# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2081545'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H35 Cl Ir N6 O2 P'
_chemical_formula_weight         938.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.401(15)
_cell_length_b                   9.181(6)
_cell_length_c                   21.597(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.98(3)
_cell_angle_gamma                90
_cell_volume                     3749(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    136(2)
_cell_measurement_reflns_used    2860
_cell_measurement_theta_min      2.417
_cell_measurement_theta_max      27.527

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.723
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      136(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38605
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8573
_reflns_number_gt                6889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.3208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8573
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1644(4) 0.3322(7) 0.6530(3) 0.0219(14) Uani 1 1 d . . . . .
C2 C 0.1411(4) 0.2492(7) 0.7031(3) 0.0225(14) Uani 1 1 d . . . . .
C3 C 0.1097(5) 0.3239(10) 0.7455(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.106337 0.427072 0.743147 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0830(7) 0.2501(11) 0.7915(5) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.061627 0.302844 0.820082 0.077 Uiso 1 1 calc R U . . .
C5 C 0.0878(6) 0.0988(11) 0.7954(5) 0.054(3) Uani 1 1 d . . . . .
H5 H 0.070165 0.047672 0.826849 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1187(5) 0.0237(9) 0.7529(4) 0.0363(19) Uani 1 1 d . . . . .
H6 H 0.121719 -0.079524 0.755068 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1451(4) 0.0969(8) 0.7075(4) 0.0254(16) Uani 1 1 d . . . . .
H7 H 0.166297 0.043583 0.678945 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1263(4) 0.6788(7) 0.5834(3) 0.0191(14) Uani 1 1 d . . . . .
C9 C 0.0604(4) 0.7144(8) 0.5968(4) 0.0270(16) Uani 1 1 d . . . . .
H9 H 0.034148 0.644236 0.614267 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0350(4) 0.8549(8) 0.5837(4) 0.0280(16) Uani 1 1 d . . . . .
H10 H -0.009823 0.880576 0.591363 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0733(4) 0.9568(8) 0.5600(4) 0.0309(17) Uani 1 1 d . . . . .
H11 H 0.055552 1.053170 0.552531 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1373(4) 0.9215(7) 0.5468(4) 0.0253(16) Uani 1 1 d . . . . .
H12 H 0.163601 0.992895 0.530130 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1633(4) 0.7807(7) 0.5579(3) 0.0214(14) Uani 1 1 d . . . . .
H13 H 0.206863 0.755050 0.547726 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2866(4) 0.3566(7) 0.4444(3) 0.0184(14) Uani 1 1 d . . . . .
C15 C 0.3290(4) 0.2900(7) 0.4036(4) 0.0234(15) Uani 1 1 d . . . . .
C16 C 0.3951(4) 0.2270(8) 0.4296(4) 0.0282(16) Uani 1 1 d . . . . .
H16 H 0.411845 0.222502 0.474369 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4363(5) 0.1709(9) 0.3897(4) 0.0351(19) Uani 1 1 d . . . . .
H17 H 0.481093 0.128676 0.407261 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4112(5) 0.1773(8) 0.3244(4) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.438936 0.137583 0.297366 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3466(5) 0.2405(8) 0.2978(4) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.330220 0.245805 0.252944 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3062(4) 0.2960(8) 0.3378(3) 0.0273(16) Uani 1 1 d . . . . .
H20 H 0.261739 0.339317 0.319821 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1605(4) 0.6363(8) 0.4301(3) 0.0228(15) Uani 1 1 d . . . . .
C22 C 0.0904(4) 0.6291(8) 0.4356(4) 0.0266(16) Uani 1 1 d . . . . .
H22 H 0.076246 0.556634 0.461591 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0410(4) 0.7285(8) 0.4028(4) 0.0326(18) Uani 1 1 d . . . . .
H23 H -0.007154 0.722377 0.405271 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0631(5) 0.8367(9) 0.3665(4) 0.044(2) Uani 1 1 d . . . . .
H24 H 0.029921 0.904960 0.344005 0.053 Uiso 1 1 calc R U . . .
C25 C 0.1327(5) 0.8447(9) 0.3632(4) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.147712 0.920020 0.339077 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1822(4) 0.7428(8) 0.3951(4) 0.0288(16) Uani 1 1 d . . . . .
H26 H 0.230309 0.748263 0.392304 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3096(4) 0.6644(7) 0.6624(3) 0.0205(14) Uani 1 1 d . . . . .
C28 C 0.3170(4) 0.8144(8) 0.6667(3) 0.0299(17) Uani 1 1 d . . . . .
H28 H 0.330220 0.867370 0.633445 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3051(5) 0.8875(9) 0.7197(4) 0.0343(19) Uani 1 1 d . . . . .
H29 H 0.308808 0.990650 0.721720 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2879(4) 0.8125(9) 0.7694(4) 0.0345(19) Uani 1 1 d . . . . .
H30 H 0.280429 0.863408 0.805570 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2817(5) 0.6638(9) 0.7661(4) 0.0353(19) Uani 1 1 d . . . . .
H31 H 0.270574 0.611083 0.800482 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2918(4) 0.5894(7) 0.7121(4) 0.0254(16) Uani 1 1 d . . . . .
H32 H 0.286405 0.486605 0.709596 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3978(4) 0.4411(7) 0.6347(3) 0.0208(14) Uani 1 1 d . . . . .
C34 C 0.4593(4) 0.5174(8) 0.6636(3) 0.0238(15) Uani 1 1 d . . . . .
H34 H 0.459575 0.620824 0.662955 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5201(4) 0.4416(8) 0.6933(4) 0.0291(17) Uani 1 1 d . . . . .
H35 H 0.562282 0.493355 0.711164 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5189(4) 0.2923(8) 0.6968(4) 0.0295(17) Uani 1 1 d . . . . .
H36 H 0.559809 0.241213 0.718563 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4581(4) 0.2156(8) 0.6685(4) 0.0283(16) Uani 1 1 d . . . . .
H37 H 0.458279 0.112115 0.669631 0.034 Uiso 1 1 calc R U . . .
C38 C 0.3970(4) 0.2896(7) 0.6384(3) 0.0224(14) Uani 1 1 d . . . . .
H38 H 0.355061 0.237046 0.620540 0.027 Uiso 1 1 calc R U . . .
C39 C 0.3561(4) 0.6559(7) 0.5389(3) 0.0206(14) Uani 1 1 d . . . . .
C40 C 0.4032(4) 0.5842(7) 0.5083(4) 0.0254(16) Uani 1 1 d . . . . .
H40 H 0.419109 0.489018 0.521563 0.030 Uiso 1 1 calc R U . . .
C41 C 0.4267(5) 0.6498(9) 0.4592(4) 0.0336(18) Uani 1 1 d . . . . .
H41 H 0.456442 0.597294 0.437668 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4074(4) 0.7905(9) 0.4413(4) 0.0333(18) Uani 1 1 d . . . . .
H42 H 0.425777 0.836714 0.409113 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3611(4) 0.8644(8) 0.4705(4) 0.0321(18) Uani 1 1 d . . . . .
H43 H 0.346751 0.960627 0.457534 0.038 Uiso 1 1 calc R U . . .
C44 C 0.3354(4) 0.7977(7) 0.5191(3) 0.0243(15) Uani 1 1 d . . . . .
H44 H 0.303599 0.849032 0.538775 0.029 Uiso 1 1 calc R U . . .
Cl1 Cl 0.11795(10) 0.28909(18) 0.49518(8) 0.0262(4) Uani 1 1 d . . . . .
Ir1 Ir 0.21912(2) 0.42355(2) 0.54694(2) 0.01547(11) Uani 1 1 d . . . . .
N1 N 0.2148(3) 0.2935(6) 0.6226(3) 0.0205(12) Uani 1 1 d . . . . .
N2 N 0.1346(3) 0.4667(6) 0.6395(3) 0.0199(12) Uani 1 1 d . . . . .
N3 N 0.1553(3) 0.5360(6) 0.5942(3) 0.0199(12) Uani 1 1 d . . . . .
N4 N 0.2768(3) 0.2983(6) 0.4996(3) 0.0199(12) Uani 1 1 d . . . . .
N5 N 0.2463(3) 0.4752(6) 0.4222(3) 0.0211(12) Uani 1 1 d . . . . .
N6 N 0.2100(3) 0.5276(6) 0.4603(2) 0.0187(12) Uani 1 1 d . . . . .
O1 O 0.2491(3) 0.1770(5) 0.6367(2) 0.0267(11) Uani 1 1 d . . . . .
O2 O 0.3020(3) 0.1744(5) 0.5172(2) 0.0282(12) Uani 1 1 d . . . . .
P1 P 0.32091(10) 0.54981(17) 0.59618(8) 0.0165(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.345(9) . ?
C1 N2 1.367(9) . ?
C1 C2 1.473(9) . ?
C2 C3 1.390(11) . ?
C2 C7 1.403(9) . ?
C3 C4 1.394(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.368(9) . ?
C8 C9 1.412(10) . ?
C8 N3 1.425(8) . ?
C9 C10 1.387(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N4 1.358(8) . ?
C14 N5 1.364(9) . ?
C14 C15 1.467(9) . ?
C15 C20 1.391(10) . ?
C15 C16 1.402(11) . ?
C16 C17 1.398(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.359(10) . ?
C21 C22 1.393(10) . ?
C21 N6 1.436(9) . ?
C22 C23 1.395(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.382(10) . ?
C27 C28 1.386(10) . ?
C27 P1 1.828(7) . ?
C28 C29 1.390(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.404(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.394(9) . ?
C33 C34 1.404(10) . ?
C33 P1 1.831(7) . ?
C34 C35 1.395(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(10) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.400(9) . ?
C39 C40 1.405(10) . ?
C39 P1 1.824(7) . ?
C40 C41 1.383(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Cl1 Ir1 2.375(2) . ?
Ir1 N4 2.033(6) . ?
Ir1 N1 2.040(6) . ?
Ir1 N3 2.052(6) . ?
Ir1 N6 2.072(5) . ?
Ir1 P1 2.331(2) . ?
N1 O1 1.260(7) . ?
N2 N3 1.302(8) . ?
N4 O2 1.262(7) . ?
N5 N6 1.290(8) . ?

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 C1 N2 116.9(6) . . ?
N1 C1 C2 126.8(6) . . ?
N2 C1 C2 116.1(6) . . ?
C3 C2 C7 118.2(7) . . ?
C3 C2 C1 118.7(7) . . ?
C7 C2 C1 122.9(7) . . ?
C2 C3 C4 121.2(9) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.2(9) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 120.9(8) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.7(8) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C13 C8 C9 120.4(6) . . ?
C13 C8 N3 118.1(6) . . ?
C9 C8 N3 121.5(6) . . ?
C10 C9 C8 118.1(7) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 C9 121.0(7) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.7(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.6(7) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.2(7) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N4 C14 N5 116.2(6) . . ?
N4 C14 C15 124.8(6) . . ?
N5 C14 C15 118.4(6) . . ?
C20 C15 C16 118.5(7) . . ?
C20 C15 C14 120.3(7) . . ?
C16 C15 C14 121.1(7) . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.5(8) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 118.8(7) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C15 121.8(8) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C26 C21 C22 120.8(7) . . ?
C26 C21 N6 119.6(7) . . ?
C22 C21 N6 119.6(7) . . ?
C21 C22 C23 119.8(8) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.3(8) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 119.9(8) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.8(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.2(8) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C32 C27 C28 118.8(7) . . ?
C32 C27 P1 114.5(5) . . ?
C28 C27 P1 126.6(6) . . ?
C27 C28 C29 120.1(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.9(8) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.5(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.9(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.6(7) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C38 C33 C34 119.4(6) . . ?
C38 C33 P1 123.5(5) . . ?
C34 C33 P1 117.0(5) . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.3(7) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.4(7) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 119.6(7) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C44 C39 C40 117.7(6) . . ?
C44 C39 P1 125.3(5) . . ?
C40 C39 P1 116.8(5) . . ?
C41 C40 C39 121.2(7) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 120.6(7) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.7(7) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C44 120.2(7) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 120.6(7) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
N4 Ir1 N1 101.4(2) . . ?
N4 Ir1 N3 175.4(2) . . ?
N1 Ir1 N3 76.0(2) . . ?
N4 Ir1 N6 75.6(2) . . ?
N1 Ir1 N6 169.1(2) . . ?
N3 Ir1 N6 106.2(2) . . ?
N4 Ir1 P1 90.28(17) . . ?
N1 Ir1 P1 96.24(17) . . ?
N3 Ir1 P1 93.82(18) . . ?
N6 Ir1 P1 94.26(17) . . ?
N4 Ir1 Cl1 87.68(17) . . ?
N1 Ir1 Cl1 83.94(17) . . ?
N3 Ir1 Cl1 88.21(18) . . ?
N6 Ir1 Cl1 85.47(17) . . ?
P1 Ir1 Cl1 177.95(6) . . ?
O1 N1 C1 120.6(6) . . ?
O1 N1 Ir1 125.2(4) . . ?
C1 N1 Ir1 113.7(5) . . ?
N3 N2 C1 114.6(6) . . ?
N2 N3 C8 113.3(6) . . ?
N2 N3 Ir1 116.7(4) . . ?
C8 N3 Ir1 129.9(4) . . ?
O2 N4 C14 119.9(6) . . ?
O2 N4 Ir1 125.3(4) . . ?
C14 N4 Ir1 114.8(4) . . ?
N6 N5 C14 115.2(6) . . ?
N5 N6 C21 112.0(5) . . ?
N5 N6 Ir1 117.1(4) . . ?
C21 N6 Ir1 130.1(4) . . ?
C39 P1 C27 110.6(3) . . ?
C39 P1 C33 102.0(3) . . ?
C27 P1 C33 100.7(3) . . ?
C39 P1 Ir1 111.3(2) . . ?
C27 P1 Ir1 113.9(2) . . ?
C33 P1 Ir1 117.1(2) . . ?

_refine_diff_density_max         3.342
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.231

####################################################################### 
# 
# 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 1864292'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2022-06-09 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            'C55 H46 Cl2 Ir N3 O P2'
_chemical_formula_weight         1089.99

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   36.7741(7)
_cell_length_b                   11.0140(2)
_cell_length_c                   23.7863(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9634.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1260
_cell_measurement_theta_min      1.109
_cell_measurement_theta_max      27.608

_exptl_crystal_description       parallelopiped
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             4368
_exptl_transmission_factor_min   0.493
_exptl_transmission_factor_max   0.741
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.992
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11161
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.107
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11161
_reflns_number_gt                7887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+38.1473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11161
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.002

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
C50 C 0.0690(4) 0.3097(8) 0.3011(6) 0.164(6) Uiso 1 1 d G . . . .
H50A H 0.0537 0.2587 0.3213 0.197 Uiso 1 1 calc R U . . .
C51 C 0.1019(4) 0.3469(12) 0.3244(4) 0.173(7) Uani 1 1 d G . . . .
H51A H 0.1085 0.3208 0.3602 0.207 Uiso 1 1 calc R U . . .
C52 C 0.1248(2) 0.4230(11) 0.2942(7) 0.183(7) Uani 1 1 d G . . . .
H52A H 0.1468 0.4479 0.3098 0.219 Uiso 1 1 calc R U . . .
C53 C 0.1150(4) 0.4620(8) 0.2408(7) 0.169(6) Uani 1 1 d G . . . .
H53A H 0.1303 0.5129 0.2206 0.203 Uiso 1 1 calc R U . . .
C54 C 0.0821(5) 0.4248(12) 0.2175(3) 0.167(6) Uani 1 1 d G . . . .
H54A H 0.0755 0.4509 0.1817 0.200 Uiso 1 1 calc R U . . .
C55 C 0.0592(3) 0.3486(12) 0.2477(6) 0.175(7) Uani 1 1 d G . . . .
H55A H 0.0372 0.3238 0.2321 0.210 Uiso 1 1 calc R U . . .
Ir1 Ir 0.12524(2) 0.86026(2) 0.08921(2) 0.03649(7) Uani 1 1 d . . . . .
Cl1 Cl 0.13017(4) 0.64802(13) 0.10475(7) 0.0513(3) Uani 1 1 d . . . . .
Cl2 Cl 0.09172(4) 0.82419(14) 0.00423(6) 0.0509(4) Uani 1 1 d . . . . .
P1 P 0.17829(3) 0.85381(12) 0.03107(6) 0.0348(3) Uani 1 1 d . . . . .
P2 P 0.06841(4) 0.85894(14) 0.13833(6) 0.0394(3) Uani 1 1 d . . . . .
N1 N 0.15486(11) 0.8892(4) 0.15899(19) 0.0427(11) Uani 1 1 d . . . . .
N2 N 0.14604(12) 1.0892(4) 0.1370(2) 0.0442(11) Uani 1 1 d . . . . .
N3 N 0.12711(11) 1.0494(4) 0.09432(19) 0.0401(10) Uani 1 1 d . . . . .
O1 O 0.16712(12) 0.8074(4) 0.19055(19) 0.0622(12) Uani 1 1 d . . . . .
C1 C 0.16113(14) 1.0062(5) 0.1708(2) 0.0413(13) Uani 1 1 d . . . . .
C2 C 0.18372(17) 1.0481(6) 0.2189(2) 0.0524(15) Uani 1 1 d . . . . .
C3 C 0.21585(18) 0.9891(7) 0.2333(3) 0.0679(19) Uani 1 1 d . . . . .
H3A H 0.2224 0.9184 0.2144 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2378(2) 1.0332(8) 0.2746(3) 0.082(2) Uani 1 1 d . . . . .
H4A H 0.2590 0.9920 0.2838 0.098 Uiso 1 1 calc R U . . .
C5 C 0.2289(2) 1.1381(8) 0.3028(3) 0.089(3) Uani 1 1 d . . . . .
H5A H 0.2443 1.1694 0.3302 0.107 Uiso 1 1 calc R U . . .
C6 C 0.1969(2) 1.1958(8) 0.2898(3) 0.085(2) Uani 1 1 d . . . . .
H6A H 0.1902 1.2656 0.3092 0.102 Uiso 1 1 calc R U . . .
C7 C 0.17433(19) 1.1503(6) 0.2477(3) 0.0642(18) Uani 1 1 d . . . . .
H7A H 0.1527 1.1900 0.2393 0.077 Uiso 1 1 calc R U . . .
C8 C 0.11240(14) 1.1459(5) 0.0614(2) 0.0425(12) Uani 1 1 d . . . . .
C9 C 0.11640(18) 1.2674(6) 0.0776(3) 0.0637(19) Uani 1 1 d . . . . .
H9A H 0.1291 1.2861 0.1104 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1020(2) 1.3580(6) 0.0463(3) 0.076(2) Uani 1 1 d . . . . .
H10A H 0.1053 1.4382 0.0575 0.091 Uiso 1 1 calc R U . . .
C11 C 0.08280(19) 1.3332(7) -0.0018(3) 0.070(2) Uani 1 1 d . . . . .
H11A H 0.0732 1.3957 -0.0235 0.084 Uiso 1 1 calc R U . . .
C12 C 0.07814(19) 1.2154(6) -0.0170(3) 0.0628(18) Uani 1 1 d . . . . .
H12A H 0.0645 1.1978 -0.0488 0.075 Uiso 1 1 calc R U . . .
C13 C 0.09325(17) 1.1199(6) 0.0138(3) 0.0536(15) Uani 1 1 d . . . . .
H13A H 0.0903 1.0400 0.0020 0.064 Uiso 1 1 calc R U . . .
C14 C 0.18540(14) 0.7212(5) -0.0154(2) 0.0395(12) Uani 1 1 d . . . . .
C15 C 0.21889(16) 0.7115(5) -0.0419(2) 0.0499(14) Uani 1 1 d . . . . .
H15A H 0.2366 0.7703 -0.0357 0.060 Uiso 1 1 calc R U . . .
C16 C 0.22605(17) 0.6160(6) -0.0772(3) 0.0564(17) Uani 1 1 d . . . . .
H16A H 0.2485 0.6111 -0.0949 0.068 Uiso 1 1 calc R U . . .
C17 C 0.20073(19) 0.5282(6) -0.0866(3) 0.0607(17) Uani 1 1 d . . . . .
H17A H 0.2058 0.4634 -0.1105 0.073 Uiso 1 1 calc R U . . .
C18 C 0.16762(19) 0.5371(6) -0.0604(3) 0.0645(18) Uani 1 1 d . . . . .
H18A H 0.1501 0.4776 -0.0666 0.077 Uiso 1 1 calc R U . . .
C19 C 0.15981(17) 0.6330(6) -0.0248(3) 0.0552(15) Uani 1 1 d . . . . .
H19A H 0.1372 0.6376 -0.0074 0.066 Uiso 1 1 calc R U . . .
C20 C 0.17946(13) 0.9823(5) -0.0172(2) 0.0401(12) Uani 1 1 d . . . . .
C21 C 0.18613(14) 1.0996(5) 0.0027(3) 0.0444(13) Uani 1 1 d . . . . .
H21A H 0.1919 1.1113 0.0404 0.053 Uiso 1 1 calc R U . . .
C22 C 0.18430(16) 1.1978(6) -0.0328(3) 0.0570(17) Uani 1 1 d . . . . .
H22A H 0.1890 1.2755 -0.0193 0.068 Uiso 1 1 calc R U . . .
C23 C 0.17546(18) 1.1806(7) -0.0886(3) 0.068(2) Uani 1 1 d . . . . .
H23A H 0.1740 1.2471 -0.1125 0.082 Uiso 1 1 calc R U . . .
C24 C 0.16873(18) 1.0662(7) -0.1091(3) 0.0647(18) Uani 1 1 d . . . . .
H24A H 0.1630 1.0553 -0.1468 0.078 Uiso 1 1 calc R U . . .
C25 C 0.17051(15) 0.9669(6) -0.0732(3) 0.0501(15) Uani 1 1 d . . . . .
H25A H 0.1657 0.8896 -0.0870 0.060 Uiso 1 1 calc R U . . .
C26 C 0.22130(13) 0.8552(5) 0.0694(2) 0.0370(11) Uani 1 1 d . . . . .
C27 C 0.24966(15) 0.9352(6) 0.0598(3) 0.0512(14) Uani 1 1 d . . . . .
H27A H 0.2470 0.9972 0.0336 0.061 Uiso 1 1 calc R U . . .
C28 C 0.28175(16) 0.9234(7) 0.0890(3) 0.0628(17) Uani 1 1 d . . . . .
H28A H 0.3006 0.9783 0.0831 0.075 Uiso 1 1 calc R U . . .
C29 C 0.28598(17) 0.8312(7) 0.1267(3) 0.0638(19) Uani 1 1 d . . . . .
H29A H 0.3078 0.8236 0.1463 0.077 Uiso 1 1 calc R U . . .
C30 C 0.25869(17) 0.7501(7) 0.1360(3) 0.0649(19) Uani 1 1 d . . . . .
H30A H 0.2621 0.6868 0.1614 0.078 Uiso 1 1 calc R U . . .
C31 C 0.22631(15) 0.7616(6) 0.1081(3) 0.0522(15) Uani 1 1 d . . . . .
H31A H 0.2076 0.7069 0.1151 0.063 Uiso 1 1 calc R U . . .
C32 C 0.03864(14) 0.9825(5) 0.1173(2) 0.0408(12) Uani 1 1 d . . . . .
C33 C 0.00937(16) 0.9617(6) 0.0818(3) 0.0533(15) Uani 1 1 d . . . . .
H33A H 0.0045 0.8830 0.0698 0.064 Uiso 1 1 calc R U . . .
C34 C -0.01257(17) 1.0555(7) 0.0638(3) 0.0608(17) Uani 1 1 d . . . . .
H34A H -0.0321 1.0396 0.0401 0.073 Uiso 1 1 calc R U . . .
C35 C -0.00564(19) 1.1709(7) 0.0806(3) 0.068(2) Uani 1 1 d . . . . .
H35A H -0.0207 1.2337 0.0688 0.081 Uiso 1 1 calc R U . . .
C36 C 0.02346(19) 1.1955(6) 0.1148(3) 0.0637(18) Uani 1 1 d . . . . .
H36A H 0.0282 1.2749 0.1258 0.076 Uiso 1 1 calc R U . . .
C37 C 0.04564(16) 1.1025(6) 0.1331(3) 0.0543(16) Uani 1 1 d . . . . .
H37A H 0.0654 1.1198 0.1560 0.065 Uiso 1 1 calc R U . . .
C38 C 0.03873(15) 0.7258(6) 0.1317(3) 0.0471(14) Uani 1 1 d . . . . .
C39 C 0.01189(18) 0.7100(7) 0.1712(3) 0.073(2) Uani 1 1 d . . . . .
H39A H 0.0101 0.7638 0.2012 0.087 Uiso 1 1 calc R U . . .
C40 C -0.0128(2) 0.6144(7) 0.1668(4) 0.088(3) Uani 1 1 d . . . . .
H40A H -0.0307 0.6048 0.1940 0.105 Uiso 1 1 calc R U . . .
C41 C -0.01072(19) 0.5348(7) 0.1230(4) 0.080(2) Uani 1 1 d . . . . .
H41A H -0.0271 0.4709 0.1200 0.096 Uiso 1 1 calc R U . . .
C42 C 0.01586(19) 0.5505(7) 0.0837(4) 0.077(2) Uani 1 1 d . . . . .
H42A H 0.0173 0.4972 0.0534 0.092 Uiso 1 1 calc R U . . .
C43 C 0.04075(17) 0.6441(6) 0.0879(3) 0.0629(17) Uani 1 1 d . . . . .
H43A H 0.0590 0.6520 0.0610 0.076 Uiso 1 1 calc R U . . .
C44 C 0.07341(16) 0.8721(6) 0.2142(2) 0.0526(15) Uani 1 1 d . . . . .
C45 C 0.0559(2) 0.9572(8) 0.2468(3) 0.083(2) Uani 1 1 d . . . . .
H45A H 0.0407 1.0139 0.2297 0.100 Uiso 1 1 calc R U . . .
C46 C 0.0603(3) 0.9596(11) 0.3040(4) 0.112(4) Uani 1 1 d . . . . .
H46A H 0.0480 1.0170 0.3255 0.134 Uiso 1 1 calc R U . . .
C47 C 0.0829(3) 0.8774(13) 0.3292(4) 0.117(4) Uani 1 1 d . . . . .
H47A H 0.0868 0.8810 0.3677 0.141 Uiso 1 1 calc R U . . .
C48 C 0.0997(2) 0.7902(12) 0.2978(4) 0.110(4) Uani 1 1 d . . . . .
H48A H 0.1144 0.7330 0.3153 0.133 Uiso 1 1 calc R U . . .
C49 C 0.09489(19) 0.7864(8) 0.2400(3) 0.074(2) Uani 1 1 d . . . . .
H49A H 0.1061 0.7262 0.2188 0.089 Uiso 1 1 calc R U . . .


