#------------------------------------------------------------------------------
#$Date: 2020-07-28 23:56:53 +0300 (Tue, 28 Jul 2020) $
#$Revision: 254623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517878.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517878
loop_
_publ_author_name
'Gupta, Ajay'
'Prasad, Puja'
'Gupta, Shalini'
'Sasmal, Pijus K.'
_publ_section_title
;
 Simultaneous Ultrasensitive Detection and Elimination of Drug-Resistant
 Bacteria by Cyclometalated Iridium(III) Complexes.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c11161
_journal_year                    2020
_chemical_formula_moiety         'C46 H36 F6 Ir N4 O4 P'
_chemical_formula_sum            'C46 H36 F6 Ir N4 O4 P'
_chemical_formula_weight         1045.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.280(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9355(9)
_cell_length_b                   32.461(2)
_cell_length_c                   10.3029(7)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.19
_cell_volume                     4083.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex III, CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            47610
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.186
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    3.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   0.784
_exptl_transmission_factor_min   0.606
_refine_diff_density_max         1.878
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00012(4)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         10133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0081P)²+17.7303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7364
_reflns_number_total             10133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c11161_si_002.cif
_cod_data_source_block           A_a
_cod_original_cell_volume        4083.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517878
_shelx_shelxl_version_number     2018/3
_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.82372(2) 0.39792(2) 0.74635(2) 0.03266(7) Uani 1 1 d . . . . .
P1 P 0.3072(2) 0.35736(9) 0.5100(2) 0.0756(7) Uani 1 1 d . . . . .
N1 N 0.8098(4) 0.44998(14) 0.6193(4) 0.0331(11) Uani 1 1 d . . . . .
N2 N 0.8327(4) 0.35160(14) 0.8913(4) 0.0337(11) Uani 1 1 d . . . . .
N4 N 0.9157(4) 0.35609(14) 0.6654(4) 0.0320(10) Uani 1 1 d . . . . .
N3 N 0.7064(4) 0.37645(14) 0.5514(4) 0.0331(11) Uani 1 1 d . . . . .
O4 O 1.1598(4) 0.24934(15) 0.5922(5) 0.0605(14) Uani 1 1 d . . . . .
O2 O 0.4515(4) 0.38219(17) 0.0733(4) 0.0667(15) Uani 1 1 d . . . . .
C36 C 0.8630(5) 0.33894(17) 0.5419(5) 0.0336(13) Uani 1 1 d . . . . .
C35 C 0.7524(5) 0.35503(18) 0.4714(6) 0.0356(13) Uani 1 1 d . . . . .
O3 O 1.0282(5) 0.24882(18) 0.3867(5) 0.0772(18) Uani 1 1 d . . . . .
C34 C 0.6981(5) 0.34938(19) 0.3327(6) 0.0429(15) Uani 1 1 d . . . . .
H34 H 0.731016 0.334351 0.280071 0.052 Uiso 1 1 calc R U . . .
F6 F 0.3102(4) 0.32973(19) 0.6365(5) 0.1008(18) Uani 1 1 d . . . . .
C16 C 0.9520(5) 0.41770(17) 0.9011(6) 0.0340(13) Uani 1 1 d . . . . .
C40 C 1.0173(5) 0.34376(19) 0.7321(6) 0.0385(14) Uani 1 1 d . . . . .
H40 H 1.053606 0.355603 0.817167 0.046 Uiso 1 1 calc R U . . .
C1 C 0.7268(5) 0.43341(18) 0.8148(6) 0.0364(13) Uani 1 1 d . . . . .
C21 C 0.9893(5) 0.39031(19) 1.0126(5) 0.0379(14) Uani 1 1 d . . . . .
C30 C 0.7576(5) 0.32016(18) 0.8808(6) 0.0374(14) Uani 1 1 d . . . . .
C22 C 0.9213(5) 0.35420(18) 1.0050(6) 0.0372(14) Uani 1 1 d . . . . .
C33 C 0.5962(5) 0.3659(2) 0.2726(6) 0.0429(15) Uani 1 1 d . . . . .
C7 C 0.7297(5) 0.47604(19) 0.6238(6) 0.0405(14) Uani 1 1 d . . . . .
C23 C 0.9426(6) 0.3246(2) 1.1114(6) 0.0482(16) Uani 1 1 d . . . . .
