#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315796.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_4315796
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            'C58.5 H54.5 Cl3 F6 Ir N4 P'
_chemical_formula_weight         1257.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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             2009-05-14T11:31:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.47(4)
_cell_angle_beta                 108.32(4)
_cell_angle_gamma                95.42(4)
_cell_formula_units_Z            2
_cell_length_a                   12.355(5)
_cell_length_b                   15.554(6)
_cell_length_c                   15.806(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2785(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.981
_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     0.1069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10271
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.5058
_exptl_absorpt_correction_T_min  0.3013
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            Prange
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1261
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.26
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         10271
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.132
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                6919
_reflns_number_total             10271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100521t_si_002.cif
_cod_data_source_block           s10237pr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_formula_sum        'C58.50 H54.50 Cl3 F6 Ir N4 P'
_cod_database_code               4315796
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.3226(4) 0.3386(2) 0.2246(2) 0.0598(9) Uani 1 1 d . . .
F1 F 0.4073(13) 0.4289(10) 0.2622(10) 0.160(2) Uani 1 1 d . . .
F2 F 0.2303(13) 0.3853(10) 0.2565(10) 0.160(2) Uani 1 1 d . . .
F6 F 0.2352(13) 0.2520(10) 0.1885(10) 0.160(2) Uani 1 1 d . . .
F4 F 0.2698(13) 0.3632(10) 0.1318(10) 0.160(2) Uani 1 1 d . . .
F5 F 0.3766(13) 0.3164(9) 0.3215(10) 0.160(2) Uani 1 1 d . . .
F3 F 0.4141(13) 0.2967(10) 0.1919(10) 0.160(2) Uani 1 1 d . . .
C55 C 0.4932(16) 0.5786(17) 0.0508(16) 0.109(5) Uani 1 1 d D . .
Cl1 Cl 0.4766(12) 0.6780(9) 0.1105(9) 0.128(6) Uani 0.523(19) 1 d P A 1
C56 C 0.4988(15) 0.5669(16) -0.0390(15) 0.109(5) Uani 1 1 d . . .
H56 H 0.4956 0.6177 -0.064 0.131 Uiso 1 1 calc RD . .
C60 C 0.4919(15) 0.5074(16) 0.0907(17) 0.109(5) Uani 1 1 d . . .
H60 H 0.4849 0.5117 0.1496 0.131 Uiso 1 1 calc RD . .
C1 C 0.2019(9) 0.8675(7) 0.1031(7) 0.035(2) Uani 1 1 d . . .
H1 H 0.2734 0.9034 0.1423 0.042 Uiso 1 1 calc R . .
C2 C 0.1721(9) 0.8596(7) 0.0097(7) 0.040(3) Uani 1 1 d . . .
C3 C 0.0674(11) 0.8070(8) -0.0449(9) 0.051(3) Uani 1 1 d . . .
H3 H 0.0426 0.8 -0.1095 0.061 Uiso 1 1 calc R . .
C4 C -0.0006(11) 0.7654(8) -0.0076(8) 0.051(3) Uani 1 1 d . . .
H4 H -0.0714 0.7281 -0.0463 0.062 Uiso 1 1 calc R . .
C5 C 0.0325(9) 0.7768(7) 0.0858(6) 0.034(2) Uani 1 1 d . . .
C6 C -0.0396(10) 0.7373(7) 0.1328(8) 0.042(3) Uani 1 1 d . . .
C7 C -0.1392(10) 0.6797(7) 0.0860(8) 0.044(3) Uani 1 1 d . . .
H7 H -0.1661 0.6626 0.0207 0.053 Uiso 1 1 calc R . .
C8 C -0.2024(10) 0.6455(8) 0.1357(8) 0.045(3) Uani 1 1 d . . .
H8 H -0.2721 0.604 0.1043 0.054 Uiso 1 1 calc R . .
C9 C -0.1618(9) 0.6729(7) 0.2312(8) 0.041(3) Uani 1 1 d . . .
C10 C -0.0608(9) 0.7316(7) 0.2716(7) 0.039(2) Uani 1 1 d . . .
H10 H -0.0323 0.7511 0.3367 0.047 Uiso 1 1 calc R . .
C11 C 0.2466(9) 0.9079(8) -0.0295(7) 0.042(3) Uani 1 1 d . . .