_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
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C50 H50A 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9300 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
Ir1 N1 2.011(5) . ?
Ir1 N3 2.087(4) . ?
Ir1 Cl1 2.3737(14) . ?
Ir1 P1 2.3924(13) . ?
Ir1 P2 2.3945(13) . ?
Ir1 Cl2 2.4006(14) . ?
P1 C20 1.823(5) . ?
P1 C26 1.825(5) . ?
P1 C14 1.850(6) . ?
P2 C32 1.817(6) . ?
P2 C44 1.820(6) . ?
P2 C38 1.835(6) . ?
N1 O1 1.256(6) . ?
N1 C1 1.338(7) . ?
N2 N3 1.308(6) . ?
N2 C1 1.337(7) . ?
N3 C8 1.427(7) . ?
C1 C2 1.488(8) . ?
C2 C7 1.362(9) . ?
C2 C3 1.391(9) . ?
C3 C4 1.360(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.373(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.394(9) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C13 1.363(8) . ?
C8 C9 1.402(9) . ?
C9 C10 1.353(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.372(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.358(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.397(8) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.371(8) . ?
C14 C15 1.388(7) . ?
C15 C16 1.372(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.361(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.372(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.383(8) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C25 1.383(8) . ?
C20 C21 1.397(8) . ?
C21 C22 1.374(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.378(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.373(10) . ?
C23 H23A 0.9300 . ?
C24 C25 1.388(8) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(7) . ?
C26 C31 1.395(8) . ?
C27 C28 1.376(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.363(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.361(9) . ?
C29 H29A 0.9300 . ?
C30 C31 1.369(8) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.388(8) . ?
C32 C37 1.397(8) . ?
C33 C34 1.378(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.356(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.372(10) . ?
C35 H35A 0.9300 . ?
C36 C37 1.379(9) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C39 1.373(8) . ?
C38 C43 1.378(9) . ?
C39 C40 1.394(9) . ?
C39 H39A 0.9300 . ?
C40 C41 1.363(11) . ?
C40 H40A 0.9300 . ?
C41 C42 1.365(10) . ?
C41 H41A 0.9300 . ?
C42 C43 1.382(9) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C49 1.375(9) . ?
C44 C45 1.377(9) . ?
C45 C46 1.370(11) . ?
C45 H45A 0.9300 . ?
C46 C47 1.367(14) . ?
C46 H46A 0.9300 . ?
C47 C48 1.364(15) . ?
C47 H47A 0.9300 . ?
C48 C49 1.386(11) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?

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
C51 C50 C55 120.0 . . ?
C51 C50 H50A 119.9 . . ?
C55 C50 H50A 120.1 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C50 C55 H55A 120.0 . . ?
N1 Ir1 N3 77.05(18) . . ?
N1 Ir1 Cl1 89.21(14) . . ?
N3 Ir1 Cl1 166.18(13) . . ?
N1 Ir1 P1 92.30(13) . . ?
N3 Ir1 P1 92.09(12) . . ?
Cl1 Ir1 P1 89.92(5) . . ?
N1 Ir1 P2 94.06(13) . . ?
N3 Ir1 P2 90.37(12) . . ?
Cl1 Ir1 P2 89.12(5) . . ?
P1 Ir1 P2 173.55(5) . . ?
N1 Ir1 Cl2 178.09(13) . . ?
N3 Ir1 Cl2 103.36(13) . . ?
Cl1 Ir1 Cl2 90.42(5) . . ?
P1 Ir1 Cl2 85.82(5) . . ?
P2 Ir1 Cl2 87.80(5) . . ?
C20 P1 C26 106.7(2) . . ?
C20 P1 C14 103.5(3) . . ?
C26 P1 C14 100.5(2) . . ?
C20 P1 Ir1 111.11(17) . . ?
C26 P1 Ir1 114.70(17) . . ?
C14 P1 Ir1 118.94(18) . . ?
C32 P2 C44 105.9(3) . . ?
C32 P2 C38 102.5(3) . . ?
C44 P2 C38 102.1(3) . . ?
C32 P2 Ir1 112.75(18) . . ?
C44 P2 Ir1 113.28(19) . . ?
C38 P2 Ir1 118.80(19) . . ?
O1 N1 C1 120.2(5) . . ?
O1 N1 Ir1 125.0(4) . . ?
C1 N1 Ir1 114.7(4) . . ?
N3 N2 C1 117.2(5) . . ?
N2 N3 C8 112.3(4) . . ?
N2 N3 Ir1 113.4(3) . . ?
C8 N3 Ir1 134.3(4) . . ?
N2 C1 N1 117.5(5) . . ?
N2 C1 C2 118.8(5) . . ?
N1 C1 C2 123.8(5) . . ?
C7 C2 C3 118.5(6) . . ?
C7 C2 C1 120.1(6) . . ?
C3 C2 C1 121.2(6) . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 C6 118.8(7) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C5 C6 C7 120.4(8) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C2 C7 C6 120.5(7) . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C13 C8 C9 119.0(6) . . ?
C13 C8 N3 119.7(5) . . ?
C9 C8 N3 121.3(5) . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 120.9(7) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 118.5(7) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C11 C12 C13 122.0(7) . . ?
C11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
C8 C13 C12 118.8(6) . . ?
C8 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C19 C14 C15 118.7(5) . . ?
C19 C14 P1 124.1(4) . . ?
C15 C14 P1 117.2(4) . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C16 C17 C18 118.8(6) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C14 C19 C18 119.9(6) . . ?
C14 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C25 C20 C21 118.8(5) . . ?
C25 C20 P1 120.4(4) . . ?
C21 C20 P1 120.5(4) . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 119.6(6) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C20 C25 C24 120.4(6) . . ?
C20 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C27 C26 C31 118.6(5) . . ?
C27 C26 P1 125.2(4) . . ?
C31 C26 P1 116.0(4) . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.8(6) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
C29 C30 C31 120.1(6) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C26 120.3(6) . . ?
C30 C31 H31A 119.9 . . ?
C26 C31 H31A 119.9 . . ?
C33 C32 C37 117.6(5) . . ?
C33 C32 P2 120.8(5) . . ?
C37 C32 P2 121.6(4) . . ?
C34 C33 C32 121.3(6) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C37 120.1(7) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C36 C37 C32 120.6(6) . . ?
C36 C37 H37A 119.7 . . ?
C32 C37 H37A 119.7 . . ?
C39 C38 C43 118.2(6) . . ?
C39 C38 P2 118.0(5) . . ?
C43 C38 P2 123.7(5) . . ?
C38 C39 C40 120.8(7) . . ?
C38 C39 H39A 119.6 . . ?
C40 C39 H39A 119.6 . . ?
C41 C40 C39 120.4(7) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C40 C41 C42 118.8(7) . . ?
C40 C41 H41A 120.6 . . ?
C42 C41 H41A 120.6 . . ?
C41 C42 C43 121.2(7) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C38 C43 C42 120.4(6) . . ?
C38 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C49 C44 C45 119.0(7) . . ?
C49 C44 P2 116.5(5) . . ?
C45 C44 P2 124.4(6) . . ?
C46 C45 C44 121.1(9) . . ?
C46 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C47 C46 C45 119.6(10) . . ?
C47 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C48 C47 C46 120.1(9) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C49 120.4(10) . . ?
C47 C48 H48A 119.8 . . ?
C49 C48 H48A 119.8 . . ?
C44 C49 C48 119.6(9) . . ?
C44 C49 H49A 120.2 . . ?
C48 C49 H49A 120.2 . . ?

_refine_diff_density_max         3.218
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_3a-BF4
_database_code_depnum_ccdc_archive 'CCDC 1864293'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H40 B Cl F4 Ir N3 O2 P2'
_chemical_formula_weight         1091.25

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.1118(7)
_cell_length_b                   20.1880(14)
_cell_length_c                   24.642(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.939(2)
_cell_angle_gamma                90.00
_cell_volume                     4477.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.16

_exptl_crystal_description       parallelopiped
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66097
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.23
_reflns_number_total             9929
_reflns_number_gt                7849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  "SHELXL-2016/6 (Sheldrick, 2016)'"
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 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)+(0.0576P)²+4.4404P] 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         9929
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.008
_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
B1 B 0.6466(16) 0.0095(14) 0.7033(6) 0.236(12) Uani 1 1 d . . .
C1 C 0.3396(4) 0.34496(16) 0.41736(14) 0.0383(7) Uani 1 1 d . . .
Cl1 Cl -0.11911(9) 0.27639(5) 0.45623(4) 0.0443(2) Uani 1 1 d . . .
F1 F 0.5878(13) 0.0617(5) 0.6676(4) 0.313(6) Uani 1 1 d . . .
Ir1 Ir 0.125167(12) 0.249546(5) 0.441033(5) 0.02778(6) Uani 1 1 d . . .
N1 N 0.1971(3) 0.34353(13) 0.42648(11) 0.0350(6) Uani 1 1 d . . .
O1 O 0.1215(3) 0.39601(12) 0.42530(12) 0.0498(6) Uani 1 1 d . . .
P1 P 0.19178(11) 0.25988(4) 0.54028(4) 0.03366(19) Uani 1 1 d . . .
C2 C 0.4211(4) 0.40578(18) 0.40682(17) 0.0491(9) Uani 1 1 d . . .
F2 F 0.6705(16) -0.0289(3) 0.6793(4) 0.417(9) Uani 1 1 d . . .
N2 N 0.4157(3) 0.28745(14) 0.42332(12) 0.0375(6) Uani 1 1 d . . .
O2 O 0.0239(3) 0.10780(13) 0.45398(11) 0.0569(7) Uani 1 1 d . . .
P2 P 0.04304(10) 0.24129(4) 0.34304(4) 0.03003(18) Uani 1 1 d . . .
C3 C 0.3570(5) 0.45440(19) 0.3713(2) 0.0627(12) Uani 1 1 d . . .
H3 H 0.2598 0.4500 0.3535 0.075 Uiso 1 1 calc R . .
F3 F 0.7904(11) 0.0349(5) 0.7118(5) 0.300(5) Uani 1 1 d . . .
N3 N 0.3410(3) 0.23617(14) 0.43318(12) 0.0327(6) Uani 1 1 d . . .
C4 C 0.4409(7) 0.5101(2) 0.3627(3) 0.0843(18) Uani 1 1 d . . .
H4 H 0.3996 0.5429 0.3386 0.101 Uiso 1 1 calc R . .
F4 F 0.6136(9) 0.0296(5) 0.7479(3) 0.261(4) Uani 1 1 d . . .
C5 C 0.5846(7) 0.5169(3) 0.3897(3) 0.0848(18) Uani 1 1 d . . .
H5 H 0.6390 0.5547 0.3841 0.102 Uiso 1 1 calc R . .
C6 C 0.6474(6) 0.4685(3) 0.4245(3) 0.0834(16) Uani 1 1 d . . .
H6 H 0.7442 0.4733 0.4427 0.100 Uiso 1 1 calc R . .
C7 C 0.5667(5) 0.4124(2) 0.4326(2) 0.0651(12) Uani 1 1 d . . .
H7 H 0.6104 0.3788 0.4555 0.078 Uiso 1 1 calc R . .
C8 C 0.4292(4) 0.17751(16) 0.44635(13) 0.0356(7) Uani 1 1 d . . .
C9 C 0.3744(4) 0.11577(18) 0.42940(15) 0.0447(8) Uani 1 1 d . . .
H9 H 0.2793 0.1115 0.4097 0.054 Uiso 1 1 calc R . .
C10 C 0.4628(5) 0.0605(2) 0.44215(19) 0.0604(11) Uani 1 1 d . . .
H10 H 0.4279 0.0188 0.4304 0.073 Uiso 1 1 calc R . .
C11 C 0.6027(5) 0.0673(2) 0.4722(2) 0.0685(13) Uani 1 1 d . . .
H11 H 0.6614 0.0300 0.4811 0.082 Uiso 1 1 calc R . .
C12 C 0.6559(5) 0.1285(2) 0.48914(18) 0.0627(12) Uani 1 1 d . . .
H12 H 0.7505 0.1325 0.5094 0.075 Uiso 1 1 calc R . .
C13 C 0.5699(4) 0.1845(2) 0.47628(15) 0.0468(8) Uani 1 1 d . . .
H13 H 0.6061 0.2262 0.4876 0.056 Uiso 1 1 calc R . .
C14 C 0.0656(4) 0.16002(17) 0.44991(13) 0.0370(7) Uani 1 1 d . . .
C15 C 0.3882(4) 0.2706(2) 0.56761(15) 0.0435(8) Uani 1 1 d . . .
C16 C 0.4571(4) 0.3268(2) 0.55243(17) 0.0533(10) Uani 1 1 d . . .
H16 H 0.4051 0.3557 0.5270 0.064 Uiso 1 1 calc R . .
C17 C 0.6023(5) 0.3409(3) 0.5745(2) 0.0692(13) Uani 1 1 d . . .
H17 H 0.6484 0.3784 0.5632 0.083 Uiso 1 1 calc R . .
C18 C 0.6778(5) 0.3001(3) 0.6129(2) 0.0828(17) Uani 1 1 d . . .
H18 H 0.7754 0.3101 0.6279 0.099 Uiso 1 1 calc R . .
C19 C 0.6123(6) 0.2449(3) 0.6295(3) 0.086(2) Uani 1 1 d . . .
H19 H 0.6641 0.2180 0.6565 0.103 Uiso 1 1 calc R . .
C20 C 0.4672(5) 0.2285(3) 0.60625(19) 0.0647(11) Uani 1 1 d . . .
H20 H 0.4238 0.1897 0.6165 0.078 Uiso 1 1 calc R . .
C21 C 0.1295(4) 0.18499(18) 0.57084(13) 0.0410(8) Uani 1 1 d . . .
C22 C 0.2056(5) 0.1260(2) 0.56876(16) 0.0581(11) Uani 1 1 d . . .
H22 H 0.2922 0.1251 0.5531 0.070 Uiso 1 1 calc R . .
C23 C 0.1546(7) 0.0684(2) 0.58957(18) 0.0725(14) Uani 1 1 d . . .
H23 H 0.2083 0.0293 0.5891 0.087 Uiso 1 1 calc R . .
C24 C 0.0258(7) 0.0691(2) 0.6108(2) 0.0730(15) Uani 1 1 d . . .
H24 H -0.0090 0.0302 0.6245 0.088 Uiso 1 1 calc R . .
C25 C -0.0540(5) 0.1268(2) 0.61226(18) 0.0624(11) Uani 1 1 d . . .
H25 H -0.1427 0.1266 0.6265 0.075 Uiso 1 1 calc R . .
C26 C -0.0021(4) 0.18506(19) 0.59257(15) 0.0471(8) Uani 1 1 d . . .
H26 H -0.0553 0.2242 0.5939 0.057 Uiso 1 1 calc R . .
C27 C 0.1129(4) 0.32939(18) 0.57376(14) 0.0381(7) Uani 1 1 d . . .
C28 C 0.1366(4) 0.3297(2) 0.63098(15) 0.0506(9) Uani 1 1 d . . .
H28 H 0.1866 0.2946 0.6501 0.061 Uiso 1 1 calc R . .
C29 C 0.0862(5) 0.3817(2) 0.65938(18) 0.0644(12) Uani 1 1 d . . .
H29 H 0.1020 0.3815 0.6976 0.077 Uiso 1 1 calc R . .
C30 C 0.0134(6) 0.4335(3) 0.6316(2) 0.0715(14) Uani 1 1 d . . .
H30 H -0.0208 0.4683 0.6510 0.086 Uiso 1 1 calc R . .
C31 C -0.0098(5) 0.4347(2) 0.5752(2) 0.0620(11) Uani 1 1 d . . .
H31 H -0.0581 0.4706 0.5565 0.074 Uiso 1 1 calc R . .
C32 C 0.0392(4) 0.38206(18) 0.54603(17) 0.0490(9) Uani 1 1 d . . .
H32 H 0.0223 0.3824 0.5078 0.059 Uiso 1 1 calc R . .
C33 C -0.0820(3) 0.30399(16) 0.30915(13) 0.0344(7) Uani 1 1 d . . .
C34 C -0.1205(4) 0.29701(19) 0.25265(14) 0.0476(9) Uani 1 1 d . . .
H34 H -0.0797 0.2628 0.2345 0.057 Uiso 1 1 calc R . .
C35 C -0.2191(5) 0.3406(2) 0.22336(16) 0.0536(10) Uani 1 1 d . . .
H35 H -0.2432 0.3362 0.1855 0.064 Uiso 1 1 calc R . .
C36 C -0.2816(4) 0.39030(18) 0.25001(16) 0.0502(9) Uani 1 1 d . . .
H36 H -0.3504 0.4189 0.2305 0.060 Uiso 1 1 calc R . .
C37 C -0.2427(6) 0.3974(2) 0.30473(18) 0.0684(13) Uani 1 1 d . . .
H37 H -0.2841 0.4317 0.3224 0.082 Uiso 1 1 calc R . .
C38 C -0.1430(5) 0.3551(2) 0.33526(16) 0.0552(11) Uani 1 1 d . . .
H38 H -0.1173 0.3610 0.3730 0.066 Uiso 1 1 calc R . .
C39 C 0.2018(4) 0.24419(16) 0.30722(15) 0.0377(8) Uani 1 1 d . . .
C40 C 0.2419(4) 0.3046(2) 0.28675(16) 0.0482(9) Uani 1 1 d . . .
H40 H 0.1836 0.3420 0.2890 0.058 Uiso 1 1 calc R . .
C41 C 0.3691(5) 0.3085(3) 0.2631(2) 0.0682(13) Uani 1 1 d . . .
H41 H 0.3977 0.3491 0.2503 0.082 Uiso 1 1 calc R . .
C42 C 0.4534(6) 0.2538(3) 0.2583(3) 0.0799(18) Uani 1 1 d . . .
H42 H 0.5379 0.2570 0.2416 0.096 Uiso 1 1 calc R . .
C43 C 0.4141(5) 0.1945(3) 0.2779(2) 0.0733(15) Uani 1 1 d . . .
H43 H 0.4717 0.1573 0.2741 0.088 Uiso 1 1 calc R . .
C44 C 0.2895(4) 0.1886(2) 0.30352(17) 0.0526(10) Uani 1 1 d . . .
H44 H 0.2651 0.1482 0.3179 0.063 Uiso 1 1 calc R . .
C45 C -0.0618(4) 0.16563(16) 0.32433(13) 0.0355(7) Uani 1 1 d . . .
C46 C -0.0319(5) 0.12120(19) 0.28444(17) 0.0568(10) Uani 1 1 d . . .
H46 H 0.0491 0.1280 0.2663 0.068 Uiso 1 1 calc R . .
C47 C -0.1231(5) 0.0669(2) 0.2717(2) 0.0661(12) Uani 1 1 d . . .
H47 H -0.1012 0.0369 0.2455 0.079 Uiso 1 1 calc R . .
C48 C -0.2441(5) 0.05630(19) 0.29673(18) 0.0536(10) Uani 1 1 d . . .
H48 H -0.3044 0.0195 0.2876 0.064 Uiso 1 1 calc R . .
C49 C -0.2761(4) 0.10062(19) 0.33561(17) 0.0504(9) Uani 1 1 d . . .
H49 H -0.3587 0.0939 0.3529 0.061 Uiso 1 1 calc R . .
C50 C -0.1866(4) 0.1549(2) 0.34909(16) 0.0467(9) Uani 1 1 d . . .
H50 H -0.2099 0.1848 0.3752 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F2 1.018(14) . ?
B1 F4 1.252(11) . ?
B1 F3 1.39(2) . ?
B1 F1 1.42(2) . ?
C1 N2 1.349(4) . ?
C1 N1 1.352(4) . ?
C1 C2 1.478(5) . ?
Cl1 Ir1 2.3765(8) . ?
Ir1 C14 1.909(3) . ?
Ir1 N3 2.024(3) . ?
Ir1 N1 2.057(3) . ?
Ir1 P2 2.4201(9) . ?
Ir1 P1 2.4354(9) . ?
N1 O1 1.262(3) . ?
P1 C21 1.819(4) . ?
P1 C15 1.825(4) . ?
P1 C27 1.830(4) . ?
C2 C3 1.383(6) . ?
C2 C7 1.386(6) . ?
N2 N3 1.283(4) . ?
O2 C14 1.131(4) . ?
P2 C39 1.809(4) . ?
P2 C33 1.817(3) . ?
P2 C45 1.823(3) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
N3 C8 1.440(4) . ?
C4 C5 1.381(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.383(5) . ?
C8 C13 1.383(5) . ?
C9 C10 1.384(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.377(6) . ?
C15 C20 1.391(6) . ?
C16 C17 1.380(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.383(5) . ?
C21 C26 1.387(5) . ?
C22 C23 1.380(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.358(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.380(5) . ?
C27 C28 1.393(5) . ?
C28 C29 1.380(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.377(5) . ?
C33 C34 1.389(5) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.348(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.388(5) . ?
C39 C40 1.390(5) . ?
C40 C41 1.377(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.361(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.360(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.388(5) . ?
C45 C46 1.389(5) . ?
C46 C47 1.382(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.361(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.375(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.375(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 B1 F4 149(3) . . ?
F2 B1 F3 95.0(14) . . ?
F4 B1 F3 95.6(12) . . ?
F2 B1 F1 107.4(16) . . ?
F4 B1 F1 100.6(14) . . ?
F3 B1 F1 94(2) . . ?
N2 C1 N1 117.0(3) . . ?
N2 C1 C2 118.1(3) . . ?
N1 C1 C2 124.6(3) . . ?
C14 Ir1 N3 100.51(13) . . ?
C14 Ir1 N1 175.56(12) . . ?
N3 Ir1 N1 76.44(11) . . ?
C14 Ir1 Cl1 84.73(11) . . ?
N3 Ir1 Cl1 173.37(8) . . ?
N1 Ir1 Cl1 98.56(8) . . ?
C14 Ir1 P2 89.99(10) . . ?
N3 Ir1 P2 92.86(8) . . ?
N1 Ir1 P2 86.97(8) . . ?
Cl1 Ir1 P2 91.20(3) . . ?
C14 Ir1 P1 89.83(10) . . ?
N3 Ir1 P1 90.75(8) . . ?
N1 Ir1 P1 93.41(8) . . ?
Cl1 Ir1 P1 85.16(3) . . ?
P2 Ir1 P1 176.36(3) . . ?
O1 N1 C1 120.9(3) . . ?
O1 N1 Ir1 126.2(2) . . ?
C1 N1 Ir1 112.9(2) . . ?
C21 P1 C15 107.26(19) . . ?
C21 P1 C27 106.32(18) . . ?
C15 P1 C27 100.04(17) . . ?
C21 P1 Ir1 107.43(11) . . ?
C15 P1 Ir1 117.25(12) . . ?
C27 P1 Ir1 117.66(12) . . ?
C3 C2 C7 120.1(4) . . ?
C3 C2 C1 121.8(4) . . ?
C7 C2 C1 118.1(4) . . ?
N3 N2 C1 115.9(3) . . ?
C39 P2 C33 104.19(15) . . ?
C39 P2 C45 109.34(16) . . ?
C33 P2 C45 101.59(14) . . ?
C39 P2 Ir1 109.75(12) . . ?
C33 P2 Ir1 119.03(11) . . ?
C45 P2 Ir1 112.26(11) . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
N2 N3 C8 114.3(3) . . ?
N2 N3 Ir1 117.6(2) . . ?
C8 N3 Ir1 127.2(2) . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 120.3(5) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C9 C8 C13 120.9(3) . . ?
C9 C8 N3 120.7(3) . . ?
C13 C8 N3 118.4(3) . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 118.9(4) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O2 C14 Ir1 176.8(3) . . ?
C16 C15 C20 118.7(4) . . ?
C16 C15 P1 117.4(3) . . ?
C20 C15 P1 123.7(4) . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 119.5(5) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 P1 120.7(3) . . ?
C26 C21 P1 120.2(3) . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C32 C27 C28 119.0(3) . . ?
C32 C27 P1 124.2(3) . . ?
C28 C27 P1 116.7(3) . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.1(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C38 C33 C34 119.1(3) . . ?
C38 C33 P2 125.2(3) . . ?
C34 C33 P2 115.6(3) . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.8(4) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C37 119.2(4) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C44 C39 C40 119.9(4) . . ?
C44 C39 P2 121.2(3) . . ?
C40 C39 P2 118.7(3) . . ?
C41 C40 C39 119.3(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 120.9(5) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 121.1(5) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 118.7(4) . . ?
C43 C44 H44 120.6 . . ?
C39 C44 H44 120.6 . . ?
C50 C45 C46 118.3(3) . . ?
C50 C45 P2 116.9(3) . . ?
C46 C45 P2 124.6(3) . . ?
C47 C46 C45 119.7(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 121.5(4) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 119.2(4) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 120.9(4) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.23
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 2081550'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H41 Cl3 Ir N6 O2 P'
_chemical_formula_weight         1051.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   17.2850(18)
_cell_length_b                   15.3182(14)
_cell_length_c                   18.997(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.831(3)
_cell_angle_gamma                90
_cell_volume                     4488.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1460
_cell_measurement_theta_min      1.792
_cell_measurement_theta_max      27.212

