3) Uani 1 1 d . . . . .
H38A H 0.2049 -0.0372 0.5875 0.124 Uiso 1 1 calc R U . . .
H38B H 0.2138 0.0350 0.6307 0.124 Uiso 1 1 calc R U . . .
H38C H 0.1693 0.0832 0.5533 0.124 Uiso 1 1 calc R U . . .
C14 C 0.4342(5) 0.4551(5) 0.2093(3) 0.0476(14) Uani 1 1 d . . . . .
C31 C 0.1439(5) 0.1072(5) 0.9417(4) 0.0550(16) Uani 1 1 d . . . . .
C16 C 0.4927(6) 0.4855(5) 0.1269(4) 0.072(2) Uani 1 1 d . . . . .
H16A H 0.4619 0.5606 0.1115 0.109 Uiso 1 1 calc R U . . .
H16B H 0.4866 0.4543 0.0903 0.109 Uiso 1 1 calc R U . . .
H16C H 0.5659 0.4605 0.1275 0.109 Uiso 1 1 calc R U . . .
C40 C -0.0733(6) 0.2843(7) 0.5285(4) 0.079(2) Uani 1 1 d . . . . .
H40A H -0.0852 0.3434 0.4863 0.119 Uiso 1 1 calc R U . . .
H40B H -0.1389 0.2796 0.5540 0.119 Uiso 1 1 calc R U . . .
H40C H -0.0240 0.2210 0.5082 0.119 Uiso 1 1 calc R U . . .
C28 C 0.0663(7) 0.3477(7) 0.9791(5) 0.088(3) Uani 1 1 d . . . . .
H28A H 0.0634 0.4132 0.9819 0.131 Uiso 1 1 calc R U . . .
H28B H 0.1326 0.2914 0.9897 0.131 Uiso 1 1 calc R U . . .
H28C H 0.0095 0.3358 1.0171 0.131 Uiso 1 1 calc R U . . .
C17 C 0.3258(6) 0.4693(6) 0.2051(5) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.2849 0.5415 0.1845 0.116 Uiso 1 1 calc R U . . .
H17B H 0.2898 0.4503 0.2566 0.116 Uiso 1 1 calc R U . . .
H17C H 0.3346 0.4251 0.1714 0.116 Uiso 1 1 calc R U . . .
C36 C 0.0685(7) -0.0160(5) 0.7307(4) 0.077(2) Uani 1 1 d . . . . .
H36A H -0.0006 0.0051 0.7636 0.116 Uiso 1 1 calc R U . . .
H36B H 0.1148 -0.0085 0.7534 0.116 Uiso 1 1 calc R U . . .
H36C H 0.0956 -0.0882 0.7259 0.116 Uiso 1 1 calc R U . . .
C42 C -0.1094(7) 0.4015(6) 0.6163(5) 0.084(3) Uani 1 1 d . . . . .
H42A H -0.0752 0.4234 0.6403 0.126 Uiso 1 1 calc R U . . .
H42B H -0.1667 0.3904 0.6541 0.126 Uiso 1 1 calc R U . . .
H42C H -0.1361 0.4550 0.5732 0.126 Uiso 1 1 calc R U . . .
C41 C 0.0769(6) 0.3041(7) 0.5446(5) 0.081(2) Uani 1 1 d . . . . .
H41A H 0.1256 0.2399 0.5252 0.122 Uiso 1 1 calc R U . . .
H41B H 0.1056 0.3137 0.5808 0.122 Uiso 1 1 calc R U . . .
H41C H 0.0655 0.3622 0.5016 0.122 Uiso 1 1 calc R U . . .
C32 C 0.1354(6) 0.0193(5) 0.9193(5) 0.074(2) Uani 1 1 d . . . . .
H32A H 0.1896 -0.0475 0.9367 0.111 Uiso 1 1 calc R U . . .
H32B H 0.1441 0.0305 0.8634 0.111 Uiso 1 1 calc R U . . .
H32C H 0.0674 0.0198 0.9437 0.111 Uiso 1 1 calc R U . . .
C37 C 0.0014(6) 0.0303(6) 0.6083(5) 0.075(2) Uani 1 1 d . . . . .
H37A H 0.0338 0.0053 0.5613 0.090 Uiso 1 1 calc R U . . .
H37B H -0.0680 0.0404 0.6308 0.090 Uiso 1 1 calc R U . . .
C29 C -0.0496(7) 0.4423(6) 0.8803(6) 0.094(3) Uani 1 1 d . . . . .
H29A H -0.1064 0.4259 0.9138 0.140 Uiso 1 1 calc R U . . .
H29B H -0.0528 0.4520 0.8265 0.140 Uiso 1 1 calc R U . . .
H29C H -0.0560 0.5058 0.8903 0.140 Uiso 1 1 calc R U . . .
C34 C 0.2573(5) 0.0954(7) 0.9126(5) 0.080(2) Uani 1 1 d . . . . .
H34A H 0.3043 0.0279 0.9362 0.121 Uiso 1 1 calc R U . . .
H34B H 0.2634 0.1498 0.9266 0.121 Uiso 1 1 calc R U . . .
H34C H 0.2754 0.1010 0.8567 0.121 Uiso 1 1 calc R U . . .
C33 C 0.1117(7) 0.0948(6) 1.0319(4) 0.083(2) Uani 1 1 d . . . . .
H33A H 0.0398 0.1034 1.0481 0.125 Uiso 1 1 calc R U . . .
H33B H 0.1180 0.1472 1.0486 0.125 Uiso 1 1 calc R U . . .
H33C H 0.1571 0.0260 1.0551 0.125 Uiso 1 1 calc R U . . .
C30 C 0.1494(7) 0.3643(6) 0.8351(5) 0.083(2) Uani 1 1 d . . . . .
H30A H 0.1540 0.4256 0.8389 0.125 Uiso 1 1 calc R U . . .
H30B H 0.1394 0.3717 0.7837 0.125 Uiso 1 1 calc R U . . .
H30C H 0.2135 0.3032 0.8443 0.125 Uiso 1 1 calc R U . . .
C15 C 0.4187(6) 0.5256(5) 0.2633(4) 0.0698(19) Uani 1 1 d . . . . .
H15A H 0.4860 0.5099 0.2724 0.105 Uiso 1 1 calc R U . . .
H15B H 0.3740 0.5132 0.3122 0.105 Uiso 1 1 calc R U . . .
H15C H 0.3865 0.5980 0.2391 0.105 Uiso 1 1 calc R U . . .
H100 H 0.523(6) 0.291(7) 0.327(2) 0.12(3) Uiso 1 1 d D . . . .
H5N H -0.167(5) 0.193(6) 0.697(4) 0.08(2) Uiso 1 1 d D . . . .
H101 H 0.3667(16) 0.308(3) 0.399(3) 0.029(12) Uiso 1 1 d D . . . .
H3N H 0.602(4) 0.255(4) 0.5599(17) 0.028(14) Uiso 1 1 d D . . . .
H6N H -0.104(3) 0.271(3) 0.9794(18) 0.028(13) Uiso 1 1 d D . . . .
H2N H 0.669(3) 0.322(4) 0.2024(16) 0.023(12) Uiso 1 1 d D . . . .
H110 H 0.174(4) 0.206(5) 0.714(3) 0.038(16) Uiso 1 1 d . . . . .
H109 H 0.175(7) 0.155(7) 0.730(6) 0.11(3) Uiso 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 N1 2.106(4) . ?
Ir1 P2 2.2791(13) . ?
Ir1 P1 2.2870(13) . ?
Ir1 H100 1.292(10) . ?
Ir1 H101 1.308(10) . ?
Ir2 H109 1.68(9) . ?
Ir2 N4 2.094(4) . ?
Ir2 P3 2.2893(14) . ?
Ir2 P4 2.2942(15) . ?
Ir2 H110 1.84(6) . ?
Ir2 H109 1.68(9) . ?
P1 N2 1.703(5) . ?
P1 C18 1.858(5) . ?
P1 C14 1.861(6) . ?
P1 H100 1.19(7) . ?
P2 N3 1.705(4) . ?
P2 C6 1.855(5) . ?
P2 C10 1.861(5) . ?
P3 N5 1.703(4) . ?
P3 C39 1.866(6) . ?
P3 C35 1.878(6) . ?
P4 N6 1.699(5) . ?
P4 C31 1.852(6) . ?
P4 C27 1.865(7) . ?
N4 C26 1.333(7) . ?
N4 C22 1.372(6) . ?
N1 C5 1.350(7) . ?
N1 C1 1.364(6) . ?
N2 C1 1.357(7) . ?
N2 H2N 0.882(19) . ?
N3 C5 1.352(7) . ?
N3 H3N 0.845(10) . ?
N6 C26 1.380(7) . ?
N6 H6N 0.849(10) . ?
N5 C22 1.352(7) . ?
N5 H5N 0.848(10) . ?
C1 C2 1.412(7) . ?
C26 C25 1.401(7) . ?
C22 C23 1.389(7) . ?
C5 C4 1.395(7) . ?
C6 C9 1.525(8) . ?
C6 C8 1.539(8) . ?
C6 C7 1.572(8) . ?
C10 C13 1.507(8) . ?
C10 C12 1.525(8) . ?
