#------------------------------------------------------------------------------
#$Date: 2023-02-20 12:12:31 +0200 (Mon, 20 Feb 2023) $
#$Revision: 281003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712318.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_7712318
loop_
_publ_author_name
'Sutton, Gregory D.'
'Jiang, Chenggang'
'Liu, Gardenia'
'Teets, Thomas S.'
_publ_section_title
;
 Ratiometric oxygen sensors of cyclometalated iridium(III) with enhanced
 quantum yields and variable dynamic ranges.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00350g
_journal_year                    2023
_chemical_formula_sum            'C56 H46 B Cl F2 Ir N5 S2'
_chemical_formula_weight         1129.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                98.6320(10)
_cell_angle_beta                 103.2970(10)
_cell_angle_gamma                100.1960(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1377(11)
_cell_length_b                   15.1859(17)
_cell_length_c                   18.717(2)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.28
_cell_volume                     2704.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77072
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         1.141
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       Block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         12477
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²+0.0258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11086
_reflns_number_total             12477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00350g2.cif
_cod_data_source_block           gs2_sq
_cod_original_cell_volume        2704.7(5)
_cod_database_code               7712318
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.476
_shelx_estimated_absorpt_t_max   0.662
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.3681(5) 0.0866(3) 1.0587(2) 0.0339(10) Uani 1 1 d . . . . .
Ir1 Ir 0.42929(2) 0.20268(2) 0.58775(2) 0.01592(5) Uani 1 1 d . . . . .
Cl1 Cl 0.65991(8) 0.16999(6) 0.60141(5) 0.02268(17) Uani 1 1 d . . . . .
S1 S -0.01539(8) 0.15918(6) 0.59618(5) 0.02305(18) Uani 1 1 d . . . . .
S2 S 0.48513(10) 0.28938(7) 0.37519(5) 0.0290(2) Uani 1 1 d . . . . .
F1 F 0.4000(3) 0.02136(19) 1.09911(14) 0.0553(7) Uani 1 1 d . . . . .
F2 F 0.2946(3) 0.14103(18) 1.09497(13) 0.0458(6) Uani 1 1 d . . . . .
N1 N 0.3277(3) 0.06948(19) 0.57920(15) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.5302(3) 0.33529(19) 0.59686(16) 0.0200(6) Uani 1 1 d . . . . .
N3 N 0.4536(3) 0.20385(19) 0.70685(16) 0.0204(6) Uani 1 1 d . . . . .
N4 N 0.5005(3) 0.1479(2) 1.04969(17) 0.0337(8) Uani 1 1 d . . . . .
N5 N 0.2775(3) 0.0417(2) 0.97864(17) 0.0323(7) Uani 1 1 d . . . . .
C12 C 0.3847(3) -0.0037(2) 0.57585(19) 0.0218(7) Uani 1 1 d . . . . .
H12 H 0.4770 0.0032 0.5710 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3139(4) -0.0886(2) 0.5792(2) 0.0247(7) Uani 1 1 d . . . . .
H13 H 0.3574 -0.1391 0.5768 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1785(4) -0.1000(2) 0.5862(2) 0.0272(8) Uani 1 1 d . . . . .
H14 H 0.1285 -0.1581 0.5888 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1178(3) -0.0246(2) 0.5892(2) 0.0239(7) Uani 1 1 d . . . . .
H15 H 0.0251 -0.0310 0.5935 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1930(3) 0.0599(2) 0.58598(18) 0.0182(7) Uani 1 1 d . . . . .
C20 C 0.2350(3) 0.2201(2) 0.58062(18) 0.0177(6) Uani 1 1 d . . . . .
C21 C 0.1663(3) 0.2947(2) 0.5782(2) 0.0222(7) Uani 1 1 d . . . . .
C22 C 0.2138(4) 0.3839(3) 0.5682(2) 0.0348(10) Uani 1 1 d . . . . .