C12 C 0.2544(10) 1.0028(8) -0.0139(8) 0.045(3) Uani 1 1 d . . .
C13 C 0.3212(11) 1.0496(8) -0.0532(9) 0.052(3) Uani 1 1 d . . .
C14 C 0.3768(10) 1.0025(9) -0.1076(8) 0.049(3) Uani 1 1 d . . .
C15 C 0.3668(9) 0.9096(8) -0.1233(8) 0.042(3) Uani 1 1 d . . .
C16 C 0.3041(10) 0.8646(7) -0.0809(7) 0.041(3) Uani 1 1 d . . .
C17 C -0.2261(9) 0.6409(7) 0.2877(7) 0.042(3) Uani 1 1 d . . .
C18 C -0.2400(10) 0.5499(8) 0.2864(8) 0.051(3) Uani 1 1 d . . .
C19 C -0.2938(10) 0.5183(8) 0.3423(9) 0.051(3) Uani 1 1 d . . .
C20 C -0.3275(11) 0.5786(9) 0.4021(9) 0.059(4) Uani 1 1 d . . .
C21 C -0.3176(11) 0.6691(9) 0.4024(8) 0.056(3) Uani 1 1 d . . .
C22 C -0.2656(11) 0.7016(8) 0.3433(9) 0.055(3) Uani 1 1 d . . .
C23 C 0.1860(13) 1.0502(8) 0.0388(9) 0.061(4) Uani 1 1 d . . .
H23A H 0.1333 1.0063 0.0501 0.092 Uiso 1 1 calc R . .
H23B H 0.1412 1.0876 0.003 0.092 Uiso 1 1 calc R . .
H23C H 0.239 1.0875 0.0975 0.092 Uiso 1 1 calc R . .
C24 C 0.3306(14) 1.1475(9) -0.0367(11) 0.072(4) Uani 1 1 d . . .
H24A H 0.412 1.1747 -0.018 0.107 Uiso 1 1 calc R . .
H24B H 0.2997 1.1697 0.012 0.107 Uiso 1 1 calc R . .
H24C H 0.2862 1.163 -0.0933 0.107 Uiso 1 1 calc R . .
C25 C 0.4514(13) 1.0529(9) -0.1493(10) 0.066(4) Uani 1 1 d . . .
H25A H 0.5292 1.0744 -0.104 0.099 Uiso 1 1 calc R . .
H25B H 0.4163 1.1035 -0.1668 0.099 Uiso 1 1 calc R . .
H25C H 0.4563 1.0128 -0.2038 0.099 Uiso 1 1 calc R . .
C26 C 0.4275(14) 0.8605(10) -0.1832(10) 0.071(4) Uani 1 1 d . . .
H26A H 0.3808 0.852 -0.248 0.106 Uiso 1 1 calc R . .
H26B H 0.4372 0.8024 -0.1695 0.106 Uiso 1 1 calc R . .
H26C H 0.5035 0.8954 -0.1707 0.106 Uiso 1 1 calc R . .
C27 C 0.2963(15) 0.7635(9) -0.0970(12) 0.076(5) Uani 1 1 d . . .
H27A H 0.3685 0.7495 -0.0586 0.114 Uiso 1 1 calc R . .
H27B H 0.2838 0.7375 -0.1618 0.114 Uiso 1 1 calc R . .
H27C H 0.2315 0.7387 -0.081 0.114 Uiso 1 1 calc R . .
C28 C -0.1921(12) 0.4843(9) 0.2282(11) 0.066(4) Uani 1 1 d . . .
H28A H -0.1434 0.4509 0.267 0.099 Uiso 1 1 calc R . .
H28B H -0.1458 0.5169 0.2008 0.099 Uiso 1 1 calc R . .
H28C H -0.2563 0.4428 0.1794 0.099 Uiso 1 1 calc R . .
C29 C -0.3074(13) 0.4196(10) 0.3400(11) 0.073(4) Uani 1 1 d . . .
H29A H -0.232 0.4047 0.3709 0.109 Uiso 1 1 calc R . .
H29B H -0.3378 0.3849 0.276 0.109 Uiso 1 1 calc R . .
H29C H -0.3612 0.4056 0.3714 0.109 Uiso 1 1 calc R . .