C10 C11 1.533(8) . ?
C2 C3 1.361(8) . ?
C2 H2 0.9300 . ?
C25 C24 1.375(9) . ?
C25 H25 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C24 C23 1.362(8) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C3 C4 1.370(8) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C18 C19 1.522(8) . ?
C18 C20 1.525(8) . ?
C18 C21 1.528(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 C37 1.511(9) . ?
C35 C38 1.523(9) . ?
C35 C36 1.555(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C39 C40 1.503(9) . ?
C39 C42 1.543(9) . ?
C39 C41 1.543(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 C29 1.526(11) . ?
C27 C30 1.533(10) . ?
C27 C28 1.544(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C14 C15 1.529(9) . ?
C14 C17 1.531(10) . ?
C14 C16 1.541(9) . ?
C31 C34 1.525(9) . ?
C31 C32 1.535(10) . ?
C31 C33 1.547(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C37 H37A 0.9300 . ?
C37 H37B 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 P2 81.56(13) . . ?
N1 Ir1 P1 82.26(13) . . ?
P2 Ir1 P1 163.81(5) . . ?
N1 Ir1 H100 63(4) . . ?
P2 Ir1 H100 143(4) . . ?
P1 Ir1 H100 22(4) . . ?
N1 Ir1 H101 177(2) . . ?
P2 Ir1 H101 100(2) . . ?
P1 Ir1 H101 96(2) . . ?
H100 Ir1 H101 116(5) . . ?
H109 Ir2 N4 160(3) . . ?
H109 Ir2 P3 93(3) . . ?
N4 Ir2 P3 81.92(12) . . ?
H109 Ir2 P4 102(3) . . ?
N4 Ir2 P4 81.96(12) . . ?
P3 Ir2 P4 163.86(5) . . ?
H109 Ir2 H110 23(3) . . ?
N4 Ir2 H110 176.6(19) . . ?
P3 Ir2 H110 96.3(17) . . ?
P4 Ir2 H110 99.8(17) . . ?
H109 Ir2 H109 0(9) . . ?
N4 Ir2 H109 160(3) . . ?
P3 Ir2 H109 93(3) . . ?
P4 Ir2 H109 102(3) . . ?
H110 Ir2 H109 23(3) . . ?
N2 P1 C18 105.0(2) . . ?
N2 P1 C14 102.8(3) . . ?
C18 P1 C14 114.1(3) . . ?
N2 P1 Ir1 99.55(17) . . ?
C18 P1 Ir1 117.61(18) . . ?
C14 P1 Ir1 114.71(19) . . ?
N2 P1 H100 78(3) . . ?
C18 P1 H100 113(4) . . ?
C14 P1 H100 131(4) . . ?
Ir1 P1 H100 24(3) . . ?
N3 P2 C6 104.0(2) . . ?
N3 P2 C10 103.9(2) . . ?
C6 P2 C10 114.0(3) . . ?
N3 P2 Ir1 99.88(16) . . ?
C6 P2 Ir1 111.95(18) . . ?
C10 P2 Ir1 120.20(18) . . ?
N5 P3 C39 104.3(2) . . ?
N5 P3 C35 102.3(2) . . ?
C39 P3 C35 114.0(3) . . ?
N5 P3 Ir2 99.82(16) . . ?
C39 P3 Ir2 117.74(18) . . ?
C35 P3 Ir2 115.4(2) . . ?
N6 P4 C31 103.2(3) . . ?
N6 P4 C27 104.8(3) . . ?
C31 P4 C27 114.5(3) . . ?
N6 P4 Ir2 99.57(17) . . ?
C31 P4 Ir2 111.6(2) . . ?
C27 P4 Ir2 120.1(2) . . ?
C26 N4 C22 120.3(4) . . ?
C26 N4 Ir2 120.1(3) . . ?
C22 N4 Ir2 119.7(3) . . ?
C5 N1 C1 121.0(4) . . ?
C5 N1 Ir1 120.0(3) . . ?
C1 N1 Ir1 119.0(4) . . ?
C1 N2 P1 122.0(4) . . ?
C1 N2 H2N 118(3) . . ?
P1 N2 H2N 120(3) . . ?
C5 N3 P2 121.9(4) . . ?
C5 N3 H3N 118(3) . . ?
P2 N3 H3N 120(3) . . ?
C26 N6 P4 121.0(4) . . ?
C26 N6 H6N 109(3) . . ?
P4 N6 H6N 126(3) . . ?
C22 N5 P3 121.8(3) . . ?
C22 N5 H5N 117(5) . . ?
P3 N5 H5N 121(5) . . ?
N2 C1 N1 117.2(5) . . ?
N2 C1 C2 124.0(5) . . ?
N1 C1 C2 118.8(5) . . ?
N4 C26 N6 117.4(5) . . ?
N4 C26 C25 122.3(5) . . ?
N6 C26 C25 120.3(5) . . ?
N5 C22 N4 116.7(4) . . ?
N5 C22 C23 124.1(5) . . ?
N4 C22 C23 119.1(5) . . ?
N1 C5 N3 116.6(4) . . ?
N1 C5 C4 120.8(5) . . ?
N3 C5 C4 122.7(5) . . ?
C9 C6 C8 110.6(5) . . ?
C9 C6 C7 109.2(5) . . ?
C8 C6 C7 108.3(5) . . ?
C9 C6 P2 111.2(4) . . ?
C8 C6 P2 115.0(4) . . ?
C7 C6 P2 102.1(4) . . ?
C13 C10 C12 110.4(5) . . ?
C13 C10 C11 109.1(5) . . ?
C12 C10 C11 108.9(5) . . ?
C13 C10 P2 113.2(4) . . ?
C12 C10 P2 108.4(4) . . ?
C11 C10 P2 106.7(4) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C24 C25 C26 116.6(5) . . ?
C24 C25 H25 121.7 . . ?
C26 C25 H25 121.7 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C24 C25 121.7(5) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C19 C18 C20 107.9(5) . . ?
C19 C18 C21 108.6(5) . . ?
C20 C18 C21 109.5(5) . . ?
C19 C18 P1 113.6(4) . . ?
C20 C18 P1 110.0(4) . . ?
C21 C18 P1 107.2(4) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C37 C35 C38 110.3(6) . . ?
C37 C35 C36 109.0(6) . . ?
C38 C35 C36 109.0(6) . . ?
C37 C35 P3 115.4(4) . . ?
C38 C35 P3 111.0(4) . . ?
C36 C35 P3 101.6(4) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C40 C39 C42 107.9(6) . . ?
C40 C39 C41 108.7(6) . . ?
C42 C39 C41 110.3(6) . . ?
C40 C39 P3 113.7(4) . . ?
C42 C39 P3 107.7(4) . . ?
C41 C39 P3 108.6(4) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C29 C27 C30 111.9(7) . . ?
C29 C27 C28 108.8(6) . . ?
C30 C27 C28 110.4(6) . . ?
C29 C27 P4 106.2(5) . . ?
C30 C27 P4 108.2(4) . . ?
C28 C27 P4 111.3(5) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C15 C14 C17 108.8(6) . . ?
C15 C14 C16 109.8(6) . . ?
C17 C14 C16 109.9(6) . . ?
C15 C14 P1 102.8(4) . . ?
C17 C14 P1 110.6(5) . . ?
C16 C14 P1 114.7(4) . . ?
C34 C31 C32 108.9(6) . . ?
C34 C31 C33 111.7(6) . . ?
C32 C31 C33 106.7(6) . . ?
C34 C31 P4 110.8(5) . . ?
C32 C31 P4 104.2(4) . . ?
C33 C31 P4 114.0(5) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C37 H37A 120.0 . . ?
C35 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_refine_diff_density_max         1.719
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.147

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.000 884.6 127.2
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_complex_5b
_database_code_depnum_ccdc_archive 'CCDC 1482628'
loop_
_audit_author_name
_audit_author_address
'Yupeng Pan  and Kuo-Wei Huang'
;King Abdullah University of Science and Technology (KAUST)
Saudi Arabia
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H 40 Ir N 3O 2 P2 '
_chemical_formula_sum            'C22 H 40 Ir N 3O 2 P2 '
_chemical_formula_weight         616.73

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   44.5757(9)
_cell_length_b                   8.22300(10)
_cell_length_c                   33.2828(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.629(2)
_cell_angle_gamma                90.00
_cell_volume                     11560.5(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10148
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             10400
_exptl_absorpt_coefficient_mu    4.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80147
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10148
_reflns_number_gt                9347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0523P)²+132.4278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10148
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.165656(5) 0.27446(3) 0.279909(6) 0.02769(8) Uani 1 1 d . . .
Ir2 Ir 0.081768(5) 0.20588(3) 0.986814(6) 0.02716(8) Uani 1 1 d . . .
O1 O 0.16802(13) 0.0938(7) 0.20352(15) 0.0698(17) Uani 1 1 d . . .
P3 P 0.12602(3) 0.09854(17) 1.03565(4) 0.0241(3) Uani 1 1 d . . .
P1 P 0.21119(3) 0.17256(18) 0.32770(5) 0.0308(3) Uani 1 1 d . . .
P4 P 0.04347(3) 0.27522(18) 0.92462(5) 0.0300(3) Uani 1 1 d . . .
