#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:14:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315797.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_4315797
loop_
_publ_author_name
'Sébastien Ladouceur'
'Daniel Fortin'
'Eli Zysman-Colman'
_publ_section_title
;
 Role of Substitution on the Photophysical Properties of
 5,5'-Diaryl-2,2'-bipyridine (bpy*) in [Ir(ppy)2(bpy*)]PF6 Complexes: A
 Combined Experimental and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5625
_journal_page_last               5641
_journal_paper_doi               10.1021/ic100521t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C50 H37 Cl F6 Ir N4 P'
_chemical_formula_weight         1066.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-04-23T11:49:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.762(4)
_cell_length_b                   25.444(10)
_cell_length_c                   31.929(13)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     8743(6)
_computing_cell_refinement       Difrac
_computing_data_collection       Difrac
_computing_data_reduction        NRCVAX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1299
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7677
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.218
_exptl_absorpt_correction_T_max  0.3592
_exptl_absorpt_correction_T_min  0.1411
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         3.171
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7677
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.18
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0749P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                3576
_reflns_number_total             7677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100521t_si_003.cif
_cod_data_source_block           s10225pr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-Scan'
changed to 'psi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315797
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9715(12) 0.5520(5) 1.0677(3) 0.042(3) Uani 1 1 d . . .
H1 H 1.0294 0.571 1.0843 0.05 Uiso 1 1 calc R . .
C2 C 0.9330(10) 0.5731(4) 1.0296(3) 0.036(3) Uani 1 1 d . . .
C3 C 0.8496(12) 0.5444(5) 1.0063(4) 0.048(4) Uani 1 1 d . . .
H3 H 0.8225 0.5572 0.9799 0.058 Uiso 1 1 calc R . .
C4 C 0.8049(12) 0.4968(5) 1.0211(4) 0.047(3) Uani 1 1 d . . .
H4 H 0.7458 0.4775 1.0053 0.056 Uiso 1 1 calc R . .
C5 C 0.8475(10) 0.4775(5) 1.0593(3) 0.040(3) Uani 1 1 d . . .
C6 C 0.8034(11) 0.4275(5) 1.0774(4) 0.042(3) Uani 1 1 d . . .
C7 C 0.7209(12) 0.3944(6) 1.0584(4) 0.059(4) Uani 1 1 d . . .
H7 H 0.6823 0.4041 1.0328 0.071 Uiso 1 1 calc R . .
C8 C 0.6946(14) 0.3475(6) 1.0766(5) 0.068(5) Uani 1 1 d . . .
H8 H 0.6409 0.3235 1.0627 0.082 Uiso 1 1 calc R . .
C9 C 0.7466(14) 0.3337(5) 1.1162(5) 0.058(4) Uani 1 1 d . . .
C10 C 0.8260(12) 0.3706(5) 1.1327(4) 0.046(3) Uani 1 1 d . . .
H10 H 0.8619 0.3626 1.1591 0.055 Uiso 1 1 calc R . .
C11 C 0.9811(13) 0.6247(5) 1.0169(3) 0.044(3) Uani 1 1 d . . .
C12 C 1.1040(14) 0.6398(5) 1.0253(4) 0.051(4) Uani 1 1 d . . .
H12 H 1.1575 0.6163 1.0397 0.061 Uiso 1 1 calc R . .
C13 C 1.1476(14) 0.6876(6) 1.0131(5) 0.066(4) Uani 1 1 d . . .
H13 H 1.2318 0.6964 1.0186 0.079 Uiso 1 1 calc R . .
C14 C 1.0719(18) 0.7242(7) 0.9926(5) 0.083(6) Uani 1 1 d . . .
H14 H 1.1023 0.7577 0.9844 0.1 Uiso 1 1 calc R . .
C15 C 0.9506(17) 0.7091(6) 0.9847(5) 0.079(5) Uani 1 1 d . . .
H15 H 0.8969 0.7331 0.9709 0.095 Uiso 1 1 calc R . .
C16 C 0.9045(13) 0.6603(6) 0.9963(4) 0.054(4) Uani 1 1 d . . .
H16 H 0.8208 0.6512 0.9902 0.065 Uiso 1 1 calc R . .
C17 C 0.7277(17) 0.2817(6) 1.1347(5) 0.080(5) Uani 1 1 d . . .