C30 C -0.3822(13) 0.5481(10) 0.4686(10) 0.073(4) Uani 1 1 d . . .
H30A H -0.4381 0.4931 0.4364 0.11 Uiso 1 1 calc R . .
H30B H -0.4218 0.5945 0.491 0.11 Uiso 1 1 calc R . .
H30C H -0.3216 0.5371 0.5207 0.11 Uiso 1 1 calc R . .
C31 C -0.3502(17) 0.7354(12) 0.4681(12) 0.096(6) Uani 1 1 d . . .
H31A H -0.3108 0.7951 0.4739 0.145 Uiso 1 1 calc R . .
H31B H -0.3271 0.7212 0.5283 0.145 Uiso 1 1 calc R . .
H31C H -0.4341 0.7335 0.4454 0.145 Uiso 1 1 calc R . .
C32 C -0.2603(15) 0.7958(9) 0.3401(11) 0.077(4) Uani 1 1 d . . .
H32A H -0.1921 0.8315 0.39 0.116 Uiso 1 1 calc R . .
H32B H -0.3303 0.8165 0.3471 0.116 Uiso 1 1 calc R . .
H32C H -0.2552 0.8022 0.281 0.116 Uiso 1 1 calc R . .
C33 C 0.4249(11) 0.9208(11) 0.3619(9) 0.062(4) Uani 1 1 d . . .
H33 H 0.4368 0.8615 0.3627 0.074 Uiso 1 1 calc R . .
C34 C 0.5211(12) 0.9892(14) 0.3914(9) 0.079(5) Uani 1 1 d . . .
H34 H 0.5973 0.977 0.4151 0.095 Uiso 1 1 calc R . .
C35 C 0.5029(15) 1.0751(13) 0.3853(9) 0.078(5) Uani 1 1 d . . .
H35 H 0.5678 1.121 0.4031 0.093 Uiso 1 1 calc R . .
C36 C 0.3974(15) 1.0945(10) 0.3552(9) 0.074(5) Uani 1 1 d . . .
H36 H 0.3876 1.1538 0.3521 0.089 Uiso 1 1 calc R . .
C37 C 0.3003(11) 1.0278(8) 0.3281(7) 0.051(3) Uani 1 1 d . . .
C38 C 0.1831(11) 1.0443(8) 0.2978(8) 0.052(3) Uani 1 1 d . . .
C39 C 0.1499(15) 1.1255(8) 0.2964(9) 0.063(4) Uani 1 1 d . . .
H39 H 0.2053 1.1785 0.317 0.076 Uiso 1 1 calc R . .
C40 C 0.0273(17) 1.1276(10) 0.2626(10) 0.076(5) Uani 1 1 d . . .
H40 H 0.0018 1.183 0.2594 0.091 Uiso 1 1 calc R . .
C41 C -0.0513(14) 1.0527(10) 0.2354(8) 0.062(4) Uani 1 1 d . . .
H41 H -0.1317 1.0548 0.2127 0.075 Uiso 1 1 calc R . .
C42 C -0.0130(11) 0.9725(9) 0.2410(7) 0.055(3) Uani 1 1 d . . .
H42 H -0.0679 0.9192 0.221 0.066 Uiso 1 1 calc R . .
N3 N 0.1022(8) 0.9684(6) 0.2747(7) 0.047(2) Uani 1 1 d . . .
C44 C 0.1366(11) 0.9315(9) 0.4706(8) 0.054(3) Uani 1 1 d . . .
H44 H 0.1104 0.9796 0.4457 0.065 Uiso 1 1 calc R . .
C45 C 0.1355(11) 0.9307(11) 0.5573(9) 0.066(4) Uani 1 1 d . . .
H45 H 0.1116 0.9774 0.5922 0.08 Uiso 1 1 calc R . .
C46 C 0.1724(13) 0.8561(12) 0.5925(10) 0.078(5) Uani 1 1 d . . .
H46 H 0.1691 0.8516 0.6508 0.094 Uiso 1 1 calc R . .
C47 C 0.2116(11) 0.7919(10) 0.5440(9) 0.056(3) Uani 1 1 d . . .
H47 H 0.2399 0.7446 0.5693 0.067 Uiso 1 1 calc R . .
C48 C 0.2097(10) 0.7968(8) 0.4559(8) 0.046(3) Uani 1 1 d . . .
