# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20160625ngd_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1853133'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.	2019-12-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H66 F6 Ir N6 O4 P'
_chemical_formula_weight         1296.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   15.9678(7)
_cell_length_b                   16.1793(8)
_cell_length_c                   26.2102(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.948(2)
_cell_angle_gamma                90
_cell_volume                     6721.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.21

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             2632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.072
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.804
_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      153(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            47821
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.023
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11829
_reflns_number_gt                8870
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0763P)²+1.4134P] 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         11829
_refine_ls_number_parameters     731
_refine_ls_number_restraints     356
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.101
_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
Ir01 Ir 0.46003(2) 0.68012(2) 0.86967(2) 0.03104(9) Uani 1 1 d . . . . .
P1 P 0.21007(14) 0.99864(12) 0.83770(8) 0.0593(5) Uani 1 1 d . . . . .
N6 N 0.3309(3) 0.7124(3) 0.84303(18) 0.0327(11) Uani 1 1 d . . . . .
N4 N 0.4284(3) 0.5581(3) 0.86770(17) 0.0321(11) Uani 1 1 d . . . . .
N5 N 0.5029(3) 0.7984(3) 0.88014(18) 0.0336(11) Uani 1 1 d . . . . .
N3 N 0.4561(3) 0.6911(3) 0.78850(18) 0.0350(11) Uani 1 1 d . . . . .
O4 O 0.3631(3) 0.2743(3) 0.92093(19) 0.0597(13) Uani 1 1 d . . . . .
N2 N 0.3902(3) 0.7226(3) 0.71247(19) 0.0386(12) Uani 1 1 d . . . . .
F2 F 0.1587(3) 1.0619(3) 0.8671(2) 0.1037(18) Uani 1 1 d . . . . .
C48 C 0.4426(4) 0.6642(3) 0.9436(2) 0.0320(12) Uani 1 1 d . U . . .
C53 C 0.4175(3) 0.5843(3) 0.9559(2) 0.0335(12) Uani 1 1 d . U . . .
F6 F 0.1703(3) 0.9264(3) 0.86760(19) 0.0902(15) Uani 1 1 d . . . . .
O3 O 0.3945(3) 0.2541(3) 0.8402(2) 0.0623(13) Uani 1 1 d . . . . .
C59 C 0.5836(3) 0.6568(4) 0.8896(2) 0.0326(13) Uani 1 1 d . U . . .
N1 N 0.3746(3) 1.0299(3) 0.67399(19) 0.0421(12) Uani 1 1 d . . . . .
C27 C 0.3816(3) 0.7133(3) 0.7636(2) 0.0318(12) Uani 1 1 d . U . . .
C58 C 0.4275(3) 0.5091(4) 0.8260(2) 0.0360(13) Uani 1 1 d . U . . .
H58 H 0.436801 0.533297 0.794161 0.043 Uiso 1 1 calc R U . . .
C54 C 0.4132(3) 0.5241(4) 0.9139(2) 0.0347(13) Uani 1 1 d . U . . .
C57 C 0.4139(3) 0.4269(4) 0.8280(2) 0.0397(14) Uani 1 1 d . U . . .
H57 H 0.414054 0.394197 0.797942 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3092(4) 0.7212(3) 0.7916(2) 0.0363(13) Uani 1 1 d . U . . .
C40 C 0.6332(4) 0.7283(4) 0.8983(2) 0.0389(13) Uani 1 1 d . U . . .
C55 C 0.3992(3) 0.4402(3) 0.9170(2) 0.0360(13) Uani 1 1 d . U . . .
H55 H 0.389190 0.416593 0.948846 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1883(4) 0.7367(4) 0.8568(3) 0.0455(15) Uani 1 1 d . U . . .
H33 H 0.147213 0.742590 0.879894 0.055 Uiso 1 1 calc R U . . .
C56 C 0.3997(3) 0.3899(4) 0.8742(2) 0.0361(13) Uani 1 1 d . U . . .
C26 C 0.5129(4) 0.6823(4) 0.7530(2) 0.0377(13) Uani 1 1 d . U . . .