H22 H 0.3048 0.4018 0.5624 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1287(4) 0.4448(3) 0.5670(3) 0.0499(13) Uani 1 1 d . . . . .
H23 H 0.1619 0.5047 0.5603 0.060 Uiso 1 1 calc R U . . .
C24 C -0.0045(4) 0.4211(3) 0.5754(3) 0.0474(12) Uani 1 1 d . . . . .
H24 H -0.0609 0.4649 0.5746 0.057 Uiso 1 1 calc R U . . .
C25 C -0.0561(4) 0.3349(3) 0.5850(2) 0.0356(10) Uani 1 1 d . . . . .
H25 H -0.1475 0.3186 0.5905 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0287(3) 0.2717(2) 0.5865(2) 0.0240(7) Uani 1 1 d . . . . .
C27 C 0.1465(3) 0.1436(2) 0.58756(18) 0.0174(6) Uani 1 1 d . . . . .
C32 C 0.5864(4) 0.3967(2) 0.6613(2) 0.0271(8) Uani 1 1 d . . . . .
H32 H 0.5740 0.3802 0.7067 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6618(4) 0.4831(3) 0.6637(2) 0.0353(9) Uani 1 1 d . . . . .
H33 H 0.7005 0.5252 0.7101 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6798(4) 0.5073(3) 0.5974(3) 0.0349(9) Uani 1 1 d . . . . .
H34 H 0.7302 0.5665 0.5977 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6241(3) 0.4448(2) 0.5313(2) 0.0281(8) Uani 1 1 d . . . . .
H35 H 0.6362 0.4604 0.4856 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5499(3) 0.3583(2) 0.5314(2) 0.0222(7) Uani 1 1 d . . . . .
C40 C 0.4124(3) 0.2054(2) 0.47898(19) 0.0195(7) Uani 1 1 d . . . . .
C41 C 0.3503(3) 0.1425(2) 0.40748(19) 0.0209(7) Uani 1 1 d . . . . .
C42 C 0.2669(3) 0.0546(2) 0.3915(2) 0.0242(7) Uani 1 1 d . . . . .
H42 H 0.2424 0.0287 0.4311 0.029 Uiso 1 1 calc R U . . .
C43 C 0.2198(4) 0.0049(3) 0.3193(2) 0.0268(8) Uani 1 1 d . . . . .
H43 H 0.1633 -0.0549 0.3094 0.032 Uiso 1 1 calc R U . . .
C44 C 0.2551(4) 0.0425(3) 0.2601(2) 0.0322(9) Uani 1 1 d . . . . .
H44 H 0.2220 0.0079 0.2103 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3371(4) 0.1287(3) 0.2736(2) 0.0315(9) Uani 1 1 d . . . . .
H45 H 0.3620 0.1539 0.2339 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3826(4) 0.1782(3) 0.3465(2) 0.0264(8) Uani 1 1 d . . . . .
C47 C 0.4826(3) 0.2859(2) 0.46770(19) 0.0218(7) Uani 1 1 d . . . . .
C52 C 0.3801(4) 0.2469(2) 0.7466(2) 0.0247(7) Uani 1 1 d . . . . .
H52 H 0.3354 0.2910 0.7263 0.030 Uiso 1 1 calc R U . . .
C53 C 0.3665(4) 0.2301(3) 0.8153(2) 0.0275(8) Uani 1 1 d . . . . .
H53 H 0.3138 0.2623 0.8414 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4305(4) 0.1659(3) 0.8459(2) 0.0263(8) Uani 1 1 d . . . . .
C55 C 0.5122(4) 0.1237(3) 0.8069(2) 0.0278(8) Uani 1 1 d . . . . .
H55 H 0.5611 0.0814 0.8272 0.033 Uiso 1 1 calc R U . . .
C56 C 0.5211(3) 0.1442(2) 0.7385(2) 0.0237(7) Uani 1 1 d . . . . .