H23 H 1.004078 0.327106 1.189618 0.058 Uiso 1 1 calc R U . . .
C32 C 0.5479(5) 0.3873(2) 0.3548(6) 0.0441(16) Uani 1 1 d . . . . .
H32 H 0.478051 0.398388 0.317547 0.053 Uiso 1 1 calc R U . . .
C17 C 1.0131(5) 0.45328(19) 0.9047(6) 0.0417(15) Uani 1 1 d . . . . .
H17 H 0.990320 0.471962 0.832414 0.050 Uiso 1 1 calc R U . . .
F5 F 0.4042(5) 0.3843(2) 0.6071(6) 0.126(2) Uani 1 1 d . . . . .
C37 C 0.9134(5) 0.30900(19) 0.4867(6) 0.0395(14) Uani 1 1 d . . . . .
H37 H 0.876234 0.297583 0.401181 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6060(5) 0.39159(18) 0.4924(6) 0.0390(14) Uani 1 1 d . . . . .
H31 H 0.573549 0.405829 0.547168 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6599(6) 0.3183(2) 0.7720(7) 0.0478(16) Uani 1 1 d . . . . .
H29 H 0.644429 0.338559 0.704529 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6882(5) 0.46924(18) 0.7366(6) 0.0396(14) Uani 1 1 d . . . . .
C44 C 1.0676(6) 0.2624(2) 0.5009(7) 0.0486(16) Uani 1 1 d . . . . .
C25 C 0.7778(6) 0.28960(19) 0.9845(7) 0.0449(16) Uani 1 1 d . . . . .
C38 C 1.0178(5) 0.29635(18) 0.5583(6) 0.0384(14) Uani 1 1 d . . . . .
C2 C 0.6925(6) 0.4271(2) 0.9287(7) 0.0529(18) Uani 1 1 d . . . . .
H7A H 0.716199 0.403734 0.982807 0.063 Uiso 1 1 calc R U . . .
C20 C 1.0860(6) 0.3984(2) 1.1221(6) 0.0512(17) Uani 1 1 d . . . . .
H20 H 1.110867 0.379796 1.194236 0.061 Uiso 1 1 calc R U . . .
C5 C 0.6160(6) 0.4968(2) 0.7700(8) 0.0570(19) Uani 1 1 d . . . . .
H5 H 0.590047 0.520007 0.716251 0.068 Uiso 1 1 calc R U . . .
C15 C 0.8552(5) 0.45448(19) 0.5162(6) 0.0402(14) Uani 1 1 d . . . . .
C39 C 1.0728(5) 0.31436(19) 0.6828(6) 0.0413(15) Uani 1 1 d . . . . .
H39 H 1.144569 0.307077 0.732258 0.050 Uiso 1 1 calc R U . . .
C24 C 0.8732(6) 0.2925(2) 1.0986(7) 0.0527(18) Uani 1 1 d . . . . .
H24 H 0.889073 0.272292 1.166131 0.063 Uiso 1 1 calc R U . . .
F4 F 0.3949(6) 0.3301(2) 0.4789(6) 0.124(2) Uani 1 1 d . . . . .
C14 C 0.9492(6) 0.4331(2) 0.5196(7) 0.0471(16) Uani 1 1 d . . . . .
H14 H 0.986190 0.417370 0.596308 0.057 Uiso 1 1 calc R U . . .
F3 F 0.3050(5) 0.3861(2) 0.3862(6) 0.142(3) Uani 1 1 d . . . . .
C41 C 0.5415(6) 0.3605(2) 0.1209(7) 0.0527(18) Uani 1 1 d . . . . .
O1 O 0.5782(6) 0.3387(2) 0.0540(5) 0.102(2) Uani 1 1 d . . . . .
C10 C 0.8078(6) 0.4820(2) 0.4066(7) 0.0499(17) Uani 1 1 d . . . . .
C19 C 1.1438(6) 0.4340(2) 1.1223(7) 0.0547(18) Uani 1 1 d . . . . .
H19 H 1.207447 0.439540 1.195107 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6874(6) 0.5063(2) 0.5213(7) 0.0567(19) Uani 1 1 d . . . . .
H8 H 0.634837 0.524850 0.528659 0.068 Uiso 1 1 calc R U . . .