C49 C 0.2510(11) 0.7309(9) 0.3984(9) 0.055(3) Uani 1 1 d . . .
C50 C 0.2990(12) 0.6593(9) 0.4225(10) 0.065(4) Uani 1 1 d . . .
H50 H 0.3073 0.6487 0.4812 0.078 Uiso 1 1 calc R . .
C51 C 0.3353(16) 0.6023(11) 0.3608(12) 0.090(6) Uani 1 1 d . . .
H51 H 0.3689 0.5528 0.377 0.108 Uiso 1 1 calc R . .
C52 C 0.3219(17) 0.6186(12) 0.2779(11) 0.091(6) Uani 1 1 d . . .
H52 H 0.3436 0.5796 0.2339 0.11 Uiso 1 1 calc R . .
C53 C 0.2757(12) 0.6935(9) 0.2575(8) 0.059(4) Uani 1 1 d . . .
H53 H 0.27 0.7067 0.2002 0.071 Uiso 1 1 calc R . .
N4 N 0.2399(8) 0.7463(7) 0.3148(7) 0.049(2) Uani 1 1 d . . .
Ir1 Ir 0.16350(4) 0.85335(3) 0.28616(3) 0.03326(16) Uani 1 1 d . . .
N1 N 0.1353(8) 0.8273(6) 0.1418(6) 0.038(2) Uani 1 1 d . . .
N2 N 0.0003(8) 0.7633(6) 0.2252(6) 0.039(2) Uani 1 1 d . . .
C43 C 0.3121(9) 0.9386(7) 0.3314(7) 0.037(2) Uani 1 1 d . . .
C54 C 0.1726(9) 0.8680(7) 0.4184(6) 0.036(2) Uani 1 1 d . . .
H55 H 0.49(3) 0.634(5) 0.084(10) 0.044 Uiso 0.477(19) 1 d PD A 2
Cl2 Cl 0.1837(9) 0.5751(7) 0.0100(7) 0.189(4) Uani 0.897(15) 1 d PD . .
Cl3 Cl -0.039(2) 0.5289(14) -0.0731(14) 0.189(4) Uani 0.448(7) 1 d PD . .
C61 C 0.070(2) 0.512(2) 0.026(2) 0.189(4) Uani 0.897(15) 1 d PD . .
Cl4 Cl 0.9219(17) 0.5904(12) 0.6105(13) 0.189(4) Uani 0.468(11) 1 d PD . .
Cl5 Cl 0.9834(17) 0.4419(13) 0.5359(13) 0.189(4) Uani 0.468(11) 1 d PD . .
C62 C 0.978(6) 0.554(2) 0.523(3) 0.189(4) Uani 0.468(11) 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 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'
Cl Cl 0.148 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.017 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.444 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 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
F3 P1 F6 93.8(8) . . ?
F3 P1 F4 91.1(9) . . ?
F6 P1 F4 89.6(8) . . ?
F3 P1 F1 88.7(8) . . ?
F6 P1 F1 177.4(9) . . ?
F4 P1 F1 90.0(8) . . ?
F3 P1 F2 177.4(8) . . ?
F6 P1 F2 88.1(8) . . ?
F4 P1 F2 87.2(8) . . ?
F1 P1 F2 89.4(8) . . ?
F3 P1 F5 90.2(8) . . ?
F6 P1 F5 91.6(8) . . ?
F4 P1 F5 178.2(8) . . ?
F1 P1 F5 88.8(8) . . ?
F2 P1 F5 91.5(8) . . ?
C56 C55 C60 121(2) . . ?
C56 C55 Cl1 122.1(19) . . ?
C60 C55 Cl1 117.1(19) . . ?
C60 C56 C55 126(2) 2_665 . ?
C56 C60 C55 113(2) 2_665 . ?
N1 C1 C2 123.8(10) . . ?
C3 C2 C1 116.3(10) . . ?
C3 C2 C11 121.9(10) . . ?
C1 C2 C11 121.8(10) . . ?
C4 C3 C2 121.0(11) . . ?
C3 C4 C5 120.2(11) . . ?
N1 C5 C4 120.6(10) . . ?
N1 C5 C6 115.6(8) . . ?
C4 C5 C6 123.7(10) . . ?