H56 H 0.5769 0.1152 0.7125 0.028 Uiso 1 1 calc R U . . .
C61 C 0.6171(5) 0.1903(4) 1.1038(2) 0.0473(12) Uani 1 1 d . . . . .
C62 C 0.7051(5) 0.2463(4) 1.0745(3) 0.0548(14) Uani 1 1 d . . . . .
H62 H 0.7943 0.2824 1.1011 0.066 Uiso 1 1 calc R U . . .
C63 C 0.6411(4) 0.2407(3) 1.0003(2) 0.0450(11) Uani 1 1 d . . . . .
C64 C 0.5119(4) 0.1775(3) 0.9837(2) 0.0322(9) Uani 1 1 d . . . . .
C65 C 0.4114(4) 0.1385(3) 0.9172(2) 0.0284(8) Uani 1 1 d . . . . .
C66 C 0.2952(4) 0.0703(3) 0.9135(2) 0.0287(8) Uani 1 1 d . . . . .
C67 C 0.1864(4) 0.0154(3) 0.8517(2) 0.0341(9) Uani 1 1 d . . . . .
C68 C 0.1079(5) -0.0445(3) 0.8819(2) 0.0433(11) Uani 1 1 d . . . . .
H68 H 0.0279 -0.0900 0.8546 0.052 Uiso 1 1 calc R U . . .
C69 C 0.1645(5) -0.0277(3) 0.9595(2) 0.0412(10) Uani 1 1 d . . . . .
C71 C 0.7009(5) 0.2957(4) 0.9494(3) 0.0635(15) Uani 1 1 d . . . . .
H71A H 0.7872 0.3386 0.9786 0.095 Uiso 1 1 calc R U . . .
H71B H 0.6339 0.3296 0.9271 0.095 Uiso 1 1 calc R U . . .
H71C H 0.7203 0.2543 0.9096 0.095 Uiso 1 1 calc R U . . .
C72 C 0.6418(5) 0.1772(4) 1.1836(2) 0.0513(13) Uani 1 1 d . . . . .
H72A H 0.6021 0.2205 1.2119 0.077 Uiso 1 1 calc R U . . .
H72B H 0.7419 0.1880 1.2065 0.077 Uiso 1 1 calc R U . . .
H72C H 0.5974 0.1147 1.1845 0.077 Uiso 1 1 calc R U . . .
C73 C 0.1604(4) 0.0162(3) 0.7693(2) 0.0402(10) Uani 1 1 d . . . . .
H73A H 0.0785 -0.0315 0.7414 0.060 Uiso 1 1 calc R U . . .
H73B H 0.2415 0.0046 0.7524 0.060 Uiso 1 1 calc R U . . .
H73C H 0.1443 0.0759 0.7606 0.060 Uiso 1 1 calc R U . . .
C74 C 0.1137(5) -0.0761(3) 1.0152(3) 0.0552(13) Uani 1 1 d . . . . .
H74A H 0.1843 -0.1070 1.0387 0.083 Uiso 1 1 calc R U . . .
H74B H 0.0275 -0.1214 0.9897 0.083 Uiso 1 1 calc R U . . .
H74C H 0.0961 -0.0318 1.0537 0.083 Uiso 1 1 calc R U . . .
C1S C 0.0119(9) 0.4099(5) 0.8926(5) 0.122(2) Uani 1 1 d D U . . .
H1S H 0.0191 0.4735 0.9080 0.146 Uiso 1 1 calc R U . . .
C2S C -0.0735(9) 0.3627(5) 0.8202(4) 0.122(2) Uani 1 1 d D U . . .
H2S H -0.1304 0.3921 0.7882 0.146 Uiso 1 1 calc R U . . .
C3S C -0.0690(7) 0.2720(5) 0.7990(4) 0.0947(17) Uani 1 1 d D U . . .