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   0.564
_exptl_transmission_factor_max   0.724
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.234
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58086
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.792
_diffrn_reflns_theta_max         27.212
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9935
_reflns_number_gt                6041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9935
_refine_ls_number_parameters     543
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4958(6) 0.8484(6) 0.1860(5) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.5306(6) 0.9239(6) 0.1606(6) 0.055(2) Uani 1 1 d . . . . .
C3 C 0.4777(8) 0.9933(8) 0.1248(10) 0.131(7) Uani 1 1 d . . . . .
H3 H 0.421529 0.993707 0.119450 0.157 Uiso 1 1 calc R U . . .
C4 C 0.5070(9) 1.0643(9) 0.0960(13) 0.162(9) Uani 1 1 d . . . . .
H4 H 0.468637 1.108974 0.068733 0.194 Uiso 1 1 calc R U . . .
C5 C 0.5899(8) 1.0685(7) 0.1073(8) 0.085(4) Uani 1 1 d . . . . .
C6 C 0.6432(7) 1.0020(7) 0.1461(8) 0.082(4) Uani 1 1 d . . . . .
H6 H 0.700977 1.004822 0.155928 0.099 Uiso 1 1 calc R U . . .
C7 C 0.6150(7) 0.9296(7) 0.1718(7) 0.079(4) Uani 1 1 d . . . . .
H7 H 0.653437 0.884328 0.196924 0.094 Uiso 1 1 calc R U . . .
C8 C 0.2884(6) 0.7792(6) 0.1570(5) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.2313(6) 0.8096(6) 0.0824(6) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.251265 0.827033 0.046564 0.070 Uiso 1 1 calc R U . . .
C10 C 0.1454(7) 0.8132(8) 0.0634(8) 0.083(4) Uani 1 1 d . . . . .
H10 H 0.106119 0.832760 0.013652 0.100 Uiso 1 1 calc R U . . .
C11 C 0.1156(7) 0.7884(9) 0.1163(8) 0.089(4) Uani 1 1 d . . . . .
H11 H 0.056438 0.790191 0.101495 0.107 Uiso 1 1 calc R U . . .
C12 C 0.1717(7) 0.7612(9) 0.1902(7) 0.087(4) Uani 1 1 d . . . . .
H12 H 0.151292 0.746083 0.226231 0.104 Uiso 1 1 calc R U . . .
C13 C 0.2598(6) 0.7562(7) 0.2112(6) 0.063(3) Uani 1 1 d . . . . .
H13 H 0.298823 0.737450 0.261348 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6219(9) 1.1460(9) 0.0776(10) 0.119(6) Uani 1 1 d . . . . .
H14A H 0.609978 1.199090 0.097829 0.179 Uiso 1 1 calc R U . . .
H14B H 0.592681 1.147163 0.021016 0.179 Uiso 1 1 calc R U . . .
H14C H 0.683237 1.140794 0.095323 0.179 Uiso 1 1 calc R U . . .
C15 C 0.5488(6) 0.5488(6) 0.3642(5) 0.048(2) Uani 1 1 d . . . . .
C16 C 0.6052(6) 0.4891(6) 0.4260(5) 0.048(2) Uani 1 1 d . . . . .
C17 C 0.6922(6) 0.4780(7) 0.4467(6) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.717944 0.512242 0.422683 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7414(7) 0.4171(7) 0.5023(7) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.800001 0.412061 0.515589 0.087 Uiso 1 1 calc R U . . .
C19 C 0.7072(8) 0.3645(8) 0.5380(7) 0.072(3) Uani 1 1 d . . . . .
C20 C 0.6210(8) 0.3737(8) 0.5185(7) 0.087(4) Uani 1 1 d . . . . .
H20 H 0.596011 0.337356 0.541772 0.104 Uiso 1 1 calc R U . . .
C21 C 0.5702(7) 0.4365(7) 0.4643(6) 0.065(3) Uani 1 1 d . . . . .
H21 H 0.512462 0.443375 0.453646 0.079 Uiso 1 1 calc R U . . .
C22 C 0.3229(6) 0.5576(6) 0.2431(6) 0.052(2) Uani 1 1 d . . . . .
C23 C 0.2715(6) 0.5693(7) 0.1620(6) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.292870 0.598751 0.131633 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1887(7) 0.5362(9) 0.1285(9) 0.100(5) Uani 1 1 d . . . . .
H24 H 0.154690 0.540760 0.074271 0.120 Uiso 1 1 calc R U . . .
C25 C 0.1558(8) 0.4970(9) 0.1730(10) 0.115(6) Uani 1 1 d . . . . .
H25 H 0.099123 0.476221 0.149153 0.138 Uiso 1 1 calc R U . . .
C26 C 0.2044(7) 0.4879(9) 0.2515(10) 0.108(6) Uani 1 1 d . . . . .
H26 H 0.180863 0.460828 0.281347 0.130 Uiso 1 1 calc R U . . .
C27 C 0.2898(7) 0.5188(7) 0.2887(7) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.323227 0.513116 0.342905 0.086 Uiso 1 1 calc R U . . .
C28 C 0.7634(10) 0.2974(9) 0.6014(8) 0.114(6) Uani 1 1 d . . . . .
H28A H 0.787485 0.256205 0.578686 0.171 Uiso 1 1 calc R U . . .
H28B H 0.728041 0.267185 0.620622 0.171 Uiso 1 1 calc R U . . .
H28C H 0.809439 0.327276 0.644341 0.171 Uiso 1 1 calc R U . . .
C47 C 0.575(2) 0.1735(13) 0.3874(16) 0.28(2) Uani 1 1 d D . . . .
H47A H 0.629765 0.201231 0.399522 0.333 Uiso 1 1 calc R U . . .
H47B H 0.529752 0.217598 0.371361 0.333 Uiso 1 1 calc R U . . .
C41 C 0.5690(6) 0.6543(6) 0.1252(6) 0.050(2) Uani 1 1 d . . . . .
C42 C 0.6543(7) 0.6632(7) 0.1842(7) 0.063(3) Uani 1 1 d . . . . .
H42 H 0.668203 0.644365 0.235073 0.076 Uiso 1 1 calc R U . . .
C43 C 0.7182(8) 0.6991(7) 0.1688(9) 0.078(4) Uani 1 1 d . . . . .
H43 H 0.774493 0.705256 0.208652 0.093 Uiso 1 1 calc R U . . .
C44 C 0.6966(9) 0.7254(8) 0.0931(10) 0.086(4) Uani 1 1 d . . . . .
H44 H 0.738699 0.751180 0.082164 0.104 Uiso 1 1 calc R U . . .
C45 C 0.6134(9) 0.7146(8) 0.0326(9) 0.084(4) Uani 1 1 d . . . . .
H45 H 0.600756 0.730217 -0.018747 0.100 Uiso 1 1 calc R U . . .
C46 C 0.5491(8) 0.6802(6) 0.0492(7) 0.066(3) Uani 1 1 d . . . . .
H46 H 0.492716 0.674538 0.009230 0.079 Uiso 1 1 calc R U . . .
C35 C 0.5214(6) 0.4939(6) 0.1784(5) 0.049(2) Uani 1 1 d . . . . .
C40 C 0.5999(7) 0.4616(7) 0.1864(8) 0.093(5) Uani 1 1 d . . . . .
H40 H 0.638520 0.498615 0.179404 0.112 Uiso 1 1 calc R U . . .
C39 C 0.6208(8) 0.3751(8) 0.2046(10) 0.128(7) Uani 1 1 d . . . . .
H39 H 0.673249 0.353855 0.209060 0.153 Uiso 1 1 calc R U . . .
C38 C 0.5659(8) 0.3203(7) 0.2162(10) 0.110(6) Uani 1 1 d . . . . .
H38 H 0.580561 0.261883 0.227982 0.132 Uiso 1 1 calc R U . . .
C37 C 0.4891(7) 0.3510(6) 0.2105(7) 0.070(3) Uani 1 1 d . . . . .
H37 H 0.452257 0.313890 0.219940 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4662(6) 0.4373(6) 0.1905(6) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.413070 0.457507 0.185247 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3913(5) 0.5971(5) 0.0555(5) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.3665(7) 0.5179(6) 0.0167(6) 0.072(3) Uani 1 1 d . . . . .
H34 H 0.399761 0.468325 0.038605 0.086 Uiso 1 1 calc R U . . .
C33 C 0.2923(9) 0.5123(7) -0.0546(6) 0.095(5) Uani 1 1 d . . . . .
H33 H 0.275572 0.458700 -0.079982 0.114 Uiso 1 1 calc R U . . .
C32 C 0.2444(8) 0.5833(8) -0.0871(6) 0.094(5) Uani 1 1 d . . . . .
H32 H 0.194491 0.578473 -0.134756 0.113 Uiso 1 1 calc R U . . .
C31 C 0.2683(6) 0.6632(6) -0.0509(6) 0.061(3) Uani 1 1 d . . . . .
H31 H 0.234857 0.712403 -0.074005 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3423(6) 0.6699(5) 0.0202(5) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.359261 0.724153 0.044327 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.47499(17) 0.76293(17) 0.35956(14) 0.0640(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5498(8) 0.0937(8) 0.3156(8) 0.326(5) Uani 1 1 d D . . . .
Cl3 Cl 0.5799(11) 0.1158(10) 0.4633(7) 0.463(11) Uani 1 1 d D . . . .
Ir1 Ir 0.47364(2) 0.68557(2) 0.25002(2) 0.04143(14) Uani 1 1 d . . . . .
N1 N 0.5418(4) 0.7853(5) 0.2367(4) 0.0419(17) Uani 1 1 d . . . . .
N2 N 0.4080(5) 0.8424(5) 0.1581(4) 0.0449(18) Uani 1 1 d . . . . .
N3 N 0.3804(4) 0.7753(4) 0.1803(4) 0.0417(17) Uani 1 1 d . . . . .
N4 N 0.5723(4) 0.6128(5) 0.3304(4) 0.050(2) Uani 1 1 d . . . . .
N5 N 0.4615(5) 0.5339(5) 0.3334(4) 0.0508(19) Uani 1 1 d . . . . .
N6 N 0.4120(4) 0.5845(5) 0.2761(4) 0.0455(18) Uani 1 1 d . . . . .
O1 O 0.6231(4) 0.7921(4) 0.2738(4) 0.0597(19) Uani 1 1 d . . . . .
O2 O 0.6510(4) 0.6299(4) 0.3541(4) 0.067(2) Uani 1 1 d . . . . .
P1 P 0.48726(14) 0.60759(14) 0.15018(14) 0.0421(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.343(10) . ?
C1 N2 1.365(11) . ?
C1 C2 1.482(13) . ?
C2 C3 1.366(13) . ?
C2 C7 1.378(14) . ?
C3 C4 1.411(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.347(14) . ?
C5 C14 1.522(15) . ?
C6 C7 1.387(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.374(13) . ?
C8 C9 1.392(12) . ?
C8 N3 1.447(11) . ?
C9 C10 1.363(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(14) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N4 1.332(11) . ?
C15 N5 1.370(11) . ?
C15 C16 1.459(11) . ?
C16 C17 1.383(13) . ?
C16 C21 1.394(13) . ?
C17 C18 1.378(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.349(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(16) . ?
C19 C28 1.548(14) . ?
C20 C21 1.393(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.371(13) . ?
C22 C23 1.399(13) . ?
C22 N6 1.435(11) . ?
C23 C24 1.375(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.353(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.350(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.401(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C47 Cl3 1.659(17) . ?
C47 Cl2 1.734(17) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C41 C46 1.383(14) . ?
C41 C42 1.398(13) . ?
C41 P1 1.827(10) . ?
C42 C43 1.378(16) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(18) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(16) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C35 C36 1.383(12) . ?
C35 C40 1.386(14) . ?
C35 P1 1.840(9) . ?
C40 C39 1.377(15) . ?
C40 H40 0.9300 . ?
C39 C38 1.356(17) . ?
C39 H39 0.9300 . ?
C38 C37 1.365(17) . ?
C38 H38 0.9300 . ?
C37 C36 1.383(12) . ?
C37 H37 0.9300 . ?
C36 H36 0.9300 . ?
C29 C30 1.378(10) . ?
C29 C34 1.383(12) . ?
C29 P1 1.822(8) . ?
C34 C33 1.386(13) . ?
C34 H34 0.9300 . ?
C33 C32 1.336(15) . ?
C33 H33 0.9300 . ?
C32 C31 1.373(14) . ?
C32 H32 0.9300 . ?
C31 C30 1.383(12) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
Cl1 Ir1 2.386(3) . ?
Ir1 N1 2.014(7) . ?
Ir1 N4 2.032(7) . ?
Ir1 N6 2.062(7) . ?
Ir1 N3 2.077(6) . ?
Ir1 P1 2.342(3) . ?
N1 O1 1.260(8) . ?
N2 N3 1.282(10) . ?
N4 O2 1.252(9) . ?
N5 N6 1.295(9) . ?

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 C1 N2 115.1(8) . . ?
N1 C1 C2 126.8(8) . . ?
N2 C1 C2 118.0(8) . . ?
C3 C2 C7 116.9(10) . . ?
C3 C2 C1 119.3(10) . . ?
C7 C2 C1 123.8(9) . . ?
C2 C3 C4 121.1(11) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 121.0(12) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 117.8(11) . . ?
C6 C5 C14 121.3(11) . . ?
C4 C5 C14 120.9(11) . . ?
C5 C6 C7 122.3(11) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 120.8(10) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C13 C8 C9 121.3(9) . . ?
C13 C8 N3 118.6(8) . . ?
C9 C8 N3 120.0(9) . . ?
C10 C9 C8 118.0(11) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 121.3(11) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 120.7(11) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.4(12) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 119.2(10) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 N5 115.7(7) . . ?
N4 C15 C16 127.7(8) . . ?
N5 C15 C16 116.5(8) . . ?
C17 C16 C21 116.9(8) . . ?
C17 C16 C15 123.4(9) . . ?
C21 C16 C15 119.6(9) . . ?
C18 C17 C16 121.2(10) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 122.0(10) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 118.2(10) . . ?
C18 C19 C28 121.7(11) . . ?
C20 C19 C28 120.1(12) . . ?
C19 C20 C21 121.1(11) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 120.5(10) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C27 C22 C23 120.8(9) . . ?
C27 C22 N6 121.3(9) . . ?
C23 C22 N6 117.8(9) . . ?
C24 C23 C22 118.3(12) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C25 C24 C23 121.2(13) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 120.6(12) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.7(13) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 118.3(11) . . ?
C22 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C19 C28 H28A 109.5 . . ?
C19 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C19 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl3 C47 Cl2 101.8(14) . . ?
Cl3 C47 H47A 111.4 . . ?
Cl2 C47 H47A 111.4 . . ?
Cl3 C47 H47B 111.4 . . ?
Cl2 C47 H47B 111.4 . . ?
H47A C47 H47B 109.3 . . ?
C46 C41 C42 119.0(10) . . ?
C46 C41 P1 121.7(8) . . ?
C42 C41 P1 119.3(8) . . ?
C43 C42 C41 121.6(11) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C42 118.4(12) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C43 C44 C45 121.5(12) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C46 119.6(12) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 119.9(12) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C36 C35 C40 118.3(9) . . ?
C36 C35 P1 119.2(7) . . ?
C40 C35 P1 122.6(8) . . ?
C39 C40 C35 120.3(12) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C38 C39 C40 120.8(13) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C38 C37 120.0(10) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 C36 119.9(11) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C35 120.7(10) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C30 C29 C34 118.4(8) . . ?
C30 C29 P1 119.7(6) . . ?
C34 C29 P1 121.9(7) . . ?
C33 C34 C29 120.2(9) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C32 C33 C34 120.5(10) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C32 C31 120.7(9) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C31 C30 119.4(9) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C29 C30 C31 120.7(8) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
N1 Ir1 N4 99.8(3) . . ?
N1 Ir1 N6 174.1(3) . . ?
N4 Ir1 N6 76.0(3) . . ?
N1 Ir1 N3 75.3(3) . . ?
N4 Ir1 N3 171.3(3) . . ?
N6 Ir1 N3 108.3(3) . . ?
N1 Ir1 P1 90.4(2) . . ?
N4 Ir1 P1 88.4(2) . . ?
N6 Ir1 P1 93.6(2) . . ?
N3 Ir1 P1 98.8(2) . . ?
N1 Ir1 Cl1 87.5(2) . . ?
N4 Ir1 Cl1 86.7(2) . . ?
N6 Ir1 Cl1 88.0(2) . . ?
N3 Ir1 Cl1 85.8(2) . . ?
P1 Ir1 Cl1 174.26(8) . . ?
O1 N1 C1 119.5(7) . . ?
O1 N1 Ir1 124.1(5) . . ?
C1 N1 Ir1 116.4(6) . . ?
N3 N2 C1 116.0(7) . . ?
N2 N3 C8 112.8(7) . . ?
N2 N3 Ir1 116.4(5) . . ?
C8 N3 Ir1 130.6(6) . . ?
O2 N4 C15 119.8(7) . . ?
O2 N4 Ir1 124.3(6) . . ?
C15 N4 Ir1 115.5(6) . . ?
N6 N5 C15 116.3(7) . . ?
N5 N6 C22 111.5(7) . . ?
N5 N6 Ir1 115.7(5) . . ?
C22 N6 Ir1 132.8(6) . . ?
C29 P1 C41 104.2(4) . . ?
C29 P1 C35 103.5(4) . . ?
C41 P1 C35 105.3(4) . . ?
C29 P1 Ir1 117.7(3) . . ?
C41 P1 Ir1 112.5(3) . . ?
C35 P1 Ir1 112.5(3) . . ?

_refine_diff_density_max         1.769
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.142

####################################################################### 
# 
# 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-BF4
_database_code_depnum_ccdc_archive 'CCDC 2081547'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H42 B Cl F4 Ir N3 O2 P2'
_chemical_formula_weight         1105.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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                   9.0249(14)
_cell_length_b                   21.080(4)
_cell_length_c                   24.197(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.328(5)
_cell_angle_gamma                90
_cell_volume                     4542.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    136(2)
_cell_measurement_reflns_used    2877
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.482

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   0.477
_exptl_transmission_factor_max   0.731
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.130
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      136(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48346
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10356
_reflns_number_gt                8981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10356
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_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
B1 B 0.5347(10) 0.4930(4) 0.7298(4) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.3686(4) 0.82426(18) 0.56051(16) 0.0212(8) Uani 1 1 d . . . . .
C2 C 0.4614(4) 0.88233(18) 0.56399(17) 0.0232(8) Uani 1 1 d . . . . .
C3 C 0.5948(5) 0.8795(2) 0.54116(18) 0.0291(9) Uani 1 1 d . . . . .
H3 H 0.619388 0.841792 0.523099 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6901(5) 0.9308(2) 0.54472(18) 0.0312(9) Uani 1 1 d . . . . .
H4 H 0.778357 0.928539 0.528074 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6588(5) 0.9863(2) 0.5726(2) 0.0333(10) Uani 1 1 d . . . . .
C6 C 0.5274(5) 0.9885(2) 0.5954(2) 0.0368(10) Uani 1 1 d . . . . .
H6 H 0.504255 1.025714 0.614350 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4289(5) 0.9375(2) 0.59104(19) 0.0315(9) Uani 1 1 d . . . . .
H7 H 0.339074 0.940414 0.606610 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4343(4) 0.66013(18) 0.55021(16) 0.0210(7) Uani 1 1 d . . . . .
C9 C 0.5502(4) 0.6599(2) 0.51802(17) 0.0271(8) Uani 1 1 d . . . . .
H9 H 0.573344 0.697141 0.498988 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6300(5) 0.6047(2) 0.51448(19) 0.0349(10) Uani 1 1 d . . . . .
H10 H 0.708660 0.603796 0.492717 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5964(5) 0.5500(2) 0.5426(2) 0.0372(11) Uani 1 1 d . . . . .
H11 H 0.652167 0.512231 0.540087 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4818(5) 0.5512(2) 0.5740(2) 0.0335(10) Uani 1 1 d . . . . .
H12 H 0.459442 0.513933 0.593135 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3991(4) 0.60560(19) 0.57796(17) 0.0260(8) Uani 1 1 d . . . . .
H13 H 0.319538 0.605875 0.599293 0.031 Uiso 1 1 calc R U . . .
C14 C 0.0673(4) 0.64519(18) 0.55006(15) 0.0206(7) Uani 1 1 d . . . . .
C15 C 0.7691(5) 1.0396(2) 0.5789(3) 0.0513(14) Uani 1 1 d . . . . .
H15A H 0.758411 1.063813 0.543844 0.077 Uiso 1 1 calc R U . . .
H15B H 0.871223 1.022568 0.587530 0.077 Uiso 1 1 calc R U . . .
H15C H 0.750049 1.067575 0.609323 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3467(4) 0.7495(2) 0.68303(16) 0.0192(7) Uani 1 1 d . . . . .
C17 C 0.4491(4) 0.69911(19) 0.69059(17) 0.0247(8) Uani 1 1 d . . . . .
H17 H 0.415320 0.656930 0.682518 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5994(5) 0.7107(2) 0.7098(2) 0.0318(9) Uani 1 1 d . . . . .
H18 H 0.668327 0.676349 0.715169 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6502(5) 0.7720(2) 0.7213(2) 0.0364(12) Uani 1 1 d . . . . .
H19 H 0.753557 0.779546 0.734708 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5496(5) 0.8226(2) 0.71310(19) 0.0316(9) Uani 1 1 d . . . . .
H20 H 0.584712 0.864861 0.719935 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3993(4) 0.81125(19) 0.69509(17) 0.0241(8) Uani 1 1 d . . . . .
H21 H 0.330472 0.845686 0.690792 0.029 Uiso 1 1 calc R U . . .
C22 C 0.0802(4) 0.66527(17) 0.68151(15) 0.0196(7) Uani 1 1 d . . . . .
C23 C -0.0665(4) 0.64762(19) 0.65964(16) 0.0254(8) Uani 1 1 d . . . . .
H23 H -0.124883 0.672965 0.631770 0.030 Uiso 1 1 calc R U . . .
C24 C -0.1267(5) 0.5929(2) 0.67874(19) 0.0300(9) Uani 1 1 d . . . . .
H24 H -0.226463 0.580718 0.663671 0.036 Uiso 1 1 calc R U . . .
C25 C -0.0434(5) 0.55603(19) 0.71936(19) 0.0324(9) Uani 1 1 d . . . . .
H25 H -0.084923 0.518155 0.731664 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0995(5) 0.5740(2) 0.7420(2) 0.0358(10) Uani 1 1 d . . . . .
H26 H 0.156146 0.548843 0.770440 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1623(4) 0.62896(19) 0.72369(18) 0.0292(9) Uani 1 1 d . . . . .
H27 H 0.260796 0.641553 0.739948 0.035 Uiso 1 1 calc R U . . .
C28 C 0.0557(4) 0.80142(17) 0.68258(16) 0.0185(7) Uani 1 1 d . . . . .
C29 C -0.0402(4) 0.84521(19) 0.65192(17) 0.0256(8) Uani 1 1 d . . . . .
H29 H -0.058455 0.843233 0.612169 0.031 Uiso 1 1 calc R U . . .
C30 C -0.1091(5) 0.89166(19) 0.67949(18) 0.0292(9) Uani 1 1 d . . . . .
H30 H -0.177216 0.920378 0.658451 0.035 Uiso 1 1 calc R U . . .
C31 C -0.0799(4) 0.89665(19) 0.73682(18) 0.0267(8) Uani 1 1 d . . . . .
H31 H -0.126310 0.929100 0.755245 0.032 Uiso 1 1 calc R U . . .
C32 C 0.0177(4) 0.85401(19) 0.76777(16) 0.0248(8) Uani 1 1 d . . . . .
H32 H 0.038877 0.857647 0.807395 0.030 Uiso 1 1 calc R U . . .
C33 C 0.0844(4) 0.80623(18) 0.74110(16) 0.0229(8) Uani 1 1 d . . . . .
H33 H 0.149641 0.776718 0.762489 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2710(5) 0.73876(19) 0.41926(18) 0.0240(8) Uani 1 1 d . . . . .
C35 C 0.3474(5) 0.7962(2) 0.42722(19) 0.0305(9) Uani 1 1 d . . . . .
H35 H 0.315739 0.827445 0.451128 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4704(5) 0.8085(2) 0.4003(2) 0.0409(11) Uani 1 1 d . . . . .
H36 H 0.523549 0.847344 0.406762 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5140(6) 0.7644(3) 0.3647(2) 0.0453(14) Uani 1 1 d . . . . .
H37 H 0.596742 0.773020 0.346104 0.054 Uiso 1 1 calc R U . . .
C38 C 0.4382(5) 0.7070(3) 0.3556(2) 0.0398(11) Uani 1 1 d . . . . .
H38 H 0.468182 0.676646 0.330586 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3183(4) 0.6943(2) 0.38334(17) 0.0293(9) Uani 1 1 d . . . . .
H39 H 0.267870 0.654695 0.377715 0.035 Uiso 1 1 calc R U . . .
C40 C 0.0084(4) 0.65971(18) 0.42384(15) 0.0214(7) Uani 1 1 d . . . . .
C41 C 0.0880(5) 0.60255(19) 0.42883(17) 0.0278(8) Uani 1 1 d . . . . .
H41 H 0.188808 0.601670 0.447765 0.033 Uiso 1 1 calc R U . . .
C42 C 0.0209(5) 0.5473(2) 0.40636(19) 0.0353(10) Uani 1 1 d . . . . .
H42 H 0.076882 0.508935 0.408684 0.042 Uiso 1 1 calc R U . . .
C43 C -0.1267(5) 0.5477(2) 0.38066(19) 0.0355(10) Uani 1 1 d . . . . .
H43 H -0.172130 0.509713 0.364940 0.043 Uiso 1 1 calc R U . . .
C44 C -0.2085(5) 0.6029(2) 0.37771(19) 0.0346(10) Uani 1 1 d . . . . .
H44 H -0.311384 0.602477 0.361167 0.042 Uiso 1 1 calc R U . . .
C45 C -0.1427(4) 0.6593(2) 0.39857(17) 0.0274(8) Uani 1 1 d . . . . .
H45 H -0.199673 0.697367 0.395749 0.033 Uiso 1 1 calc R U . . .
C46 C -0.0116(4) 0.79661(18) 0.41440(16) 0.0206(7) Uani 1 1 d . . . . .
C47 C -0.0700(4) 0.84695(18) 0.44052(17) 0.0256(8) Uani 1 1 d . . . . .
H47 H -0.055490 0.849309 0.480241 0.031 Uiso 1 1 calc R U . . .
C48 C -0.1505(5) 0.8944(2) 0.40815(19) 0.0319(9) Uani 1 1 d . . . . .
H48 H -0.191523 0.928847 0.425993 0.038 Uiso 1 1 calc R U . . .
C49 C -0.1708(5) 0.8914(2) 0.35013(19) 0.0340(10) Uani 1 1 d . . . . .
H49 H -0.226140 0.923477 0.328202 0.041 Uiso 1 1 calc R U . . .
C50 C -0.1102(4) 0.8416(2) 0.32464(18) 0.0321(9) Uani 1 1 d . . . . .
H50 H -0.123078 0.839888 0.284916 0.039 Uiso 1 1 calc R U . . .
C51 C -0.0308(5) 0.7940(2) 0.35582(17) 0.0283(8) Uani 1 1 d . . . . .
H51 H 0.010394 0.759855 0.337665 0.034 Uiso 1 1 calc R U . . .
Cl1 Cl -0.13047(10) 0.75222(5) 0.54012(4) 0.02358(19) Uani 1 1 d . . . . .
F1 F 0.6404(5) 0.4802(2) 0.77485(18) 0.0953(14) Uani 1 1 d . . . . .
F2 F 0.5400(7) 0.55138(19) 0.7149(2) 0.127(2) Uani 1 1 d . . . . .
F3 F 0.3971(4) 0.4747(2) 0.7429(3) 0.124(2) Uani 1 1 d . . . . .
F4 F 0.5776(8) 0.4538(2) 0.6857(2) 0.136(2) Uani 1 1 d . . . . .
Ir1 Ir 0.13300(2) 0.73136(2) 0.55196(2) 0.01593(8) Uani 1 1 d . . . . .
N1 N 0.2165(3) 0.82255(14) 0.55665(13) 0.0201(6) Uani 1 1 d . . . . .
N005 N 0.3566(4) 0.71872(16) 0.55609(14) 0.0174(6) Uani 1 1 d . . . . .
N008 N 0.4405(4) 0.76799(13) 0.55946(16) 0.0212(7) Uani 1 1 d . . . . .
O1 O 0.1401(2) 0.87254(14) 0.55536(10) 0.0237(6) Uani 1 1 d . . . . .
O2 O 0.0246(3) 0.59525(14) 0.54918(12) 0.0324(7) Uani 1 1 d . . . . .
P1 P 0.15219(12) 0.73712(4) 0.65271(5) 0.0156(2) Uani 1 1 d . . . . .
P2 P 0.10058(12) 0.73241(4) 0.45072(5) 0.0172(2) 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
B1 F2 1.285(8) . ?
B1 F1 1.354(9) . ?
B1 F3 1.385(10) . ?
B1 F4 1.452(10) . ?
C1 N008 1.354(5) . ?
C1 N1 1.361(5) . ?
C1 C2 1.478(5) . ?
C2 C7 1.390(6) . ?
C2 C3 1.405(5) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(6) . ?
C5 C15 1.493(6) . ?
C6 C7 1.386(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.393(5) . ?
C8 C9 1.402(5) . ?
C8 N005 1.439(5) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O2 1.120(5) . ?
C14 Ir1 1.909(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.400(6) . ?
C16 C17 1.401(5) . ?
C16 P1 1.808(4) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.390(5) . ?
C22 C23 1.394(5) . ?
C22 P1 1.830(4) . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.394(5) . ?
C28 C33 1.401(5) . ?
C28 P1 1.822(4) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.392(6) . ?
C34 C35 1.392(6) . ?
C34 P2 1.828(4) . ?
C35 C36 1.398(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.368(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.398(5) . ?
C40 C45 1.401(6) . ?
C40 P2 1.814(4) . ?
C41 C42 1.383(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.382(5) . ?
C46 C51 1.401(5) . ?
C46 P2 1.828(4) . ?
C47 C48 1.399(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.375(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
Cl1 Ir1 2.3892(10) . ?
Ir1 N005 2.022(3) . ?
Ir1 N1 2.061(3) . ?
Ir1 P1 2.4187(12) . ?
Ir1 P2 2.4198(12) . ?
N1 O1 1.257(4) . ?
N005 N008 1.280(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 B1 F1 111.3(6) . . ?
F2 B1 F3 114.0(8) . . ?
F1 B1 F3 107.5(7) . . ?
F2 B1 F4 108.2(7) . . ?
F1 B1 F4 103.9(7) . . ?
F3 B1 F4 111.4(6) . . ?
N008 C1 N1 117.2(3) . . ?
N008 C1 C2 117.2(3) . . ?
N1 C1 C2 125.6(3) . . ?
C7 C2 C3 118.7(4) . . ?
C7 C2 C1 124.1(3) . . ?
C3 C2 C1 117.1(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C15 122.3(4) . . ?
C4 C5 C15 119.6(4) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C13 C8 C9 120.9(4) . . ?
C13 C8 N005 120.5(3) . . ?
C9 C8 N005 118.5(3) . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 118.9(4) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
O2 C14 Ir1 177.9(3) . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.9(4) . . ?
C21 C16 P1 119.5(3) . . ?
C17 C16 P1 121.3(3) . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 C23 119.5(4) . . ?
C27 C22 P1 123.7(3) . . ?
C23 C22 P1 116.8(3) . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 119.7(4) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C33 119.1(3) . . ?
C29 C28 P1 125.2(3) . . ?
C33 C28 P1 115.6(3) . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C39 C34 C35 118.5(4) . . ?
C39 C34 P2 125.1(3) . . ?
C35 C34 P2 115.9(3) . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C34 120.9(4) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C41 C40 C45 118.8(4) . . ?
C41 C40 P2 119.9(3) . . ?
C45 C40 P2 121.3(3) . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
C40 C45 H45 120.2 . . ?
C47 C46 C51 119.9(4) . . ?
C47 C46 P2 124.8(3) . . ?
C51 C46 P2 115.2(3) . . ?
C46 C47 C48 119.6(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 121.2(4) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C46 119.4(4) . . ?
C50 C51 H51 120.3 . . ?
C46 C51 H51 120.3 . . ?
C14 Ir1 N005 100.34(14) . . ?
C14 Ir1 N1 176.48(14) . . ?
N005 Ir1 N1 76.53(12) . . ?
C14 Ir1 Cl1 82.70(11) . . ?
N005 Ir1 Cl1 174.95(10) . . ?
N1 Ir1 Cl1 100.54(9) . . ?
C14 Ir1 P1 92.48(11) . . ?
N005 Ir1 P1 92.81(10) . . ?
N1 Ir1 P1 86.10(9) . . ?
Cl1 Ir1 P1 91.09(4) . . ?
C14 Ir1 P2 89.89(11) . . ?
N005 Ir1 P2 90.41(10) . . ?
N1 Ir1 P2 91.73(9) . . ?
Cl1 Ir1 P2 85.54(4) . . ?
P1 Ir1 P2 175.60(3) . . ?
O1 N1 C1 121.5(3) . . ?
O1 N1 Ir1 125.9(2) . . ?
C1 N1 Ir1 112.6(2) . . ?
N008 N005 C8 114.2(3) . . ?
N008 N005 Ir1 118.2(3) . . ?
C8 N005 Ir1 127.4(2) . . ?
N005 N008 C1 115.5(3) . . ?
C16 P1 C28 103.08(18) . . ?
C16 P1 C22 110.27(18) . . ?
C28 P1 C22 104.03(18) . . ?
C16 P1 Ir1 108.81(13) . . ?
C28 P1 Ir1 118.44(13) . . ?
C22 P1 Ir1 111.75(12) . . ?
C40 P2 C46 105.48(19) . . ?
C40 P2 C34 106.30(18) . . ?
C46 P2 C34 100.58(18) . . ?
C40 P2 Ir1 109.18(12) . . ?
C46 P2 Ir1 117.40(13) . . ?
C34 P2 Ir1 116.77(14) . . ?