N2 C6 C7 122.0(10) . . ?
N2 C6 C5 115.8(9) . . ?
C7 C6 C5 122.2(10) . . ?
C6 C7 C8 118.7(11) . . ?
C9 C8 C7 119.4(10) . . ?
C10 C9 C8 117.2(10) . . ?
C10 C9 C17 120.8(10) . . ?
C8 C9 C17 122.1(10) . . ?
N2 C10 C9 123.8(10) . . ?
C16 C11 C12 120.0(10) . . ?
C16 C11 C2 122.0(10) . . ?
C12 C11 C2 118.0(9) . . ?
C13 C12 C11 118.9(10) . . ?
C13 C12 C23 120.9(10) . . ?
C11 C12 C23 120.1(10) . . ?
C14 C13 C12 119.4(11) . . ?
C14 C13 C24 121.3(11) . . ?
C12 C13 C24 119.3(12) . . ?
C15 C14 C13 120.9(10) . . ?
C15 C14 C25 119.2(11) . . ?
C13 C14 C25 119.8(11) . . ?
C16 C15 C14 118.9(10) . . ?
C16 C15 C26 121.5(11) . . ?
C14 C15 C26 119.6(10) . . ?
C11 C16 C15 121.7(11) . . ?
C11 C16 C27 119.9(10) . . ?
C15 C16 C27 118.3(10) . . ?
C22 C17 C18 121.7(10) . . ?
C22 C17 C9 119.7(10) . . ?
C18 C17 C9 118.5(11) . . ?
C19 C18 C17 120.2(12) . . ?
C19 C18 C28 118.4(11) . . ?
C17 C18 C28 121.4(11) . . ?
C20 C19 C18 118.9(11) . . ?
C20 C19 C29 121.9(11) . . ?
C18 C19 C29 119.2(12) . . ?
C19 C20 C21 121.7(11) . . ?
C19 C20 C30 121.1(12) . . ?
C21 C20 C30 117.1(13) . . ?
C20 C21 C22 119.7(12) . . ?
C20 C21 C31 122.4(12) . . ?
C22 C21 C31 117.7(13) . . ?
C17 C22 C21 117.7(11) . . ?
C17 C22 C32 122.4(11) . . ?
C21 C22 C32 119.8(12) . . ?
C34 C33 C43 121.2(15) . . ?
C35 C34 C33 118.9(15) . . ?
C36 C35 C34 121.8(14) . . ?
C35 C36 C37 120.2(16) . . ?
C36 C37 C43 121.3(14) . . ?
C36 C37 C38 123.4(14) . . ?
C43 C37 C38 115.3(10) . . ?
C39 C38 N3 120.9(13) . . ?
C39 C38 C37 126.1(12) . . ?
N3 C38 C37 112.9(10) . . ?
C38 C39 C40 117.5(13) . . ?
C41 C40 C39 121.3(12) . . ?
C40 C41 C42 118.8(14) . . ?
N3 C42 C41 121.4(12) . . ?
C42 N3 C38 119.9(10) . . ?
C42 N3 Ir1 123.2(8) . . ?
C38 N3 Ir1 116.8(8) . . ?
C54 C44 C45 124.2(12) . . ?
C44 C45 C46 116.9(12) . . ?
C47 C46 C45 121.1(12) . . ?
C46 C47 C48 118.8(12) . . ?
C47 C48 C54 121.7(11) . . ?
C47 C48 C49 122.9(12) . . ?
C54 C48 C49 115.3(10) . . ?
N4 C49 C50 119.8(13) . . ?
N4 C49 C48 114.0(11) . . ?
C50 C49 C48 126.2(12) . . ?
C49 C50 C51 120.0(13) . . ?
C52 C51 C50 118.8(14) . . ?
C51 C52 C53 119.1(14) . . ?
N4 C53 C52 122.1(12) . . ?
C53 N4 C49 120.2(11) . . ?
C53 N4 Ir1 123.9(8) . . ?
C49 N4 Ir1 115.9(8) . . ?
C43 Ir1 C54 88.1(4) . . ?
C43 Ir1 N3 80.0(4) . . ?
C54 Ir1 N3 94.1(4) . . ?
C43 Ir1 N4 94.7(4) . . ?
C54 Ir1 N4 80.2(4) . . ?