C52 C 0.3956(4) 0.5651(4) 1.0043(2) 0.0406(14) Uani 1 1 d . U . . .
H52 H 0.378442 0.510478 1.011433 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2702(3) 0.7210(4) 0.8752(2) 0.0398(14) Uani 1 1 d . U . . .
H34 H 0.285481 0.715999 0.911213 0.048 Uiso 1 1 calc R U . . .
F5 F 0.2714(4) 0.9375(3) 0.8142(2) 0.117(2) Uani 1 1 d . . . . .
F3 F 0.2485(4) 1.0726(3) 0.8092(2) 0.120(2) Uani 1 1 d . . . . .
C49 C 0.4457(4) 0.7234(4) 0.9834(2) 0.0394(14) Uani 1 1 d . U . . .
H49 H 0.462794 0.778231 0.976953 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4721(4) 0.7023(4) 0.7057(2) 0.0413(14) Uani 1 1 d . U . . .
O1 O 0.5586(4) 1.0947(3) 0.9283(3) 0.103(2) Uani 1 1 d . . . . .
C60 C 0.3867(4) 0.2987(4) 0.8762(3) 0.0449(16) Uani 1 1 d . U . . .
C39 C 0.5870(4) 0.8066(4) 0.8960(2) 0.0371(13) Uani 1 1 d . U . . .
C32 C 0.1650(4) 0.7440(4) 0.8046(3) 0.0471(15) Uani 1 1 d . U . . .
H32 H 0.108095 0.755014 0.791360 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6252(4) 0.5811(4) 0.8934(2) 0.0413(14) Uani 1 1 d . U . . .
H44 H 0.593079 0.531664 0.888619 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2259(4) 0.7351(3) 0.7721(3) 0.0403(14) Uani 1 1 d . U . . .
H31 H 0.210583 0.738562 0.736035 0.048 Uiso 1 1 calc R U . . .
C51 C 0.3988(4) 0.6246(4) 1.0417(2) 0.0452(15) Uani 1 1 d . U . . .
H51 H 0.383372 0.611639 1.074695 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4570(4) 1.0990(4) 0.6234(2) 0.0437(14) Uani 1 1 d . U . . .
C50 C 0.4248(4) 0.7039(4) 1.0311(2) 0.0433(14) Uani 1 1 d . U . . .
H50 H 0.428107 0.745045 1.057172 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3863(4) 1.0487(4) 0.6238(2) 0.0400(14) Uani 1 1 d . U . . .
C38 C 0.6208(4) 0.8832(4) 0.9105(2) 0.0464(15) Uani 1 1 d . U . . .
H38 H 0.679549 0.888513 0.921003 0.056 Uiso 1 1 calc R U . . .
C43 C 0.7112(4) 0.5758(4) 0.9039(3) 0.0509(16) Uani 1 1 d . U . . .
H43 H 0.737690 0.523142 0.906492 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3019(4) 0.9891(4) 0.6908(3) 0.0456(15) Uani 1 1 d . U . . .
H21A H 0.254042 0.993461 0.663144 0.055 Uiso 1 1 calc R U . . .
H21B H 0.285750 1.018698 0.721208 0.055 Uiso 1 1 calc R U . . .
F4 F 0.2835(4) 1.0071(4) 0.8841(3) 0.131(2) Uani 1 1 d . . . . .
C35 C 0.4527(4) 0.8663(4) 0.8777(2) 0.0423(15) Uani 1 1 d . U . . .
H35 H 0.394393 0.860388 0.865942 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4907(4) 1.1120(4) 0.6770(2) 0.0438(14) Uani 1 1 d . U . . .
C15 C 0.4499(4) 1.0751(4) 0.7595(2) 0.0421(14) Uani 1 1 d . U . . .
H15 H 0.414731 1.045053 0.779681 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5696(4) 1.1685(4) 0.7544(3) 0.0538(16) Uani 1 1 d . U . . .
O2 O 0.6829(4) 1.0300(3) 0.9443(3) 0.114(3) Uani 1 1 d D . . . .