C18 C 0.7142(16) 0.2360(5) 1.1118(5) 0.089(6) Uani 1 1 d . . .
H18 H 0.7146 0.2376 1.0821 0.107 Uiso 1 1 calc R . .
C19 C 0.6999(19) 0.1874(6) 1.1316(7) 0.110(8) Uani 1 1 d . . .
H19 H 0.6909 0.1564 1.1153 0.132 Uiso 1 1 calc R . .
C20 C 0.699(2) 0.1842(9) 1.1752(7) 0.124(8) Uani 1 1 d . . .
H20 H 0.6894 0.1508 1.1882 0.148 Uiso 1 1 calc R . .
C21 C 0.711(2) 0.2284(7) 1.2002(6) 0.121(9) Uani 1 1 d . . .
H21 H 0.7114 0.2263 1.2299 0.146 Uiso 1 1 calc R . .
C22 C 0.7230(18) 0.2762(6) 1.1793(5) 0.100(7) Uani 1 1 d . . .
H22 H 0.7283 0.3073 1.1958 0.12 Uiso 1 1 calc R . .
C23 C 1.0817(13) 0.5346(5) 1.1588(4) 0.043(3) Uani 1 1 d . . .
C24 C 1.0506(12) 0.5804(5) 1.1808(4) 0.054(4) Uani 1 1 d . . .
H24 H 0.9685 0.5841 1.1913 0.064 Uiso 1 1 calc R . .
C25 C 1.1376(16) 0.6211(6) 1.1878(5) 0.074(5) Uani 1 1 d . . .
H25 H 1.1143 0.6521 1.2026 0.088 Uiso 1 1 calc R . .
C26 C 1.2588(18) 0.6149(7) 1.1726(6) 0.094(6) Uani 1 1 d . . .
H26 H 1.3185 0.642 1.1763 0.113 Uiso 1 1 calc R . .
C27 C 1.2904(15) 0.5695(7) 1.1525(6) 0.090(6) Uani 1 1 d . . .
H27 H 1.374 0.5651 1.1435 0.108 Uiso 1 1 calc R . .
C28 C 1.2062(11) 0.5294(6) 1.1445(4) 0.052(4) Uani 1 1 d . . .
C29 C 1.2311(13) 0.4789(6) 1.1251(3) 0.052(4) Uani 1 1 d . . .
C30 C 1.3506(13) 0.4665(8) 1.1093(4) 0.074(5) Uani 1 1 d . . .
H30 H 1.4163 0.4915 1.1093 0.089 Uiso 1 1 calc R . .
C31 C 1.3668(17) 0.4162(9) 1.0939(5) 0.096(7) Uani 1 1 d . . .
H31 H 1.4461 0.4057 1.0839 0.115 Uiso 1 1 calc R . .
C32 C 1.2665(17) 0.3803(8) 1.0929(4) 0.085(6) Uani 1 1 d . . .
H32 H 1.277 0.3456 1.0826 0.102 Uiso 1 1 calc R . .
C33 C 1.1525(14) 0.3977(6) 1.1075(4) 0.060(4) Uani 1 1 d . . .
H33 H 1.0844 0.3739 1.108 0.072 Uiso 1 1 calc R . .
C34 C 0.9883(12) 0.4468(5) 1.2007(4) 0.045(3) Uani 1 1 d . . .
C35 C 1.0794(14) 0.4137(5) 1.2171(4) 0.060(4) Uani 1 1 d . . .
H35 H 1.1412 0.4004 1.1987 0.072 Uiso 1 1 calc R . .
C36 C 1.0843(15) 0.3995(6) 1.2584(4) 0.076(5) Uani 1 1 d . . .
H36 H 1.1473 0.3763 1.2681 0.092 Uiso 1 1 calc R . .
C37 C 0.9960(15) 0.4194(6) 1.2862(5) 0.081(6) Uani 1 1 d . . .
H37 H 0.9988 0.4094 1.3149 0.098 Uiso 1 1 calc R . .
C38 C 0.9051(15) 0.4532(6) 1.2725(4) 0.071(5) Uani 1 1 d . . .
H38 H 0.847 0.4676 1.2918 0.085 Uiso 1 1 calc R . .
C39 C 0.8987(12) 0.4665(5) 1.2298(3) 0.043(3) Uani 1 1 d . . .