N3 Ir1 N4 172.4(4) . . ?
C43 Ir1 N1 98.6(4) . . ?
C54 Ir1 N1 173.3(4) . . ?
N3 Ir1 N1 87.1(4) . . ?
N4 Ir1 N1 99.2(4) . . ?
C43 Ir1 N2 174.9(4) . . ?
C54 Ir1 N2 96.8(4) . . ?
N3 Ir1 N2 98.1(4) . . ?
N4 Ir1 N2 87.7(4) . . ?
N1 Ir1 N2 76.5(3) . . ?
C1 N1 C5 118.1(9) . . ?
C1 N1 Ir1 125.2(7) . . ?
C5 N1 Ir1 115.9(6) . . ?
C10 N2 C6 118.9(9) . . ?
C10 N2 Ir1 125.2(7) . . ?
C6 N2 Ir1 115.8(7) . . ?
C33 C43 C37 116.6(11) . . ?
C33 C43 Ir1 128.4(9) . . ?
C37 C43 Ir1 114.9(8) . . ?
C44 C54 C48 117.1(9) . . ?
C44 C54 Ir1 128.6(8) . . ?
C48 C54 Ir1 113.9(8) . . ?
C61 Cl3 C61 63(2) 2_565 . ?
Cl3 C61 C61 77(2) 2_565 2_565 ?
Cl3 C61 Cl2 148(3) 2_565 . ?
C61 C61 Cl2 135(3) 2_565 . ?
Cl3 C61 Cl3 117(2) 2_565 . ?
C61 C61 Cl3 40.7(14) 2_565 . ?
Cl2 C61 Cl3 94.7(16) . . ?
C62 Cl5 C62 75(3) 2_766 . ?
C62 Cl5 Cl5 47(2) 2_766 2_766 ?
C62 Cl5 Cl5 28.6(10) . 2_766 ?
Cl5 C62 Cl4 158(3) 2_766 . ?
Cl5 C62 Cl5 105(3) 2_766 . ?
Cl4 C62 Cl5 97.3(13) . . ?
Cl5 C62 C62 67(2) 2_766 2_766 ?
Cl4 C62 C62 135(2) . 2_766 ?
Cl5 C62 C62 37.4(14) . 2_766 ?
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
P1 F3 1.530(17) . ?
P1 F6 1.530(14) . ?
P1 F4 1.546(16) . ?
P1 F1 1.556(14) . ?
P1 F2 1.567(17) . ?
P1 F5 1.588(15) . ?
C55 C56 1.42(3) . ?
C55 C60 1.38(3) . ?
C55 Cl1 1.71(3) . ?
C56 C60 1.31(3) 2_665 ?
C60 C56 1.31(3) 2_665 ?
C1 N1 1.347(12) . ?
C1 C2 1.381(14) . ?
C2 C3 1.380(16) . ?
C2 C11 1.486(15) . ?
C3 C4 1.354(16) . ?
C4 C5 1.372(15) . ?
C5 N1 1.357(13) . ?
C5 C6 1.489(14) . ?
C6 N2 1.347(14) . ?
C6 C7 1.349(15) . ?
C7 C8 1.409(15) . ?
C8 C9 1.393(15) . ?
C9 C10 1.360(15) . ?
C9 C17 1.492(14) . ?
C10 N2 1.332(13) . ?
C11 C16 1.361(15) . ?
C11 C12 1.437(16) . ?
C12 C13 1.408(16) . ?
C12 C23 1.505(16) . ?
C13 C14 1.401(17) . ?
C13 C24 1.481(17) . ?
C14 C15 1.403(17) . ?
C14 C25 1.533(16) . ?
C15 C16 1.396(15) . ?
C15 C26 1.519(16) . ?
C16 C27 1.532(16) . ?
C17 C22 1.388(16) . ?
C17 C18 1.406(16) . ?
C18 C19 1.394(17) . ?
C18 C28 1.523(18) . ?
C19 C20 1.384(19) . ?
C19 C29 1.519(18) . ?
C20 C21 1.400(18) . ?
C20 C30 1.540(18) . ?
C21 C22 1.431(17) . ?
C21 C31 1.49(2) . ?
C22 C32 1.472(18) . ?
C33 C34 1.41(2) . ?
C33 C43 1.397(17) . ?
C34 C35 1.39(2) . ?