_refine_diff_density_max         1.674
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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-PF6
_database_code_depnum_ccdc_archive 'CCDC 2081549'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H42 Cl F6 Ir N3 O2 P3'
_chemical_formula_weight         1163.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.1651(7)
_cell_length_b                   21.6867(16)
_cell_length_c                   24.310(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.734(3)
_cell_angle_gamma                90
_cell_volume                     4762.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1840
_cell_measurement_theta_min      1.942
_cell_measurement_theta_max      27.113

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   0.930
_exptl_transmission_factor_max   0.970
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    3.028
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70933
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         27.113
_diffrn_reflns_theta_full        25.242
_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             10498
_reflns_number_gt                8471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10498
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8859(5) 0.8228(2) 0.5552(2) 0.0405(11) Uani 1 1 d . . . . .
C2 C 0.9756(6) 0.8795(2) 0.5582(2) 0.0449(12) Uani 1 1 d . . . . .
C3 C 1.1087(7) 0.8770(3) 0.5386(3) 0.0567(15) Uani 1 1 d . . . . .
H3 H 1.135515 0.841157 0.521858 0.068 Uiso 1 1 calc R U . . .
C4 C 1.2027(8) 0.9279(3) 0.5439(3) 0.0641(17) Uani 1 1 d . . . . .
H4 H 1.292509 0.925389 0.531071 0.077 Uiso 1 1 calc R U . . .
C5 C 1.1651(7) 0.9814(3) 0.5676(3) 0.0654(18) Uani 1 1 d . . . . .
C6 C 1.0333(8) 0.9830(3) 0.5883(3) 0.075(2) Uani 1 1 d . . . . .
H6 H 1.008758 1.018527 0.606180 0.090 Uiso 1 1 calc R U . . .
C7 C 0.9374(7) 0.9334(3) 0.5832(3) 0.0650(18) Uani 1 1 d . . . . .
H7 H 0.848124 0.936023 0.596432 0.078 Uiso 1 1 calc R U . . .
C8 C 0.9565(5) 0.6636(2) 0.5438(2) 0.0408(11) Uani 1 1 d . . . . .
C9 C 1.0675(6) 0.6651(3) 0.5130(2) 0.0524(13) Uani 1 1 d . . . . .
H9 H 1.089320 0.701549 0.495882 0.063 Uiso 1 1 calc R U . . .
C10 C 1.1485(6) 0.6113(3) 0.5072(3) 0.0658(18) Uani 1 1 d . . . . .
H10 H 1.224600 0.612123 0.486317 0.079 Uiso 1 1 calc R U . . .
C11 C 1.1163(8) 0.5581(3) 0.5320(3) 0.075(2) Uani 1 1 d . . . . .
H11 H 1.169405 0.522446 0.527576 0.090 Uiso 1 1 calc R U . . .
C12 C 1.0051(8) 0.5570(3) 0.5636(3) 0.0649(18) Uani 1 1 d . . . . .
H12 H 0.985389 0.520677 0.581362 0.078 Uiso 1 1 calc R U . . .
C13 C 0.9218(7) 0.6095(2) 0.5693(3) 0.0522(14) Uani 1 1 d . . . . .
H13 H 0.844660 0.608408 0.589701 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5931(6) 0.6468(3) 0.5472(2) 0.0444(12) Uani 1 1 d . . . . .
C15 C 1.2688(9) 1.0372(3) 0.5736(4) 0.104(3) Uani 1 1 d . . . . .
H15A H 1.260161 1.059072 0.607227 0.156 Uiso 1 1 calc R U . . .
H15B H 1.242326 1.064003 0.542095 0.156 Uiso 1 1 calc R U . . .
H15C H 1.369056 1.023437 0.575301 0.156 Uiso 1 1 calc R U . . .
C16 C 0.6111(6) 0.6695(2) 0.6788(2) 0.0413(11) Uani 1 1 d . . . . .
C17 C 0.4690(6) 0.6504(3) 0.6569(2) 0.0507(13) Uani 1 1 d . . . . .
H17 H 0.412785 0.673067 0.628422 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4092(7) 0.5976(3) 0.6770(3) 0.0602(16) Uani 1 1 d . . . . .
H18 H 0.314055 0.585037 0.661539 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4887(8) 0.5647(3) 0.7187(3) 0.071(2) Uani 1 1 d . . . . .
H19 H 0.448428 0.529217 0.731542 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6279(9) 0.5831(3) 0.7424(4) 0.082(2) Uani 1 1 d . . . . .
H20 H 0.681427 0.560479 0.771493 0.098 Uiso 1 1 calc R U . . .
C21 C 0.6901(7) 0.6364(3) 0.7225(3) 0.0639(17) Uani 1 1 d . . . . .
H21 H 0.784362 0.649251 0.738791 0.077 Uiso 1 1 calc R U . . .
C22 C 0.8732(5) 0.7484(2) 0.6777(2) 0.0352(10) Uani 1 1 d . . . . .
C23 C 0.9718(6) 0.6993(3) 0.6839(2) 0.0482(13) Uani 1 1 d . . . . .
H23 H 0.936126 0.659523 0.676265 0.058 Uiso 1 1 calc R U . . .
C24 C 1.1214(7) 0.7082(3) 0.7012(3) 0.0653(18) Uani 1 1 d . . . . .
H24 H 1.185814 0.674746 0.705731 0.078 Uiso 1 1 calc R U . . .
C25 C 1.1753(7) 0.7679(3) 0.7119(4) 0.069(2) Uani 1 1 d . . . . .
H25 H 1.276334 0.774321 0.722911 0.083 Uiso 1 1 calc R U . . .
C26 C 1.0803(6) 0.8173(3) 0.7063(3) 0.0618(16) Uani 1 1 d . . . . .
H26 H 1.116976 0.856982 0.713369 0.074 Uiso 1 1 calc R U . . .
C27 C 0.9289(5) 0.8079(2) 0.6899(2) 0.0439(11) Uani 1 1 d . . . . .
H27 H 0.864475 0.841331 0.687010 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5882(5) 0.8011(2) 0.6785(2) 0.0362(10) Uani 1 1 d . . . . .
C29 C 0.4963(6) 0.8437(3) 0.6477(2) 0.0533(14) Uani 1 1 d . . . . .
H29 H 0.479674 0.841964 0.608898 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4286(8) 0.8895(3) 0.6752(3) 0.0627(17) Uani 1 1 d . . . . .
H30 H 0.364211 0.917157 0.654297 0.075 Uiso 1 1 calc R U . . .
C31 C 0.4547(6) 0.8943(2) 0.7311(3) 0.0525(14) Uani 1 1 d . . . . .
H31 H 0.410289 0.925474 0.748717 0.063 Uiso 1 1 calc R U . . .
C32 C 0.5476(6) 0.8526(3) 0.7621(2) 0.0554(14) Uani 1 1 d . . . . .
H32 H 0.566104 0.855727 0.800839 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6140(6) 0.8058(3) 0.7360(2) 0.0503(13) Uani 1 1 d . . . . .
H33 H 0.676041 0.777676 0.757246 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5056(5) 0.7940(2) 0.4108(2) 0.0416(11) Uani 1 1 d . . . . .
C35 C 0.4842(8) 0.7924(3) 0.3527(3) 0.0628(16) Uani 1 1 d . . . . .
H35 H 0.525207 0.760634 0.334661 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4042(8) 0.8367(3) 0.3226(3) 0.0720(19) Uani 1 1 d . . . . .
H36 H 0.391188 0.834840 0.283902 0.086 Uiso 1 1 calc R U . . .
C37 C 0.3413(7) 0.8845(3) 0.3474(3) 0.0679(19) Uani 1 1 d . . . . .
H37 H 0.284672 0.914229 0.326044 0.082 Uiso 1 1 calc R U . . .
C38 C 0.3645(8) 0.8871(3) 0.4049(3) 0.0700(19) Uani 1 1 d . . . . .
H38 H 0.325574 0.919752 0.422674 0.084 Uiso 1 1 calc R U . . .
C39 C 0.4460(6) 0.8412(3) 0.4368(2) 0.0517(13) Uani 1 1 d . . . . .
H39 H 0.459547 0.842796 0.475584 0.062 Uiso 1 1 calc R U . . .
C40 C 0.5294(6) 0.6603(2) 0.4203(2) 0.0422(11) Uani 1 1 d . . . . .
C41 C 0.6083(7) 0.6047(2) 0.4263(3) 0.0564(15) Uani 1 1 d . . . . .
H41 H 0.706382 0.604233 0.444195 0.068 Uiso 1 1 calc R U . . .
C42 C 0.5408(8) 0.5509(3) 0.4058(3) 0.0668(18) Uani 1 1 d . . . . .
H42 H 0.594065 0.514237 0.409365 0.080 Uiso 1 1 calc R U . . .
C43 C 0.3953(8) 0.5510(3) 0.3801(3) 0.0683(18) Uani 1 1 d . . . . .
H43 H 0.350651 0.514403 0.366172 0.082 Uiso 1 1 calc R U . . .
C44 C 0.3158(7) 0.6047(3) 0.3751(3) 0.0608(16) Uani 1 1 d . . . . .
H44 H 0.216781 0.604470 0.358328 0.073 Uiso 1 1 calc R U . . .
C45 C 0.3829(6) 0.6596(3) 0.3948(2) 0.0506(13) Uani 1 1 d . . . . .
H45 H 0.328903 0.696078 0.390886 0.061 Uiso 1 1 calc R U . . .
C46 C 0.7852(6) 0.7402(3) 0.4151(2) 0.0434(12) Uani 1 1 d . . . . .
C47 C 0.8374(6) 0.6962(3) 0.3811(2) 0.0570(14) Uani 1 1 d . . . . .
H47 H 0.792856 0.657627 0.376044 0.068 Uiso 1 1 calc R U . . .
C48 C 0.9559(7) 0.7106(4) 0.3549(3) 0.0716(19) Uani 1 1 d . . . . .
H48 H 0.991675 0.681381 0.332551 0.086 Uiso 1 1 calc R U . . .
C49 C 1.0197(9) 0.7667(4) 0.3618(4) 0.088(3) Uani 1 1 d . . . . .
H49 H 1.098287 0.775639 0.343415 0.105 Uiso 1 1 calc R U . . .
C50 C 0.9730(7) 0.8109(3) 0.3949(3) 0.075(2) Uani 1 1 d . . . . .
H50 H 1.020523 0.848920 0.399968 0.090 Uiso 1 1 calc R U . . .
C51 C 0.8538(7) 0.7977(3) 0.4205(3) 0.0588(15) Uani 1 1 d . . . . .
H51 H 0.818099 0.827946 0.441937 0.071 Uiso 1 1 calc R U . . .
Cl1 Cl 0.39767(14) 0.75048(7) 0.53801(6) 0.0489(3) Uani 1 1 d . . . . .
F1 F -0.0902(7) 0.5250(3) 0.6843(3) 0.138(2) Uani 1 1 d . . . . .
F2 F 0.1447(7) 0.5296(5) 0.7099(4) 0.272(6) Uani 1 1 d . . . . .
F3 F 0.0051(10) 0.5533(4) 0.7705(4) 0.207(4) Uani 1 1 d . . . . .
F4 F 0.1458(8) 0.4709(4) 0.7798(3) 0.175(3) Uani 1 1 d . . . . .
F5 F -0.1046(9) 0.4672(4) 0.7544(4) 0.190(4) Uani 1 1 d . . . . .
F6 F 0.0328(10) 0.4379(4) 0.6992(4) 0.228(5) Uani 1 1 d . . . . .
Ir1 Ir 0.65670(2) 0.73110(2) 0.54779(2) 0.03138(8) Uani 1 1 d . . . . .
N1 N 0.7364(4) 0.81999(17) 0.55074(16) 0.0339(8) Uani 1 1 d . . . . .
N2 N 0.9569(5) 0.76836(16) 0.5533(2) 0.0396(10) Uani 1 1 d . . . . .
N3 N 0.8768(5) 0.71961(18) 0.55094(18) 0.0350(9) Uani 1 1 d . . . . .
O1 O 0.6602(3) 0.86797(18) 0.54909(15) 0.0494(10) Uani 1 1 d . . . . .
O2 O 0.5517(5) 0.59859(18) 0.54644(19) 0.0661(12) Uani 1 1 d . . . . .
P1 P 0.68124(14) 0.73795(5) 0.64875(5) 0.0320(3) Uani 1 1 d . . . . .
P2 P 0.61952(15) 0.73193(5) 0.44661(6) 0.0341(3) Uani 1 1 d . . . . .
P3 P 0.0313(3) 0.49622(10) 0.73152(11) 0.0890(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.353(6) . ?
C1 N1 1.357(6) . ?
C1 C2 1.474(7) . ?
C2 C3 1.384(8) . ?
C2 C7 1.388(8) . ?
C3 C4 1.392(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(9) . ?
C5 C15 1.530(8) . ?
C6 C7 1.382(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.362(7) . ?
C8 C13 1.388(8) . ?
C8 N3 1.443(6) . ?
C9 C10 1.403(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.356(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O2 1.112(6) . ?
C14 Ir1 1.917(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.382(8) . ?
C16 C17 1.384(7) . ?
C16 P1 1.818(5) . ?
C17 C18 1.392(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.350(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.410(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.388(7) . ?
C22 C27 1.402(7) . ?
C22 P1 1.795(5) . ?
C23 C24 1.378(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.380(7) . ?
C28 C29 1.383(7) . ?
C28 P1 1.826(5) . ?
C29 C30 1.399(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.345(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.365(8) . ?
C34 C35 1.393(8) . ?
C34 P2 1.830(5) . ?
C35 C36 1.346(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.374(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.379(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.399(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.380(7) . ?
C40 C41 1.401(8) . ?
C40 P2 1.823(5) . ?
C41 C42 1.374(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.374(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.369(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.394(8) . ?
C46 C47 1.399(8) . ?
C46 P2 1.822(5) . ?
C47 C48 1.382(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.350(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.366(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.376(8) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
Cl1 Ir1 2.3830(13) . ?
F1 P3 1.586(6) . ?
F2 P3 1.437(6) . ?
F3 P3 1.601(9) . ?
F4 P3 1.537(6) . ?
F5 P3 1.578(7) . ?
F6 P3 1.491(7) . ?
Ir1 N3 2.021(4) . ?
Ir1 N1 2.059(4) . ?
Ir1 P2 2.4253(13) . ?
Ir1 P1 2.4311(13) . ?
N1 O1 1.250(5) . ?
N2 N3 1.283(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 116.2(4) . . ?
N2 C1 C2 117.6(4) . . ?
N1 C1 C2 126.1(5) . . ?
C3 C2 C7 119.1(5) . . ?
C3 C2 C1 117.8(5) . . ?
C7 C2 C1 122.9(5) . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.2(6) . . ?
C4 C5 C15 121.0(7) . . ?
C6 C5 C15 120.7(7) . . ?
C7 C6 C5 121.9(6) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 119.4(6) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C9 C8 C13 121.0(5) . . ?
C9 C8 N3 119.0(5) . . ?
C13 C8 N3 119.9(5) . . ?
C8 C9 C10 119.4(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 118.5(6) . . ?
C8 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
O2 C14 Ir1 177.8(5) . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.5(5) . . ?
C21 C16 P1 123.9(4) . . ?
C17 C16 P1 117.6(4) . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 119.8(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.0(6) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C27 118.4(4) . . ?
C23 C22 P1 121.5(4) . . ?
C27 C22 P1 119.8(4) . . ?
C24 C23 C22 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C33 C28 C29 118.9(5) . . ?
C33 C28 P1 116.5(4) . . ?
C29 C28 P1 124.7(4) . . ?
C28 C29 C30 119.6(5) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 119.4(5) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.3(5) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C39 C34 C35 119.3(5) . . ?
C39 C34 P2 124.9(4) . . ?
C35 C34 P2 115.8(4) . . ?
C36 C35 C34 120.3(7) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 122.0(7) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 118.2(6) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 119.8(6) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C45 C40 C41 118.9(5) . . ?
C45 C40 P2 121.1(4) . . ?
C41 C40 P2 120.1(4) . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.5(6) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 120.4(6) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C51 C46 C47 118.2(5) . . ?
C51 C46 P2 116.3(4) . . ?
C47 C46 P2 125.1(4) . . ?
C48 C47 C46 119.5(6) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C49 C48 C47 120.3(7) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 122.3(7) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C51 118.2(7) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C50 C51 C46 121.5(6) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
C14 Ir1 N3 100.5(2) . . ?
C14 Ir1 N1 176.78(19) . . ?
N3 Ir1 N1 76.58(15) . . ?
C14 Ir1 Cl1 82.59(17) . . ?
N3 Ir1 Cl1 175.32(12) . . ?
N1 Ir1 Cl1 100.38(11) . . ?
C14 Ir1 P2 90.49(16) . . ?
N3 Ir1 P2 90.43(12) . . ?
N1 Ir1 P2 90.96(11) . . ?
Cl1 Ir1 P2 86.03(5) . . ?
C14 Ir1 P1 92.43(16) . . ?
N3 Ir1 P1 92.75(12) . . ?
N1 Ir1 P1 86.32(11) . . ?
Cl1 Ir1 P1 90.60(5) . . ?
P2 Ir1 P1 175.22(4) . . ?
O1 N1 C1 121.1(4) . . ?
O1 N1 Ir1 125.8(3) . . ?
C1 N1 Ir1 113.1(3) . . ?
N3 N2 C1 116.5(4) . . ?
N2 N3 C8 113.7(4) . . ?
N2 N3 Ir1 117.4(3) . . ?
C8 N3 Ir1 128.4(3) . . ?
C22 P1 C16 109.6(2) . . ?
C22 P1 C28 104.0(2) . . ?
C16 P1 C28 103.4(2) . . ?
C22 P1 Ir1 108.70(17) . . ?
C16 P1 Ir1 112.11(18) . . ?
C28 P1 Ir1 118.45(16) . . ?
C46 P2 C40 107.3(2) . . ?
C46 P2 C34 100.2(2) . . ?
C40 P2 C34 105.7(2) . . ?
C46 P2 Ir1 116.31(18) . . ?
C40 P2 Ir1 109.07(17) . . ?
C34 P2 Ir1 117.28(18) . . ?
F2 P3 F6 99.4(8) . . ?
F2 P3 F4 91.0(5) . . ?
F6 P3 F4 91.9(5) . . ?
F2 P3 F5 172.9(6) . . ?
F6 P3 F5 85.8(5) . . ?
F4 P3 F5 93.8(5) . . ?
F2 P3 F1 89.9(4) . . ?
F6 P3 F1 91.2(5) . . ?
F4 P3 F1 176.6(5) . . ?
F5 P3 F1 85.0(4) . . ?
F2 P3 F3 91.0(7) . . ?
F6 P3 F3 169.6(6) . . ?
F4 P3 F3 88.6(5) . . ?
F5 P3 F3 83.9(6) . . ?
F1 P3 F3 88.1(4) . . ?

_refine_diff_density_max         1.570
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.230

####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 2113016'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H44 Cl Ir N4 O3 P2'
_chemical_formula_weight         1062.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.8114(3)
_cell_length_b                   20.2555(6)
_cell_length_c                   19.2959(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.5810(10)
_cell_angle_gamma                90
_cell_volume                     4446.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    148(2)
_cell_measurement_reflns_used    9784
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.15