C10 C 0.4780(4) 1.1319(4) 0.5769(3) 0.0527(16) Uani 1 1 d . U . . .
H10 H 0.526294 1.166042 0.576502 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3334(4) 1.0292(4) 0.5785(3) 0.0519(16) Uani 1 1 d . U . . .
H7 H 0.285540 0.994465 0.578744 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6005(4) 0.6549(5) 0.7664(3) 0.0547(18) Uani 1 1 d . U . . .
H29A H 0.601023 0.598228 0.779677 0.082 Uiso 1 1 calc R U . . .
H29B H 0.628985 0.691566 0.792805 0.082 Uiso 1 1 calc R U . . .
H29C H 0.630063 0.656617 0.735768 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3286(4) 0.7515(4) 0.6699(2) 0.0435(15) Uani 1 1 d . U . . .
H24A H 0.271072 0.737349 0.677510 0.052 Uiso 1 1 calc R U . . .
H24B H 0.338524 0.722095 0.638076 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4380(4) 1.0699(4) 0.7060(2) 0.0419(14) Uani 1 1 d . U . . .
C14 C 0.5140(4) 1.1249(4) 0.7827(3) 0.0497(16) Uani 1 1 d . U . . .
H14 H 0.520892 1.129953 0.819079 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5565(4) 1.1607(4) 0.7007(3) 0.0503(16) Uani 1 1 d . U . . .
H12 H 0.592647 1.188812 0.680324 0.060 Uiso 1 1 calc R U . . .
C41 C 0.7216(4) 0.7231(4) 0.9080(3) 0.0518(16) Uani 1 1 d . U . . .
H41 H 0.754644 0.771918 0.912600 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4265(4) 1.1137(5) 0.5313(3) 0.0574(16) Uani 1 1 d . U . . .
C22 C 0.3158(4) 0.8974(4) 0.7048(3) 0.0504(16) Uani 1 1 d . U . . .
H22A H 0.363754 0.892782 0.732346 0.060 Uiso 1 1 calc R U . . .
H22B H 0.264962 0.875946 0.718524 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5694(4) 0.9516(4) 0.9096(3) 0.0527(16) Uani 1 1 d . U . . .
C61 C 0.3510(6) 0.1859(4) 0.9276(4) 0.078(3) Uani 1 1 d . U . . .
H61A H 0.405133 0.159432 0.940943 0.094 Uiso 1 1 calc R U . . .
H61B H 0.329988 0.160059 0.894253 0.094 Uiso 1 1 calc R U . . .
C23 C 0.3334(5) 0.8448(4) 0.6607(3) 0.0522(16) Uani 1 1 d . U . . .
H23A H 0.390448 0.858254 0.652034 0.063 Uiso 1 1 calc R U . . .
H23B H 0.292509 0.859221 0.630537 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3552(5) 1.0636(4) 0.5334(3) 0.0601(18) Uani 1 1 d . U . . .
H6 H 0.319954 1.052568 0.502317 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4836(4) 0.9432(4) 0.8918(3) 0.0500(15) Uani 1 1 d . U . . .
H36 H 0.447307 0.989933 0.889506 0.060 Uiso 1 1 calc R U . . .
C42 C 0.7599(4) 0.6467(5) 0.9106(3) 0.0576(17) Uani 1 1 d . U . . .
H42 H 0.819596 0.642694 0.917032 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5037(4) 0.7027(5) 0.6546(3) 0.0570(19) Uani 1 1 d . U . . .
H28A H 0.565166 0.696317 0.659139 0.085 Uiso 1 1 calc R U . . .
H28B H 0.488621 0.755086 0.637091 0.085 Uiso 1 1 calc R U . . .
H28C H 0.478067 0.656801 0.633784 0.085 Uiso 1 1 calc R U . . .
F1 F 0.1421(5) 0.9863(5) 0.7934(2) 0.172(3) Uani 1 1 d . . . . .
C17 C 0.6383(5) 1.2226(6) 0.7816(4) 0.081(2) Uani 1 1 d . U . . .