P2 P 0.11887(3) 0.41153(16) 0.24957(4) 0.0246(3) Uani 1 1 d . . .
N4 N 0.09870(9) 0.0746(5) 0.94558(13) 0.0228(9) Uani 1 1 d . . .
C23 C 0.08276(12) 0.0743(7) 0.90308(16) 0.0275(11) Uani 1 1 d . . .
N6 N 0.14129(10) -0.0102(6) 1.00339(13) 0.0295(10) Uani 1 1 d . . .
N5 N 0.05604(11) 0.1689(7) 0.89005(14) 0.0374(12) Uani 1 1 d . . .
H5 H 0.0455 0.1739 0.8635 0.045 Uiso 1 1 calc R . .
C25 C 0.12028(13) -0.1077(7) 0.89129(17) 0.0338(13) Uani 1 1 d . . .
H25 H 0.1275 -0.1699 0.8729 0.041 Uiso 1 1 calc R . .
C27 C 0.12588(11) -0.0157(7) 0.96106(16) 0.0255(11) Uani 1 1 d . . .
C36 C 0.00267(14) 0.1933(8) 0.9170(2) 0.0422(15) Uani 1 1 d . . .
C26 C 0.13683(13) -0.1095(7) 0.93376(17) 0.0319(12) Uani 1 1 d . . .
H26 H 0.1550 -0.1721 0.9442 0.038 Uiso 1 1 calc R . .
C24 C 0.09315(13) -0.0159(7) 0.87515(17) 0.0333(13) Uani 1 1 d . . .
H24 H 0.0822 -0.0148 0.8462 0.040 Uiso 1 1 calc R . .
C31 C 0.14800(15) -0.1400(10) 1.1008(2) 0.0512(18) Uani 1 1 d . . .
H31A H 0.1421 -0.2374 1.1123 0.077 Uiso 1 1 calc R . .
H31B H 0.1589 -0.0681 1.1235 0.077 Uiso 1 1 calc R . .
H31C H 0.1617 -0.1672 1.0846 0.077 Uiso 1 1 calc R . .
C28 C 0.11858(13) -0.0570(7) 1.07245(17) 0.0327(12) Uani 1 1 d . . .
C32 C 0.15787(14) 0.2479(8) 1.0623(2) 0.0387(14) Uani 1 1 d . . .
C38 C -0.0109(3) 0.276(2) 0.9477(5) 0.147(7) Uani 1 1 d . . .
H38A H -0.0276 0.2106 0.9515 0.221 Uiso 1 1 calc R . .
H38B H -0.0191 0.3806 0.9368 0.221 Uiso 1 1 calc R . .
H38C H 0.0055 0.2894 0.9745 0.221 Uiso 1 1 calc R . .
C37 C -0.01930(18) 0.2061(15) 0.8721(3) 0.095(4) Uani 1 1 d . . .
H37A H -0.0080 0.1799 0.8528 0.142 Uiso 1 1 calc R . .
H37B H -0.0273 0.3151 0.8668 0.142 Uiso 1 1 calc R . .
H37C H -0.0366 0.1316 0.8680 0.142 Uiso 1 1 calc R . .
C35 C 0.1470(2) 0.3569(13) 1.0916(4) 0.099(4) Uani 1 1 d . . .
H35A H 0.1622 0.4422 1.1022 0.148 Uiso 1 1 calc R . .
H35B H 0.1451 0.2940 1.1150 0.148 Uiso 1 1 calc R . .
H35C H 0.1268 0.4036 1.0764 0.148 Uiso 1 1 calc R . .
C34 C 0.18900(18) 0.1732(11) 1.0874(4) 0.088(3) Uani 1 1 d . . .
H34A H 0.1960 0.1011 1.0696 0.132 Uiso 1 1 calc R . .
H34B H 0.1864 0.1133 1.1109 0.132 Uiso 1 1 calc R . .
H34C H 0.2044 0.2575 1.0979 0.132 Uiso 1 1 calc R . .
C30 C 0.10002(18) 0.0175(10) 1.0994(2) 0.0563(19) Uani 1 1 d . . .
H30A H 0.0942 -0.0665 1.1155 0.085 Uiso 1 1 calc R . .
H30B H 0.0813 0.0690 1.0812 0.085 Uiso 1 1 calc R . .
H30C H 0.1129 0.0968 1.1183 0.085 Uiso 1 1 calc R . .
C29 C 0.0976(2) -0.1848(9) 1.0434(3) 0.065(2) Uani 1 1 d . . .
H29A H 0.1100 -0.2478 1.0303 0.098 Uiso 1 1 calc R . .
H29B H 0.0807 -0.1317 1.0220 0.098 Uiso 1 1 calc R . .
H29C H 0.0888 -0.2551 1.0598 0.098 Uiso 1 1 calc R . .
N1 N 0.16383(10) 0.4006(5) 0.33310(13) 0.0247(9) Uani 1 1 d . . .
N3 N 0.11750(10) 0.5227(6) 0.29134(13) 0.0312(10) Uani 1 1 d . . .
H3 H 0.1027 0.5933 0.2879 0.037 Uiso 1 1 calc R . .
N2 N 0.21107(11) 0.2748(6) 0.37179(15) 0.0359(11) Uani 1 1 d . . .
C1 C 0.13957(12) 0.5037(6) 0.33092(16) 0.0267(11) Uani 1 1 d . . .
C6 C 0.24929(15) 0.2295(8) 0.3198(2) 0.0438(16) Uani 1 1 d . . .
C14 C 0.11865(13) 0.5683(7) 0.20864(17) 0.0315(12) Uani 1 1 d . . .
C18 C 0.08183(13) 0.2851(7) 0.23511(19) 0.0326(13) Uani 1 1 d . . .
C2 C 0.13728(14) 0.5855(7) 0.36608(17) 0.0336(13) Uani 1 1 d . . .
H2 H 0.1203 0.6543 0.3641 0.040 Uiso 1 1 calc R . .
C5 C 0.18728(12) 0.3785(7) 0.37094(16) 0.0297(12) Uani 1 1 d . . .
C4 C 0.18599(14) 0.4605(8) 0.40716(18) 0.0388(14) Uani 1 1 d . . .
H4 H 0.2019 0.4466 0.4330 0.047 Uiso 1 1 calc R . .
C10 C 0.20996(15) -0.0440(8) 0.3424(2) 0.0480(16) Uani 1 1 d . . .
C3 C 0.16080(15) 0.5620(8) 0.40399(18) 0.0420(15) Uani 1 1 d . . .
H3A H 0.1597 0.6159 0.4280 0.050 Uiso 1 1 calc R . .
O2 O 0.05723(13) 0.3908(8) 1.04690(17) 0.0768(18) Uani 1 1 d . . .
C40 C 0.04334(16) 0.4903(8) 0.9078(2) 0.0473(16) Uani 1 1 d . . .
C15 C 0.0958(2) 0.7043(10) 0.2065(3) 0.069(2) Uani 1 1 d . . .
H15A H 0.0971 0.7819 0.1855 0.104 Uiso 1 1 calc R . .
H15B H 0.1010 0.7566 0.2336 0.104 Uiso 1 1 calc R . .
H15C H 0.0747 0.6615 0.1989 0.104 Uiso 1 1 calc R . .
C21 C 0.08293(19) 0.1954(11) 0.2759(3) 0.069(2) Uani 1 1 d . . .
H21A H 0.0799 0.2717 0.2961 0.104 Uiso 1 1 calc R . .
H21B H 0.1031 0.1433 0.2876 0.104 Uiso 1 1 calc R . .
H21C H 0.0665 0.1149 0.2696 0.104 Uiso 1 1 calc R . .
C20 C 0.05161(14) 0.3854(9) 0.2216(3) 0.059(2) Uani 1 1 d . . .
H20A H 0.0501 0.4431 0.1960 0.088 Uiso 1 1 calc R . .
H20B H 0.0519 0.4618 0.2436 0.088 Uiso 1 1 calc R . .
H20C H 0.0337 0.3147 0.2168 0.088 Uiso 1 1 calc R . .
C8 C 0.27886(14) 0.1552(10) 0.3527(2) 0.0572(19) Uani 1 1 d . . .
H8A H 0.2976 0.1924 0.3472 0.086 Uiso 1 1 calc R . .
H8B H 0.2778 0.0387 0.3508 0.086 Uiso 1 1 calc R . .
H8C H 0.2796 0.1884 0.3807 0.086 Uiso 1 1 calc R . .
C7 C 0.25173(18) 0.4151(9) 0.3233(3) 0.063(2) Uani 1 1 d . . .
H7A H 0.2699 0.4512 0.3162 0.095 Uiso 1 1 calc R . .
H7B H 0.2539 0.4472 0.3518 0.095 Uiso 1 1 calc R . .
H7C H 0.2330 0.4631 0.3042 0.095 Uiso 1 1 calc R . .
C19 C 0.0822(2) 0.1625(10) 0.2008(3) 0.071(2) Uani 1 1 d . . .
H19A H 0.0652 0.0859 0.1972 0.106 Uiso 1 1 calc R . .
H19B H 0.1020 0.1058 0.2091 0.106 Uiso 1 1 calc R . .