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   0.470
_exptl_transmission_factor_max   0.727
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.184
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      148(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54544
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.629
_diffrn_reflns_theta_max         27.175
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9826
_reflns_number_gt                8891
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9826
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_restrained_S_all      0.830
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3348(3) 0.58581(16) 0.33054(16) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.3753(3) 0.57912(18) 0.40989(17) 0.0278(8) Uani 1 1 d . . . . .
C3 C 0.3163(4) 0.5331(2) 0.4418(2) 0.0415(10) Uani 1 1 d . . . . .
H3 H 0.255042 0.506762 0.412900 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3488(5) 0.5266(3) 0.5165(2) 0.0604(15) Uani 1 1 d . . . . .
H4 H 0.309308 0.495761 0.538918 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4386(6) 0.5650(3) 0.5581(2) 0.0716(18) Uani 1 1 d . . . . .
H5 H 0.460243 0.560565 0.608935 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4966(5) 0.6096(3) 0.5260(2) 0.0574(14) Uani 1 1 d . . . . .
H6 H 0.558021 0.635690 0.555112 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4669(4) 0.6168(2) 0.45219(19) 0.0387(9) Uani 1 1 d . . . . .
H7 H 0.508245 0.647159 0.430448 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1975(3) 0.48170(15) 0.18628(16) 0.0210(6) Uani 1 1 d . . . . .
C9 C 0.1304(3) 0.44116(17) 0.21827(18) 0.0265(7) Uani 1 1 d . . . . .
H9 H 0.124164 0.450624 0.265312 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0731(3) 0.38709(18) 0.18100(19) 0.0305(7) Uani 1 1 d . . . . .
H10 H 0.026669 0.359561 0.202304 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0835(3) 0.37285(17) 0.1120(2) 0.0297(8) Uani 1 1 d . . . . .
H11 H 0.042890 0.336224 0.086036 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1525(3) 0.41208(16) 0.08216(18) 0.0269(7) Uani 1 1 d . . . . .
H12 H 0.161026 0.401655 0.035828 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2103(3) 0.46697(16) 0.11868(16) 0.0216(6) Uani 1 1 d . . . . .
H13 H 0.257767 0.493919 0.097522 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2810(2) 0.74062(15) 0.16734(15) 0.0154(6) Uani 1 1 d . . . . .
C15 C -0.0144(3) 0.72541(15) 0.15002(16) 0.0187(6) Uani 1 1 d . . . . .
C16 C -0.0991(3) 0.75640(17) 0.17776(17) 0.0261(7) Uani 1 1 d . . . . .
H16 H -0.107229 0.743996 0.223653 0.031 Uiso 1 1 calc R U . . .
C17 C -0.1709(3) 0.80508(19) 0.1384(2) 0.0310(8) Uani 1 1 d . . . . .
H17 H -0.228359 0.825755 0.157300 0.037 Uiso 1 1 calc R U . . .
C18 C -0.1592(3) 0.82368(19) 0.07155(19) 0.0318(8) Uani 1 1 d . . . . .
H18 H -0.207023 0.857822 0.045145 0.038 Uiso 1 1 calc R U . . .
C19 C -0.0769(3) 0.79202(18) 0.04336(17) 0.0286(7) Uani 1 1 d . . . . .
H19 H -0.070221 0.804139 -0.002947 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0050(3) 0.74343(17) 0.08143(16) 0.0241(7) Uani 1 1 d . . . . .
H20 H 0.050737 0.722195 0.061462 0.029 Uiso 1 1 calc R U . . .
C21 C -0.0299(3) 0.58959(16) 0.17702(17) 0.0208(6) Uani 1 1 d . . . . .
C22 C -0.0357(3) 0.55666(17) 0.11287(17) 0.0236(7) Uani 1 1 d . . . . .
H22 H 0.015253 0.569115 0.084505 0.028 Uiso 1 1 calc R U . . .
C23 C -0.1158(3) 0.50556(17) 0.09009(19) 0.0291(7) Uani 1 1 d . . . . .
H23 H -0.119895 0.483634 0.045963 0.035 Uiso 1 1 calc R U . . .
C24 C -0.1898(3) 0.48645(19) 0.1314(2) 0.0325(8) Uani 1 1 d . . . . .
H24 H -0.242695 0.450637 0.116595 0.039 Uiso 1 1 calc R U . . .
C25 C -0.1858(3) 0.51986(18) 0.1942(2) 0.0309(8) Uani 1 1 d . . . . .
H25 H -0.237145 0.507193 0.222202 0.037 Uiso 1 1 calc R U . . .
C26 C -0.1077(3) 0.57194(17) 0.21722(18) 0.0252(7) Uani 1 1 d . . . . .
H26 H -0.107314 0.595314 0.259973 0.030 Uiso 1 1 calc R U . . .
C27 C 0.0906(3) 0.68080(17) 0.29420(16) 0.0192(6) Uani 1 1 d . . . . .
C28 C 0.0880(3) 0.63398(18) 0.34672(19) 0.0274(9) Uani 1 1 d . . . . .
H28 H 0.068033 0.589480 0.333279 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1147(3) 0.6524(2) 0.41907(19) 0.0352(9) Uani 1 1 d . . . . .
H29 H 0.111413 0.620604 0.454665 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1460(3) 0.7167(2) 0.43887(18) 0.0359(9) Uani 1 1 d . . . . .
H30 H 0.164229 0.728897 0.488164 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1509(3) 0.7635(2) 0.38767(19) 0.0315(8) Uani 1 1 d . . . . .
H31 H 0.172824 0.807570 0.401860 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1236(3) 0.74586(18) 0.31473(16) 0.0249(7) Uani 1 1 d . . . . .
H32 H 0.127501 0.777874 0.279464 0.030 Uiso 1 1 calc R U . . .
C33 C 0.5752(3) 0.66022(17) 0.24665(15) 0.0194(6) Uani 1 1 d . . . . .
C34 C 0.6554(3) 0.62469(19) 0.29967(18) 0.0261(7) Uani 1 1 d . . . . .
H34 H 0.650264 0.577934 0.301257 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7435(3) 0.6582(2) 0.35060(19) 0.0343(8) Uani 1 1 d . . . . .
H35 H 0.798944 0.633993 0.386424 0.041 Uiso 1 1 calc R U . . .
C36 C 0.7502(3) 0.7258(2) 0.34896(19) 0.0346(8) Uani 1 1 d . . . . .
H36 H 0.809639 0.748111 0.384151 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6719(3) 0.76148(19) 0.29702(19) 0.0316(8) Uani 1 1 d . . . . .
H37 H 0.677597 0.808230 0.295928 0.038 Uiso 1 1 calc R U . . .
C38 C 0.5848(3) 0.72891(17) 0.24633(18) 0.0262(7) Uani 1 1 d . . . . .
H38 H 0.530398 0.753734 0.210614 0.031 Uiso 1 1 calc R U . . .
C39 C 0.5037(3) 0.65803(15) 0.09672(15) 0.0173(6) Uani 1 1 d . . . . .
C40 C 0.4286(3) 0.69354(15) 0.04087(16) 0.0204(6) Uani 1 1 d . . . . .
H40 H 0.348717 0.699997 0.040324 0.024 Uiso 1 1 calc R U . . .
C41 C 0.4713(3) 0.71934(16) -0.01383(16) 0.0252(7) Uani 1 1 d . . . . .
H41 H 0.420030 0.742822 -0.052299 0.030 Uiso 1 1 calc R U . . .
C42 C 0.5884(3) 0.71105(18) -0.01265(17) 0.0267(7) Uani 1 1 d . . . . .
H42 H 0.617153 0.729223 -0.050044 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6634(3) 0.67648(18) 0.04266(18) 0.0268(7) Uani 1 1 d . . . . .
H43 H 0.743496 0.670894 0.043290 0.032 Uiso 1 1 calc R U . . .
C44 C 0.6217(3) 0.64991(17) 0.09731(19) 0.0228(7) Uani 1 1 d . . . . .
H44 H 0.673349 0.626106 0.135307 0.027 Uiso 1 1 calc R U . . .
C45 C 0.4924(2) 0.53605(14) 0.16981(15) 0.0171(6) Uani 1 1 d . . . . .
C46 C 0.4950(3) 0.50664(15) 0.10431(16) 0.0199(6) Uani 1 1 d . . . . .
H46 H 0.486152 0.533230 0.062634 0.024 Uiso 1 1 calc R U . . .
C47 C 0.5107(3) 0.43860(17) 0.10013(17) 0.0254(7) Uani 1 1 d . . . . .
H47 H 0.510177 0.419029 0.055306 0.030 Uiso 1 1 calc R U . . .
C48 C 0.5268(3) 0.39978(17) 0.16022(18) 0.0258(7) Uani 1 1 d . . . . .
H48 H 0.539261 0.353663 0.157136 0.031 Uiso 1 1 calc R U . . .
C49 C 0.5248(3) 0.42772(16) 0.22543(18) 0.0255(7) Uani 1 1 d . . . . .
H49 H 0.536966 0.400830 0.267128 0.031 Uiso 1 1 calc R U . . .
C50 C 0.5052(3) 0.49485(16) 0.22991(16) 0.0199(6) Uani 1 1 d . . . . .
H50 H 0.500248 0.513240 0.274297 0.024 Uiso 1 1 calc R U . . .
C51 C 0.1468(5) 0.9000(3) 0.1538(4) 0.085(2) Uani 1 1 d . . . . .
H51A H 0.162989 0.871241 0.116778 0.128 Uiso 1 1 calc R U . . .
H51B H 0.083931 0.880708 0.171653 0.128 Uiso 1 1 calc R U . . .
H51C H 0.217997 0.904614 0.193639 0.128 Uiso 1 1 calc R U . . .
C52 C 0.1112(6) 0.9629(3) 0.1239(3) 0.0715(16) Uani 1 1 d . . . . .
Cl1 Cl 0.19296(7) 0.62011(4) 0.05983(4) 0.01994(15) Uani 1 1 d . . . . .
Ir1 Ir 0.26789(2) 0.63841(2) 0.18696(2) 0.01331(7) Uani 1 1 d . . . . .
N1 N 0.3378(3) 0.64235(12) 0.29405(15) 0.0167(6) Uani 1 1 d . . . . .
N2 N 0.2860(2) 0.53183(13) 0.29176(13) 0.0217(5) Uani 1 1 d . . . . .
N3 N 0.2523(2) 0.54003(13) 0.22289(13) 0.0186(5) Uani 1 1 d . . . . .
N4 N 0.0894(8) 1.0150(3) 0.1003(3) 0.127(3) Uani 1 1 d . . . . .
O1 O 0.3797(2) 0.69481(12) 0.32920(11) 0.0229(5) Uani 1 1 d . . . . .
O2 O 0.3192(2) 0.77793(12) 0.22735(13) 0.0299(5) Uani 1 1 d . . . . .
H2 H 0.335369 0.753363 0.263758 0.045 Uiso 1 1 calc R U . . .
O3 O 0.2575(2) 0.76569(12) 0.11128(12) 0.0293(5) Uani 1 1 d . . . . .
P1 P 0.07433(7) 0.65847(4) 0.20060(4) 0.01593(15) Uani 1 1 d . . . . .
P2 P 0.46002(7) 0.62358(4) 0.17341(4) 0.01560(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
C1 N1 1.350(4) . ?
C1 N2 1.362(4) . ?
C1 C2 1.483(4) . ?
C2 C7 1.394(6) . ?
C2 C3 1.401(5) . ?
C3 C4 1.396(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.385(4) . ?
C8 C9 1.395(4) . ?
C8 N3 1.438(4) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O3 1.159(4) . ?
C14 O2 1.354(3) . ?
C14 Ir1 2.118(3) . ?
C15 C16 1.403(4) . ?
C15 C20 1.406(4) . ?
C15 P1 1.827(3) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 C26 1.399(4) . ?
C21 P1 1.835(3) . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.394(5) . ?
C27 C32 1.401(5) . ?
C27 P1 1.821(3) . ?
C28 C29 1.397(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.393(5) . ?
C33 C38 1.396(5) . ?
C33 P2 1.835(3) . ?
C34 C35 1.400(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.397(4) . ?
C39 C44 1.400(4) . ?
C39 P2 1.831(3) . ?
C40 C41 1.388(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.404(4) . ?
C45 C46 1.405(4) . ?
C45 P2 1.819(3) . ?
C46 C47 1.396(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.415(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N4 1.150(7) . ?
Cl1 Ir1 2.4026(7) . ?
Ir1 N1 2.010(3) . ?
Ir1 N3 2.134(3) . ?
Ir1 P2 2.3721(8) . ?
Ir1 P1 2.4051(8) . ?
N1 O1 1.286(3) . ?
N2 N3 1.291(3) . ?
O2 H2 0.8400 . ?

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 C1 N2 117.4(3) . . ?
N1 C1 C2 124.7(3) . . ?
N2 C1 C2 117.8(3) . . ?
C7 C2 C3 120.4(3) . . ?
C7 C2 C1 122.6(3) . . ?
C3 C2 C1 117.0(3) . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 119.2(4) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
C13 C8 C9 120.5(3) . . ?
C13 C8 N3 119.4(3) . . ?
C9 C8 N3 120.0(3) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 119.1(3) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O3 C14 O2 119.7(3) . . ?
O3 C14 Ir1 125.8(2) . . ?
O2 C14 Ir1 114.6(2) . . ?
C16 C15 C20 119.2(3) . . ?
C16 C15 P1 119.6(2) . . ?
C20 C15 P1 121.1(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 P1 117.0(2) . . ?
C26 C21 P1 123.6(3) . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C28 C27 C32 119.5(3) . . ?
C28 C27 P1 122.3(3) . . ?
C32 C27 P1 117.5(2) . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 119.6(3) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C38 118.6(3) . . ?
C34 C33 P2 125.0(3) . . ?
C38 C33 P2 116.4(2) . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.5(4) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C33 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C40 C39 C44 119.4(3) . . ?
C40 C39 P2 124.1(2) . . ?
C44 C39 P2 116.4(2) . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.3(3) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
C50 C45 C46 117.9(3) . . ?
C50 C45 P2 121.7(2) . . ?
C46 C45 P2 120.2(2) . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.1(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C45 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 C51 175.8(8) . . ?
N1 Ir1 C14 96.63(10) . . ?
N1 Ir1 N3 75.55(9) . . ?
C14 Ir1 N3 171.04(10) . . ?
N1 Ir1 P2 88.72(8) . . ?
C14 Ir1 P2 89.19(8) . . ?
N3 Ir1 P2 94.93(7) . . ?
N1 Ir1 Cl1 173.02(7) . . ?
C14 Ir1 Cl1 89.59(8) . . ?
N3 Ir1 Cl1 98.47(7) . . ?
P2 Ir1 Cl1 88.22(3) . . ?
N1 Ir1 P1 91.18(8) . . ?
C14 Ir1 P1 88.39(8) . . ?
N3 Ir1 P1 87.41(7) . . ?
P2 Ir1 P1 177.55(3) . . ?
Cl1 Ir1 P1 92.15(3) . . ?
O1 N1 C1 119.1(3) . . ?
O1 N1 Ir1 124.6(2) . . ?
C1 N1 Ir1 116.2(2) . . ?
N3 N2 C1 115.5(3) . . ?
N2 N3 C8 111.9(2) . . ?
N2 N3 Ir1 115.1(2) . . ?
C8 N3 Ir1 132.39(19) . . ?
C14 O2 H2 109.5 . . ?
C27 P1 C15 103.76(15) . . ?
C27 P1 C21 108.63(15) . . ?
C15 P1 C21 100.46(14) . . ?
C27 P1 Ir1 107.49(10) . . ?
C15 P1 Ir1 119.49(10) . . ?
C21 P1 Ir1 116.02(10) . . ?
C45 P2 C39 103.46(14) . . ?
C45 P2 C33 107.68(14) . . ?
C39 P2 C33 99.02(14) . . ?
C45 P2 Ir1 110.17(10) . . ?
C39 P2 Ir1 121.76(10) . . ?
C33 P2 Ir1 113.41(10) . . ?

_refine_diff_density_max         1.289
_refine_diff_density_min         -2.201
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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-I3
_database_code_depnum_ccdc_archive 'CCDC 2081548'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H42 Cl I3 Ir N3 O2 P2'
_chemical_formula_weight         1399.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.5360(9)
_cell_length_b                   12.0602(10)
_cell_length_c                   19.3812(15)
_cell_angle_alpha                76.118(2)
_cell_angle_beta                 88.795(2)
_cell_angle_gamma                70.420(2)
_cell_volume                     2461.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   0.322
_exptl_transmission_factor_max   0.632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    4.756
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91549
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.850
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11299
_reflns_number_gt                10532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.7005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11299
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_restrained_S_all      0.774
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4221(3) 0.4150(3) 0.20304(16) 0.0303(6) Uani 1 1 d . . . . .
C2 C 0.4213(3) 0.5242(3) 0.14886(17) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.4016(4) 0.5395(3) 0.0757(2) 0.0454(8) Uani 1 1 d . . . . .
H3 H 0.391057 0.477415 0.058620 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3977(4) 0.6477(4) 0.0286(2) 0.0517(10) Uani 1 1 d . . . . .
H4 H 0.383338 0.657753 -0.019953 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4149(5) 0.7412(4) 0.0524(2) 0.0560(11) Uani 1 1 d . . . . .
C6 C 0.4366(6) 0.7240(4) 0.1243(3) 0.0647(13) Uani 1 1 d . . . . .
H6 H 0.449396 0.785326 0.141104 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4397(5) 0.6174(4) 0.1722(2) 0.0515(10) Uani 1 1 d . . . . .
H7 H 0.454281 0.608145 0.220638 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3299(3) 0.3524(3) 0.37902(17) 0.0299(6) Uani 1 1 d . . . . .
C9 C 0.3794(3) 0.2794(3) 0.44509(17) 0.0339(6) Uani 1 1 d . . . . .
H9 H 0.450819 0.212276 0.449311 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3212(4) 0.3072(4) 0.50572(19) 0.0420(8) Uani 1 1 d . . . . .
H10 H 0.354808 0.259198 0.550616 0.050 Uiso 1 1 calc R U . . .
C11 C 0.2141(4) 0.4055(4) 0.4994(2) 0.0491(9) Uani 1 1 d . . . . .
H11 H 0.175863 0.424153 0.539862 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1641(4) 0.4759(3) 0.4327(2) 0.0468(9) Uani 1 1 d . . . . .
H12 H 0.091250 0.541501 0.428649 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2205(3) 0.4507(3) 0.3714(2) 0.0403(7) Uani 1 1 d . . . . .
H13 H 0.186081 0.498197 0.326497 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5443(3) 0.0490(3) 0.23057(18) 0.0340(7) Uani 1 1 d . . . . .
C15 C 0.4051(8) 0.8609(5) -0.0002(3) 0.093(2) Uani 1 1 d . . . . .
H15A H 0.322907 0.917531 -0.002148 0.140 Uiso 1 1 calc R U . . .
H15B H 0.423390 0.847096 -0.046623 0.140 Uiso 1 1 calc R U . . .
H15C H 0.462699 0.893403 0.015021 0.140 Uiso 1 1 calc R U . . .
C16 C 0.2646(3) 0.0153(3) 0.25953(18) 0.0384(7) Uani 1 1 d . . . . .
C17 C 0.3550(4) -0.0930(3) 0.2905(2) 0.0431(8) Uani 1 1 d . . . . .
H17 H 0.428510 -0.093882 0.309759 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3350(5) -0.2022(4) 0.2927(3) 0.0578(11) Uani 1 1 d . . . . .
H18 H 0.395471 -0.275765 0.313949 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2273(5) -0.2018(5) 0.2640(3) 0.0689(15) Uani 1 1 d . . . . .
H19 H 0.215645 -0.274771 0.264746 0.083 Uiso 1 1 calc R U . . .
C20 C 0.1369(5) -0.0936(5) 0.2341(3) 0.0695(14) Uani 1 1 d . . . . .
H20 H 0.063495 -0.093514 0.215143 0.083 Uiso 1 1 calc R U . . .
C21 C 0.1534(4) 0.0151(4) 0.2319(3) 0.0557(10) Uani 1 1 d . . . . .
H21 H 0.091010 0.088085 0.212197 0.067 Uiso 1 1 calc R U . . .
C22 C 0.1578(3) 0.2205(3) 0.3153(2) 0.0373(7) Uani 1 1 d . . . . .
C23 C 0.1835(3) 0.1640(4) 0.3876(2) 0.0417(8) Uani 1 1 d . . . . .
H23 H 0.258720 0.102492 0.402875 0.050 Uiso 1 1 calc R U . . .
C24 C 0.0992(4) 0.1977(4) 0.4370(2) 0.0510(9) Uani 1 1 d . . . . .
H24 H 0.117282 0.159255 0.485121 0.061 Uiso 1 1 calc R U . . .
C25 C -0.0120(4) 0.2889(5) 0.4139(3) 0.0615(12) Uani 1 1 d . . . . .
H25 H -0.069019 0.313109 0.446777 0.074 Uiso 1 1 calc R U . . .
C26 C -0.0388(4) 0.3437(4) 0.3435(3) 0.0661(14) Uani 1 1 d . . . . .
H26 H -0.114249 0.405074 0.328600 0.079 Uiso 1 1 calc R U . . .
C27 C 0.0446(3) 0.3098(4) 0.2932(3) 0.0535(10) Uani 1 1 d . . . . .
H27 H 0.024357 0.346965 0.245036 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2258(3) 0.2489(4) 0.1648(2) 0.0483(9) Uani 1 1 d . . . . .
C29 C 0.1774(4) 0.3766(5) 0.1471(3) 0.0665(14) Uani 1 1 d . . . . .
H29 H 0.166030 0.418885 0.182399 0.080 Uiso 1 1 calc R U . . .
C30 C 0.1470(6) 0.4383(6) 0.0766(4) 0.095(2) Uani 1 1 d . . . . .
H30 H 0.113978 0.522701 0.064746 0.114 Uiso 1 1 calc R U . . .
C31 C 0.1640(7) 0.3788(9) 0.0244(4) 0.112(3) Uani 1 1 d . . . . .
H31 H 0.139368 0.422022 -0.022540 0.134 Uiso 1 1 calc R U . . .
C32 C 0.2188(7) 0.2522(8) 0.0407(3) 0.101(2) Uani 1 1 d . . . . .
H32 H 0.234531 0.211367 0.004658 0.121 Uiso 1 1 calc R U . . .
C33 C 0.2491(5) 0.1886(6) 0.1113(3) 0.0688(14) Uani 1 1 d . . . . .
H33 H 0.285447 0.104529 0.122562 0.083 Uiso 1 1 calc R U . . .
C34 C 0.8003(3) 0.0274(3) 0.34620(17) 0.0303(6) Uani 1 1 d . . . . .
C35 C 0.7955(3) -0.0859(3) 0.34583(18) 0.0350(7) Uani 1 1 d . . . . .
H35 H 0.722313 -0.093669 0.332295 0.042 Uiso 1 1 calc R U . . .
C36 C 0.9020(3) -0.1882(3) 0.3660(2) 0.0432(8) Uani 1 1 d . . . . .
H36 H 0.900750 -0.263993 0.363804 0.052 Uiso 1 1 calc R U . . .
C37 C 1.0080(3) -0.1771(3) 0.3891(2) 0.0454(8) Uani 1 1 d . . . . .
H37 H 1.077601 -0.245925 0.403837 0.054 Uiso 1 1 calc R U . . .
C38 C 1.0129(3) -0.0654(3) 0.3908(2) 0.0470(9) Uani 1 1 d . . . . .
H38 H 1.085243 -0.058813 0.406738 0.056 Uiso 1 1 calc R U . . .
C39 C 0.9102(3) 0.0366(3) 0.3688(2) 0.0394(7) Uani 1 1 d . . . . .
H39 H 0.913879 0.112430 0.368924 0.047 Uiso 1 1 calc R U . . .
C40 C 0.6685(3) 0.2473(3) 0.38482(17) 0.0305(6) Uani 1 1 d . . . . .
C41 C 0.6944(3) 0.1750(4) 0.4542(2) 0.0420(8) Uani 1 1 d . . . . .
H41 H 0.719478 0.090919 0.462349 0.050 Uiso 1 1 calc R U . . .
C42 C 0.6829(4) 0.2279(4) 0.5112(2) 0.0530(10) Uani 1 1 d . . . . .
H42 H 0.699963 0.179347 0.557519 0.064 Uiso 1 1 calc R U . . .
C43 C 0.6462(4) 0.3529(5) 0.4994(3) 0.0569(11) Uani 1 1 d . . . . .
H43 H 0.640585 0.388180 0.537674 0.068 Uiso 1 1 calc R U . . .
C44 C 0.6182(4) 0.4245(4) 0.4315(3) 0.0527(10) Uani 1 1 d . . . . .
H44 H 0.592591 0.508494 0.424019 0.063 Uiso 1 1 calc R U . . .
C45 C 0.6271(3) 0.3743(3) 0.3740(2) 0.0400(7) Uani 1 1 d . . . . .
H45 H 0.605923 0.424176 0.328168 0.048 Uiso 1 1 calc R U . . .
C46 C 0.7432(3) 0.2372(3) 0.23385(17) 0.0321(6) Uani 1 1 d . . . . .
C47 C 0.7975(4) 0.1592(4) 0.1908(2) 0.0485(9) Uani 1 1 d . . . . .
H47 H 0.799672 0.079103 0.203441 0.058 Uiso 1 1 calc R U . . .
C48 C 0.8482(5) 0.2014(5) 0.1289(2) 0.0633(12) Uani 1 1 d . . . . .
H48 H 0.883829 0.149238 0.099984 0.076 Uiso 1 1 calc R U . . .
C49 C 0.8466(5) 0.3172(5) 0.1100(2) 0.0652(13) Uani 1 1 d . . . . .
H49 H 0.882627 0.343616 0.068835 0.078 Uiso 1 1 calc R U . . .
C50 C 0.7918(6) 0.3969(5) 0.1515(3) 0.0736(15) Uani 1 1 d . . . . .
H50 H 0.790301 0.476818 0.138108 0.088 Uiso 1 1 calc R U . . .
C51 C 0.7385(4) 0.3567(4) 0.2138(2) 0.0527(10) Uani 1 1 d . . . . .
H51 H 0.700083 0.410084 0.241527 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.50149(7) 0.02116(7) 0.39523(4) 0.03478(16) Uani 1 1 d . . . . .
I2 I 0.87174(4) 0.73770(4) 0.17444(2) 0.07943(12) Uani 1 1 d . . . . .
I1A I 0.69922(18) 0.66862(16) 0.28428(16) 0.0543(4) Uani 0.797(18) 1 d . . . .
.
I3A I 1.0008(2) 0.8457(2) 0.06369(14) 0.1265(8) Uani 0.5 1 d . . P . .
I1B I 0.7105(10) 0.6621(8) 0.2719(9) 0.078(3) Uani 0.201(18) 1 d . . . . .
I3B I 1.0523(2) 0.7813(3) 0.08187(14) 0.1360(10) Uani 0.5 1 d . . P . .
Ir1 Ir 0.47571(2) 0.16894(2) 0.28312(2) 0.02460(5) Uani 1 1 d . . . . .
N1 N 0.4655(2) 0.3000(2) 0.19422(14) 0.0288(5) Uani 1 1 d . . . . .
N2 N 0.3796(2) 0.4268(2) 0.26702(14) 0.0303(5) Uani 1 1 d . . . . .
N3 N 0.3908(2) 0.3282(2) 0.31572(13) 0.0267(5) Uani 1 1 d . . . . .
O1 O 0.5031(2) 0.2776(2) 0.13656(12) 0.0410(5) Uani 1 1 d . . . . .
O2 O 0.5792(3) -0.0111(3) 0.19392(15) 0.0533(7) Uani 1 1 d . . . . .
P1 P 0.27505(7) 0.16366(8) 0.25601(4) 0.03085(16) Uani 1 1 d . . . . .
P2 P 0.67652(7) 0.17144(7) 0.31314(4) 0.02521(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
C1 N2 1.346(4) . ?
C1 N1 1.360(4) . ?
C1 C2 1.471(4) . ?
C2 C7 1.387(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(7) . ?
C5 C15 1.524(6) . ?
C6 C7 1.384(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.376(5) . ?
C8 C13 1.393(5) . ?
C8 N3 1.443(4) . ?
C9 C10 1.396(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O2 1.110(4) . ?
C14 Ir1 1.913(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.375(6) . ?
C16 C21 1.401(5) . ?
C16 P1 1.818(3) . ?
C17 C18 1.402(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.381(5) . ?
C22 C23 1.393(5) . ?
C22 P1 1.820(3) . ?
C23 C24 1.382(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.359(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.378(7) . ?
C28 C29 1.407(7) . ?
C28 P1 1.811(4) . ?
C29 C30 1.378(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.350(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.387(4) . ?
C34 C39 1.397(5) . ?
C34 P2 1.819(3) . ?
C35 C36 1.399(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.370(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.376(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.392(5) . ?
C40 C45 1.406(4) . ?
C40 P2 1.823(3) . ?
C41 C42 1.387(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.383(5) . ?
C46 C47 1.390(5) . ?
C46 P2 1.832(3) . ?
C47 C48 1.383(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.351(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.383(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.399(6) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
Cl1 Ir1 2.4083(8) . ?
I2 I3B 2.821(3) . ?
I2 I1B 2.832(15) . ?
I2 I3A 2.888(2) . ?
I2 I1A 3.044(3) . ?
Ir1 N1 2.014(3) . ?
Ir1 N3 2.085(2) . ?
Ir1 P1 2.4093(8) . ?
Ir1 P2 2.4120(8) . ?
N1 O1 1.247(3) . ?
N2 N3 1.298(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 116.2(3) . . ?
N2 C1 C2 119.0(3) . . ?
N1 C1 C2 124.8(3) . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 C1 117.7(3) . . ?
C3 C2 C1 123.8(3) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 C15 121.5(4) . . ?
C4 C5 C15 120.3(4) . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 C13 121.3(3) . . ?
C9 C8 N3 120.3(3) . . ?
C13 C8 N3 118.4(3) . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 118.2(4) . . ?
C12 C13 H13 120.9 . . ?
C8 C13 H13 120.9 . . ?
O2 C14 Ir1 172.8(3) . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.7(4) . . ?
C17 C16 P1 124.1(3) . . ?
C21 C16 P1 116.1(3) . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C27 C22 C23 118.7(4) . . ?
C27 C22 P1 124.8(3) . . ?
C23 C22 P1 116.4(3) . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 119.5(4) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C33 C28 C29 119.4(4) . . ?
C33 C28 P1 119.3(4) . . ?
C29 C28 P1 121.0(4) . . ?
C30 C29 C28 119.2(6) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 121.3(7) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.2(7) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C28 C33 C32 120.5(6) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C39 119.4(3) . . ?
C35 C34 P2 125.3(2) . . ?
C39 C34 P2 115.1(2) . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 119.6(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C34 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C41 C40 C45 118.8(3) . . ?
C41 C40 P2 117.5(3) . . ?
C45 C40 P2 123.4(3) . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 121.1(4) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
C51 C46 C47 119.6(3) . . ?
C51 C46 P2 124.8(3) . . ?
C47 C46 P2 115.5(3) . . ?
C48 C47 C46 119.7(4) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C51 119.6(4) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C46 C51 C50 119.7(4) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
I3B I2 I1B 172.6(2) . . ?
I3B I2 I3A 16.16(7) . . ?
I1B I2 I3A 170.76(16) . . ?
I3B I2 I1A 173.87(6) . . ?
I1B I2 I1A 3.7(3) . . ?
I3A I2 I1A 169.65(6) . . ?
C14 Ir1 N1 89.43(12) . . ?
C14 Ir1 N3 166.02(12) . . ?
N1 Ir1 N3 76.96(10) . . ?
C14 Ir1 Cl1 93.81(10) . . ?
N1 Ir1 Cl1 173.85(7) . . ?
N3 Ir1 Cl1 100.04(7) . . ?
C14 Ir1 P1 88.26(10) . . ?
N1 Ir1 P1 92.77(8) . . ?
N3 Ir1 P1 89.18(7) . . ?
Cl1 Ir1 P1 92.55(3) . . ?
C14 Ir1 P2 92.08(10) . . ?
N1 Ir1 P2 88.57(8) . . ?
N3 Ir1 P2 90.80(7) . . ?
Cl1 Ir1 P2 86.10(3) . . ?
P1 Ir1 P2 178.62(2) . . ?
O1 N1 C1 122.3(3) . . ?
O1 N1 Ir1 122.8(2) . . ?
C1 N1 Ir1 114.7(2) . . ?
N3 N2 C1 117.7(3) . . ?
N2 N3 C8 112.6(2) . . ?
N2 N3 Ir1 114.07(19) . . ?
C8 N3 Ir1 133.0(2) . . ?
C28 P1 C16 104.31(18) . . ?
C28 P1 C22 109.93(19) . . ?
C16 P1 C22 102.03(15) . . ?
C28 P1 Ir1 108.45(12) . . ?
C16 P1 Ir1 116.71(12) . . ?
C22 P1 Ir1 114.77(11) . . ?
C34 P2 C40 102.84(14) . . ?
C34 P2 C46 100.44(14) . . ?
C40 P2 C46 113.22(15) . . ?
C34 P2 Ir1 118.68(10) . . ?
C40 P2 Ir1 110.45(10) . . ?
C46 P2 Ir1 110.81(10) . . ?