C45 C 0.6012(5) 1.0340(5) 0.9279(4) 0.073(2) Uani 1 1 d . U . . .
C4 C 0.4431(6) 1.1514(6) 0.4792(3) 0.076(2) Uani 1 1 d . U . . .
C18 C 0.6975(5) 1.2566(6) 0.7467(4) 0.098(3) Uani 1 1 d . U . . .
H18A H 0.666706 1.294127 0.721673 0.148 Uiso 1 1 calc R U . . .
H18B H 0.721379 1.211092 0.728461 0.148 Uiso 1 1 calc R U . . .
H18C H 0.743080 1.286939 0.766989 0.148 Uiso 1 1 calc R U . . .
C62 C 0.2889(7) 0.1754(5) 0.9644(3) 0.091(3) Uani 1 1 d . U . . .
H62A H 0.307194 0.206787 0.995796 0.136 Uiso 1 1 calc R U . . .
H62B H 0.284442 0.116736 0.972937 0.136 Uiso 1 1 calc R U . . .
H62C H 0.233749 0.195797 0.949041 0.136 Uiso 1 1 calc R U . . .
C19 C 0.5988(6) 1.2960(7) 0.8060(5) 0.140(5) Uani 1 1 d . U . . .
H19A H 0.642338 1.337580 0.816089 0.209 Uiso 1 1 calc R U . . .
H19B H 0.574020 1.277520 0.836482 0.209 Uiso 1 1 calc R U . . .
H19C H 0.554762 1.320167 0.781218 0.209 Uiso 1 1 calc R U . . .
C1 C 0.4445(8) 1.0840(7) 0.4400(4) 0.123(4) Uani 1 1 d . U . . .
H1A H 0.388414 1.058731 0.433553 0.185 Uiso 1 1 calc R U . . .
H1B H 0.485807 1.041852 0.452996 0.185 Uiso 1 1 calc R U . . .
H1C H 0.460124 1.107234 0.408000 0.185 Uiso 1 1 calc R U . . .
C20 C 0.6959(7) 1.1722(8) 0.8200(5) 0.135(5) Uani 1 1 d . U . . .
H20A H 0.725062 1.209060 0.846057 0.202 Uiso 1 1 calc R U . . .
H20B H 0.737589 1.143099 0.802117 0.202 Uiso 1 1 calc R U . . .
H20C H 0.662386 1.131891 0.836722 0.202 Uiso 1 1 calc R U . . .
C47 C 0.7708(9) 1.0957(7) 1.0142(4) 0.185(6) Uani 1 1 d D U . . .
H47A H 0.735492 1.097196 1.042319 0.278 Uiso 1 1 calc R U . . .
H47B H 0.813531 1.139315 1.019351 0.278 Uiso 1 1 calc R U . . .
H47C H 0.798661 1.041741 1.013855 0.278 Uiso 1 1 calc R U . . .
C46 C 0.7199(7) 1.1083(6) 0.9669(4) 0.129(4) Uani 1 1 d D U . . .
H46A H 0.754332 1.134213 0.942351 0.154 Uiso 1 1 calc R U . . .
H46B H 0.673694 1.146928 0.972284 0.154 Uiso 1 1 calc R U . . .
C2 C 0.3860(7) 1.2083(8) 0.4621(4) 0.136(4) Uani 1 1 d . U . . .
H2A H 0.383936 1.251287 0.488204 0.204 Uiso 1 1 calc R U . . .
H2B H 0.330481 1.182148 0.454913 0.204 Uiso 1 1 calc R U . . .
H2C H 0.401743 1.233100 0.430473 0.204 Uiso 1 1 calc R U . . .
C3 C 0.5231(7) 1.1820(9) 0.4812(5) 0.152(5) Uani 1 1 d . U . . .
H3A H 0.544771 1.171516 0.448373 0.228 Uiso 1 1 calc R U . . .
H3B H 0.559492 1.154793 0.508974 0.228 Uiso 1 1 calc R U . . .
H3C H 0.522354 1.241662 0.487579 0.228 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
Ir01 C48 2.006(5) . ?
Ir01 C59 2.014(5) . ?