H19C H 0.0794 0.2186 0.1746 0.106 Uiso 1 1 calc R . .
C13 C 0.2178(2) -0.1539(9) 0.3099(3) 0.077(3) Uani 1 1 d . . .
H13A H 0.2132 -0.2649 0.3147 0.116 Uiso 1 1 calc R . .
H13B H 0.2399 -0.1437 0.3128 0.116 Uiso 1 1 calc R . .
H13C H 0.2053 -0.1220 0.2818 0.116 Uiso 1 1 calc R . .
C17 C 0.1515(2) 0.6401(12) 0.2203(4) 0.095(4) Uani 1 1 d . . .
H17A H 0.1524 0.7167 0.1989 0.142 Uiso 1 1 calc R . .
H17B H 0.1666 0.5548 0.2221 0.142 Uiso 1 1 calc R . .
H17C H 0.1563 0.6943 0.2471 0.142 Uiso 1 1 calc R . .
C9 C 0.24883(18) 0.1803(13) 0.2753(3) 0.071(2) Uani 1 1 d . . .
H9A H 0.2322 0.2377 0.2546 0.106 Uiso 1 1 calc R . .
H9B H 0.2452 0.0654 0.2716 0.106 Uiso 1 1 calc R . .
H9C H 0.2688 0.2071 0.2717 0.106 Uiso 1 1 calc R . .
C12 C 0.2318(2) -0.0868(10) 0.3868(3) 0.077(3) Uani 1 1 d . . .
H12A H 0.2274 -0.0167 0.4072 0.116 Uiso 1 1 calc R . .
H12B H 0.2535 -0.0727 0.3879 0.116 Uiso 1 1 calc R . .
H12C H 0.2284 -0.1979 0.3931 0.116 Uiso 1 1 calc R . .
C16 C 0.1109(3) 0.4895(11) 0.1655(3) 0.099(4) Uani 1 1 d . . .
H16A H 0.0897 0.4473 0.1573 0.149 Uiso 1 1 calc R . .
H16B H 0.1255 0.4023 0.1668 0.149 Uiso 1 1 calc R . .
H16C H 0.1125 0.5688 0.1452 0.149 Uiso 1 1 calc R . .
C11 C 0.1759(2) -0.0803(12) 0.3409(4) 0.096(4) Uani 1 1 d . . .
H11A H 0.1617 -0.0567 0.3131 0.144 Uiso 1 1 calc R . .
H11B H 0.1706 -0.0139 0.3614 0.144 Uiso 1 1 calc R . .
H11C H 0.1741 -0.1929 0.3474 0.144 Uiso 1 1 calc R . .
C33 C 0.1630(3) 0.3488(15) 1.0276(3) 0.106(4) Uani 1 1 d . . .
H33A H 0.1776 0.4352 1.0397 0.159 Uiso 1 1 calc R . .
H33B H 0.1432 0.3939 1.0104 0.159 Uiso 1 1 calc R . .
H33C H 0.1716 0.2818 1.0103 0.159 Uiso 1 1 calc R . .
C41 C 0.0237(3) 0.5268(11) 0.8630(3) 0.102(4) Uani 1 1 d . . .
H41A H 0.0258 0.6397 0.8570 0.152 Uiso 1 1 calc R . .
H41B H 0.0019 0.5031 0.8593 0.152 Uiso 1 1 calc R . .
H41C H 0.0308 0.4611 0.8439 0.152 Uiso 1 1 calc R . .
C39 C 0.0064(2) 0.0177(12) 0.9277(4) 0.121(5) Uani 1 1 d . . .
H39A H 0.0241 0.0028 0.9530 0.182 Uiso 1 1 calc R . .
H39B H 0.0101 -0.0410 0.9047 0.182 Uiso 1 1 calc R . .
H39C H -0.0125 -0.0223 0.9322 0.182 Uiso 1 1 calc R . .
C42 C 0.0345(4) 0.5991(12) 0.9390(4) 0.151(7) Uani 1 1 d . . .
H42A H 0.0469 0.5699 0.9674 0.226 Uiso 1 1 calc R . .
H42B H 0.0124 0.5859 0.9356 0.226 Uiso 1 1 calc R . .
H42C H 0.0386 0.7105 0.9338 0.226 Uiso 1 1 calc R . .
C43 C 0.0770(2) 0.5344(16) 0.9143(6) 0.175(9) Uani 1 1 d . . .
H43A H 0.0830 0.4959 0.8908 0.263 Uiso 1 1 calc R . .
H43B H 0.0903 0.4851 0.9400 0.263 Uiso 1 1 calc R . .
H43C H 0.0793 0.6504 0.9164 0.263 Uiso 1 1 calc R . .
C22 C 0.16675(15) 0.1630(8) 0.23256(19) 0.0430(16) Uani 1 1 d . . .
C44 C 0.06707(15) 0.3190(8) 1.02382(19) 0.0426(15) 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 C22 1.837(6) . ?
Ir1 N1 2.076(4) . ?
Ir1 P1 2.3000(14) . ?
Ir1 P2 2.3008(13) . ?
Ir2 C44 1.824(6) . ?
Ir2 N4 2.069(4) . ?
Ir2 P3 2.2942(13) . ?
Ir2 P4 2.2950(14) . ?
O1 C22 1.139(7) . ?
P3 N6 1.698(4) . ?
P3 C32 1.872(6) . ?
P3 C28 1.872(6) . ?
P1 N2 1.693(5) . ?
P1 C10 1.852(7) . ?
P1 C6 1.860(7) . ?
P4 N5 1.677(5) . ?
P4 C40 1.855(7) . ?
P4 C36 1.879(6) . ?
P2 N3 1.681(4) . ?
P2 C14 1.873(6) . ?
P2 C18 1.879(6) . ?
N4 C23 1.365(6) . ?
N4 C27 1.374(6) . ?
C23 N5 1.372(7) . ?
C23 C24 1.379(8) . ?
N6 C27 1.357(6) . ?
C25 C26 1.370(8) . ?
C25 C24 1.381(8) . ?
C27 C26 1.393(7) . ?
C36 C39 1.484(11) . ?
C36 C38 1.506(12) . ?
C36 C37 1.506(10) . ?
C31 C28 1.512(8) . ?
C28 C29 1.528(9) . ?
C28 C30 1.529(8) . ?
C32 C33 1.498(11) . ?
C32 C34 1.504(10) . ?
C32 C35 1.516(10) . ?
N1 C1 1.358(7) . ?
N1 C5 1.368(7) . ?
N3 C1 1.378(7) . ?
N2 C5 1.354(7) . ?
C1 C2 1.382(7) . ?
C6 C7 1.532(10) . ?
C6 C9 1.528(10) . ?
C6 C8 1.546(9) . ?
C14 C15 1.500(9) . ?
C14 C16 1.510(9) . ?
C14 C17 1.509(10) . ?
C18 C20 1.520(8) . ?
C18 C19 1.527(9) . ?
C18 C21 1.532(9) . ?
C2 C3 1.372(8) . ?
C5 C4 1.398(8) . ?
C4 C3 1.376(9) . ?
C10 C11 1.531(10) . ?
C10 C13 1.534(11) . ?
C10 C12 1.529(10) . ?
O2 C44 1.160(7) . ?
C40 C43 1.490(12) . ?
C40 C41 1.500(10) . ?
C40 C42 1.515(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
C22 Ir1 N1 179.3(2) . . ?
C22 Ir1 P1 98.75(19) . . ?
N1 Ir1 P1 81.87(12) . . ?
C22 Ir1 P2 97.85(19) . . ?
N1 Ir1 P2 81.53(12) . . ?
P1 Ir1 P2 163.33(5) . . ?
C44 Ir2 N4 179.0(2) . . ?
C44 Ir2 P3 97.51(19) . . ?
N4 Ir2 P3 81.71(11) . . ?
C44 Ir2 P4 99.11(19) . . ?
N4 Ir2 P4 81.68(11) . . ?
P3 Ir2 P4 163.36(5) . . ?
N6 P3 C32 104.4(3) . . ?
N6 P3 C28 104.1(3) . . ?
C32 P3 C28 113.9(3) . . ?
N6 P3 Ir2 100.51(15) . . ?
C32 P3 Ir2 115.7(2) . . ?
C28 P3 Ir2 115.75(18) . . ?
N2 P1 C10 103.9(3) . . ?
N2 P1 C6 104.7(3) . . ?
C10 P1 C6 112.6(3) . . ?
N2 P1 Ir1 99.90(17) . . ?
C10 P1 Ir1 116.0(2) . . ?
C6 P1 Ir1 117.0(2) . . ?
N5 P4 C40 105.1(3) . . ?
N5 P4 C36 104.0(3) . . ?
C40 P4 C36 113.0(3) . . ?
N5 P4 Ir2 100.02(16) . . ?
C40 P4 Ir2 116.0(2) . . ?
C36 P4 Ir2 116.2(2) . . ?
N3 P2 C14 103.5(2) . . ?
N3 P2 C18 104.6(3) . . ?
C14 P2 C18 113.2(3) . . ?
N3 P2 Ir1 99.83(16) . . ?
C14 P2 Ir1 116.73(18) . . ?
C18 P2 Ir1 116.13(18) . . ?