_refine_diff_density_max         1.188
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.258

####################################################################### 
# 
# 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_2a-I3
_database_code_depnum_ccdc_archive 'CCDC 1864294'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H40 Cl I3 Ir N3 O2 P2'
_chemical_formula_weight         1385.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.752(4)
_cell_length_b                   36.699(10)
_cell_length_c                   29.745(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.752(9)
_cell_angle_gamma                90
_cell_volume                     14979(7)
_cell_formula_units_Z            12
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1425
_cell_measurement_theta_min      1.801
_cell_measurement_theta_max      27.094

_exptl_crystal_description       parallelopiped
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             7920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    4.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            220645
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.801
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             32790
_reflns_number_gt                24184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32790
_refine_ls_number_parameters     1675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2046(5) 0.32191(16) 0.6538(2) 0.0387(14) Uani 1 1 d . . . . .
C2 C 0.1225(5) 0.32238(18) 0.6834(2) 0.0468(16) Uani 1 1 d . . . . .
C3 C 0.1342(7) 0.3314(3) 0.7282(3) 0.077(3) Uani 1 1 d . . . . .
H3 H 0.195998 0.336813 0.740996 0.093 Uiso 1 1 calc R U . . .
C4 C 0.0546(8) 0.3326(3) 0.7545(3) 0.100(4) Uani 1 1 d . . . . .
H4 H 0.062051 0.339987 0.784431 0.119 Uiso 1 1 calc R U . . .
C5 C -0.0348(8) 0.3226(3) 0.7358(4) 0.096(4) Uani 1 1 d . . . . .
H5 H -0.087810 0.322595 0.753638 0.116 Uiso 1 1 calc R U . . .
C6 C -0.0487(7) 0.3128(3) 0.6917(4) 0.083(3) Uani 1 1 d . . . . .
H6 H -0.110350 0.306118 0.679895 0.100 Uiso 1 1 calc R U . . .
C7 C 0.0299(6) 0.3128(2) 0.6643(3) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.021059 0.306632 0.634017 0.081 Uiso 1 1 calc R U . . .
C8 C 0.2331(4) 0.33145(16) 0.53689(19) 0.0349(13) Uani 1 1 d . . . . .
C9 C 0.2924(5) 0.34883(16) 0.5082(2) 0.0439(15) Uani 1 1 d . . . . .
H9 H 0.351424 0.358824 0.519118 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2632(6) 0.3513(2) 0.4626(2) 0.0555(19) Uani 1 1 d . . . . .
H10 H 0.302481 0.363286 0.443028 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1759(6) 0.3360(2) 0.4464(2) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.156811 0.337555 0.415869 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1169(6) 0.3184(2) 0.4755(3) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.058278 0.308222 0.464393 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1444(5) 0.31591(19) 0.5207(2) 0.0480(16) Uani 1 1 d . . . . .
H13 H 0.104727 0.304092 0.540256 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4981(5) 0.30531(17) 0.6623(2) 0.0406(14) Uani 1 1 d . . . . .
C15 C 0.3612(4) 0.39673(16) 0.6877(2) 0.0384(14) Uani 1 1 d . . . . .
C16 C 0.2989(5) 0.42590(19) 0.6890(2) 0.0525(17) Uani 1 1 d . . . . .
H16 H 0.280554 0.438194 0.662446 0.063 Uiso 1 1 calc R U . . .
C17 C 0.2624(6) 0.4375(2) 0.7294(3) 0.065(2) Uani 1 1 d . . . . .
H17 H 0.220753 0.457451 0.729736 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2884(5) 0.4192(2) 0.7686(2) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.263607 0.426786 0.795440 0.072 Uiso 1 1 calc R U . . .
C19 C 0.3509(6) 0.3898(2) 0.7688(2) 0.0545(18) Uani 1 1 d . . . . .
H19 H 0.368863 0.377637 0.795417 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3865(5) 0.37882(17) 0.7282(2) 0.0441(15) Uani 1 1 d . . . . .
H20 H 0.428441 0.358928 0.728021 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5461(5) 0.39598(17) 0.6513(2) 0.0397(14) Uani 1 1 d . . . . .
C22 C 0.5611(5) 0.42925(19) 0.6731(2) 0.0514(17) Uani 1 1 d . . . . .
H22 H 0.507646 0.442696 0.681180 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6534(6) 0.4426(2) 0.6829(3) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.661780 0.464864 0.697569 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7322(6) 0.4235(3) 0.6714(3) 0.069(2) Uani 1 1 d . . . . .
H24 H 0.794630 0.432674 0.677731 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7194(5) 0.3905(2) 0.6503(3) 0.065(2) Uani 1 1 d . . . . .
H25 H 0.773810 0.377570 0.642424 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6266(5) 0.3759(2) 0.6404(2) 0.0487(16) Uani 1 1 d . . . . .
H26 H 0.619123 0.353131 0.626788 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3739(4) 0.41015(17) 0.5912(2) 0.0393(14) Uani 1 1 d . . . . .
C28 C 0.2739(5) 0.41548(19) 0.5822(2) 0.0470(16) Uani 1 1 d . . . . .
H28 H 0.229622 0.405219 0.600807 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2412(6) 0.4361(2) 0.5453(2) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.174720 0.440037 0.539645 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3051(6) 0.4508(2) 0.5171(2) 0.066(2) Uani 1 1 d . . . . .
H30 H 0.281848 0.464542 0.492428 0.079 Uiso 1 1 calc R U . . .
C31 C 0.4035(6) 0.44549(19) 0.5250(2) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.446361 0.455396 0.505445 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4393(5) 0.42551(17) 0.5619(2) 0.0471(16) Uani 1 1 d . . . . .
H32 H 0.506121 0.422223 0.567283 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3087(5) 0.23232(17) 0.6442(2) 0.0443(15) Uani 1 1 d . . . . .
C34 C 0.2081(5) 0.23590(19) 0.6463(2) 0.0519(17) Uani 1 1 d . . . . .
H34 H 0.171439 0.247314 0.623006 0.062 Uiso 1 1 calc R U . . .
C35 C 0.1628(7) 0.2225(2) 0.6830(3) 0.079(3) Uani 1 1 d . . . . .
H35 H 0.095626 0.224730 0.683894 0.095 Uiso 1 1 calc R U . . .
C36 C 0.2156(8) 0.2061(3) 0.7180(3) 0.093(3) Uani 1 1 d . . . . .
H36 H 0.184180 0.196854 0.742336 0.111 Uiso 1 1 calc R U . . .
C37 C 0.3151(8) 0.2033(3) 0.7170(3) 0.087(3) Uani 1 1 d . . . . .
H37 H 0.351609 0.193295 0.741433 0.105 Uiso 1 1 calc R U . . .
C38 C 0.3605(6) 0.2152(2) 0.6799(3) 0.064(2) Uani 1 1 d . . . . .
H38 H 0.427316 0.211736 0.678704 0.077 Uiso 1 1 calc R U . . .
C39 C 0.4866(5) 0.22812(18) 0.5972(2) 0.0460(16) Uani 1 1 d . . . . .
C40 C 0.5781(5) 0.24280(19) 0.5984(2) 0.0473(16) Uani 1 1 d . . . . .
H40 H 0.586236 0.267824 0.601886 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6590(6) 0.2206(2) 0.5945(3) 0.064(2) Uani 1 1 d . . . . .
H41 H 0.720890 0.230868 0.595174 0.077 Uiso 1 1 calc R U . . .
C42 C 0.6481(7) 0.1841(3) 0.5899(3) 0.078(3) Uani 1 1 d . . . . .
H42 H 0.702350 0.169282 0.587390 0.093 Uiso 1 1 calc R U . . .
C43 C 0.5560(8) 0.1690(2) 0.5888(4) 0.089(3) Uani 1 1 d . . . . .
H43 H 0.548499 0.143941 0.585858 0.106 Uiso 1 1 calc R U . . .
C44 C 0.4744(6) 0.1909(2) 0.5920(3) 0.074(3) Uani 1 1 d . . . . .
H44 H 0.412432 0.180643 0.590664 0.089 Uiso 1 1 calc R U . . .
C45 C 0.3136(5) 0.24557(16) 0.5452(2) 0.0381(14) Uani 1 1 d . . . . .
C46 C 0.2288(6) 0.22550(19) 0.5371(3) 0.0567(19) Uani 1 1 d . . . . .
H46 H 0.197034 0.216289 0.561322 0.068 Uiso 1 1 calc R U . . .
C47 C 0.1904(6) 0.2189(2) 0.4936(3) 0.070(2) Uani 1 1 d . . . . .
H47 H 0.134105 0.204994 0.488820 0.085 Uiso 1 1 calc R U . . .
C48 C 0.2355(7) 0.2329(2) 0.4575(3) 0.067(2) Uani 1 1 d . . . . .
H48 H 0.208689 0.229207 0.428303 0.081 Uiso 1 1 calc R U . . .
C49 C 0.3208(6) 0.2523(2) 0.4648(2) 0.060(2) Uani 1 1 d . . . . .
H49 H 0.352506 0.261420 0.440465 0.072 Uiso 1 1 calc R U . . .
C50 C 0.3596(5) 0.25832(19) 0.5087(2) 0.0523(17) Uani 1 1 d . . . . .
H50 H 0.417696 0.271184 0.513300 0.063 Uiso 1 1 calc R U . . .
C51 C 0.8176(5) 0.35101(16) 0.3421(2) 0.0392(14) Uani 1 1 d . . . . .
C52 C 0.9032(5) 0.35549(17) 0.3148(2) 0.0439(15) Uani 1 1 d . . . . .
C53 C 0.8979(7) 0.3509(2) 0.2684(3) 0.066(2) Uani 1 1 d . . . . .
H53 H 0.839308 0.344312 0.253157 0.080 Uiso 1 1 calc R U . . .
C54 C 0.9813(8) 0.3562(2) 0.2448(3) 0.086(3) Uani 1 1 d . . . . .
H54 H 0.978344 0.352520 0.213779 0.104 Uiso 1 1 calc R U . . .
C55 C 1.0669(8) 0.3666(3) 0.2667(4) 0.085(3) Uani 1 1 d . . . . .
H55 H 1.121234 0.370765 0.250312 0.101 Uiso 1 1 calc R U . . .
C56 C 1.0737(6) 0.3708(3) 0.3115(4) 0.089(3) Uani 1 1 d . . . . .
H56 H 1.132946 0.377325 0.326104 0.107 Uiso 1 1 calc R U . . .
C57 C 0.9915(5) 0.3656(2) 0.3365(3) 0.059(2) Uani 1 1 d . . . . .
H57 H 0.996332 0.368797 0.367550 0.071 Uiso 1 1 calc R U . . .
C58 C 0.7870(4) 0.33817(17) 0.45838(19) 0.0350(13) Uani 1 1 d . . . . .
C59 C 0.8681(5) 0.35744(19) 0.4758(2) 0.0453(15) Uani 1 1 d . . . . .
H59 H 0.903420 0.372146 0.457329 0.054 Uiso 1 1 calc R U . . .
C60 C 0.8951(5) 0.3543(2) 0.5213(3) 0.062(2) Uani 1 1 d . . . . .
H60 H 0.949848 0.366646 0.533287 0.075 Uiso 1 1 calc R U . . .
C61 C 0.8427(6) 0.3332(2) 0.5488(2) 0.063(2) Uani 1 1 d . . . . .
H61 H 0.861733 0.331486 0.579269 0.076 Uiso 1 1 calc R U . . .
C62 C 0.7623(6) 0.3146(2) 0.5316(2) 0.059(2) Uani 1 1 d . . . . .
H62 H 0.726908 0.300296 0.550531 0.071 Uiso 1 1 calc R U . . .
C63 C 0.7332(5) 0.31704(17) 0.4861(2) 0.0425(15) Uani 1 1 d . . . . .
H63 H 0.678331 0.304596 0.474398 0.051 Uiso 1 1 calc R U . . .
C64 C 0.5228(5) 0.35760(17) 0.3308(2) 0.0412(14) Uani 1 1 d . . . . .
C65 C 0.6666(5) 0.25422(18) 0.3992(2) 0.0429(15) Uani 1 1 d . . . . .
C66 C 0.7666(5) 0.25278(19) 0.4115(2) 0.0525(17) Uani 1 1 d . . . . .
H66 H 0.809758 0.266675 0.395876 0.063 Uiso 1 1 calc R U . . .
C67 C 0.8021(6) 0.2308(2) 0.4470(3) 0.066(2) Uani 1 1 d . . . . .
H67 H 0.868756 0.229419 0.454367 0.079 Uiso 1 1 calc R U . . .
C68 C 0.7385(8) 0.2111(2) 0.4710(3) 0.073(3) Uani 1 1 d . . . . .
H68 H 0.762167 0.196258 0.494667 0.088 Uiso 1 1 calc R U . . .
C69 C 0.6396(8) 0.2131(2) 0.4603(3) 0.084(3) Uani 1 1 d . . . . .
H69 H 0.596729 0.200176 0.477132 0.101 Uiso 1 1 calc R U . . .
C70 C 0.6037(6) 0.2346(2) 0.4243(2) 0.0578(19) Uani 1 1 d . . . . .
H70 H 0.536933 0.235619 0.417033 0.069 Uiso 1 1 calc R U . . .
C71 C 0.4936(5) 0.26637(17) 0.3405(2) 0.0429(15) Uani 1 1 d . . . . .
C72 C 0.4094(5) 0.2842(2) 0.3504(2) 0.0503(17) Uani 1 1 d . . . . .
H72 H 0.412982 0.306736 0.364824 0.060 Uiso 1 1 calc R U . . .
C73 C 0.3188(6) 0.2685(3) 0.3388(3) 0.069(2) Uani 1 1 d . . . . .
H73 H 0.262256 0.280498 0.345946 0.082 Uiso 1 1 calc R U . . .
C74 C 0.3119(6) 0.2352(3) 0.3169(3) 0.073(3) Uani 1 1 d . . . . .
H74 H 0.251499 0.224938 0.308822 0.088 Uiso 1 1 calc R U . . .
C75 C 0.3954(7) 0.2180(2) 0.3074(3) 0.068(2) Uani 1 1 d . . . . .
H75 H 0.391130 0.195653 0.292790 0.081 Uiso 1 1 calc R U . . .
C76 C 0.4869(6) 0.23247(19) 0.3188(3) 0.0575(19) Uani 1 1 d . . . . .
H76 H 0.542842 0.219887 0.312062 0.069 Uiso 1 1 calc R U . . .
C77 C 0.6768(5) 0.27541(16) 0.3017(2) 0.0410(14) Uani 1 1 d . . . . .
C78 C 0.6252(6) 0.2856(2) 0.2623(2) 0.0568(19) Uani 1 1 d . . . . .
H78 H 0.563142 0.295464 0.263447 0.068 Uiso 1 1 calc R U . . .
C79 C 0.6653(7) 0.2813(2) 0.2210(2) 0.062(2) Uani 1 1 d . . . . .
H79 H 0.628958 0.287140 0.194479 0.075 Uiso 1 1 calc R U . . .
C80 C 0.7592(6) 0.2682(2) 0.2192(3) 0.066(2) Uani 1 1 d . . . . .
H80 H 0.787206 0.266006 0.191719 0.079 Uiso 1 1 calc R U . . .
C81 C 0.8110(6) 0.2584(2) 0.2588(3) 0.069(2) Uani 1 1 d . . . . .
H81 H 0.874096 0.249456 0.257982 0.083 Uiso 1 1 calc R U . . .
C82 C 0.7697(5) 0.26200(19) 0.2994(2) 0.0521(17) Uani 1 1 d . . . . .
H82 H 0.805131 0.255189 0.325722 0.063 Uiso 1 1 calc R U . . .
C83 C 0.6898(5) 0.42370(17) 0.4481(2) 0.0403(14) Uani 1 1 d . . . . .
C84 C 0.7621(5) 0.45096(18) 0.4539(2) 0.0519(17) Uani 1 1 d . . . . .
H84 H 0.782779 0.463564 0.429152 0.062 Uiso 1 1 calc R U . . .
C85 C 0.8021(6) 0.4588(2) 0.4971(3) 0.063(2) Uani 1 1 d . . . . .
H85 H 0.851244 0.476128 0.501009 0.076 Uiso 1 1 calc R U . . .
C86 C 0.7690(6) 0.4409(2) 0.5346(3) 0.058(2) Uani 1 1 d . . . . .
H86 H 0.795460 0.446359 0.563338 0.070 Uiso 1 1 calc R U . . .
C87 C 0.6964(5) 0.4148(2) 0.5285(2) 0.0548(18) Uani 1 1 d . . . . .
H87 H 0.674448 0.402770 0.553469 0.066 Uiso 1 1 calc R U . . .
C88 C 0.6557(5) 0.40618(19) 0.4856(2) 0.0488(16) Uani 1 1 d . . . . .
H88 H 0.606214 0.388933 0.482033 0.059 Uiso 1 1 calc R U . . .
C89 C 0.6929(5) 0.43543(16) 0.3490(2) 0.0405(14) Uani 1 1 d . . . . .
C90 C 0.6381(6) 0.44832(19) 0.3117(2) 0.0549(18) Uani 1 1 d . . . . .
H90 H 0.570436 0.448674 0.311757 0.066 Uiso 1 1 calc R U . . .
C91 C 0.6828(8) 0.4606(2) 0.2747(3) 0.080(3) Uani 1 1 d . . . . .
H91 H 0.645358 0.468882 0.249633 0.096 Uiso 1 1 calc R U . . .
C92 C 0.7830(8) 0.4607(2) 0.2747(3) 0.082(3) Uani 1 1 d . . . . .
H92 H 0.813070 0.469045 0.249541 0.098 Uiso 1 1 calc R U . . .
C93 C 0.8392(6) 0.4482(2) 0.3123(3) 0.065(2) Uani 1 1 d . . . . .
H93 H 0.906872 0.448609 0.312470 0.078 Uiso 1 1 calc R U . . .
C94 C 0.7940(5) 0.43518(18) 0.3492(2) 0.0494(16) Uani 1 1 d . . . . .
H94 H 0.831057 0.426296 0.374135 0.059 Uiso 1 1 calc R U . . .
C95 C 0.5120(5) 0.43430(16) 0.3950(2) 0.0388(14) Uani 1 1 d . . . . .
C96 C 0.5118(6) 0.47221(19) 0.4009(3) 0.0568(19) Uani 1 1 d . . . . .
H96 H 0.570309 0.484996 0.403056 0.068 Uiso 1 1 calc R U . . .
C97 C 0.4237(6) 0.4907(2) 0.4034(3) 0.060(2) Uani 1 1 d . . . . .
H97 H 0.423723 0.515787 0.407670 0.072 Uiso 1 1 calc R U . . .
C98 C 0.3378(5) 0.4722(2) 0.3997(2) 0.0531(18) Uani 1 1 d . . . . .
H98 H 0.279491 0.485026 0.400202 0.064 Uiso 1 1 calc R U . . .
C99 C 0.3360(5) 0.43500(18) 0.3953(2) 0.0478(16) Uani 1 1 d . . . . .
H99 H 0.277073 0.422464 0.394021 0.057 Uiso 1 1 calc R U . . .
C100 C 0.4242(5) 0.41609(18) 0.3929(2) 0.0442(15) Uani 1 1 d . . . . .
H100 H 0.423407 0.390875 0.389798 0.053 Uiso 1 1 calc R U . . .
C101 C 0.2075(4) 0.53132(16) 0.1550(2) 0.0378(13) Uani 1 1 d . . . . .
C102 C 0.1273(5) 0.5424(2) 0.1825(2) 0.0491(16) Uani 1 1 d . . . . .
C103 C 0.0368(6) 0.5269(3) 0.1734(4) 0.096(3) Uani 1 1 d . . . . .
H103 H 0.026691 0.509947 0.150330 0.116 Uiso 1 1 calc R U . . .
C104 C -0.0406(8) 0.5372(4) 0.2001(5) 0.140(6) Uani 1 1 d . . . . .
H104 H -0.100531 0.525490 0.196541 0.169 Uiso 1 1 calc R U . . .
C105 C -0.0256(8) 0.5656(4) 0.2322(4) 0.148(6) Uani 1 1 d . . . . .
H105 H -0.077784 0.575650 0.246248 0.178 Uiso 1 1 calc R U . . .
C106 C 0.0633(7) 0.5773(4) 0.2415(4) 0.120(5) Uani 1 1 d . . . . .
H106 H 0.075121 0.592793 0.265954 0.144 Uiso 1 1 calc R U . . .
C107 C 0.1410(6) 0.5674(3) 0.2162(3) 0.086(3) Uani 1 1 d . . . . .
H107 H 0.201978 0.577874 0.222328 0.104 Uiso 1 1 calc R U . . .
C108 C 0.2272(5) 0.49813(18) 0.0446(2) 0.0412(14) Uani 1 1 d . . . . .
C109 C 0.1387(5) 0.4786(2) 0.0404(3) 0.063(2) Uani 1 1 d . . . . .
H109 H 0.104760 0.473562 0.065690 0.076 Uiso 1 1 calc R U . . .
C110 C 0.1033(6) 0.4672(2) -0.0017(3) 0.079(3) Uani 1 1 d . . . . .
H110 H 0.044543 0.454567 -0.004871 0.095 Uiso 1 1 calc R U . . .
C111 C 0.1544(6) 0.4743(3) -0.0391(3) 0.077(3) Uani 1 1 d . . . . .
H111 H 0.130070 0.466431 -0.067326 0.093 Uiso 1 1 calc R U . . .
C112 C 0.2410(6) 0.4930(2) -0.0347(3) 0.064(2) Uani 1 1 d . . . . .
H112 H 0.274810 0.497697 -0.060190 0.076 Uiso 1 1 calc R U . . .
C113 C 0.2784(5) 0.50482(19) 0.0067(2) 0.0479(16) Uani 1 1 d . . . . .
H113 H 0.337532 0.517197 0.009371 0.058 Uiso 1 1 calc R U . . .
C114 C 0.5021(5) 0.52148(16) 0.1667(2) 0.0387(14) Uani 1 1 d . . . . .
C115 C 0.3475(4) 0.58899(16) 0.0495(2) 0.0382(13) Uani 1 1 d . . . . .
C116 C 0.4043(5) 0.58908(19) 0.0121(2) 0.0518(17) Uani 1 1 d . . . . .
H116 H 0.471861 0.587711 0.016313 0.062 Uiso 1 1 calc R U . . .
C117 C 0.3602(6) 0.5912(2) -0.0314(2) 0.062(2) Uani 1 1 d . . . . .
H117 H 0.398158 0.590226 -0.056102 0.074 Uiso 1 1 calc R U . . .
C118 C 0.2608(7) 0.5947(2) -0.0377(3) 0.073(3) Uani 1 1 d . . . . .
H118 H 0.231983 0.596951 -0.066763 0.087 Uiso 1 1 calc R U . . .
C119 C 0.2033(6) 0.5951(2) -0.0013(3) 0.062(2) Uani 1 1 d . . . . .
H119 H 0.136060 0.597578 -0.005970 0.074 Uiso 1 1 calc R U . . .
C120 C 0.2453(5) 0.59164(17) 0.0420(2) 0.0459(16) Uani 1 1 d . . . . .
H120 H 0.206108 0.591081 0.066329 0.055 Uiso 1 1 calc R U . . .
C121 C 0.3520(4) 0.61108(15) 0.1449(2) 0.0367(13) Uani 1 1 d . . . . .
C122 C 0.2851(5) 0.63884(18) 0.1334(2) 0.0511(17) Uani 1 1 d . . . . .
H122 H 0.259364 0.641146 0.103839 0.061 Uiso 1 1 calc R U . . .
C123 C 0.2569(6) 0.6631(2) 0.1665(3) 0.067(2) Uani 1 1 d . . . . .
H123 H 0.211740 0.681324 0.158713 0.080 Uiso 1 1 calc R U . . .
C124 C 0.2944(5) 0.6605(2) 0.2095(3) 0.061(2) Uani 1 1 d . . . . .
H124 H 0.275505 0.677085 0.230868 0.074 Uiso 1 1 calc R U . . .
C125 C 0.3613(5) 0.6332(2) 0.2221(3) 0.0563(18) Uani 1 1 d . . . . .
H125 H 0.385906 0.631096 0.251843 0.068 Uiso 1 1 calc R U . . .
C126 C 0.3904(5) 0.60939(18) 0.1900(2) 0.0469(16) Uani 1 1 d . . . . .
H126 H 0.436538 0.591679 0.198170 0.056 Uiso 1 1 calc R U . . .
C127 C 0.5275(4) 0.60014(16) 0.1027(2) 0.0367(13) Uani 1 1 d . . . . .
C128 C 0.6129(4) 0.58020(19) 0.1068(2) 0.0448(15) Uani 1 1 d . . . . .
H128 H 0.610794 0.555046 0.110386 0.054 Uiso 1 1 calc R U . . .
C129 C 0.7025(5) 0.5980(2) 0.1054(2) 0.0576(19) Uani 1 1 d . . . . .
H129 H 0.759846 0.584531 0.107989 0.069 Uiso 1 1 calc R U . . .
C130 C 0.7073(5) 0.6346(2) 0.1004(3) 0.066(2) Uani 1 1 d . . . . .
H130 H 0.767477 0.646072 0.099252 0.079 Uiso 1 1 calc R U . . .
C131 C 0.6220(6) 0.6551(2) 0.0970(4) 0.075(3) Uani 1 1 d . . . . .
H131 H 0.624777 0.680321 0.094070 0.090 Uiso 1 1 calc R U . . .
C132 C 0.5330(5) 0.6377(2) 0.0980(3) 0.059(2) Uani 1 1 d . . . . .
H132 H 0.475982 0.651401 0.095435 0.071 Uiso 1 1 calc R U . . .
C133 C 0.5082(5) 0.43107(18) 0.1567(2) 0.0465(16) Uani 1 1 d . . . . .
C134 C 0.5944(5) 0.4457(2) 0.1440(2) 0.0550(19) Uani 1 1 d . . . . .
H134 H 0.593611 0.467576 0.128130 0.066 Uiso 1 1 calc R U . . .
C135 C 0.6834(6) 0.4281(3) 0.1546(3) 0.074(3) Uani 1 1 d . . . . .
H135 H 0.741246 0.437717 0.145206 0.088 Uiso 1 1 calc R U . . .
C136 C 0.6839(8) 0.3965(3) 0.1789(3) 0.091(4) Uani 1 1 d . . . . .
H136 H 0.742836 0.385213 0.187268 0.109 Uiso 1 1 calc R U . . .
C137 C 0.5974(9) 0.3810(3) 0.1913(3) 0.087(3) Uani 1 1 d . . . . .
H137 H 0.597784 0.358950 0.206669 0.104 Uiso 1 1 calc R U . . .
C138 C 0.5102(7) 0.3990(2) 0.1802(3) 0.069(2) Uani 1 1 d . . . . .
H138 H 0.452114 0.389122 0.188931 0.082 Uiso 1 1 calc R U . . .
C139 C 0.3254(5) 0.44918(16) 0.1941(2) 0.0412(14) Uani 1 1 d . . . . .
C140 C 0.3768(6) 0.4515(2) 0.2361(2) 0.0587(19) Uani 1 1 d . . . . .
H140 H 0.444556 0.451836 0.237660 0.070 Uiso 1 1 calc R U . . .
C141 C 0.3286(7) 0.4532(2) 0.2750(3) 0.070(2) Uani 1 1 d . . . . .
H141 H 0.364174 0.453916 0.302705 0.084 Uiso 1 1 calc R U . . .
C142 C 0.2281(8) 0.4538(2) 0.2737(3) 0.082(3) Uani 1 1 d . . . . .
H142 H 0.195990 0.455402 0.300168 0.098 Uiso 1 1 calc R U . . .
C143 C 0.1758(6) 0.4521(2) 0.2325(3) 0.072(2) Uani 1 1 d . . . . .
H143 H 0.108008 0.452478 0.231233 0.086 Uiso 1 1 calc R U . . .
C144 C 0.2239(5) 0.44977(17) 0.1929(2) 0.0483(16) Uani 1 1 d . . . . .
H144 H 0.187985 0.448610 0.165296 0.058 Uiso 1 1 calc R U . . .
C145 C 0.3312(5) 0.42202(16) 0.1009(2) 0.0402(14) Uani 1 1 d . . . . .
C146 C 0.3582(5) 0.42510(18) 0.0568(2) 0.0525(17) Uani 1 1 d . . . . .
H146 H 0.401980 0.443053 0.049226 0.063 Uiso 1 1 calc R U . . .
C147 C 0.3195(7) 0.4014(2) 0.0243(3) 0.071(2) Uani 1 1 d . . . . .
H147 H 0.338013 0.403474 -0.005150 0.086 Uiso 1 1 calc R U . . .
C148 C 0.2553(7) 0.3751(2) 0.0343(3) 0.080(3) Uani 1 1 d . . . . .
H148 H 0.228101 0.359809 0.011917 0.097 Uiso 1 1 calc R U . . .
C149 C 0.2306(7) 0.3712(2) 0.0785(4) 0.084(3) Uani 1 1 d . . . . .
H149 H 0.188058 0.352798 0.085883 0.100 Uiso 1 1 calc R U . . .
C150 C 0.2688(6) 0.39461(18) 0.1121(3) 0.062(2) Uani 1 1 d . . . . .
H150 H 0.252251 0.391763 0.141712 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.50198(12) 0.32726(5) 0.56018(5) 0.0451(4) Uani 1 1 d . . . . .
Cl2 Cl 0.52122(12) 0.33481(4) 0.43367(5) 0.0422(3) Uani 1 1 d . . . . .
Cl3 Cl 0.49684(11) 0.50523(5) 0.06214(5) 0.0440(4) Uani 1 1 d . . . . .
I1 I 0.94467(5) 0.23247(2) 0.57530(3) 0.1056(3) Uani 1 1 d . . . . .
I2 I 0.95533(4) 0.15616(2) 0.60217(2) 0.0828(2) Uani 1 1 d . . . . .
I3 I 0.96833(5) 0.07897(2) 0.62856(3) 0.1043(3) Uani 1 1 d . . . . .
I4 I 1.01774(4) 0.41159(2) 0.63227(2) 0.07607(17) Uani 1 1 d . . . . .
I5 I 0.98742(4) 0.48688(2) 0.60370(2) 0.07039(17) Uani 1 1 d . . . . .
I6 I 0.94412(5) 0.56101(2) 0.56990(3) 0.0911(2) Uani 1 1 d . . . . .
I7 I 0.99160(6) 0.61496(3) 0.08692(5) 0.1827(6) Uani 1 1 d . . . . .
I8 I 0.98123(4) 0.68998(2) 0.11753(2) 0.07186(17) Uani 1 1 d . . . . .
I9 I 0.96765(5) 0.76518(2) 0.14780(3) 0.1014(3) Uani 1 1 d . . . . .
Ir1 Ir 0.39430(2) 0.31797(2) 0.62005(2) 0.03091(7) Uani 1 1 d . . . . .
Ir2 Ir 0.62669(2) 0.34781(2) 0.37432(2) 0.03106(7) Uani 1 1 d . . . . .
Ir3 Ir 0.39505(2) 0.51676(2) 0.12335(2) 0.02963(7) Uani 1 1 d . . . . .
N1 N 0.2976(4) 0.31333(13) 0.66763(16) 0.0342(11) Uani 1 1 d . . . . .
N2 N 0.1864(4) 0.32846(14) 0.60926(17) 0.0382(11) Uani 1 1 d . . . . .
N3 N 0.2607(3) 0.32860(13) 0.58397(16) 0.0334(10) Uani 1 1 d . . . . .
N4 N 0.7239(4) 0.35477(13) 0.32713(16) 0.0346(11) Uani 1 1 d . . . . .
N5 N 0.8359(4) 0.34442(13) 0.38703(17) 0.0351(11) Uani 1 1 d . . . . .
N6 N 0.7608(4) 0.34124(12) 0.41086(15) 0.0314(10) Uani 1 1 d . . . . .
N7 N 0.3018(3) 0.52878(13) 0.17062(15) 0.0330(11) Uani 1 1 d . . . . .
N8 N 0.1864(4) 0.52117(13) 0.11162(18) 0.0388(12) Uani 1 1 d . . . . .
N9 N 0.2590(4) 0.51247(14) 0.08793(16) 0.0371(11) Uani 1 1 d . . . . .
O1 O 0.3219(3) 0.30362(13) 0.70719(14) 0.0481(11) Uani 1 1 d . . . . .
O2 O 0.5542(4) 0.29831(15) 0.69062(17) 0.0634(14) Uani 1 1 d . . . . .
O3 O 0.6984(4) 0.36308(13) 0.28690(14) 0.0502(12) Uani 1 1 d . . . . .
O4 O 0.4671(4) 0.36384(15) 0.30189(17) 0.0599(13) Uani 1 1 d . . . . .
O5 O 0.3298(3) 0.53466(12) 0.21137(14) 0.0442(10) Uani 1 1 d . . . . .
O6 O 0.5597(4) 0.52374(14) 0.19503(18) 0.0634(14) Uani 1 1 d . . . . .
P1 P 0.41911(11) 0.38192(4) 0.63771(5) 0.0330(3) Uani 1 1 d . . . . .
P2 P 0.37416(11) 0.25420(4) 0.60041(5) 0.0347(3) Uani 1 1 d . . . . .
P3 P 0.61696(11) 0.28387(4) 0.35452(5) 0.0342(3) Uani 1 1 d . . . . .
P4 P 0.63094(11) 0.41230(4) 0.39355(5) 0.0332(3) Uani 1 1 d . . . . .
P5 P 0.40424(11) 0.58096(4) 0.10465(5) 0.0322(3) Uani 1 1 d . . . . .
P6 P 0.38963(12) 0.45270(4) 0.14284(5) 0.0349(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.353(8) . ?
C1 N1 1.355(8) . ?
C1 C2 1.476(8) . ?
C2 C3 1.372(10) . ?
C2 C7 1.405(11) . ?
C3 C4 1.387(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.360(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.375(8) . ?
C8 C13 1.404(9) . ?
C8 N3 1.431(7) . ?
C9 C10 1.391(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O2 1.133(8) . ?
C14 Ir1 1.897(7) . ?
C15 C16 1.374(9) . ?
C15 C20 1.395(9) . ?
C15 P1 1.816(6) . ?
C16 C17 1.400(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.392(9) . ?
C21 C26 1.387(9) . ?
C21 P1 1.840(6) . ?
C22 C23 1.374(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.354(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.397(8) . ?
C27 C32 1.411(9) . ?
C27 P1 1.806(6) . ?
C28 C29 1.383(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.390(10) . ?
C33 C34 1.396(9) . ?
C33 P2 1.818(7) . ?
C34 C35 1.380(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.374(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(12) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.366(9) . ?
C39 C44 1.385(10) . ?
C39 P2 1.827(7) . ?
C40 C41 1.390(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.354(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.381(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.386(11) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.376(9) . ?
C45 C46 1.388(9) . ?
C45 P2 1.819(6) . ?
C46 C47 1.387(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.374(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.378(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.396(9) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 N4 1.343(8) . ?
C51 N5 1.366(8) . ?
C51 C52 1.482(9) . ?
C52 C57 1.388(10) . ?
C52 C53 1.386(10) . ?
C53 C54 1.398(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.362(14) . ?
C54 H54 0.9300 . ?
C55 C56 1.339(14) . ?
C55 H55 0.9300 . ?
C56 C57 1.407(10) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C63 1.381(8) . ?
C58 C59 1.392(8) . ?
C58 N6 1.440(7) . ?
C59 C60 1.383(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.364(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.370(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.390(9) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 O4 1.138(8) . ?
C64 Ir2 1.897(7) . ?
C65 C70 1.381(9) . ?
C65 C66 1.402(9) . ?
C65 P3 1.816(7) . ?
C66 C67 1.391(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.372(12) . ?
C67 H67 0.9300 . ?
C68 C69 1.378(13) . ?
C68 H68 0.9300 . ?
C69 C70 1.393(10) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.380(9) . ?
C71 C76 1.402(9) . ?
C71 P3 1.836(7) . ?
C72 C73 1.396(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.384(12) . ?
C73 H73 0.9300 . ?
C74 C75 1.355(12) . ?
C74 H74 0.9300 . ?
C75 C76 1.386(10) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C82 1.374(9) . ?
C77 C78 1.382(9) . ?
C77 P3 1.846(6) . ?
C78 C79 1.389(10) . ?
C78 H78 0.9300 . ?
C79 C80 1.381(11) . ?
C79 H79 0.9300 . ?
C80 C81 1.384(11) . ?
C80 H80 0.9300 . ?
C81 C82 1.372(10) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C88 1.394(9) . ?
C83 C84 1.413(9) . ?
C83 P4 1.815(6) . ?
C84 C85 1.394(10) . ?
C84 H84 0.9300 . ?
C85 C86 1.395(11) . ?
C85 H85 0.9300 . ?
C86 C87 1.387(10) . ?
C86 H86 0.9300 . ?
C87 C88 1.396(9) . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C89 C90 1.383(9) . ?
C89 C94 1.390(9) . ?
C89 P4 1.829(6) . ?
C90 C91 1.371(11) . ?
C90 H90 0.9300 . ?
C91 C92 1.378(13) . ?
C91 H91 0.9300 . ?
C92 C93 1.395(12) . ?
C92 H92 0.9300 . ?
C93 C94 1.384(10) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C95 C100 1.377(9) . ?
C95 C96 1.402(9) . ?
C95 P4 1.828(6) . ?
C96 C97 1.395(10) . ?
C96 H96 0.9300 . ?
C97 C98 1.360(11) . ?
C97 H97 0.9300 . ?
C98 C99 1.373(10) . ?
C98 H98 0.9300 . ?
C99 C100 1.404(9) . ?
C99 H99 0.9300 . ?
C100 H100 0.9300 . ?
C101 N7 1.351(7) . ?
C101 N8 1.356(8) . ?
C101 C102 1.474(8) . ?
C102 C107 1.363(10) . ?
C102 C103 1.379(11) . ?
C103 C104 1.420(13) . ?
C103 H103 0.9300 . ?
C104 C105 1.419(17) . ?
C104 H104 0.9300 . ?
C105 C106 1.308(14) . ?
C105 H105 0.9300 . ?
C106 C107 1.394(11) . ?
C106 H106 0.9300 . ?
C107 H107 0.9300 . ?
C108 C113 1.389(9) . ?
C108 C109 1.409(9) . ?
C108 N9 1.434(8) . ?
C109 C110 1.379(10) . ?
C109 H109 0.9300 . ?
C110 C111 1.379(12) . ?
C110 H110 0.9300 . ?
C111 C112 1.373(11) . ?
C111 H111 0.9300 . ?
C112 C113 1.375(10) . ?
C112 H112 0.9300 . ?
C113 H113 0.9300 . ?
C114 O6 1.121(7) . ?
C114 Ir3 1.900(6) . ?
C115 C116 1.401(9) . ?
C115 C120 1.411(8) . ?
C115 P5 1.794(6) . ?
C116 C117 1.394(10) . ?
C116 H116 0.9300 . ?
C117 C118 1.374(12) . ?
C117 H117 0.9300 . ?
C118 C119 1.382(12) . ?
C118 H118 0.9300 . ?
C119 C120 1.384(9) . ?
C119 H119 0.9300 . ?
C120 H120 0.9300 . ?
C121 C126 1.410(9) . ?
C121 C122 1.400(9) . ?
C121 P5 1.811(6) . ?
C122 C123 1.401(10) . ?
C122 H122 0.9300 . ?
C123 C124 1.351(11) . ?
C123 H123 0.9300 . ?
C124 C125 1.396(11) . ?
C124 H124 0.9300 . ?
C125 C126 1.372(9) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C127 C132 1.389(9) . ?
C127 C128 1.383(8) . ?
C127 P5 1.839(6) . ?
C128 C129 1.399(9) . ?
C128 H128 0.9300 . ?
C129 C130 1.353(11) . ?
C129 H129 0.9300 . ?
C130 C131 1.392(12) . ?
C130 H130 0.9300 . ?
C131 C132 1.382(10) . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
C133 C138 1.368(10) . ?
C133 C134 1.376(10) . ?
C133 P6 1.836(7) . ?
C134 C135 1.402(10) . ?
C134 H134 0.9300 . ?
C135 C136 1.365(14) . ?
C135 H135 0.9300 . ?
C136 C137 1.390(14) . ?
C136 H136 0.9300 . ?
C137 C138 1.390(12) . ?
C137 H137 0.9300 . ?
C138 H138 0.9300 . ?
C139 C144 1.395(9) . ?
C139 C140 1.396(9) . ?
C139 P6 1.816(6) . ?
C140 C141 1.374(10) . ?
C140 H140 0.9300 . ?
C141 C142 1.380(12) . ?
C141 H141 0.9300 . ?
C142 C143 1.381(12) . ?
C142 H142 0.9300 . ?
C143 C144 1.392(9) . ?
C143 H143 0.9300 . ?
C144 H144 0.9300 . ?
C145 C146 1.391(9) . ?
C145 C150 1.377(9) . ?
C145 P6 1.827(6) . ?
C146 C147 1.382(10) . ?
C146 H146 0.9300 . ?
C147 C148 1.355(12) . ?
C147 H147 0.9300 . ?
C148 C149 1.386(13) . ?
C148 H148 0.9300 . ?
C149 C150 1.392(11) . ?
C149 H149 0.9300 . ?
C150 H150 0.9300 . ?
Cl1 Ir1 2.4136(16) . ?
Cl2 Ir2 2.4048(16) . ?
Cl3 Ir3 2.4055(15) . ?
I1 I2 2.9136(13) . ?
I2 I3 2.9420(13) . ?
I4 I5 2.9131(12) . ?
I5 I6 2.9475(12) . ?
I7 I8 2.9061(13) . ?
I8 I9 2.9128(12) . ?
Ir1 N1 2.012(5) . ?
Ir1 N3 2.103(5) . ?
Ir1 P2 2.4240(17) . ?
Ir1 P1 2.4240(17) . ?
Ir2 N4 2.017(5) . ?
Ir2 N6 2.092(5) . ?
Ir2 P3 2.4209(17) . ?
Ir2 P4 2.4347(16) . ?
Ir3 N7 2.013(4) . ?
Ir3 N9 2.092(5) . ?
Ir3 P6 2.4239(17) . ?
Ir3 P5 2.4260(16) . ?
N1 O1 1.254(6) . ?
N2 N3 1.308(7) . ?
N4 O3 1.262(6) . ?
N5 N6 1.296(7) . ?
N7 O5 1.266(6) . ?
N8 N9 1.299(7) . ?