C40 C 0.8045(12) 0.5004(5) 1.2118(4) 0.050(4) Uani 1 1 d . . .
C41 C 0.7096(11) 0.5239(6) 1.2335(4) 0.060(4) Uani 1 1 d . . .
H41 H 0.7021 0.5188 1.2629 0.072 Uiso 1 1 calc R . .
C42 C 0.6250(13) 0.5552(6) 1.2125(4) 0.062(4) Uani 1 1 d . . .
H42 H 0.5584 0.5712 1.2273 0.074 Uiso 1 1 calc R . .
C43 C 0.6373(12) 0.5628(5) 1.1705(4) 0.053(4) Uani 1 1 d . . .
H43 H 0.58 0.584 1.1555 0.064 Uiso 1 1 calc R . .
C44 C 0.7353(12) 0.5390(5) 1.1505(4) 0.043(3) Uani 1 1 d . . .
H44 H 0.7458 0.545 1.1213 0.052 Uiso 1 1 calc R . .
Ir1 Ir 0.97013(4) 0.475775(18) 1.142692(12) 0.03287(16) Uani 1 1 d . . .
N1 N 0.9295(9) 0.5061(4) 1.0815(3) 0.040(3) Uani 1 1 d . . .
N2 N 0.8579(9) 0.4161(4) 1.1158(3) 0.042(3) Uani 1 1 d . . .
N3 N 1.1356(10) 0.4464(5) 1.1208(3) 0.045(3) Uani 1 1 d . . .
N4 N 0.8164(9) 0.5079(4) 1.1700(3) 0.037(3) Uani 1 1 d . . .
C45A C 0.272(3) 0.265(3) 0.1590(12) 0.200(4) Uani 0.358(8) 1 d PGD A 1
C46A C 0.213(3) 0.243(2) 0.1242(13) 0.200(4) Uani 0.358(8) 1 d PGD A 1
H46A H 0.2605 0.2337 0.1003 0.24 Uiso 0.358(8) 1 calc PR A 1
C47A C 0.085(3) 0.237(3) 0.1242(17) 0.200(4) Uani 0.358(8) 1 d PGD A 1
H47A H 0.0448 0.222 0.1004 0.24 Uiso 0.358(8) 1 calc PR A 1
C48A C 0.016(3) 0.251(2) 0.1591(19) 0.200(4) Uani 0.358(8) 1 d PGD A 1
H48A H -0.0719 0.2461 0.1592 0.24 Uiso 0.358(8) 1 calc PR A 1
C49A C 0.074(3) 0.272(2) 0.1940(16) 0.200(4) Uani 0.358(8) 1 d PGD A 1
H49A H 0.0271 0.2819 0.2179 0.24 Uiso 0.358(8) 1 calc PR A 1
C50A C 0.203(3) 0.279(3) 0.1939(13) 0.200(4) Uani 0.358(8) 1 d PGD A 1
H50A H 0.2427 0.2936 0.2178 0.24 Uiso 0.358(8) 1 calc PR A 1
Cl1A Cl 0.426(3) 0.2742(9) 0.1581(8) 0.200(4) Uani 0.358(8) 1 d PD A 1
C45B C 0.2800(18) 0.2790(15) 0.1778(8) 0.200(4) Uani 0.642(8) 1 d PGD A 2
C46B C 0.347(2) 0.2576(13) 0.1448(8) 0.200(4) Uani 0.642(8) 1 d PGD A 2
H46B H 0.4348 0.2614 0.1438 0.24 Uiso 0.642(8) 1 calc PR A 2
C47B C 0.286(3) 0.2306(12) 0.1131(7) 0.200(4) Uani 0.642(8) 1 d PGD A 2
H47B H 0.3314 0.216 0.0905 0.24 Uiso 0.642(8) 1 calc PR A 2
C48B C 0.157(3) 0.2250(13) 0.1144(9) 0.200(4) Uani 0.642(8) 1 d PGD A 2
H48B H 0.1152 0.2066 0.0928 0.24 Uiso 0.642(8) 1 calc PR A 2
C49B C 0.090(2) 0.2464(14) 0.1475(10) 0.200(4) Uani 0.642(8) 1 d PGD A 2
H49B H 0.0024 0.2426 0.1484 0.24 Uiso 0.642(8) 1 calc PR A 2
C50B C 0.1515(18) 0.2734(14) 0.1792(8) 0.200(4) Uani 0.642(8) 1 d PGD A 2