C23 N4 C27 119.5(4) . . ?
C23 N4 Ir2 120.6(3) . . ?
C27 N4 Ir2 119.9(3) . . ?
N4 C23 N5 116.0(5) . . ?
N4 C23 C24 121.6(5) . . ?
N5 C23 C24 122.4(5) . . ?
C27 N6 P3 120.1(3) . . ?
C23 N5 P4 121.7(4) . . ?
C26 C25 C24 121.6(5) . . ?
N6 C27 N4 117.7(4) . . ?
N6 C27 C26 122.0(5) . . ?
N4 C27 C26 120.4(5) . . ?
C39 C36 C38 108.4(10) . . ?
C39 C36 C37 107.1(8) . . ?
C38 C36 C37 111.6(8) . . ?
C39 C36 P4 106.6(5) . . ?
C38 C36 P4 109.1(6) . . ?
C37 C36 P4 113.8(5) . . ?
C25 C26 C27 118.8(5) . . ?
C23 C24 C25 118.2(5) . . ?
C31 C28 C29 108.6(6) . . ?
C31 C28 C30 109.8(5) . . ?
C29 C28 C30 108.0(6) . . ?
C31 C28 P3 114.7(4) . . ?
C29 C28 P3 104.9(4) . . ?
C30 C28 P3 110.6(4) . . ?
C33 C32 C34 108.3(8) . . ?
C33 C32 C35 109.2(8) . . ?
C34 C32 C35 108.1(7) . . ?
C33 C32 P3 106.2(5) . . ?
C34 C32 P3 114.9(5) . . ?
C35 C32 P3 110.1(5) . . ?
C1 N1 C5 119.6(4) . . ?
C1 N1 Ir1 120.9(3) . . ?
C5 N1 Ir1 119.5(4) . . ?
C1 N3 P2 121.7(4) . . ?
C5 N2 P1 120.9(4) . . ?
N1 C1 N3 115.8(4) . . ?
N1 C1 C2 122.1(5) . . ?
N3 C1 C2 122.1(5) . . ?
C7 C6 C9 108.5(7) . . ?
C7 C6 C8 108.4(6) . . ?
C9 C6 C8 109.1(6) . . ?
C7 C6 P1 106.6(5) . . ?
C9 C6 P1 109.9(5) . . ?
C8 C6 P1 114.2(5) . . ?
C15 C14 C16 109.2(7) . . ?
C15 C14 C17 108.0(7) . . ?
C16 C14 C17 108.7(7) . . ?
C15 C14 P2 113.2(4) . . ?
C16 C14 P2 110.0(4) . . ?
C17 C14 P2 107.6(5) . . ?
C20 C18 C19 110.9(6) . . ?
C20 C18 C21 107.3(6) . . ?
C19 C18 C21 109.8(6) . . ?
C20 C18 P2 113.5(4) . . ?
C19 C18 P2 109.9(5) . . ?
C21 C18 P2 105.2(4) . . ?
C3 C2 C1 117.9(5) . . ?
N2 C5 N1 117.8(5) . . ?
N2 C5 C4 122.2(5) . . ?
N1 C5 C4 120.0(5) . . ?
C3 C4 C5 118.9(5) . . ?
C11 C10 C13 108.1(7) . . ?
C11 C10 C12 107.8(7) . . ?
C13 C10 C12 109.1(6) . . ?
C11 C10 P1 106.9(5) . . ?
C13 C10 P1 110.3(6) . . ?
C12 C10 P1 114.4(5) . . ?
C2 C3 C4 121.4(5) . . ?
C43 C40 C41 109.7(9) . . ?
C43 C40 C42 103.1(11) . . ?
C41 C40 C42 111.5(8) . . ?
C43 C40 P4 106.4(6) . . ?
C41 C40 P4 115.8(6) . . ?
C42 C40 P4 109.4(6) . . ?
O1 C22 Ir1 178.7(6) . . ?
O2 C44 Ir2 178.9(6) . . ?


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 0.721 0.000 274.2 -3.5
2 0.750 0.221 0.000 274.2 -3.5
3 0.036 0.332 0.122 22.7 -0.7
4 0.536 0.832 0.122 22.7 -0.7
5 0.500 0.400 0.251 248.1 -2.6
6 1.000 -0.100 0.251 248.1 -2.6
7 0.205 0.349 0.188 21.3 -1.0
8 0.705 0.849 0.188 21.3 -1.0
9 0.295 0.849 0.312 21.3 -2.0
10 0.795 0.349 0.312 21.3 -2.0
11 0.462 0.844 0.380 21.0 -0.5
12 0.962 0.344 0.380 21.0 -0.5
13 0.250 0.459 0.500 274.2 -4.0
14 0.750 -0.041 0.500 274.2 -4.0
15 0.036 0.668 0.622 22.2 -0.6
16 0.536 0.168 0.622 22.2 -0.6
17 0.500 0.600 0.751 249.1 -3.2
18 1.000 1.100 0.751 249.1 -3.2
19 0.205 0.651 0.688 21.3 -1.3
20 0.705 0.151 0.688 21.3 -1.3
21 0.295 0.151 0.812 21.3 -1.3
22 0.795 0.651 0.812 21.3 -1.3
23 0.462 0.156 0.880 20.4 -0.3
24 0.962 0.656 0.880 20.4 -0.3
_platon_squeeze_details          
;
;



_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.016
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1914804'
loop_
_audit_author_name
_audit_author_address
'Yupeng Pan  and Kuo-Wei Huang'
;King Abdullah University of Science and Technology (KAUST)
Saudi Arabia
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H84 Ir2 N6 O0 P4'
_chemical_formula_weight         1181.51

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'
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'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   30.0076(19)
_cell_length_b                   12.9046(7)
_cell_length_c                   26.2920(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.263(4)
_cell_angle_gamma                90
_cell_volume                     10048.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8919
_cell_measurement_theta_min      4.25
_cell_measurement_theta_max      50.0

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    11.555
_shelx_estimated_absorpt_T_min   0.195
_shelx_estimated_absorpt_T_max   0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_T_max  0.143
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            171661
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_max         79.483
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10839
_reflns_number_gt                9859
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0376P)²+889.2285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10839
_refine_ls_number_parameters     527
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.191
_refine_ls_shift/su_mean         0.006

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 0.34139(2) 0.87395(3) 0.34899(2) 0.02591(12) Uani 1 1 d D . . . .
Ir2 Ir 0.39457(2) 0.36816(3) 0.61341(2) 0.02669(12) Uani 1 1 d D . . . .
P1 P 0.34328(8) 0.69993(18) 0.36182(9) 0.0237(5) Uani 1 1 d D . . . .
P2 P 0.35421(8) 1.04835(17) 0.35867(10) 0.0239(5) Uani 1 1 d D . . . .
P4 P 0.40327(8) 0.54324(18) 0.60610(9) 0.0231(5) Uani 1 1 d D . . . .
P3 P 0.39310(10) 0.19514(18) 0.59806(10) 0.0294(5) Uani 1 1 d D . . . .
N6 N 0.4159(3) 0.3734(6) 0.5427(3) 0.0227(16) Uani 1 1 d . . . . .
N3 N 0.3902(3) 0.8722(6) 0.4143(3) 0.0259(18) Uani 1 1 d . . . . .
N5 N 0.4229(3) 0.5565(6) 0.5497(3) 0.0258(17) Uani 1 1 d . . . . .
N4 N 0.4065(3) 0.1950(6) 0.5376(3) 0.0274(17) Uani 1 1 d . . . . .
H4A H 0.405084 0.136662 0.520063 0.033 Uiso 1 1 calc R U . . .
N1 N 0.3845(2) 0.6930(6) 0.4152(3) 0.0249(17) Uani 1 1 d . . . . .
H1A H 0.393126 0.632096 0.428284 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4196(3) 0.2849(7) 0.5155(4) 0.0234(19) Uani 1 1 d . . . . .
N2 N 0.3938(3) 1.0569(6) 0.4124(3) 0.0264(17) Uani 1 1 d . . . . .
C1 C 0.4079(3) 0.9668(7) 0.4344(4) 0.0233(19) Uani 1 1 d . . . . .
C3 C 0.4555(3) 0.8711(8) 0.5007(4) 0.028(2) Uani 1 1 d . . . . .
H3A H 0.478264 0.870227 0.530317 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4043(3) 0.7820(7) 0.4378(4) 0.0230(18) Uani 1 1 d . . . . .
C39 C 0.4492(3) 0.6065(9) 0.6525(4) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.4424(3) 0.9638(7) 0.4783(4) 0.0242(19) Uani 1 1 d . . . . .
H2A H 0.456325 1.026166 0.491886 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4269(3) 0.4701(7) 0.5233(3) 0.0213(18) Uani 1 1 d . . . . .
C24 C 0.4468(3) 0.3800(8) 0.4499(4) 0.0263(19) Uani 1 1 d . . . . .
H24 H 0.457715 0.381704 0.417880 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3837(4) 1.1107(8) 0.3083(4) 0.030(2) Uani 1 1 d . . . . .
C31 C 0.4392(4) 0.1194(8) 0.6378(4) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.3673(4) 0.6170(8) 0.3134(4) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.4364(3) 0.7771(8) 0.4815(4) 0.028(2) Uani 1 1 d . . . . .