C28 C 0.5856(7) 0.2873(2) 0.7615(8) 0.064(2) Uani 1 1 d . . . . .
H28 H 0.521047 0.286647 0.686976 0.077 Uiso 1 1 calc R U . . .
C18 C 1.1074(6) 0.4613(2) 1.0144(7) 0.0555(18) Uani 1 1 d . . . . .
H18 H 1.146516 0.485342 1.015180 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6990(7) 0.2581(2) 0.9714(8) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.711617 0.238039 1.039396 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9884(7) 0.4350(2) 0.4099(8) 0.062(2) Uani 1 1 d . . . . .
H13 H 1.050402 0.420071 0.412464 0.074 Uiso 1 1 calc R U . . .
F2 F 0.2079(5) 0.3323(2) 0.4144(6) 0.135(3) Uani 1 1 d . . . . .
C9 C 0.7235(7) 0.5082(2) 0.4128(8) 0.062(2) Uani 1 1 d . . . . .
H9 H 0.692492 0.526838 0.342145 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8490(7) 0.4827(3) 0.2946(7) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.816088 0.499628 0.219527 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6064(7) 0.2566(2) 0.8622(8) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.556462 0.235351 0.853785 0.077 Uiso 1 1 calc R U . . .
C3 C 0.6249(7) 0.4544(3) 0.9623(8) 0.068(2) Uani 1 1 d . . . . .
H5A H 0.605457 0.449673 1.040215 0.081 Uiso 1 1 calc R U . . .
F1 F 0.2228(6) 0.3868(2) 0.5440(9) 0.154(3) Uani 1 1 d . . . . .
C4 C 0.5847(7) 0.4890(3) 0.8820(9) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.536698 0.506730 0.904480 0.084 Uiso 1 1 calc R U . . .
C12 C 0.9353(8) 0.4591(3) 0.2959(8) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.959294 0.459020 0.220171 0.086 Uiso 1 1 calc R U . . .
C42 C 0.3954(7) 0.3783(3) -0.0757(7) 0.084(3) Uani 1 1 d . . . . .
H42A H 0.442109 0.388116 -0.125850 0.101 Uiso 1 1 calc R U . . .
H42B H 0.376906 0.349722 -0.100157 0.101 Uiso 1 1 calc R U . . .
C43 C 0.2989(9) 0.4026(4) -0.1076(10) 0.128(5) Uani 1 1 d . . . . .
H43A H 0.251198 0.391353 -0.062341 0.192 Uiso 1 1 calc R U . . .
H43B H 0.262253 0.402473 -0.205248 0.192 Uiso 1 1 calc R U . . .
H43C H 0.318068 0.430336 -0.076893 0.192 Uiso 1 1 calc R U . . .
C45 C 1.2200(8) 0.2183(3) 0.5462(10) 0.102(4) Uani 1 1 d . . . . .
H45A H 1.183107 0.191919 0.537377 0.123 Uiso 1 1 calc R U . . .
H45B H 1.224822 0.225802 0.457234 0.123 Uiso 1 1 calc R U . . .
C46 C 1.3213(13) 0.2157(5) 0.640(2) 0.226(10) Uani 1 1 d . . . . .
H46A H 1.339747 0.241436 0.688339 0.339 Uiso 1 1 calc R U . . .
H46B H 1.373432 0.209760 0.594605 0.339 Uiso 1 1 calc R U . . .
H46C H 1.322777 0.194133 0.704466 0.339 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C16 Ir1 C1 89.2(2) . . ?
C16 Ir1 N2 79.9(2) . . ?
C1 Ir1 N2 93.2(2) . . ?
C16 Ir1 N1 96.7(2) . . ?
C1 Ir1 N1 79.8(2) . . ?
N2 Ir1 N1 172.28(17) . . ?
C16 Ir1 N4 95.3(2) . . ?
C1 Ir1 N4 174.9(2) . . ?
N2 Ir1 N4 85.14(17) . . ?
N1 Ir1 N4 102.14(17) . . ?
C16 Ir1 N3 168.0(2) . . ?
C1 Ir1 N3 100.5(2) . . ?
N2 Ir1 N3 106.48(18) . . ?
N1 Ir1 N3 78.14(17) . . ?
N4 Ir1 N3 75.40(17) . . ?
F4 P1 F2 94.5(4) . . ?