H50B H 0.1057 0.288 0.2018 0.24 Uiso 0.642(8) 1 calc PR A 2
Cl1B Cl 0.3565(12) 0.3094(5) 0.2167(4) 0.200(4) Uani 0.642(8) 1 d PD A 2
F1 F 0.5470(10) 0.5783(5) 0.0003(3) 0.127(4) Uani 1 1 d . B 2
F2 F 0.5739(9) 0.5561(4) 0.0672(3) 0.111(3) Uani 1 1 d . B 2
F3 F 0.3852(8) 0.5772(4) 0.0441(3) 0.094(3) Uani 1 1 d . B 2
F4 F 0.4851(9) 0.6313(4) 0.0868(3) 0.117(4) Uani 1 1 d . B 2
F5 F 0.6448(8) 0.6339(5) 0.0443(3) 0.127(4) Uani 1 1 d . B 2
F6 F 0.4526(9) 0.6535(3) 0.0204(4) 0.112(4) Uani 1 1 d . B 2
P1 P 0.5176(4) 0.60612(15) 0.04329(12) 0.0577(10) Uiso 1 1 d . B 2
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 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0 '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
N1 C1 C2 121.9(12) . . ?
C3 C2 C1 117.4(12) . . ?
C3 C2 C11 123.8(11) . . ?
C1 C2 C11 118.8(11) . . ?
C2 C3 C4 120.5(12) . . ?
C3 C4 C5 119.4(13) . . ?
N1 C5 C4 119.2(12) . . ?
N1 C5 C6 118.1(10) . . ?
C4 C5 C6 122.7(12) . . ?
C7 C6 N2 122.4(12) . . ?
C7 C6 C5 124.7(12) . . ?
N2 C6 C5 112.9(11) . . ?
C8 C7 C6 119.4(14) . . ?
C7 C8 C9 120.8(13) . . ?
C10 C9 C8 114.6(13) . . ?
C10 C9 C17 123.3(14) . . ?
C8 C9 C17 121.7(14) . . ?
N2 C10 C9 127.1(12) . . ?
C16 C11 C12 118.1(13) . . ?
C16 C11 C2 120.3(13) . . ?
C12 C11 C2 121.7(11) . . ?
C13 C12 C11 121.1(13) . . ?
C12 C13 C14 121.8(15) . . ?
C15 C14 C13 116.8(15) . . ?
C14 C15 C16 122.5(15) . . ?
C15 C16 C11 119.8(14) . . ?
C18 C17 C22 116.2(15) . . ?
C18 C17 C9 124.1(14) . . ?
C22 C17 C9 119.7(13) . . ?
C17 C18 C19 121.0(17) . . ?
C20 C19 C18 120.3(17) . . ?
C21 C20 C19 122(2) . . ?
C20 C21 C22 116.2(19) . . ?
C21 C22 C17 124.4(16) . . ?
C24 C23 C28 117.5(12) . . ?
C24 C23 Ir1 127.7(10) . . ?
C28 C23 Ir1 114.7(10) . . ?
C23 C24 C25 122.1(14) . . ?
C26 C25 C24 118.5(16) . . ?
C27 C26 C25 119.5(16) . . ?
C26 C27 C28 123.0(17) . . ?
C27 C28 C23 119.3(15) . . ?
C27 C28 C29 127.5(14) . . ?
C23 C28 C29 113.1(12) . . ?
N3 C29 C30 121.8(15) . . ?
N3 C29 C28 117.0(12) . . ?
C30 C29 C28 121.2(16) . . ?
C31 C30 C29 116.6(17) . . ?
C30 C31 C32 120.7(17) . . ?
C33 C32 C31 117.5(18) . . ?
N3 C33 C32 121.9(16) . . ?
C35 C34 C39 116.2(11) . . ?
C35 C34 Ir1 129.7(10) . . ?
C39 C34 Ir1 113.9(9) . . ?
C36 C35 C34 123.3(13) . . ?
C35 C36 C37 119.4(14) . . ?
C38 C37 C36 120.7(13) . . ?
C37 C38 C39 119.6(14) . . ?
C38 C39 C34 120.8(12) . . ?
C38 C39 C40 124.1(12) . . ?