H4B H 0.445215 0.712959 0.497861 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3493(4) 0.6207(8) 0.5980(4) 0.030(2) Uani 1 1 d . . . . .
C18 C 0.3060(3) 1.1276(9) 0.3738(4) 0.033(2) Uani 1 1 d . . . . .
C11 C 0.2835(3) 0.7136(8) 0.4273(4) 0.032(2) Uani 1 1 d . . . . .
H11A H 0.256957 0.689188 0.441224 0.048 Uiso 1 1 calc R U . . .
H11B H 0.277589 0.783119 0.412777 0.048 Uiso 1 1 calc R U . . .
H11C H 0.309603 0.715894 0.454932 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3382(4) 0.1257(8) 0.5894(4) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.4439(3) 0.4710(7) 0.4761(4) 0.0252(19) Uani 1 1 d . . . . .
H23 H 0.453364 0.534238 0.462722 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4343(3) 0.2849(8) 0.4686(4) 0.027(2) Uani 1 1 d . . . . .
H25 H 0.435788 0.222676 0.449660 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2933(3) 0.6391(8) 0.3848(4) 0.028(2) Uani 1 1 d . . . . .
C38 C 0.3257(4) 0.6061(8) 0.6448(4) 0.034(2) Uani 1 1 d . . . . .
H38A H 0.343237 0.640576 0.674751 0.051 Uiso 1 1 calc R U . . .
H38B H 0.323350 0.532005 0.652034 0.051 Uiso 1 1 calc R U . . .
H38C H 0.295407 0.636485 0.637714 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4653(3) 0.7098(8) 0.6331(5) 0.037(3) Uani 1 1 d . . . . .
H40A H 0.493216 0.731247 0.655233 0.055 Uiso 1 1 calc R U . . .
H40B H 0.442023 0.762698 0.633943 0.055 Uiso 1 1 calc R U . . .
H40C H 0.471001 0.701345 0.597643 0.055 Uiso 1 1 calc R U . . .
C42 C 0.4885(3) 0.5291(9) 0.6594(5) 0.035(2) Uani 1 1 d . . . . .
H42A H 0.495436 0.509551 0.625532 0.053 Uiso 1 1 calc R U . . .
H42B H 0.480005 0.467199 0.677200 0.053 Uiso 1 1 calc R U . . .
H42C H 0.515086 0.561207 0.679858 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4834(4) 0.1679(10) 0.6260(6) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.509258 0.135215 0.647707 0.076 Uiso 1 1 calc R U . . .
H34B H 0.483501 0.242401 0.633209 0.076 Uiso 1 1 calc R U . . .
H34C H 0.485676 0.156784 0.589643 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3024(3) 0.5309(8) 0.4070(5) 0.034(2) Uani 1 1 d . . . . .
H12A H 0.277022 0.508821 0.423575 0.051 Uiso 1 1 calc R U . . .
H12B H 0.330130 0.531631 0.432416 0.051 Uiso 1 1 calc R U . . .
H12C H 0.305974 0.482601 0.379138 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3381(4) 0.0210(9) 0.5610(5) 0.042(3) Uani 1 1 d . . . . .
H28A H 0.356226 -0.029344 0.583436 0.064 Uiso 1 1 calc R U . . .
H28B H 0.351110 0.030263 0.529433 0.064 Uiso 1 1 calc R U . . .
H28C H 0.307082 -0.004384 0.552265 0.064 Uiso 1 1 calc R U . . .
C37 C 0.3196(4) 0.5682(10) 0.5514(4) 0.038(3) Uani 1 1 d . . . . .
H37A H 0.289543 0.599853 0.545888 0.057 Uiso 1 1 calc R U . . .
H37B H 0.316939 0.494045 0.558374 0.057 Uiso 1 1 calc R U . . .
H37C H 0.333635 0.577533 0.520550 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4106(4) 0.6707(10) 0.3047(5) 0.046(3) Uani 1 1 d . . . . .
H7A H 0.432924 0.667082 0.336223 0.069 Uiso 1 1 calc R U . . .
H7B H 0.404176 0.743382 0.295533 0.069 Uiso 1 1 calc R U . . .
H7C H 0.422607 0.636086 0.276549 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3962(5) 1.2244(9) 0.3202(5) 0.044(3) Uani 1 1 d . . . . .
H17A H 0.408343 1.231683 0.356935 0.066 Uiso 1 1 calc R U . . .
H17B H 0.369232 1.267753 0.311664 0.066 Uiso 1 1 calc R U . . .
H17C H 0.419031 1.246288 0.299666 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3044(4) 0.1982(9) 0.5553(5) 0.040(3) Uani 1 1 d . . . . .
H30A H 0.316416 0.216199 0.523918 0.061 Uiso 1 1 calc R U . . .
H30B H 0.300039 0.261507 0.574482 0.061 Uiso 1 1 calc R U . . .
H30C H 0.275367 0.162599 0.545953 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3199(4) 1.2314(9) 0.3983(6) 0.046(3) Uani 1 1 d . . . . .
H20A H 0.329136 1.277781 0.372365 0.069 Uiso 1 1 calc R U . . .
H20B H 0.345217 1.221547 0.426456 0.069 Uiso 1 1 calc R U . . .
H20C H 0.294343 1.261972 0.411892 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3778(5) 0.5075(9) 0.3298(5) 0.044(3) Uani 1 1 d . . . . .
H9A H 0.399956 0.478767 0.310088 0.066 Uiso 1 1 calc R U . . .
H9B H 0.350070 0.466032 0.323463 0.066 Uiso 1 1 calc R U . . .
H9C H 0.390164 0.505824 0.366657 0.066 Uiso 1 1 calc R U . . .
C33 C 0.4375(5) 0.1379(11) 0.6950(5) 0.051(3) Uani 1 1 d . . . . .
H33A H 0.408095 0.115899 0.702757 0.076 Uiso 1 1 calc R U . . .
H33B H 0.441897 0.211826 0.702774 0.076 Uiso 1 1 calc R U . . .
H33C H 0.461474 0.097897 0.715944 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2530(4) 0.6393(11) 0.3410(5) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.258115 0.588582 0.314793 0.065 Uiso 1 1 calc R U . . .
H13B H 0.249560 0.708487 0.325407 0.065 Uiso 1 1 calc R U . . .
H13C H 0.225500 0.621125 0.354628 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3544(4) 1.1016(10) 0.2553(4) 0.044(3) Uani 1 1 d . . . . .
H16A H 0.370706 1.130395 0.229056 0.065 Uiso 1 1 calc R U . . .
H16B H 0.326229 1.140157 0.255117 0.065 Uiso 1 1 calc R U . . .
H16C H 0.347462 1.028527 0.247577 0.065 Uiso 1 1 calc R U . . .
C36 C 0.3557(4) 0.7337(9) 0.5861(6) 0.044(3) Uani 1 1 d . . . . .
H36A H 0.326101 0.766300 0.575555 0.066 Uiso 1 1 calc R U . . .
H36B H 0.373452 0.739548 0.558034 0.066 Uiso 1 1 calc R U . . .
H36C H 0.371547 0.768663 0.616812 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3340(5) 0.6194(12) 0.2623(5) 0.052(3) Uani 1 1 d . . . . .
H8A H 0.348095 0.587699 0.234988 0.078 Uiso 1 1 calc R U . . .
H8B H 0.325919 0.691370 0.253089 0.078 Uiso 1 1 calc R U . . .
H8C H 0.306640 0.580637 0.266260 0.078 Uiso 1 1 calc R U . . .
C29 C 0.3218(4) 0.1111(10) 0.6414(5) 0.044(3) Uani 1 1 d . . . . .
H29A H 0.290873 0.084188 0.635510 0.066 Uiso 1 1 calc R U . . .
H29B H 0.322498 0.177873 0.659250 0.066 Uiso 1 1 calc R U . . .
H29C H 0.341644 0.061907 0.662575 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2859(5) 1.0623(11) 0.4141(5) 0.050(3) Uani 1 1 d . . . . .
H19A H 0.310295 1.039490 0.441181 0.075 Uiso 1 1 calc R U . . .
H19B H 0.270401 1.001683 0.397232 0.075 Uiso 1 1 calc R U . . .
H19C H 0.264396 1.104581 0.429422 0.075 Uiso 1 1 calc R U . . .
C41 C 0.4339(4) 0.6216(11) 0.7051(4) 0.046(3) Uani 1 1 d . . . . .
H41A H 0.459829 0.641882 0.730739 0.069 Uiso 1 1 calc R U . . .
H41B H 0.421230 0.556597 0.715755 0.069 Uiso 1 1 calc R U . . .
H41C H 0.410819 0.676003 0.702326 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4270(4) 1.0488(10) 0.3098(6) 0.052(3) Uani 1 1 d . . . . .
H15A H 0.445392 1.079870 0.286183 0.078 Uiso 1 1 calc R U . . .
H15B H 0.419625 0.977126 0.299320 0.078 Uiso 1 1 calc R U . . .
H15C H 0.444042 1.049396 0.344917 0.078 Uiso 1 1 calc R U . . .