Ir01 N4 2.037(4) . ?
Ir01 N5 2.040(4) . ?
Ir01 N3 2.128(5) . ?
Ir01 N6 2.159(4) . ?
P1 F1 1.504(6) . ?
P1 F2 1.571(5) . ?
P1 F5 1.570(5) . ?
P1 F3 1.574(5) . ?
P1 F6 1.582(5) . ?
P1 F4 1.591(6) . ?
N6 C30 1.358(7) . ?
N6 C34 1.366(7) . ?
N4 C58 1.348(7) . ?
N4 C54 1.378(7) . ?
N5 C35 1.356(8) . ?
N5 C39 1.363(7) . ?
N3 C27 1.335(7) . ?
N3 C26 1.384(7) . ?
O4 C60 1.334(8) . ?
O4 C61 1.456(8) . ?
N2 C27 1.372(7) . ?
N2 C25 1.380(7) . ?
N2 C24 1.472(7) . ?
C48 C53 1.402(7) . ?
C48 C49 1.414(8) . ?
C53 C52 1.391(8) . ?
C53 C54 1.465(8) . ?
O3 C60 1.206(8) . ?
C59 C44 1.392(8) . ?
C59 C40 1.404(8) . ?
N1 C8 1.385(7) . ?
N1 C16 1.393(8) . ?
N1 C21 1.450(7) . ?
C27 C30 1.448(8) . ?
C58 C57 1.350(8) . ?
C58 H58 0.9500 . ?
C54 C55 1.379(8) . ?
C57 C56 1.392(8) . ?
C57 H57 0.9500 . ?
C30 C31 1.385(8) . ?
C40 C41 1.406(8) . ?
C40 C39 1.463(8) . ?
C55 C56 1.386(8) . ?
C55 H55 0.9500 . ?
C33 C34 1.362(8) . ?
C33 C32 1.378(9) . ?
C33 H33 0.9500 . ?
C56 C60 1.493(8) . ?
C26 C25 1.369(9) . ?
C26 C29 1.469(8) . ?
C52 C51 1.372(8) . ?
C52 H52 0.9500 . ?
C34 H34 0.9500 . ?
C49 C50 1.369(8) . ?
C49 H49 0.9500 . ?
C25 C28 1.487(9) . ?
O1 C45 1.196(9) . ?
C39 C38 1.386(8) . ?
C32 C31 1.374(8) . ?
C32 H32 0.9500 . ?
C44 C43 1.371(8) . ?
C44 H44 0.9500 . ?
C31 H31 0.9500 . ?
C51 C50 1.387(9) . ?
C51 H51 0.9500 . ?
C9 C8 1.392(8) . ?
C9 C10 1.407(9) . ?
C9 C11 1.458(8) . ?
C50 H50 0.9500 . ?
C8 C7 1.408(9) . ?
C38 C37 1.376(9) . ?
C38 H38 0.9500 . ?
C43 C42 1.385(9) . ?
C43 H43 0.9500 . ?
C21 C22 1.538(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C35 C36 1.372(9) . ?
C35 H35 0.9500 . ?
C11 C16 1.381(8) . ?
C11 C12 1.398(9) . ?
C15 C14 1.383(9) . ?
C15 C16 1.395(8) . ?
C15 H15 0.9500 . ?
C13 C12 1.401(10) . ?
C13 C14 1.413(9) . ?
C13 C17 1.514(11) . ?
O2 C45 1.324(9) . ?
O2 C46 1.490(10) . ?
C10 C5 1.398(9) . ?
C10 H10 0.9500 . ?
C7 C6 1.387(9) . ?
C7 H7 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C24 C23 1.531(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C41 C42 1.376(9) . ?
C41 H41 0.9500 . ?
C5 C6 1.404(10) . ?
C5 C4 1.546(10) . ?
C22 C23 1.488(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C37 C36 1.400(9) . ?
C37 C45 1.485(10) . ?
C61 C62 1.476(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C6 H6 0.9500 . ?
C36 H36 0.9500 . ?
C42 H42 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 C18 1.499(11) . ?