C34 C39 C40 115.1(10) . . ?
N4 C40 C41 120.5(12) . . ?
N4 C40 C39 114.0(11) . . ?
C41 C40 C39 125.4(12) . . ?
C40 C41 C42 119.7(12) . . ?
C43 C42 C41 119.8(13) . . ?
C42 C43 C44 118.0(13) . . ?
N4 C44 C43 123.1(11) . . ?
C23 Ir1 C34 88.8(5) . . ?
C23 Ir1 N4 94.5(5) . . ?
C34 Ir1 N4 80.3(4) . . ?
C23 Ir1 N3 80.6(5) . . ?
C34 Ir1 N3 95.5(5) . . ?
N4 Ir1 N3 173.6(4) . . ?
C23 Ir1 N2 171.1(4) . . ?
C34 Ir1 N2 99.6(4) . . ?
N4 Ir1 N2 89.9(4) . . ?
N3 Ir1 N2 95.5(4) . . ?
C23 Ir1 N1 95.0(4) . . ?
C34 Ir1 N1 173.9(5) . . ?
N4 Ir1 N1 94.6(4) . . ?
N3 Ir1 N1 89.9(4) . . ?
N2 Ir1 N1 76.8(4) . . ?
C1 N1 C5 121.6(11) . . ?
C1 N1 Ir1 123.3(8) . . ?
C5 N1 Ir1 114.8(8) . . ?
C10 N2 C6 115.7(11) . . ?
C10 N2 Ir1 127.5(8) . . ?
C6 N2 Ir1 116.6(8) . . ?
C33 N3 C29 120.8(13) . . ?
C33 N3 Ir1 124.7(10) . . ?
C29 N3 Ir1 114.2(9) . . ?
C44 N4 C40 118.9(11) . . ?
C44 N4 Ir1 124.6(8) . . ?
C40 N4 Ir1 116.2(8) . . ?
C46A C45A C50A 120 . . ?
C46A C45A Cl1A 119.5(10) . . ?
C50A C45A Cl1A 120.5(10) . . ?
C45A C46A C47A 120 . . ?
C46A C47A C48A 120 . . ?
C49A C48A C47A 120 . . ?
C50A C49A C48A 120 . . ?
C49A C50A C45A 120 . . ?
C46B C45B C50B 120 . . ?
C46B C45B Cl1B 119.2(10) . . ?
C50B C45B Cl1B 120.8(10) . . ?
C47B C46B C45B 120 . . ?
C46B C47B C48B 120 . . ?
C47B C48B C49B 120 . . ?
C50B C49B C48B 120 . . ?
C49B C50B C45B 120 . . ?
F5 P1 F4 89.6(6) . . ?
F5 P1 F6 93.0(6) . . ?
F4 P1 F6 90.0(6) . . ?
F5 P1 F1 92.7(6) . . ?
F4 P1 F1 177.2(7) . . ?
F6 P1 F1 91.6(6) . . ?
F5 P1 F2 91.1(6) . . ?
F4 P1 F2 89.3(6) . . ?
F6 P1 F2 175.8(6) . . ?
F1 P1 F2 88.9(6) . . ?
F5 P1 F3 177.9(6) . . ?
F4 P1 F3 88.5(6) . . ?
F6 P1 F3 87.9(5) . . ?
F1 P1 F3 89.2(6) . . ?
F2 P1 F3 87.9(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
C1 N1 1.328(14) . ?
C1 C2 1.393(14) . ?
C2 C3 1.375(16) . ?
C2 C11 1.468(16) . ?
C3 C4 1.385(16) . ?
C4 C5 1.393(15) . ?
C5 N1 1.344(13) . ?
C5 C6 1.475(16) . ?
C6 C7 1.365(16) . ?
C6 N2 1.390(14) . ?
C7 C8 1.356(18) . ?
C8 C9 1.428(18) . ?
C9 C10 1.374(17) . ?
C9 C17 1.464(19) . ?
C10 N2 1.323(14) . ?
C11 C16 1.389(16) . ?
C11 C12 1.403(17) . ?
C12 C13 1.361(17) . ?
C13 C14 1.399(19) . ?
C14 C15 1.38(2) . ?
C15 C16 1.388(18) . ?
C17 C18 1.383(19) . ?
C17 C22 1.431(19) . ?
C18 C19 1.40(2) . ?