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
N2 C1 N1 116.7(5) . . ?
N2 C1 C2 118.9(6) . . ?
N1 C1 C2 124.4(6) . . ?
C3 C2 C7 119.9(7) . . ?
C3 C2 C1 122.5(7) . . ?
C7 C2 C1 117.7(7) . . ?
C4 C3 C2 120.6(9) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.9(9) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 122.0(9) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 119.9(10) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 118.7(9) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
C9 C8 C13 120.9(6) . . ?
C9 C8 N3 120.8(6) . . ?
C13 C8 N3 118.3(6) . . ?
C8 C9 C10 119.4(7) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 120.1(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.5(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 119.0(7) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
O2 C14 Ir1 173.6(6) . . ?
C16 C15 C20 117.7(6) . . ?
C16 C15 P1 124.3(5) . . ?
C20 C15 P1 117.9(5) . . ?
C15 C16 C17 121.4(7) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 119.6(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.8(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 118.6(7) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C15 121.9(6) . . ?
C19 C20 H20 119.0 . . ?
C15 C20 H20 119.0 . . ?
C22 C21 C26 118.7(6) . . ?
C22 C21 P1 117.2(5) . . ?
C26 C21 P1 124.1(5) . . ?
C21 C22 C23 121.2(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 120.3(8) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.5(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.7(7) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 118.5(7) . . ?
C25 C26 H26 120.8 . . ?
C21 C26 H26 120.8 . . ?
C28 C27 C32 119.0(6) . . ?
C28 C27 P1 120.8(5) . . ?
C32 C27 P1 120.1(5) . . ?
C29 C28 C27 119.6(7) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.9(7) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.4(7) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.6(7) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 119.5(7) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C38 C33 C34 117.9(7) . . ?
C38 C33 P2 119.6(6) . . ?
C34 C33 P2 122.0(5) . . ?
C35 C34 C33 120.1(8) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.9(9) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.7(8) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 119.9(9) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 121.4(8) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.3 . . ?
C40 C39 C44 119.8(7) . . ?
C40 C39 P2 125.0(5) . . ?
C44 C39 P2 115.2(6) . . ?
C39 C40 C41 120.5(7) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 120.3(8) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 119.6(8) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.8(8) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 119.1(9) . . ?
C39 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C50 C45 C46 117.9(6) . . ?
C50 C45 P2 116.6(5) . . ?
C46 C45 P2 125.4(5) . . ?
C45 C46 C47 121.3(8) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 120.0(8) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 119.6(7) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 119.9(8) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C45 C50 C49 121.2(7) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
N4 C51 N5 117.0(5) . . ?
N4 C51 C52 125.9(6) . . ?
N5 C51 C52 117.0(6) . . ?
C57 C52 C53 118.8(7) . . ?
C57 C52 C51 118.4(6) . . ?
C53 C52 C51 122.7(7) . . ?
C54 C53 C52 119.5(9) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 120.7(9) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C54 120.6(8) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 120.3(9) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C56 120.0(8) . . ?
C52 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C63 C58 C59 120.7(6) . . ?
C63 C58 N6 121.3(6) . . ?
C59 C58 N6 118.0(6) . . ?
C60 C59 C58 118.6(7) . . ?
C60 C59 H59 120.7 . . ?
C58 C59 H59 120.7 . . ?
C61 C60 C59 121.0(7) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C60 C61 C62 120.3(7) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C63 C62 C61 120.3(7) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C58 C63 C62 119.1(7) . . ?
C58 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
O4 C64 Ir2 173.5(6) . . ?
C70 C65 C66 118.5(6) . . ?
C70 C65 P3 119.3(5) . . ?
C66 C65 P3 122.0(5) . . ?
C67 C66 C65 120.6(7) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C68 C67 C66 119.9(8) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C69 120.2(8) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 120.3(8) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C65 C70 C69 120.4(8) . . ?
C65 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C72 C71 C76 119.3(7) . . ?
C72 C71 P3 124.1(5) . . ?
C76 C71 P3 116.6(6) . . ?
C71 C72 C73 119.9(7) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 120.9(8) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C75 C74 C73 118.4(7) . . ?
C75 C74 H74 120.8 . . ?
C73 C74 H74 120.8 . . ?
C74 C75 C76 122.6(8) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 H75 118.7 . . ?
C75 C76 C71 118.8(8) . . ?
C75 C76 H76 120.6 . . ?
C71 C76 H76 120.6 . . ?
C82 C77 C78 118.7(6) . . ?
C82 C77 P3 124.8(5) . . ?
C78 C77 P3 116.3(5) . . ?
C77 C78 C79 120.6(7) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C80 C79 C78 119.9(8) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 119.2(7) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 H80 120.4 . . ?
C82 C81 C80 120.2(8) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C81 C82 C77 121.2(7) . . ?
C81 C82 H82 119.4 . . ?
C77 C82 H82 119.4 . . ?
C88 C83 C84 120.0(6) . . ?
C88 C83 P4 117.1(5) . . ?
C84 C83 P4 122.8(5) . . ?
C85 C84 C83 119.3(7) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C86 C85 C84 120.6(7) . . ?
C86 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C85 C86 C87 119.5(7) . . ?
C85 C86 H86 120.3 . . ?
C87 C86 H86 120.3 . . ?
C86 C87 C88 121.1(7) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
C83 C88 C87 119.4(7) . . ?
C83 C88 H88 120.3 . . ?
C87 C88 H88 120.3 . . ?
C90 C89 C94 119.9(6) . . ?
C90 C89 P4 119.0(5) . . ?
C94 C89 P4 120.4(5) . . ?
C89 C90 C91 120.4(8) . . ?
C89 C90 H90 119.8 . . ?
C91 C90 H90 119.8 . . ?
C90 C91 C92 120.2(8) . . ?
C90 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C91 C92 C93 120.0(8) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 119.7(8) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C89 C94 C93 119.7(7) . . ?
C89 C94 H94 120.1 . . ?
C93 C94 H94 120.1 . . ?
C100 C95 C96 118.6(6) . . ?
C100 C95 P4 124.6(5) . . ?
C96 C95 P4 116.7(5) . . ?
C97 C96 C95 119.8(7) . . ?
C97 C96 H96 120.1 . . ?
C95 C96 H96 120.1 . . ?
C98 C97 C96 120.5(7) . . ?
C98 C97 H97 119.8 . . ?
C96 C97 H97 119.8 . . ?
C97 C98 C99 120.9(7) . . ?
C97 C98 H98 119.5 . . ?
C99 C98 H98 119.5 . . ?
C98 C99 C100 119.1(7) . . ?
C98 C99 H99 120.5 . . ?
C100 C99 H99 120.5 . . ?
C95 C100 C99 121.0(6) . . ?
C95 C100 H100 119.5 . . ?
C99 C100 H100 119.5 . . ?
N7 C101 N8 116.7(5) . . ?
N7 C101 C102 124.3(6) . . ?
N8 C101 C102 118.9(6) . . ?
C107 C102 C103 120.1(7) . . ?
C107 C102 C101 121.5(7) . . ?
C103 C102 C101 118.4(7) . . ?
C102 C103 C104 118.7(10) . . ?
C102 C103 H103 120.7 . . ?
C104 C103 H103 120.7 . . ?
C103 C104 C105 119.4(11) . . ?
C103 C104 H104 120.3 . . ?
C105 C104 H104 120.3 . . ?
C106 C105 C104 118.4(11) . . ?
C106 C105 H105 120.8 . . ?
C104 C105 H105 120.8 . . ?
C105 C106 C107 122.6(11) . . ?
C105 C106 H106 118.7 . . ?
C107 C106 H106 118.7 . . ?
C102 C107 C106 119.9(9) . . ?
C102 C107 H107 120.1 . . ?
C106 C107 H107 120.1 . . ?
C113 C108 C109 119.9(6) . . ?
C113 C108 N9 121.5(6) . . ?
C109 C108 N9 118.5(6) . . ?
C110 C109 C108 119.1(8) . . ?
C110 C109 H109 120.4 . . ?
C108 C109 H109 120.4 . . ?
C111 C110 C109 120.4(8) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C110 C111 C112 120.3(7) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 H111 119.9 . . ?
C113 C112 C111 120.9(8) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C112 C113 C108 119.4(7) . . ?
C112 C113 H113 120.3 . . ?
C108 C113 H113 120.3 . . ?
O6 C114 Ir3 174.0(6) . . ?
C116 C115 C120 118.5(6) . . ?
C116 C115 P5 119.6(5) . . ?
C120 C115 P5 121.6(5) . . ?
C117 C116 C115 120.3(7) . . ?
C117 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C116 C117 C118 120.1(8) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C119 C118 C117 120.6(8) . . ?
C119 C118 H118 119.7 . . ?
C117 C118 H118 119.7 . . ?
C118 C119 C120 120.2(8) . . ?
C118 C119 H119 119.9 . . ?
C120 C119 H119 119.9 . . ?
C119 C120 C115 120.3(7) . . ?
C119 C120 H120 119.9 . . ?
C115 C120 H120 119.9 . . ?
C126 C121 C122 117.5(6) . . ?
C126 C121 P5 117.5(5) . . ?
C122 C121 P5 124.5(5) . . ?
C121 C122 C123 120.0(7) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.8(7) . . ?
C124 C123 H123 119.6 . . ?
C122 C123 H123 119.6 . . ?
C123 C124 C125 120.7(7) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 H124 119.7 . . ?
C126 C125 C124 119.1(7) . . ?
C126 C125 H125 120.4 . . ?
C124 C125 H125 120.4 . . ?
C125 C126 C121 121.8(6) . . ?
C125 C126 H126 119.1 . . ?
C121 C126 H126 119.1 . . ?
C132 C127 C128 118.8(6) . . ?
C132 C127 P5 116.1(5) . . ?
C128 C127 P5 125.0(5) . . ?
C127 C128 C129 119.7(7) . . ?
C127 C128 H128 120.2 . . ?
C129 C128 H128 120.2 . . ?
C130 C129 C128 121.1(7) . . ?
C130 C129 H129 119.4 . . ?
C128 C129 H129 119.4 . . ?
C129 C130 C131 119.8(7) . . ?
C129 C130 H130 120.1 . . ?
C131 C130 H130 120.1 . . ?
C132 C131 C130 119.5(8) . . ?
C132 C131 H131 120.2 . . ?
C130 C131 H131 120.2 . . ?
C127 C132 C131 121.0(7) . . ?
C127 C132 H132 119.5 . . ?
C131 C132 H132 119.5 . . ?
C138 C133 C134 119.2(7) . . ?
C138 C133 P6 118.3(6) . . ?
C134 C133 P6 122.6(5) . . ?
C133 C134 C135 120.8(8) . . ?
C133 C134 H134 119.6 . . ?
C135 C134 H134 119.6 . . ?
C136 C135 C134 119.0(9) . . ?
C136 C135 H135 120.5 . . ?
C134 C135 H135 120.5 . . ?
C135 C136 C137 120.9(8) . . ?
C135 C136 H136 119.6 . . ?
C137 C136 H136 119.6 . . ?
C138 C137 C136 118.8(9) . . ?
C138 C137 H137 120.6 . . ?
C136 C137 H137 120.6 . . ?
C133 C138 C137 121.2(9) . . ?
C133 C138 H138 119.4 . . ?
C137 C138 H138 119.4 . . ?
C144 C139 C140 118.0(6) . . ?
C144 C139 P6 121.2(5) . . ?
C140 C139 P6 120.1(5) . . ?
C141 C140 C139 120.9(8) . . ?
C141 C140 H140 119.6 . . ?
C139 C140 H140 119.6 . . ?
C140 C141 C142 120.9(8) . . ?
C140 C141 H141 119.6 . . ?
C142 C141 H141 119.6 . . ?
C141 C142 C143 119.2(8) . . ?
C141 C142 H142 120.4 . . ?
C143 C142 H142 120.4 . . ?
C144 C143 C142 120.3(8) . . ?
C144 C143 H143 119.8 . . ?
C142 C143 H143 119.8 . . ?
C139 C144 C143 120.6(7) . . ?
C139 C144 H144 119.7 . . ?
C143 C144 H144 119.7 . . ?
C146 C145 C150 119.7(6) . . ?
C146 C145 P6 117.5(5) . . ?
C150 C145 P6 122.6(6) . . ?
C147 C146 C145 119.7(7) . . ?
C147 C146 H146 120.2 . . ?
C145 C146 H146 120.2 . . ?
C146 C147 C148 121.4(8) . . ?
C146 C147 H147 119.3 . . ?
C148 C147 H147 119.3 . . ?
C149 C148 C147 119.0(8) . . ?
C149 C148 H148 120.5 . . ?
C147 C148 H148 120.5 . . ?
C148 C149 C150 120.9(8) . . ?
C148 C149 H149 119.6 . . ?
C150 C149 H149 119.6 . . ?
C145 C150 C149 119.2(8) . . ?
C145 C150 H150 120.4 . . ?
C149 C150 H150 120.4 . . ?
I1 I2 I3 179.23(4) . . ?
I4 I5 I6 175.49(3) . . ?
I7 I8 I9 179.12(3) . . ?
C14 Ir1 N1 90.9(2) . . ?
C14 Ir1 N3 168.0(2) . . ?
N1 Ir1 N3 77.23(19) . . ?
C14 Ir1 Cl1 93.0(2) . . ?
N1 Ir1 Cl1 175.40(15) . . ?
N3 Ir1 Cl1 98.91(14) . . ?
C14 Ir1 P2 89.57(19) . . ?
N1 Ir1 P2 91.00(14) . . ?
N3 Ir1 P2 88.49(14) . . ?
Cl1 Ir1 P2 91.40(6) . . ?
C14 Ir1 P1 90.25(19) . . ?
N1 Ir1 P1 91.13(14) . . ?
N3 Ir1 P1 92.12(14) . . ?
Cl1 Ir1 P1 86.49(5) . . ?
P2 Ir1 P1 177.87(5) . . ?
C64 Ir2 N4 90.3(2) . . ?
C64 Ir2 N6 167.0(2) . . ?
N4 Ir2 N6 76.98(19) . . ?
C64 Ir2 Cl2 94.3(2) . . ?
N4 Ir2 Cl2 174.32(15) . . ?
N6 Ir2 Cl2 98.58(14) . . ?
C64 Ir2 P3 89.46(19) . . ?
N4 Ir2 P3 88.97(14) . . ?
N6 Ir2 P3 92.72(13) . . ?
Cl2 Ir2 P3 87.71(5) . . ?
C64 Ir2 P4 88.94(19) . . ?
N4 Ir2 P4 91.92(14) . . ?
N6 Ir2 P4 89.04(13) . . ?
Cl2 Ir2 P4 91.53(5) . . ?
P3 Ir2 P4 178.17(5) . . ?
C114 Ir3 N7 90.4(2) . . ?
C114 Ir3 N9 167.4(2) . . ?
N7 Ir3 N9 77.2(2) . . ?
C114 Ir3 Cl3 93.8(2) . . ?
N7 Ir3 Cl3 174.90(15) . . ?
N9 Ir3 Cl3 98.69(14) . . ?
C114 Ir3 P6 87.74(18) . . ?
N7 Ir3 P6 90.83(14) . . ?
N9 Ir3 P6 90.40(14) . . ?
Cl3 Ir3 P6 92.23(6) . . ?
C114 Ir3 P5 91.00(18) . . ?
N7 Ir3 P5 89.57(14) . . ?
N9 Ir3 P5 90.91(14) . . ?
Cl3 Ir3 P5 87.46(5) . . ?
P6 Ir3 P5 178.69(5) . . ?
O1 N1 C1 122.7(5) . . ?
O1 N1 Ir1 122.4(4) . . ?
C1 N1 Ir1 114.9(4) . . ?
N3 N2 C1 117.5(5) . . ?
N2 N3 C8 113.4(5) . . ?
N2 N3 Ir1 113.3(4) . . ?
C8 N3 Ir1 132.8(4) . . ?
O3 N4 C51 122.7(5) . . ?
O3 N4 Ir2 122.4(4) . . ?
C51 N4 Ir2 115.0(4) . . ?
N6 N5 C51 116.7(5) . . ?
N5 N6 C58 112.7(5) . . ?
N5 N6 Ir2 114.4(4) . . ?
C58 N6 Ir2 132.4(4) . . ?
O5 N7 C101 122.9(5) . . ?
O5 N7 Ir3 122.5(4) . . ?
C101 N7 Ir3 114.5(4) . . ?
N9 N8 C101 117.3(5) . . ?
N8 N9 C108 112.2(5) . . ?
N8 N9 Ir3 113.7(4) . . ?
C108 N9 Ir3 133.7(4) . . ?
C27 P1 C15 108.0(3) . . ?
C27 P1 C21 106.3(3) . . ?
C15 P1 C21 101.4(3) . . ?
C27 P1 Ir1 110.6(2) . . ?
C15 P1 Ir1 113.8(2) . . ?
C21 P1 Ir1 115.9(2) . . ?
C45 P2 C33 110.5(3) . . ?
C45 P2 C39 101.6(3) . . ?
C33 P2 C39 105.5(3) . . ?
C45 P2 Ir1 115.1(2) . . ?
C33 P2 Ir1 107.9(2) . . ?
C39 P2 Ir1 115.8(2) . . ?
C65 P3 C71 104.7(3) . . ?
C65 P3 C77 110.8(3) . . ?
C71 P3 C77 101.8(3) . . ?
C65 P3 Ir2 113.0(2) . . ?
C71 P3 Ir2 115.5(2) . . ?
C77 P3 Ir2 110.4(2) . . ?
C83 P4 C89 109.8(3) . . ?
C83 P4 C95 103.0(3) . . ?
C89 P4 C95 105.7(3) . . ?
C83 P4 Ir2 115.9(2) . . ?
C89 P4 Ir2 106.6(2) . . ?
C95 P4 Ir2 115.3(2) . . ?
C115 P5 C121 109.6(3) . . ?
C115 P5 C127 104.8(3) . . ?
C121 P5 C127 101.1(3) . . ?
C115 P5 Ir3 110.1(2) . . ?
C121 P5 Ir3 114.4(2) . . ?
C127 P5 Ir3 116.2(2) . . ?
C139 P6 C145 108.3(3) . . ?
C139 P6 C133 104.8(3) . . ?
C145 P6 C133 103.3(3) . . ?
C139 P6 Ir3 107.1(2) . . ?
C145 P6 Ir3 117.0(2) . . ?
C133 P6 Ir3 115.6(2) . . ?