H3S H -0.1120 0.2427 0.7483 0.114 Uiso 1 1 calc R U . . .
C4S C -0.0070(7) 0.2223(5) 0.8460(4) 0.0854(15) Uani 1 1 d D U . . .
H4S H -0.0193 0.1582 0.8310 0.102 Uiso 1 1 calc R U . . .
C5S C 0.0769(7) 0.2693(5) 0.9184(4) 0.0893(16) Uani 1 1 d D U . . .
H5S H 0.1270 0.2372 0.9510 0.107 Uiso 1 1 calc R U . . .
C6S C 0.0854(8) 0.3619(5) 0.9414(5) 0.109(2) Uani 1 1 d D U . . .
H6S H 0.1407 0.3929 0.9898 0.131 Uiso 1 1 calc R U . . .
C13S C 0.4918(11) 0.5726(7) 0.9194(5) 0.137(3) Uani 1 1 d D U . . .
H13S H 0.5202 0.5804 0.9724 0.164 Uiso 1 1 calc R U . . .
C14S C 0.3756(10) 0.5037(6) 0.8782(6) 0.135(2) Uani 1 1 d D U . . .
H14S H 0.3226 0.4666 0.9027 0.161 Uiso 1 1 calc R U . . .
C15S C 0.3393(9) 0.4910(5) 0.7975(5) 0.125(2) Uani 1 1 d D U . . .
H15S H 0.2640 0.4437 0.7676 0.150 Uiso 1 1 calc R U . . .
C16S C 0.4148(8) 0.5478(6) 0.7658(5) 0.1069(19) Uani 1 1 d D U . . .
H16S H 0.3929 0.5405 0.7128 0.128 Uiso 1 1 calc R U . . .
C17S C 0.5221(8) 0.6154(6) 0.8092(4) 0.1045(19) Uani 1 1 d D U . . .
H17S H 0.5701 0.6559 0.7849 0.125 Uiso 1 1 calc R U . . .
C18S C 0.5647(9) 0.6289(6) 0.8837(5) 0.117(2) Uani 1 1 d D U . . .
H18S H 0.6428 0.6758 0.9113 0.140 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 B1 F2 109.3(3) . . ?
F1 B1 N5 110.7(4) . . ?
F2 B1 N5 109.0(3) . . ?
F1 B1 N4 111.7(3) . . ?
F2 B1 N4 109.5(4) . . ?
N5 B1 N4 106.5(3) . . ?
C20 Ir1 C40 92.88(12) . . ?
C20 Ir1 N2 99.89(12) . . ?
C40 Ir1 N2 80.02(13) . . ?
C20 Ir1 N1 80.01(12) . . ?
C40 Ir1 N1 100.29(12) . . ?
N2 Ir1 N1 179.68(10) . . ?
C20 Ir1 N3 88.10(11) . . ?
C40 Ir1 N3 178.00(12) . . ?
N2 Ir1 N3 98.10(11) . . ?
N1 Ir1 N3 81.60(10) . . ?
C20 Ir1 Cl1 174.94(9) . . ?
C40 Ir1 Cl1 90.26(9) . . ?
N2 Ir1 Cl1 84.55(7) . . ?
N1 Ir1 Cl1 95.54(7) . . ?
N3 Ir1 Cl1 88.88(7) . . ?
C26 S1 C27 89.97(16) . . ?
C47 S2 C46 89.76(17) . . ?
C12 N1 C16 119.3(3) . . ?
C12 N1 Ir1 126.0(2) . . ?
C16 N1 Ir1 114.3(2) . . ?
C32 N2 C36 119.0(3) . . ?
C32 N2 Ir1 125.4(2) . . ?
C36 N2 Ir1 115.4(2) . . ?
C52 N3 C56 117.1(3) . . ?
C52 N3 Ir1 122.4(2) . . ?
C56 N3 Ir1 118.9(2) . . ?