C19 C20 1.40(2) . ?
C20 C21 1.39(2) . ?
C21 C22 1.39(2) . ?
C23 C24 1.402(16) . ?
C23 C28 1.422(17) . ?
C23 Ir1 1.985(12) . ?
C24 C25 1.416(17) . ?
C25 C26 1.40(2) . ?
C26 C27 1.37(2) . ?
C27 C28 1.387(19) . ?
C28 C29 1.450(19) . ?
C29 N3 1.327(16) . ?
C29 C30 1.417(18) . ?
C30 C31 1.38(2) . ?
C31 C32 1.41(2) . ?
C32 C33 1.385(19) . ?
C33 N3 1.324(15) . ?
C34 C35 1.395(17) . ?
C34 C39 1.429(16) . ?
C34 Ir1 2.002(12) . ?
C35 C36 1.370(17) . ?
C36 C37 1.394(18) . ?
C37 C38 1.375(18) . ?
C38 C39 1.408(15) . ?
C39 C40 1.449(16) . ?
C40 N4 1.353(14) . ?
C40 C41 1.372(16) . ?
C41 C42 1.383(17) . ?
C42 C43 1.360(16) . ?
C43 C44 1.375(16) . ?
C44 N4 1.333(14) . ?
Ir1 N4 2.041(10) . ?
Ir1 N3 2.053(11) . ?
Ir1 N2 2.121(10) . ?
Ir1 N1 2.146(9) . ?
C45A C46A 1.39 . ?
C45A C50A 1.39 . ?
C45A Cl1A 1.677(11) . ?
C46A C47A 1.39 . ?
C47A C48A 1.39 . ?
C48A C49A 1.39 . ?
C49A C50A 1.39 . ?
C45B C46B 1.39 . ?
C45B C50B 1.39 . ?
C45B Cl1B 1.680(12) . ?
C46B C47B 1.39 . ?
C47B C48B 1.39 . ?
C48B C49B 1.39 . ?
C49B C50B 1.39 . ?
F1 P1 1.577(9) . ?
F2 P1 1.602(9) . ?
F3 P1 1.604(9) . ?
F4 P1 1.568(9) . ?
F5 P1 1.541(9) . ?
F6 P1 1.574(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.4(17) . . . . ?
N1 C1 C2 C11 178.6(11) . . . . ?
C1 C2 C3 C4 1.2(17) . . . . ?
C11 C2 C3 C4 -177.7(11) . . . . ?
C2 C3 C4 C5 -1.6(18) . . . . ?
C3 C4 C5 N1 1.2(17) . . . . ?
C3 C4 C5 C6 179.3(11) . . . . ?
N1 C5 C6 C7 -179.6(12) . . . . ?
C4 C5 C6 C7 2.2(19) . . . . ?
N1 C5 C6 N2 -1.7(15) . . . . ?
C4 C5 C6 N2 -179.8(10) . . . . ?
N2 C6 C7 C8 -3(2) . . . . ?
C5 C6 C7 C8 174.8(12) . . . . ?
C6 C7 C8 C9 4(2) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C7 C8 C9 C17 -175.0(14) . . . . ?
C8 C9 C10 N2 0(2) . . . . ?
C17 C9 C10 N2 172.6(13) . . . . ?
C3 C2 C11 C16 36.7(17) . . . . ?
C1 C2 C11 C16 -142.2(12) . . . . ?
C3 C2 C11 C12 -143.9(12) . . . . ?
C1 C2 C11 C12 37.2(16) . . . . ?
C16 C11 C12 C13 -1.0(19) . . . . ?
C2 C11 C12 C13 179.6(12) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C14 C15 C16 C11 1(2) . . . . ?
C12 C11 C16 C15 0.0(19) . . . . ?
C2 C11 C16 C15 179.4(12) . . . . ?
C10 C9 C17 C18 -140.7(18) . . . . ?
C8 C9 C17 C18 32(3) . . . . ?
C10 C9 C17 C22 39(2) . . . . ?
C8 C9 C17 C22 -148.7(17) . . . . ?
C22 C17 C18 C19 -2(3) . . . . ?
C9 C17 C18 C19 178.2(17) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C18 C19 C20 C21 0(4) . . . . ?
C19 C20 C21 C22 1(4) . . . . ?
C20 C21 C22 C17 -2(4) . . . . ?