C17 C19 1.520(12) . ?
C17 C20 1.517(15) . ?
C4 C2 1.334(11) . ?
C4 C3 1.364(13) . ?
C4 C1 1.501(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C47 C46 1.412(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C48 Ir01 C59 88.4(2) . . ?
C48 Ir01 N4 80.6(2) . . ?
C59 Ir01 N4 93.3(2) . . ?
C48 Ir01 N5 94.3(2) . . ?
C59 Ir01 N5 80.7(2) . . ?
N4 Ir01 N5 172.24(18) . . ?
C48 Ir01 N3 170.0(2) . . ?
C59 Ir01 N3 100.6(2) . . ?
N4 Ir01 N3 94.48(18) . . ?
N5 Ir01 N3 91.45(18) . . ?
C48 Ir01 N6 96.0(2) . . ?
C59 Ir01 N6 174.83(19) . . ?
N4 Ir01 N6 90.15(17) . . ?
N5 Ir01 N6 96.21(18) . . ?
N3 Ir01 N6 75.23(18) . . ?
F1 P1 F2 95.5(4) . . ?
F1 P1 F5 92.2(5) . . ?
F2 P1 F5 172.3(4) . . ?
F1 P1 F3 91.2(4) . . ?
F2 P1 F3 89.7(3) . . ?
F5 P1 F3 89.8(3) . . ?
F1 P1 F6 89.3(3) . . ?
F2 P1 F6 88.5(3) . . ?
F5 P1 F6 92.1(3) . . ?
F3 P1 F6 178.1(3) . . ?
F1 P1 F4 177.1(5) . . ?
F2 P1 F4 87.0(4) . . ?
F5 P1 F4 85.3(4) . . ?
F3 P1 F4 90.2(4) . . ?
F6 P1 F4 89.3(3) . . ?
C30 N6 C34 119.1(5) . . ?
C30 N6 Ir01 117.7(4) . . ?
C34 N6 Ir01 123.1(4) . . ?
C58 N4 C54 119.5(5) . . ?
C58 N4 Ir01 124.6(4) . . ?
C54 N4 Ir01 115.7(4) . . ?
C35 N5 C39 119.4(5) . . ?
C35 N5 Ir01 124.5(4) . . ?
C39 N5 Ir01 115.7(4) . . ?
C27 N3 C26 108.5(5) . . ?
C27 N3 Ir01 115.3(4) . . ?
C26 N3 Ir01 136.2(4) . . ?
C60 O4 C61 116.8(6) . . ?
C27 N2 C25 108.0(5) . . ?
C27 N2 C24 129.7(5) . . ?
C25 N2 C24 122.3(5) . . ?
C53 C48 C49 116.0(5) . . ?
C53 C48 Ir01 114.7(4) . . ?
C49 C48 Ir01 129.0(4) . . ?
C52 C53 C48 121.8(5) . . ?
C52 C53 C54 122.8(5) . . ?
C48 C53 C54 115.3(5) . . ?
C44 C59 C40 117.3(5) . . ?
C44 C59 Ir01 128.9(5) . . ?
C40 C59 Ir01 113.8(4) . . ?
C8 N1 C16 107.3(5) . . ?
C8 N1 C21 126.5(5) . . ?
C16 N1 C21 125.3(5) . . ?
N3 C27 N2 108.6(5) . . ?
N3 C27 C30 119.6(5) . . ?
N2 C27 C30 131.8(5) . . ?
N4 C58 C57 122.2(6) . . ?
N4 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
N4 C54 C55 119.4(5) . . ?
N4 C54 C53 113.5(5) . . ?
C55 C54 C53 127.1(5) . . ?
C58 C57 C56 120.1(6) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
N6 C30 C31 120.0(5) . . ?
N6 C30 C27 111.8(5) . . ?
C31 C30 C27 128.2(6) . . ?
C41 C40 C59 120.9(6) . . ?
C41 C40 C39 123.3(6) . . ?
C59 C40 C39 115.8(5) . . ?
C54 C55 C56 120.9(6) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C55 C56 C57 117.9(5) . . ?