F4 P1 F6 91.5(3) . . ?
F2 P1 F6 90.9(3) . . ?
F4 P1 F3 89.4(4) . . ?
F2 P1 F3 90.4(4) . . ?
F6 P1 F3 178.3(4) . . ?
F4 P1 F1 177.1(5) . . ?
F2 P1 F1 88.3(4) . . ?
F6 P1 F1 89.4(4) . . ?
F3 P1 F1 89.6(4) . . ?
F4 P1 F5 88.0(4) . . ?
F2 P1 F5 177.4(5) . . ?
F6 P1 F5 89.6(3) . . ?
F3 P1 F5 89.0(4) . . ?
F1 P1 F5 89.3(4) . . ?
C7 N1 C15 119.1(5) . . ?
C7 N1 Ir1 112.9(4) . . ?
C15 N1 Ir1 126.3(4) . . ?
C22 N2 C30 119.2(5) . . ?
C22 N2 Ir1 114.0(4) . . ?
C30 N2 Ir1 126.8(4) . . ?
C40 N4 C36 117.9(5) . . ?
C40 N4 Ir1 124.8(4) . . ?
C36 N4 Ir1 117.1(4) . . ?
C31 N3 C35 117.9(5) . . ?
C31 N3 Ir1 125.2(4) . . ?
C35 N3 Ir1 114.2(4) . . ?
C44 O4 C45 116.6(6) . . ?
C41 O2 C42 114.6(6) . . ?
N4 C36 C37 121.0(5) . . ?
N4 C36 C35 115.2(5) . . ?
C37 C36 C35 123.9(5) . . ?
N3 C35 C34 121.5(5) . . ?
N3 C35 C36 115.6(5) . . ?
C34 C35 C36 122.9(5) . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C17 C16 C21 117.6(6) . . ?
C17 C16 Ir1 127.2(4) . . ?
C21 C16 Ir1 114.9(4) . . ?
N4 C40 C39 124.2(6) . . ?
N4 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C2 C1 C6 116.7(6) . . ?
C2 C1 Ir1 128.4(5) . . ?
C6 C1 Ir1 114.8(4) . . ?
C20 C21 C16 120.7(6) . . ?
C20 C21 C22 123.9(6) . . ?
C16 C21 C22 115.3(5) . . ?
C29 C30 N2 121.5(5) . . ?
C29 C30 C25 118.1(6) . . ?
N2 C30 C25 120.4(6) . . ?
N2 C22 C23 121.7(6) . . ?
N2 C22 C21 115.1(5) . . ?
C23 C22 C21 123.1(6) . . ?
C34 C33 C32 118.6(6) . . ?
C34 C33 C41 118.7(6) . . ?
C32 C33 C41 122.7(6) . . ?
N1 C7 C8 121.4(6) . . ?
N1 C7 C6 115.1(5) . . ?
C8 C7 C6 123.4(6) . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C31 C32 C33 118.4(6) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C18 C17 C16 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
N3 C31 C32 123.5(6) . . ?
N3 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C28 C29 C30 121.6(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C1 C6 C5 121.3(6) . . ?
C1 C6 C7 115.4(5) . . ?
C5 C6 C7 123.2(6) . . ?
O3 C44 O4 124.8(6) . . ?
O3 C44 C38 124.1(6) . . ?
O4 C44 C38 111.2(6) . . ?
C24 C25 C30 118.5(6) . . ?
C24 C25 C26 122.4(6) . . ?
C30 C25 C26 119.0(6) . . ?
C37 C38 C39 119.3(5) . . ?
C37 C38 C44 119.0(6) . . ?
C39 C38 C44 121.7(6) . . ?
C3 C2 C1 121.5(7) . . ?
C3 C2 H7A 119.2 . . ?
C1 C2 H7A 119.2 . . ?
C19 C20 C21 119.9(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C4 C5 C6 119.5(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C15 C14 121.3(5) . . ?
N1 C15 C10 120.0(6) . . ?
C14 C15 C10 118.7(6) . . ?
C38 C39 C40 117.6(6) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C13 C14 C15 120.7(7) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
O1 C41 O2 125.3(7) . . ?
O1 C41 C33 122.1(6) . . ?
O2 C41 C33 112.6(6) . . ?
C9 C10 C15 119.1(6) . . ?
C9 C10 C11 122.2(7) . . ?