C18 C17 C22 C21 3(3) . . . . ?
C9 C17 C22 C21 -176.9(19) . . . . ?
C28 C23 C24 C25 1.9(18) . . . . ?
Ir1 C23 C24 C25 -175.6(10) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C26 C27 C28 C23 -2(2) . . . . ?
C26 C27 C28 C29 -177.0(15) . . . . ?
C24 C23 C28 C27 -0.6(18) . . . . ?
Ir1 C23 C28 C27 177.2(11) . . . . ?
C24 C23 C28 C29 175.3(10) . . . . ?
Ir1 C23 C28 C29 -6.9(13) . . . . ?
C27 C28 C29 N3 179.7(14) . . . . ?
C23 C28 C29 N3 4.2(16) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C23 C28 C29 C30 -179.5(11) . . . . ?
N3 C29 C30 C31 -7.9(19) . . . . ?
C28 C29 C30 C31 176.0(13) . . . . ?
C29 C30 C31 C32 2(2) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 N3 2(2) . . . . ?
C39 C34 C35 C36 1(2) . . . . ?
Ir1 C34 C35 C36 175.8(12) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C35 C36 C37 C38 0(3) . . . . ?
C36 C37 C38 C39 2(3) . . . . ?
C37 C38 C39 C34 -2(2) . . . . ?
C37 C38 C39 C40 178.0(14) . . . . ?
C35 C34 C39 C38 0.8(19) . . . . ?
Ir1 C34 C39 C38 -174.9(11) . . . . ?
C35 C34 C39 C40 -179.5(12) . . . . ?
Ir1 C34 C39 C40 4.8(15) . . . . ?
C38 C39 C40 N4 179.9(13) . . . . ?
C34 C39 C40 N4 0.2(17) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C34 C39 C40 C41 -179.8(13) . . . . ?
N4 C40 C41 C42 0(2) . . . . ?
C39 C40 C41 C42 -179.5(13) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C42 C43 C44 N4 2(2) . . . . ?
C24 C23 Ir1 C34 -81.1(11) . . . . ?
C28 C23 Ir1 C34 101.3(9) . . . . ?
C24 C23 Ir1 N4 -1.0(11) . . . . ?
C28 C23 Ir1 N4 -178.5(8) . . . . ?
C24 C23 Ir1 N3 -176.9(11) . . . . ?
C28 C23 Ir1 N3 5.6(8) . . . . ?
C24 C23 Ir1 N2 118(3) . . . . ?
C28 C23 Ir1 N2 -59(3) . . . . ?
C24 C23 Ir1 N1 94.1(10) . . . . ?
C28 C23 Ir1 N1 -83.5(9) . . . . ?
C35 C34 Ir1 C23 -86.0(13) . . . . ?
C39 C34 Ir1 C23 89.0(10) . . . . ?
C35 C34 Ir1 N4 179.3(13) . . . . ?
C39 C34 Ir1 N4 -5.8(9) . . . . ?
C35 C34 Ir1 N3 -5.5(13) . . . . ?
C39 C34 Ir1 N3 169.5(9) . . . . ?
C35 C34 Ir1 N2 91.1(13) . . . . ?
C39 C34 Ir1 N2 -94.0(9) . . . . ?
C35 C34 Ir1 N1 145(3) . . . . ?
C39 C34 Ir1 N1 -40(4) . . . . ?
C2 C1 N1 C5 0.0(17) . . . . ?
C2 C1 N1 Ir1 -173.1(8) . . . . ?
C4 C5 N1 C1 -0.4(17) . . . . ?
C6 C5 N1 C1 -178.6(10) . . . . ?
C4 C5 N1 Ir1 173.2(8) . . . . ?
C6 C5 N1 Ir1 -5.0(13) . . . . ?
C23 Ir1 N1 C1 -3.5(10) . . . . ?
C34 Ir1 N1 C1 125(4) . . . . ?
N4 Ir1 N1 C1 91.4(9) . . . . ?
N3 Ir1 N1 C1 -84.1(10) . . . . ?
N2 Ir1 N1 C1 -179.8(10) . . . . ?
C23 Ir1 N1 C5 -177.0(9) . . . . ?
C34 Ir1 N1 C5 -48(4) . . . . ?
N4 Ir1 N1 C5 -82.0(8) . . . . ?