C61 N4 C64 107.7(4) . . ?
C61 N4 B1 127.5(3) . . ?
C64 N4 B1 124.4(3) . . ?
C69 N5 C66 108.0(3) . . ?
C69 N5 B1 126.9(3) . . ?
C66 N5 B1 125.0(3) . . ?
N1 C12 C13 122.2(3) . . ?
C12 C13 C14 119.7(3) . . ?
C13 C14 C15 118.6(3) . . ?
C16 C15 C14 119.9(3) . . ?
N1 C16 C15 120.3(3) . . ?
N1 C16 C27 112.5(3) . . ?
C15 C16 C27 127.2(3) . . ?
C27 C20 C21 110.1(3) . . ?
C27 C20 Ir1 113.0(2) . . ?
C21 C20 Ir1 136.5(2) . . ?
C22 C21 C26 117.5(3) . . ?
C22 C21 C20 129.8(3) . . ?
C26 C21 C20 112.7(3) . . ?
C23 C22 C21 119.9(3) . . ?
C22 C23 C24 121.6(4) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 C26 118.7(3) . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 S1 126.6(3) . . ?
C21 C26 S1 111.9(2) . . ?
C20 C27 C16 118.6(3) . . ?
C20 C27 S1 115.3(2) . . ?
C16 C27 S1 126.0(2) . . ?
N2 C32 C33 122.2(4) . . ?
C32 C33 C34 119.0(4) . . ?
C35 C34 C33 119.3(4) . . ?
C34 C35 C36 119.9(4) . . ?
N2 C36 C35 120.6(3) . . ?
N2 C36 C47 112.2(3) . . ?
C35 C36 C47 127.2(3) . . ?
C47 C40 C41 109.7(3) . . ?
C47 C40 Ir1 113.3(3) . . ?
C41 C40 Ir1 136.9(2) . . ?
C42 C41 C46 117.2(3) . . ?
C42 C41 C40 129.9(3) . . ?
C46 C41 C40 112.9(3) . . ?
C43 C42 C41 121.1(3) . . ?
C42 C43 C44 120.1(4) . . ?
C45 C44 C43 120.6(4) . . ?
C44 C45 C46 118.6(4) . . ?
C45 C46 C41 122.4(4) . . ?
C45 C46 S2 125.7(3) . . ?
C41 C46 S2 111.9(3) . . ?
C40 C47 C36 118.7(3) . . ?
C40 C47 S2 115.7(3) . . ?
C36 C47 S2 125.6(3) . . ?
N3 C52 C53 123.3(3) . . ?
C52 C53 C54 119.4(3) . . ?
C53 C54 C55 117.9(3) . . ?
C53 C54 C65 122.5(3) . . ?
C55 C54 C65 119.6(3) . . ?
C56 C55 C54 119.3(3) . . ?
N3 C56 C55 122.9(3) . . ?
N4 C61 C62 109.7(4) . . ?
N4 C61 C72 123.3(4) . . ?
C62 C61 C72 127.0(4) . . ?
C63 C62 C61 108.3(4) . . ?
C62 C63 C64 106.8(4) . . ?
C62 C63 C71 124.4(4) . . ?
C64 C63 C71 128.8(4) . . ?
C65 C64 N4 119.9(4) . . ?
C65 C64 C63 132.3(4) . . ?
N4 C64 C63 107.5(3) . . ?
C64 C65 C66 122.1(3) . . ?
C64 C65 C54 119.3(3) . . ?
C66 C65 C54 118.5(3) . . ?
N5 C66 C65 119.6(3) . . ?
N5 C66 C67 108.2(3) . . ?
C65 C66 C67 132.1(3) . . ?
C68 C67 C66 105.7(4) . . ?
C68 C67 C73 124.6(4) . . ?
C66 C67 C73 129.7(4) . . ?
C67 C68 C69 109.1(4) . . ?