C55 C56 C60 122.5(6) . . ?
C57 C56 C60 119.5(6) . . ?
C25 C26 N3 107.8(5) . . ?
C25 C26 C29 128.6(6) . . ?
N3 C26 C29 123.6(6) . . ?
C51 C52 C53 120.2(6) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C33 C34 N6 121.6(6) . . ?
C33 C34 H34 119.2 . . ?
N6 C34 H34 119.2 . . ?
C50 C49 C48 121.9(5) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C26 C25 N2 107.1(5) . . ?
C26 C25 C28 129.9(6) . . ?
N2 C25 C28 123.1(6) . . ?
O3 C60 O4 125.3(6) . . ?
O3 C60 C56 122.4(6) . . ?
O4 C60 C56 112.2(6) . . ?
N5 C39 C38 120.4(5) . . ?
N5 C39 C40 113.7(5) . . ?
C38 C39 C40 125.8(6) . . ?
C33 C32 C31 118.7(6) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C43 C44 C59 121.8(6) . . ?
C43 C44 H44 119.1 . . ?
C59 C44 H44 119.1 . . ?
C32 C31 C30 120.6(6) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C52 C51 C50 119.5(6) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C8 C9 C10 120.4(6) . . ?
C8 C9 C11 106.3(5) . . ?
C10 C9 C11 133.0(6) . . ?
C49 C50 C51 120.5(6) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
N1 C8 C7 128.0(6) . . ?
N1 C8 C9 109.8(6) . . ?
C7 C8 C9 121.9(6) . . ?
C37 C38 C39 120.2(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C44 C43 C42 120.5(6) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
N1 C21 C22 114.4(5) . . ?
N1 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N1 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N5 C35 C36 122.1(6) . . ?
N5 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C16 C11 C12 120.5(6) . . ?
C16 C11 C9 106.4(6) . . ?
C12 C11 C9 132.9(6) . . ?
C14 C15 C16 118.7(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C12 C13 C14 117.1(6) . . ?
C12 C13 C17 122.5(7) . . ?
C14 C13 C17 120.4(7) . . ?
C45 O2 C46 114.5(7) . . ?
C5 C10 C9 118.9(7) . . ?
C5 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C6 C7 C8 116.2(6) . . ?
C6 C7 H7 121.9 . . ?
C8 C7 H7 121.9 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C24 C23 113.0(5) . . ?
N2 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
N2 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C11 C16 C15 120.4(6) . . ?
C11 C16 N1 110.1(6) . . ?
C15 C16 N1 129.4(6) . . ?
C15 C14 C13 122.6(6) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C42 C41 C40 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C10 C5 C6 118.9(7) . . ?
C10 C5 C4 121.7(7) . . ?
C6 C5 C4 119.4(7) . . ?
C23 C22 C21 113.7(6) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C38 C37 C36 119.0(6) . . ?
C38 C37 C45 122.5(6) . . ?
C36 C37 C45 118.5(6) . . ?
O4 C61 C62 107.5(7) . . ?
O4 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
O4 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C22 C23 C24 115.0(5) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C7 C6 C5 123.6(7) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C35 C36 C37 118.9(6) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C43 C42 C41 119.9(6) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C17 C19 107.1(9) . . ?
C18 C17 C13 113.5(8) . . ?
C19 C17 C13 109.7(7) . . ?
C18 C17 C20 103.0(8) . . ?
C19 C17 C20 112.9(10) . . ?
C13 C17 C20 110.4(8) . . ?
O1 C45 O2 125.2(7) . . ?
O1 C45 C37 124.6(7) . . ?
O2 C45 C37 110.2(7) . . ?
C2 C4 C3 111.2(11) . . ?
C2 C4 C1 109.6(10) . . ?
C3 C4 C1 101.4(9) . . ?
C2 C4 C5 112.7(7) . . ?
C3 C4 C5 111.7(9) . . ?
C1 C4 C5 109.5(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C46 O2 112.6(8) . . ?
C47 C46 H46A 109.1 . . ?
O2 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
O2 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         1.367
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.110