C15 C10 C11 118.7(7) . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C29 C28 C27 120.4(7) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C27 C26 C25 121.2(7) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C8 C9 C10 119.9(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C26 C27 C28 119.7(7) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C2 C3 C4 121.3(7) . . ?
C2 C3 H5A 119.4 . . ?
C4 C3 H5A 119.4 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C11 C12 C13 120.3(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C43 C42 O2 106.7(8) . . ?
C43 C42 H42A 110.4 . . ?
O2 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
O2 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C45 O4 108.0(9) . . ?
C46 C45 H45A 110.1 . . ?
O4 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
O4 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C16 1.990(6) . ?
Ir1 C1 1.995(6) . ?
Ir1 N2 2.095(4) . ?
Ir1 N1 2.109(4) . ?
Ir1 N4 2.147(5) . ?
Ir1 N3 2.193(4) . ?
P1 F4 1.552(6) . ?
P1 F2 1.565(6) . ?
P1 F6 1.572(5) . ?
P1 F3 1.573(6) . ?
P1 F1 1.575(7) . ?
P1 F5 1.585(6) . ?
N1 C7 1.350(7) . ?
N1 C15 1.380(7) . ?
N2 C22 1.343(7) . ?
N2 C30 1.389(7) . ?
N4 C40 1.328(7) . ?
N4 C36 1.350(7) . ?
N3 C31 1.333(7) . ?
N3 C35 1.356(7) . ?
O4 C44 1.321(8) . ?
O4 C45 1.446(8) . ?
O2 C41 1.309(8) . ?
O2 C42 1.470(8) . ?
C36 C37 1.392(8) . ?
C36 C35 1.470(8) . ?
C35 C34 1.380(8) . ?
O3 C44 1.201(8) . ?
C34 C33 1.367(8) . ?
C34 H34 0.9300 . ?
C16 C17 1.393(8) . ?
C16 C21 1.406(8) . ?
C40 C39 1.387(8) . ?
C40 H40 0.9300 . ?
C1 C2 1.400(8) . ?
C1 C6 1.410(8) . ?
C21 C20 1.405(8) . ?
C21 C22 1.452(8) . ?
C30 C29 1.386(9) . ?
C30 C25 1.418(8) . ?
C22 C23 1.416(8) . ?
C33 C32 1.393(8) . ?
C33 C41 1.498(8) . ?
C7 C8 1.413(8) . ?
C7 C6 1.449(8) . ?
C23 C24 1.351(9) . ?
C23 H23 0.9300 . ?
C32 C31 1.375(8) . ?
C32 H32 0.9300 . ?
C17 C18 1.386(9) . ?
C17 H17 0.9300 . ?
C37 C38 1.371(8) . ?
C37 H37 0.9300 . ?
C31 H31 0.9300 . ?
C29 C28 1.371(9) . ?
C29 H29 0.9300 . ?
C6 C5 1.415(8) . ?
C44 C38 1.494(8) . ?
C25 C24 1.399(9) . ?
C25 C26 1.419(10) . ?
C38 C39 1.375(8) . ?
C2 C3 1.367(9) . ?
C2 H7A 0.9300 . ?
C20 C19 1.374(10) . ?
C20 H20 0.9300 . ?
C5 C4 1.367(10) . ?
C5 H5 0.9300 . ?
C15 C14 1.391(9) . ?
C15 C10 1.411(8) . ?
C39 H39 0.9300 . ?
C24 H24 0.9300 . ?
C14 C13 1.384(9) . ?
C14 H14 0.9300 . ?
C41 O1 1.191(8) . ?
C10 C9 1.402(10) . ?
C10 C11 1.422(9) . ?
C19 C18 1.377(9) . ?
C19 H19 0.9300 . ?
C8 C9 1.347(10) . ?
C8 H8 0.9300 . ?
C28 C27 1.398(10) . ?
C28 H28 0.9300 . ?
C18 H18 0.9300 . ?
C26 C27 1.347(10) . ?
C26 H26 0.9300 . ?
C13 C12 1.390(10) . ?
C13 H13 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.349(11) . ?
C11 H11 0.9300 . ?
C27 H27 0.9300 . ?
C3 C4 1.390(11) . ?
C3 H5A 0.9300 . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C42 C43 1.420(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 C46 1.350(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