_refine_diff_density_max         3.154
_refine_diff_density_min         -2.789
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 2130656'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H46 Cl Ir N4 O3 P2'
_chemical_formula_weight         1076.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.9113(11)
_cell_length_b                   20.1469(18)
_cell_length_c                   20.1158(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.698(3)
_cell_angle_gamma                90
_cell_volume                     4647.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9832
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.08

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   0.803
_exptl_transmission_factor_max   0.833
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    3.048
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            319764
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         27.150
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10263
_reflns_number_gt                9189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10263
_refine_ls_number_parameters     602
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6588(3) 0.59345(18) 0.68561(17) 0.0362(7) Uani 1 1 d . . . . .
C2 C 0.6164(3) 0.58726(19) 0.60981(17) 0.0431(8) Uani 1 1 d . . . . .
C3 C 0.6753(4) 0.5455(3) 0.5757(2) 0.0597(11) Uani 1 1 d . . . . .
H3 H 0.737332 0.520069 0.601115 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6425(5) 0.5414(3) 0.5042(3) 0.0722(15) Uani 1 1 d . . . . .
H4 H 0.682049 0.512579 0.482359 0.087 Uiso 1 1 calc R U . . .
C5 C 0.5530(6) 0.5789(3) 0.4653(2) 0.0732(16) Uani 1 1 d . . . . .
C6 C 0.4912(5) 0.6191(3) 0.4987(2) 0.0720(15) Uani 1 1 d . . . . .
H6 H 0.428733 0.643922 0.472773 0.086 Uiso 1 1 calc R U . . .
C7 C 0.5210(4) 0.6231(2) 0.5710(2) 0.0532(9) Uani 1 1 d . . . . .
H7 H 0.477558 0.649386 0.592853 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7989(3) 0.48621(16) 0.82026(19) 0.0380(7) Uani 1 1 d . . . . .
C9 C 0.8619(4) 0.4461(2) 0.7870(2) 0.0500(9) Uani 1 1 d . . . . .
H9 H 0.864487 0.456229 0.742298 0.060 Uiso 1 1 calc R U . . .
C10 C 0.9204(4) 0.3915(2) 0.8202(3) 0.0618(11) Uani 1 1 d . . . . .
H10 H 0.964574 0.365352 0.798728 0.074 Uiso 1 1 calc R U . . .
C11 C 0.9131(4) 0.3757(2) 0.8854(3) 0.0626(12) Uani 1 1 d . . . . .
H11 H 0.953669 0.339197 0.908093 0.075 Uiso 1 1 calc R U . . .
C12 C 0.8462(4) 0.4134(2) 0.9177(2) 0.0552(10) Uani 1 1 d . . . . .
H12 H 0.839419 0.401352 0.961031 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7895(3) 0.46918(19) 0.88505(19) 0.0444(8) Uani 1 1 d . . . . .
H13 H 0.745259 0.495165 0.906645 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7163(3) 0.74474(17) 0.84426(18) 0.0358(7) Uani 1 1 d . . . . .
C15 C 0.5228(7) 0.5786(4) 0.3874(2) 0.107(3) Uani 1 1 d . U . . .
H15A H 0.549190 0.619151 0.371608 0.161 Uiso 1 1 calc R U . . .
H15B H 0.439815 0.574904 0.368991 0.161 Uiso 1 1 calc R U . . .
H15C H 0.560116 0.541596 0.372209 0.161 Uiso 1 1 calc R U . . .
C16 C 1.0081(3) 0.7329(2) 0.8596(2) 0.0429(8) Uani 1 1 d . . . . .
C17 C 1.0009(4) 0.7482(2) 0.9256(2) 0.0548(10) Uani 1 1 d . . . . .
H17 H 0.947375 0.725956 0.943706 0.066 Uiso 1 1 calc R U . . .
C18 C 1.0726(4) 0.7961(3) 0.9648(3) 0.0697(13) Uani 1 1 d . . . . .
H18 H 1.067293 0.805782 1.009095 0.084 Uiso 1 1 calc R U . . .
C19 C 1.1516(5) 0.8292(3) 0.9383(3) 0.0781(16) Uani 1 1 d . . . . .
H19 H 1.197855 0.862478 0.963956 0.094 Uiso 1 1 calc R U . . .
C20 C 1.1622(5) 0.8133(3) 0.8737(3) 0.0747(15) Uani 1 1 d . . . . .
H20 H 1.217728 0.834778 0.856679 0.090 Uiso 1 1 calc R U . . .
C21 C 1.0909(4) 0.7657(2) 0.8341(2) 0.0574(11) Uani 1 1 d . . . . .
H21 H 1.098242 0.755516 0.790326 0.069 Uiso 1 1 calc R U . . .
C22 C 1.0243(3) 0.59686(19) 0.8292(2) 0.0412(8) Uani 1 1 d . . . . .
C23 C 1.0322(4) 0.5624(2) 0.8903(2) 0.0490(9) Uani 1 1 d . . . . .
H23 H 0.983784 0.573639 0.917842 0.059 Uiso 1 1 calc R U . . .
C24 C 1.1124(4) 0.5111(2) 0.9101(3) 0.0621(12) Uani 1 1 d . . . . .
H24 H 1.117319 0.487960 0.950814 0.074 Uiso 1 1 calc R U . . .
C25 C 1.1845(4) 0.4944(3) 0.8696(3) 0.0695(15) Uani 1 1 d . . . . .
H25 H 1.237252 0.459687 0.882630 0.083 Uiso 1 1 calc R U . . .
C26 C 1.1788(4) 0.5285(3) 0.8110(3) 0.0715(14) Uani 1 1 d . . . . .
H26 H 1.228272 0.517139 0.784121 0.086 Uiso 1 1 calc R U . . .
C27 C 1.0990(3) 0.5810(2) 0.7900(3) 0.0558(10) Uani 1 1 d . . . . .
H27 H 1.096750 0.604763 0.750030 0.067 Uiso 1 1 calc R U . . .
C28 C 0.9025(3) 0.6898(2) 0.71958(19) 0.0421(8) Uani 1 1 d . . . . .
C29 C 0.9038(4) 0.6442(2) 0.6679(3) 0.0511(11) Uani 1 1 d . . . . .
H29 H 0.921151 0.599939 0.679436 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8795(5) 0.6638(3) 0.5994(3) 0.0703(14) Uani 1 1 d . . . . .
H30 H 0.882425 0.632996 0.565480 0.084 Uiso 1 1 calc R U . . .
C31 C 0.8509(4) 0.7292(3) 0.5814(2) 0.0717(15) Uani 1 1 d . . . . .
H31 H 0.834577 0.742235 0.535421 0.086 Uiso 1 1 calc R U . . .
C32 C 0.8468(4) 0.7740(3) 0.6305(2) 0.0624(12) Uani 1 1 d . . . . .
H32 H 0.826643 0.817716 0.618006 0.075 Uiso 1 1 calc R U . . .
C33 C 0.8723(3) 0.7556(2) 0.6992(2) 0.0512(9) Uani 1 1 d . . . . .
H33 H 0.869338 0.787257 0.732333 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4942(3) 0.66229(19) 0.90978(18) 0.0366(7) Uani 1 1 d . . . . .
C35 C 0.3758(4) 0.6553(2) 0.9078(3) 0.0489(10) Uani 1 1 d . . . . .
H35 H 0.324926 0.634574 0.870228 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3351(4) 0.6789(2) 0.9605(3) 0.0544(11) Uani 1 1 d . . . . .
H36 H 0.256778 0.673890 0.958768 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4099(4) 0.7101(2) 1.0164(2) 0.0537(10) Uani 1 1 d . . . . .
H37 H 0.382075 0.725908 1.052431 0.064 Uiso 1 1 calc R U . . .
C38 C 0.5258(4) 0.7177(2) 1.0186(2) 0.0487(9) Uani 1 1 d . . . . .
H38 H 0.575822 0.738895 1.056088 0.058 Uiso 1 1 calc R U . . .
C39 C 0.5688(3) 0.69404(18) 0.96550(19) 0.0416(8) Uani 1 1 d . . . . .
H39 H 0.647141 0.699486 0.967350 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5069(3) 0.54009(17) 0.84006(17) 0.0344(6) Uani 1 1 d . . . . .
C41 C 0.5043(4) 0.51097(19) 0.90225(18) 0.0456(8) Uani 1 1 d . . . . .
H41 H 0.514319 0.537377 0.941339 0.055 Uiso 1 1 calc R U . . .
C42 C 0.4871(4) 0.4430(2) 0.9071(2) 0.0566(10) Uani 1 1 d . . . . .
H42 H 0.486885 0.424196 0.949275 0.068 Uiso 1 1 calc R U . . .
C43 C 0.4702(4) 0.4036(2) 0.8487(2) 0.0554(10) Uani 1 1 d . . . . .
H43 H 0.456031 0.358371 0.851342 0.066 Uiso 1 1 calc R U . . .
C44 C 0.4742(4) 0.4310(2) 0.7871(2) 0.0509(9) Uani 1 1 d . . . . .
H44 H 0.463445 0.404250 0.748200 0.061 Uiso 1 1 calc R U . . .
C45 C 0.4943(3) 0.49843(18) 0.78217(18) 0.0410(7) Uani 1 1 d . . . . .
H45 H 0.499366 0.516258 0.740444 0.049 Uiso 1 1 calc R U . . .
C46 C 0.4254(3) 0.6645(2) 0.76482(18) 0.0397(7) Uani 1 1 d . . . . .
C47 C 0.3485(4) 0.6290(3) 0.7127(2) 0.0573(10) Uani 1 1 d . . . . .
H47 H 0.353686 0.582938 0.711535 0.069 Uiso 1 1 calc R U . . .
C48 C 0.2637(5) 0.6619(4) 0.6624(3) 0.0814(18) Uani 1 1 d . . . . .
H48 H 0.211731 0.637593 0.628237 0.098 Uiso 1 1 calc R U . . .
C49 C 0.2557(5) 0.7301(4) 0.6624(3) 0.0835(19) Uani 1 1 d . . . . .
H49 H 0.200525 0.752002 0.627778 0.100 Uiso 1 1 calc R U . . .
C50 C 0.3295(5) 0.7648(3) 0.7138(3) 0.0755(15) Uani 1 1 d . . . . .
H50 H 0.322535 0.810727 0.714884 0.091 Uiso 1 1 calc R U . . .
C51 C 0.4157(4) 0.7334(2) 0.7652(3) 0.0617(12) Uani 1 1 d . . . . .
H51 H 0.466373 0.758292 0.799413 0.074 Uiso 1 1 calc R U . . .
C52 C 0.8543(10) 0.9133(6) 0.8596(7) 0.175(4) Uani 1 1 d . U . . .
H52A H 0.887810 0.880021 0.836626 0.263 Uiso 1 1 calc R U . . .
H52B H 0.780803 0.927348 0.829770 0.263 Uiso 1 1 calc R U . . .
H52C H 0.842431 0.895163 0.901289 0.263 Uiso 1 1 calc R U . . .
C53A C 0.873(3) 0.9754(17) 0.8891(16) 0.139(7) Uani 0.49(5) 1 d . U . . .
C53B C 0.925(4) 0.9643(15) 0.8746(16) 0.134(7) Uani 0.45(4) 1 d . U . . .
Cl1 Cl 0.80555(8) 0.62261(5) 0.94527(4) 0.0431(2) Uani 1 1 d . . . . .
Ir1 Ir 0.72956(2) 0.64446(2) 0.82381(2) 0.02885(7) Uani 1 1 d . . . . .
N1 N 0.6602(3) 0.65011(14) 0.72086(18) 0.0337(7) Uani 1 1 d . . . . .
N2 N 0.7079(2) 0.53920(15) 0.72141(15) 0.0380(6) Uani 1 1 d . . . . .
N3 N 0.7439(2) 0.54534(14) 0.78706(14) 0.0333(5) Uani 1 1 d . . . . .
N4A N 1.009(3) 0.9967(14) 0.8849(15) 0.214(12) Uani 0.46(2) 1 d . U . . .
N4B N 0.888(2) 1.0249(12) 0.9085(11) 0.224(10) Uani 0.62(3) 1 d . U . . .
O1 O 0.6195(2) 0.70362(13) 0.68829(13) 0.0429(6) Uani 1 1 d . . . . .
O2 O 0.6803(3) 0.78557(13) 0.79005(14) 0.0534(7) Uani 1 1 d . . . . .
H2 H 0.649255 0.763825 0.755500 0.080 Uiso 1 1 calc R U . . .
O3 O 0.7403(3) 0.77047(13) 0.90054(14) 0.0501(6) Uani 1 1 d . . . . .
P1 P 0.92019(7) 0.66646(5) 0.80921(4) 0.03387(18) Uani 1 1 d . . . . .
P2 P 0.53885(7) 0.62818(5) 0.83631(4) 0.03181(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.342(5) . ?
C1 N2 1.352(5) . ?
C1 C2 1.476(5) . ?
C2 C3 1.389(6) . ?
C2 C7 1.393(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(8) . ?
C5 C15 1.509(6) . ?
C6 C7 1.403(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.381(5) . ?
C8 C9 1.392(5) . ?
C8 N3 1.434(4) . ?
C9 C10 1.375(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.207(4) . ?
C14 O2 1.340(4) . ?
C14 Ir1 2.076(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.389(6) . ?
C16 C21 1.396(6) . ?
C16 P1 1.828(4) . ?
C17 C18 1.385(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.377(5) . ?
C22 C23 1.392(6) . ?
C22 P1 1.843(4) . ?
C23 C24 1.391(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.350(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.409(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.391(6) . ?
C28 C33 1.406(6) . ?
C28 P1 1.820(4) . ?
C29 C30 1.387(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.349(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.384(5) . ?
C34 C35 1.406(5) . ?
C34 P2 1.834(3) . ?
C35 C36 1.365(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.389(5) . ?
C40 C45 1.410(5) . ?
C40 P2 1.821(3) . ?
C41 C42 1.391(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.388(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.389(6) . ?
C46 C51 1.394(6) . ?
C46 P2 1.838(4) . ?
C47 C48 1.390(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.356(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.396(6) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53B 1.31(3) . ?
C52 C53A 1.38(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53A N4B 1.07(3) . ?
C53B N4A 1.17(3) . ?
Cl1 Ir1 2.4054(9) . ?
Ir1 N1 2.015(3) . ?
Ir1 N3 2.152(3) . ?
Ir1 P2 2.3750(9) . ?
Ir1 P1 2.4082(9) . ?
N1 O1 1.286(4) . ?
N2 N3 1.279(4) . ?
O2 H2 0.8200 . ?

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 C1 N2 117.7(3) . . ?
N1 C1 C2 124.7(3) . . ?
N2 C1 C2 117.4(3) . . ?
C3 C2 C7 118.8(4) . . ?
C3 C2 C1 118.9(4) . . ?
C7 C2 C1 122.3(4) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C15 121.5(6) . . ?
C6 C5 C15 119.8(6) . . ?
C5 C6 C7 121.1(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.4(5) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C13 C8 C9 120.1(3) . . ?
C13 C8 N3 120.2(3) . . ?
C9 C8 N3 119.7(3) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
O3 C14 O2 116.2(3) . . ?
O3 C14 Ir1 126.3(3) . . ?
O2 C14 Ir1 117.4(2) . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.7(4) . . ?
C17 C16 P1 121.2(3) . . ?
C21 C16 P1 119.9(3) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.1(5) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C27 C22 C23 119.3(4) . . ?
C27 C22 P1 123.5(3) . . ?
C23 C22 P1 117.0(3) . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.9(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 119.4(5) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C33 117.3(4) . . ?
C29 C28 P1 123.2(3) . . ?
C33 C28 P1 119.0(3) . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.8(5) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 120.9(4) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C39 C34 C35 119.3(3) . . ?
C39 C34 P2 124.2(3) . . ?
C35 C34 P2 116.5(3) . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.9(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 119.4(4) . . ?
C34 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C45 118.0(3) . . ?
C41 C40 P2 120.3(3) . . ?
C45 C40 P2 121.5(3) . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.6(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C47 C46 C51 118.6(4) . . ?
C47 C46 P2 125.5(3) . . ?
C51 C46 P2 115.9(3) . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 119.0(5) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 121.7(5) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C46 C51 C50 119.5(5) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53B C52 C53A 33.8(14) . . ?
C53B C52 H52A 109.5 . . ?
C53A C52 H52A 143.2 . . ?
C53B C52 H52B 109.5 . . ?
C53A C52 H52B 90.9 . . ?
H52A C52 H52B 109.5 . . ?
C53B C52 H52C 109.5 . . ?
C53A C52 H52C 90.8 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4B C53A C52 176(4) . . ?
N4A C53B C52 161(5) . . ?
N1 Ir1 C14 96.70(12) . . ?
N1 Ir1 N3 75.40(11) . . ?
C14 Ir1 N3 171.22(12) . . ?
N1 Ir1 P2 88.79(9) . . ?
C14 Ir1 P2 89.25(10) . . ?
N3 Ir1 P2 94.32(7) . . ?
N1 Ir1 Cl1 172.50(8) . . ?
C14 Ir1 Cl1 90.28(10) . . ?
N3 Ir1 Cl1 97.82(8) . . ?
P2 Ir1 Cl1 88.57(3) . . ?
N1 Ir1 P1 90.12(9) . . ?
C14 Ir1 P1 88.29(10) . . ?
N3 Ir1 P1 87.92(7) . . ?
P2 Ir1 P1 177.18(3) . . ?
Cl1 Ir1 P1 92.83(3) . . ?
O1 N1 C1 119.7(3) . . ?
O1 N1 Ir1 124.3(2) . . ?
C1 N1 Ir1 116.0(2) . . ?
N3 N2 C1 116.6(3) . . ?
N2 N3 C8 112.6(3) . . ?
N2 N3 Ir1 114.1(2) . . ?
C8 N3 Ir1 132.8(2) . . ?
C14 O2 H2 109.5 . . ?
C28 P1 C16 104.78(18) . . ?
C28 P1 C22 107.70(18) . . ?
C16 P1 C22 100.70(17) . . ?
C28 P1 Ir1 107.94(12) . . ?
C16 P1 Ir1 119.00(13) . . ?
C22 P1 Ir1 115.74(12) . . ?
C40 P2 C34 102.85(16) . . ?
C40 P2 C46 107.62(17) . . ?
C34 P2 C46 99.75(17) . . ?
C40 P2 Ir1 110.82(11) . . ?
C34 P2 Ir1 121.85(12) . . ?
C46 P2 Ir1 112.58(12) . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.114