N5 C69 C68 109.0(4) . . ?
N5 C69 C74 123.1(4) . . ?
C68 C69 C74 127.9(4) . . ?
C6S C1S C2S 120.1(7) . . ?
C3S C2S C1S 116.7(7) . . ?
C4S C3S C2S 124.3(7) . . ?
C3S C4S C5S 118.1(7) . . ?
C6S C5S C4S 120.2(7) . . ?
C5S C6S C1S 119.9(7) . . ?
C18S C13S C14S 120.7(9) . . ?
C13S C14S C15S 118.1(8) . . ?
C16S C15S C14S 118.5(9) . . ?
C15S C16S C17S 120.2(8) . . ?
C18S C17S C16S 124.5(8) . . ?
C17S C18S C13S 117.8(9) . . ?
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 F1 1.372(5) . ?
B1 F2 1.408(5) . ?
B1 N5 1.547(6) . ?
B1 N4 1.551(6) . ?
Ir1 C20 2.010(3) . ?
Ir1 C40 2.011(3) . ?
Ir1 N2 2.054(3) . ?
Ir1 N1 2.066(3) . ?
Ir1 N3 2.183(3) . ?
Ir1 Cl1 2.4396(8) . ?
S1 C26 1.736(4) . ?
S1 C27 1.739(3) . ?
S2 C47 1.746(3) . ?
S2 C46 1.752(4) . ?
N1 C12 1.340(4) . ?
N1 C16 1.385(4) . ?
N2 C32 1.344(5) . ?
N2 C36 1.372(4) . ?
N3 C52 1.349(4) . ?
N3 C56 1.353(4) . ?
N4 C61 1.350(5) . ?
N4 C64 1.398(5) . ?
N5 C69 1.349(5) . ?
N5 C66 1.394(4) . ?
C12 C13 1.378(5) . ?
C13 C14 1.391(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.390(5) . ?
C16 C27 1.430(4) . ?
C20 C27 1.378(4) . ?
C20 C21 1.433(4) . ?
C21 C22 1.410(5) . ?
C21 C26 1.426(4) . ?
C22 C23 1.371(5) . ?
C23 C24 1.387(5) . ?
C24 C25 1.375(6) . ?
C25 C26 1.395(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.389(6) . ?
C34 C35 1.374(6) . ?
C35 C36 1.394(5) . ?
C36 C47 1.435(5) . ?
C40 C47 1.373(5) . ?
C40 C41 1.455(5) . ?
C41 C42 1.396(5) . ?
C41 C46 1.414(5) . ?
C42 C43 1.376(5) . ?
C43 C44 1.409(5) . ?
C44 C45 1.374(6) . ?
C45 C46 1.384(5) . ?
C52 C53 1.380(5) . ?
C53 C54 1.386(5) . ?
C54 C55 1.399(5) . ?
C54 C65 1.498(5) . ?
C55 C56 1.380(5) . ?
C61 C62 1.385(6) . ?
C61 C72 1.506(6) . ?
C62 C63 1.374(6) . ?
C63 C64 1.419(6) . ?
C63 C71 1.515(6) . ?
C64 C65 1.386(5) . ?
C65 C66 1.405(5) . ?
C66 C67 1.430(5) . ?
C67 C68 1.374(5) . ?
C67 C73 1.505(5) . ?
C68 C69 1.398(6) . ?
C69 C74 1.496(6) . ?
C1S C6S 1.414(9) . ?
C1S C2S 1.432(8) . ?
C2S C3S 1.386(8) . ?
C3S C4S 1.361(8) . ?
C4S C5S 1.426(8) . ?
C5S C6S 1.388(8) . ?
C13S C18S 1.378(9) . ?
C13S C14S 1.407(10) . ?
C14S C15S 1.443(9) . ?
C15S C16S 1.346(9) . ?
C16S C17S 1.359(9) . ?
C17S C18S 1.333(8) . ?