N3 Ir1 N1 C5 102.4(9) . . . . ?
N2 Ir1 N1 C5 6.7(8) . . . . ?
C9 C10 N2 C6 0.8(19) . . . . ?
C9 C10 N2 Ir1 175.3(10) . . . . ?
C7 C6 N2 C10 0.8(17) . . . . ?
C5 C6 N2 C10 -177.2(10) . . . . ?
C7 C6 N2 Ir1 -174.3(10) . . . . ?
C5 C6 N2 Ir1 7.6(12) . . . . ?
C23 Ir1 N2 C10 153(3) . . . . ?
C34 Ir1 N2 C10 -7.5(11) . . . . ?
N4 Ir1 N2 C10 -87.6(11) . . . . ?
N3 Ir1 N2 C10 89.1(10) . . . . ?
N1 Ir1 N2 C10 177.6(11) . . . . ?
C23 Ir1 N2 C6 -33(3) . . . . ?
C34 Ir1 N2 C6 167.0(8) . . . . ?
N4 Ir1 N2 C6 86.9(8) . . . . ?
N3 Ir1 N2 C6 -96.4(8) . . . . ?
N1 Ir1 N2 C6 -7.8(8) . . . . ?
C32 C33 N3 C29 -7.7(19) . . . . ?
C32 C33 N3 Ir1 179.6(9) . . . . ?
C30 C29 N3 C33 10.8(18) . . . . ?
C28 C29 N3 C33 -173.0(11) . . . . ?
C30 C29 N3 Ir1 -175.8(9) . . . . ?
C28 C29 N3 Ir1 0.4(14) . . . . ?
C23 Ir1 N3 C33 169.8(10) . . . . ?
C34 Ir1 N3 C33 81.9(10) . . . . ?
N4 Ir1 N3 C33 130(3) . . . . ?
N2 Ir1 N3 C33 -18.3(10) . . . . ?
N1 Ir1 N3 C33 -95.1(10) . . . . ?
C23 Ir1 N3 C29 -3.3(8) . . . . ?
C34 Ir1 N3 C29 -91.2(9) . . . . ?
N4 Ir1 N3 C29 -43(4) . . . . ?
N2 Ir1 N3 C29 168.6(8) . . . . ?
N1 Ir1 N3 C29 91.8(9) . . . . ?
C43 C44 N4 C40 -2.0(19) . . . . ?
C43 C44 N4 Ir1 -175.4(10) . . . . ?
C41 C40 N4 C44 0.9(19) . . . . ?
C39 C40 N4 C44 -179.1(11) . . . . ?
C41 C40 N4 Ir1 174.9(10) . . . . ?
C39 C40 N4 Ir1 -5.2(14) . . . . ?
C23 Ir1 N4 C44 91.7(10) . . . . ?
C34 Ir1 N4 C44 179.7(10) . . . . ?
N3 Ir1 N4 C44 131(3) . . . . ?
N2 Ir1 N4 C44 -80.5(10) . . . . ?
N1 Ir1 N4 C44 -3.7(10) . . . . ?
C23 Ir1 N4 C40 -81.8(9) . . . . ?
C34 Ir1 N4 C40 6.2(9) . . . . ?
N3 Ir1 N4 C40 -42(4) . . . . ?
N2 Ir1 N4 C40 105.9(9) . . . . ?
N1 Ir1 N4 C40 -177.3(9) . . . . ?
C50A C45A C46A C47A 0 . . . . ?
Cl1A C45A C46A C47A -179(5) . . . . ?
C45A C46A C47A C48A 0 . . . . ?
C46A C47A C48A C49A 0 . . . . ?
C47A C48A C49A C50A 0 . . . . ?
C48A C49A C50A C45A 0 . . . . ?
C46A C45A C50A C49A 0 . . . . ?
Cl1A C45A C50A C49A 179(5) . . . . ?
C50B C45B C46B C47B 0 . . . . ?
Cl1B C45B C46B C47B 178(3) . . . . ?
C45B C46B C47B C48B 0 . . . . ?
C46B C47B C48B C49B 0 . . . . ?
C47B C48B C49B C50B 0 . . . . ?
C48B C49B C50B C45B 0 . . . . ?
C46B C45B C50B C49B 0 . . . . ?
Cl1B C45B C50B C49B -178(3) . . . . ?