C21 C 0.2694(4) 1.1409(12) 0.3265(5) 0.055(4) Uani 1 1 d . . . . .
H21A H 0.242057 1.169246 0.337181 0.082 Uiso 1 1 calc R U . . .
H21B H 0.262555 1.073482 0.309922 0.082 Uiso 1 1 calc R U . . .
H21C H 0.280157 1.188534 0.302070 0.082 Uiso 1 1 calc R U . . .
C32 C 0.4407(4) 0.0060(9) 0.6272(5) 0.045(3) Uani 1 1 d . . . . .
H32A H 0.468589 -0.023456 0.646289 0.068 Uiso 1 1 calc R U . . .
H32B H 0.439933 -0.005175 0.590207 0.068 Uiso 1 1 calc R U . . .
H32C H 0.414612 -0.027969 0.638150 0.068 Uiso 1 1 calc R U . . .
H1 H 0.335(3) 0.8739(9) 0.2886(3) 0.04(3) Uiso 1 1 d D . . . .
H2 H 0.300(3) 0.8800(11) 0.306(4) 0.08(5) Uiso 1 1 d D . . . .
H3 H 0.362(3) 0.3712(10) 0.654(3) 0.05(4) Uiso 1 1 d D . . . .
H4 H 0.407(3) 0.3640(9) 0.6739(3) 0.05(4) Uiso 1 1 d 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 H1 1.569(9) . ?
Ir1 N3 2.070(7) . ?
Ir1 P1 2.270(2) . ?
Ir1 P2 2.291(2) . ?
Ir1 H1 1.569(9) . ?
Ir1 H2 1.550(8) . ?
Ir2 N6 2.062(8) . ?
Ir2 P3 2.268(2) . ?
Ir2 P4 2.286(2) . ?
Ir2 H3 1.555(8) . ?
Ir2 H4 1.574(9) . ?
P1 N1 1.717(8) . ?
P1 C10 1.877(10) . ?
P1 C6 1.892(11) . ?
P2 N2 1.697(8) . ?
P2 C18 1.866(10) . ?
P2 C14 1.887(11) . ?
P4 N5 1.691(8) . ?
P4 C39 1.874(11) . ?
P4 C35 1.887(10) . ?
P3 N4 1.702(9) . ?
P3 C27 1.857(11) . ?
P3 C31 1.870(11) . ?
N6 C26 1.362(11) . ?
N6 C22 1.408(11) . ?
N3 C5 1.353(11) . ?
N3 C1 1.401(11) . ?
N5 C22 1.328(12) . ?
N4 C26 1.382(12) . ?
N4 H4A 0.8800 . ?
N1 C5 1.383(12) . ?
N1 H1A 0.8800 . ?
C26 C25 1.374(14) . ?
N2 C1 1.336(12) . ?
C1 C2 1.421(13) . ?
C3 C4 1.400(13) . ?
C3 C2 1.364(13) . ?
C3 H3A 0.9500 . ?
C5 C4 1.377(13) . ?
C39 C40 1.534(15) . ?
C39 C41 1.537(15) . ?
C39 C42 1.533(14) . ?
C2 H2A 0.9500 . ?
C22 C23 1.416(13) . ?
C24 C23 1.372(14) . ?
C24 C25 1.396(14) . ?
C24 H24 0.9500 . ?
C14 C16 1.529(15) . ?
C14 C15 1.522(16) . ?
C14 C17 1.534(15) . ?
C31 C32 1.493(15) . ?
C31 C33 1.529(16) . ?
C31 C34 1.544(16) . ?
C6 C9 1.496(15) . ?
C6 C7 1.522(15) . ?
C6 C8 1.543(15) . ?
C4 H4B 0.9500 . ?
C35 C36 1.511(15) . ?
C35 C38 1.526(15) . ?
C35 C37 1.549(15) . ?
C18 C20 1.515(15) . ?
C18 C21 1.531(15) . ?
C18 C19 1.550(17) . ?
C11 C10 1.537(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 C28 1.543(15) . ?
C27 C29 1.537(16) . ?
C27 C30 1.554(16) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C10 C12 1.520(14) . ?
C10 C13 1.531(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
H1 Ir1 N3 143(4) . . ?
H1 Ir1 P1 98.4(5) . . ?
N3 Ir1 P1 82.4(2) . . ?
H1 Ir1 P2 96.0(4) . . ?
N3 Ir1 P2 80.5(2) . . ?
P1 Ir1 P2 162.89(9) . . ?
H1 Ir1 H1 0.0(9) . . ?
N3 Ir1 H1 143(4) . . ?
P1 Ir1 H1 98.4(5) . . ?
P2 Ir1 H1 96.0(4) . . ?
H1 Ir1 H2 46(6) . . ?
N3 Ir1 H2 171(5) . . ?
P1 Ir1 H2 99.0(4) . . ?
P2 Ir1 H2 97.7(4) . . ?
H1 Ir1 H2 46(6) . . ?
N6 Ir2 P3 82.6(2) . . ?
N6 Ir2 P4 80.5(2) . . ?
P3 Ir2 P4 163.17(9) . . ?
N6 Ir2 H3 159(4) . . ?
P3 Ir2 H3 98.6(4) . . ?
P4 Ir2 H3 97.2(4) . . ?
N6 Ir2 H4 149(4) . . ?
P3 Ir2 H4 98.1(5) . . ?
P4 Ir2 H4 96.2(5) . . ?
H3 Ir2 H4 52(5) . . ?
N1 P1 C10 102.8(4) . . ?
N1 P1 C6 102.6(4) . . ?
C10 P1 C6 113.0(5) . . ?
N1 P1 Ir1 99.8(3) . . ?
C10 P1 Ir1 117.3(3) . . ?
C6 P1 Ir1 117.6(3) . . ?
N2 P2 C18 104.4(4) . . ?
N2 P2 C14 102.3(4) . . ?
C18 P2 C14 112.5(5) . . ?
N2 P2 Ir1 103.8(3) . . ?
C18 P2 Ir1 116.1(4) . . ?
C14 P2 Ir1 115.5(3) . . ?
N5 P4 C39 101.8(4) . . ?
N5 P4 C35 105.2(4) . . ?
C39 P4 C35 111.7(5) . . ?
N5 P4 Ir2 103.6(3) . . ?
C39 P4 Ir2 117.2(4) . . ?
C35 P4 Ir2 115.2(3) . . ?
N4 P3 C27 102.9(5) . . ?
N4 P3 C31 104.9(5) . . ?
C27 P3 C31 112.2(5) . . ?
N4 P3 Ir2 99.6(3) . . ?
C27 P3 Ir2 119.2(4) . . ?
C31 P3 Ir2 115.1(3) . . ?
C26 N6 C22 120.6(8) . . ?
C26 N6 Ir2 120.6(6) . . ?
C22 N6 Ir2 118.8(6) . . ?
C5 N3 C1 120.4(8) . . ?
C5 N3 Ir1 121.0(6) . . ?
C1 N3 Ir1 118.5(6) . . ?
C22 N5 P4 116.5(7) . . ?
C26 N4 P3 121.2(7) . . ?
C26 N4 H4A 119.4 . . ?
P3 N4 H4A 119.4 . . ?
C5 N1 P1 120.7(6) . . ?
C5 N1 H1A 119.6 . . ?
P1 N1 H1A 119.6 . . ?
N6 C26 N4 115.5(8) . . ?
N6 C26 C25 122.4(9) . . ?
N4 C26 C25 122.1(8) . . ?
C1 N2 P2 115.7(6) . . ?
C2 C1 N2 120.9(8) . . ?
C2 C1 N3 117.7(8) . . ?
N2 C1 N3 121.4(8) . . ?
C4 C3 C2 122.1(9) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
N3 C5 N1 115.9(8) . . ?
N3 C5 C4 123.1(8) . . ?
N1 C5 C4 121.0(8) . . ?
C40 C39 C41 110.2(10) . . ?
C40 C39 C42 109.1(8) . . ?
C41 C39 C42 108.2(9) . . ?
C40 C39 P4 113.6(8) . . ?
C41 C39 P4 110.3(8) . . ?
C42 C39 P4 105.3(7) . . ?
C1 C2 C3 119.8(9) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
N5 C22 N6 120.5(8) . . ?
N5 C22 C23 121.8(8) . . ?
N6 C22 C23 117.6(8) . . ?
C23 C24 C25 122.1(9) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C16 C14 C15 110.3(10) . . ?
C16 C14 C17 110.2(9) . . ?
C15 C14 C17 108.5(10) . . ?
C16 C14 P2 110.0(8) . . ?
C15 C14 P2 104.7(8) . . ?
C17 C14 P2 113.0(8) . . ?
C32 C31 C33 110.1(10) . . ?
C32 C31 C34 107.8(10) . . ?
C33 C31 C34 107.4(10) . . ?
C32 C31 P3 116.7(8) . . ?
C33 C31 P3 109.2(8) . . ?
C34 C31 P3 105.0(7) . . ?
C9 C6 C7 109.2(10) . . ?
C9 C6 C8 110.3(10) . . ?
C7 C6 C8 108.0(10) . . ?
C9 C6 P1 115.2(8) . . ?
C7 C6 P1 105.8(7) . . ?
C8 C6 P1 108.1(8) . . ?
C3 C4 C5 116.8(9) . . ?
C3 C4 H4B 121.6 . . ?
C5 C4 H4B 121.6 . . ?
C36 C35 C38 112.2(9) . . ?
C36 C35 C37 109.5(10) . . ?
C38 C35 C37 107.6(9) . . ?
C36 C35 P4 113.5(7) . . ?
C38 C35 P4 110.2(7) . . ?
C37 C35 P4 103.4(7) . . ?
C20 C18 C21 111.0(10) . . ?
C20 C18 C19 107.5(10) . . ?
C21 C18 C19 108.0(10) . . ?
C20 C18 P2 113.9(8) . . ?
C21 C18 P2 111.6(8) . . ?
C19 C18 P2 104.3(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C27 C29 110.3(10) . . ?
C28 C27 C30 107.4(9) . . ?
C29 C27 C30 108.3(9) . . ?
C28 C27 P3 114.4(8) . . ?
C29 C27 P3 110.7(8) . . ?
C30 C27 P3 105.3(7) . . ?
C24 C23 C22 119.7(9) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C26 C25 C24 117.4(9) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
C12 C10 C13 111.2(9) . . ?
C12 C10 C11 109.9(9) . . ?
C13 C10 C11 109.0(9) . . ?
C12 C10 P1 113.8(7) . . ?
C13 C10 P1 109.4(7) . . ?
C11 C10 P1 103.3(7) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C39 P4 N5 C22 124.6(8) . . . . ?
C35 P4 N5 C22 -118.7(8) . . . . ?
Ir2 P4 N5 C22 2.5(8) . . . . ?
C27 P3 N4 C26 130.7(8) . . . . ?
C31 P3 N4 C26 -111.7(8) . . . . ?
Ir2 P3 N4 C26 7.6(8) . . . . ?
C10 P1 N1 C5 -118.9(8) . . . . ?
C6 P1 N1 C5 123.6(8) . . . . ?
Ir1 P1 N1 C5 2.3(8) . . . . ?
C22 N6 C26 N4 -178.0(8) . . . . ?
Ir2 N6 C26 N4 2.5(11) . . . . ?
C22 N6 C26 C25 0.4(14) . . . . ?
Ir2 N6 C26 C25 -179.1(7) . . . . ?
P3 N4 C26 N6 -7.3(12) . . . . ?
P3 N4 C26 C25 174.3(8) . . . . ?
C18 P2 N2 C1 123.2(8) . . . . ?
C14 P2 N2 C1 -119.3(8) . . . . ?
Ir1 P2 N2 C1 1.1(8) . . . . ?
P2 N2 C1 C2 177.1(7) . . . . ?
P2 N2 C1 N3 -0.9(13) . . . . ?
C5 N3 C1 C2 3.3(14) . . . . ?
Ir1 N3 C1 C2 -177.9(7) . . . . ?
C5 N3 C1 N2 -178.6(9) . . . . ?
Ir1 N3 C1 N2 0.2(13) . . . . ?
C1 N3 C5 N1 179.5(9) . . . . ?
Ir1 N3 C5 N1 0.7(12) . . . . ?
C1 N3 C5 C4 -0.8(15) . . . . ?
Ir1 N3 C5 C4 -179.6(8) . . . . ?
P1 N1 C5 N3 -2.2(12) . . . . ?
P1 N1 C5 C4 178.1(8) . . . . ?
N5 P4 C39 C40 44.9(8) . . . . ?
C35 P4 C39 C40 -66.9(8) . . . . ?
Ir2 P4 C39 C40 157.0(6) . . . . ?
N5 P4 C39 C41 169.2(8) . . . . ?
C35 P4 C39 C41 57.3(9) . . . . ?
Ir2 P4 C39 C41 -78.7(8) . . . . ?
N5 P4 C39 C42 -74.3(8) . . . . ?
C35 P4 C39 C42 173.8(7) . . . . ?
Ir2 P4 C39 C42 37.8(8) . . . . ?
N2 C1 C2 C3 178.6(10) . . . . ?
N3 C1 C2 C3 -3.3(14) . . . . ?
C4 C3 C2 C1 1.0(16) . . . . ?
P4 N5 C22 N6 -1.3(12) . . . . ?
P4 N5 C22 C23 -178.5(7) . . . . ?
C26 N6 C22 N5 179.5(9) . . . . ?
Ir2 N6 C22 N5 -0.9(12) . . . . ?
C26 N6 C22 C23 -3.2(13) . . . . ?
Ir2 N6 C22 C23 176.4(7) . . . . ?
N2 P2 C14 C16 175.0(8) . . . . ?
C18 P2 C14 C16 -73.5(9) . . . . ?
Ir1 P2 C14 C16 63.0(8) . . . . ?
N2 P2 C14 C15 56.5(9) . . . . ?
C18 P2 C14 C15 168.0(8) . . . . ?
Ir1 P2 C14 C15 -55.5(9) . . . . ?
N2 P2 C14 C17 -61.4(9) . . . . ?
C18 P2 C14 C17 50.1(10) . . . . ?
Ir1 P2 C14 C17 -173.4(7) . . . . ?
N4 P3 C31 C32 -68.9(10) . . . . ?
C27 P3 C31 C32 42.1(10) . . . . ?
Ir2 P3 C31 C32 -177.2(8) . . . . ?
N4 P3 C31 C33 165.4(8) . . . . ?
C27 P3 C31 C33 -83.6(9) . . . . ?
Ir2 P3 C31 C33 57.1(9) . . . . ?
N4 P3 C31 C34 50.4(9) . . . . ?
C27 P3 C31 C34 161.4(8) . . . . ?
Ir2 P3 C31 C34 -57.9(9) . . . . ?
N1 P1 C6 C9 58.0(9) . . . . ?
C10 P1 C6 C9 -52.0(10) . . . . ?
Ir1 P1 C6 C9 166.3(8) . . . . ?
N1 P1 C6 C7 -62.7(8) . . . . ?
C10 P1 C6 C7 -172.7(8) . . . . ?
Ir1 P1 C6 C7 45.6(9) . . . . ?
N1 P1 C6 C8 -178.1(8) . . . . ?
C10 P1 C6 C8 71.9(9) . . . . ?
Ir1 P1 C6 C8 -69.8(9) . . . . ?
C2 C3 C4 C5 1.5(16) . . . . ?
N3 C5 C4 C3 -1.6(16) . . . . ?
N1 C5 C4 C3 178.1(9) . . . . ?
N5 P4 C35 C36 -58.7(9) . . . . ?
C39 P4 C35 C36 50.9(10) . . . . ?
Ir2 P4 C35 C36 -172.1(7) . . . . ?
N5 P4 C35 C38 174.5(7) . . . . ?
C39 P4 C35 C38 -75.9(8) . . . . ?
Ir2 P4 C35 C38 61.1(8) . . . . ?
N5 P4 C35 C37 59.7(8) . . . . ?
C39 P4 C35 C37 169.4(7) . . . . ?
Ir2 P4 C35 C37 -53.6(7) . . . . ?
N2 P2 C18 C20 45.5(10) . . . . ?
C14 P2 C18 C20 -64.7(10) . . . . ?
Ir1 P2 C18 C20 159.1(8) . . . . ?
N2 P2 C18 C21 172.2(9) . . . . ?
C14 P2 C18 C21 62.1(10) . . . . ?
Ir1 P2 C18 C21 -74.1(10) . . . . ?
N2 P2 C18 C19 -71.4(8) . . . . ?
C14 P2 C18 C19 178.4(7) . . . . ?
Ir1 P2 C18 C19 42.2(8) . . . . ?
N4 P3 C27 C28 50.7(9) . . . . ?
C31 P3 C27 C28 -61.6(10) . . . . ?
Ir2 P3 C27 C28 159.6(7) . . . . ?
N4 P3 C27 C29 176.1(8) . . . . ?
C31 P3 C27 C29 63.8(9) . . . . ?
Ir2 P3 C27 C29 -75.0(9) . . . . ?
N4 P3 C27 C30 -67.0(8) . . . . ?
C31 P3 C27 C30 -179.3(7) . . . . ?
Ir2 P3 C27 C30 41.9(8) . . . . ?
C25 C24 C23 C22 -1.4(15) . . . . ?
N5 C22 C23 C24 -179.1(9) . . . . ?
N6 C22 C23 C24 3.6(14) . . . . ?
N6 C26 C25 C24 1.9(15) . . . . ?
N4 C26 C25 C24 -179.8(9) . . . . ?
C23 C24 C25 C26 -1.4(15) . . . . ?
N1 P1 C10 C12 -55.0(8) . . . . ?
C6 P1 C10 C12 54.9(9) . . . . ?
Ir1 P1 C10 C12 -163.3(6) . . . . ?
N1 P1 C10 C13 180.0(8) . . . . ?
C6 P1 C10 C13 -70.2(9) . . . . ?
Ir1 P1 C10 C13 71.6(8) . . . . ?
N1 P1 C10 C11 64.1(7) . . . . ?
C6 P1 C10 C11 173.9(6) . . . . ?
Ir1 P1 C10 C11 -44.3(7) . . . . ?

_refine_diff_density_max         3.062
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.214