C35 C36 1.33(2) . ?
C36 C37 1.401(17) . ?
C37 C43 1.419(16) . ?
C37 C38 1.441(18) . ?
C38 C39 1.366(18) . ?
C38 N3 1.379(15) . ?
C39 C40 1.44(2) . ?
C40 C41 1.35(2) . ?
C41 C42 1.386(18) . ?
C42 N3 1.366(15) . ?
N3 Ir1 2.027(9) . ?
C44 C54 1.358(16) . ?
C44 C45 1.378(17) . ?
C45 C46 1.44(2) . ?
C46 C47 1.36(2) . ?
C47 C48 1.402(16) . ?
C48 C54 1.406(16) . ?
C48 C49 1.469(18) . ?
C49 N4 1.356(15) . ?
C49 C50 1.374(18) . ?
C50 C51 1.40(2) . ?
C51 C52 1.35(2) . ?
C52 C53 1.40(2) . ?
C53 N4 1.308(15) . ?
N4 Ir1 2.049(10) . ?
Ir1 C43 1.994(10) . ?
Ir1 C54 2.023(9) . ?
Ir1 N1 2.145(8) . ?
Ir1 N2 2.159(9) . ?
Cl2 C61 1.743(19) . ?
Cl3 C61 1.20(3) 2_565 ?
Cl3 C61 1.796(18) . ?
C61 Cl3 1.20(3) 2_565 ?
C61 C61 1.64(5) 2_565 ?
Cl4 C62 1.76(2) . ?
Cl5 C62 1.18(3) 2_766 ?
Cl5 C62 1.79(2) . ?
Cl5 Cl5 2.38(5) 2_766 ?
C62 Cl5 1.18(3) 2_766 ?
C62 C62 1.88(6) 2_766 ?
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
C60 C55 C56 C60 -3(4) . . . 2_665 ?
Cl1 C55 C56 C60 -178.0(16) . . . 2_665 ?
C56 C55 C60 C56 3(3) . . . 2_665 ?
Cl1 C55 C60 C56 177.8(14) . . . 2_665 ?
N1 C1 C2 C3 0.1(16) . . . . ?
N1 C1 C2 C11 177.8(10) . . . . ?
C1 C2 C3 C4 -0.7(17) . . . . ?
C11 C2 C3 C4 -178.3(11) . . . . ?
C2 C3 C4 C5 1.8(19) . . . . ?
C3 C4 C5 N1 -2.4(18) . . . . ?
C3 C4 C5 C6 176.8(11) . . . . ?
N1 C5 C6 N2 6.3(14) . . . . ?
C4 C5 C6 N2 -172.9(11) . . . . ?
N1 C5 C6 C7 -174.3(10) . . . . ?
C4 C5 C6 C7 6.4(18) . . . . ?
N2 C6 C7 C8 -0.5(18) . . . . ?
C5 C6 C7 C8 -179.8(10) . . . . ?
C6 C7 C8 C9 1.1(17) . . . . ?
C7 C8 C9 C10 -0.7(17) . . . . ?
C7 C8 C9 C17 178.5(11) . . . . ?
C8 C9 C10 N2 -0.3(17) . . . . ?
C17 C9 C10 N2 -179.4(10) . . . . ?
C3 C2 C11 C16 -70.8(15) . . . . ?
C1 C2 C11 C16 111.6(13) . . . . ?
C3 C2 C11 C12 107.4(13) . . . . ?
C1 C2 C11 C12 -70.1(14) . . . . ?
C16 C11 C12 C13 0.6(17) . . . . ?
C2 C11 C12 C13 -177.7(10) . . . . ?
C16 C11 C12 C23 176.8(11) . . . . ?
C2 C11 C12 C23 -1.5(16) . . . . ?
C11 C12 C13 C14 1.0(18) . . . . ?
C23 C12 C13 C14 -175.2(12) . . . . ?
C11 C12 C13 C24 -179.4(12) . . . . ?
C23 C12 C13 C24 4.3(19) . . . . ?
C12 C13 C14 C15 -0.1(18) . . . . ?
C24 C13 C14 C15 -179.6(12) . . . . ?
C12 C13 C14 C25 -179.0(12) . . . . ?
C24 C13 C14 C25 1.5(19) . . . . ?
C13 C14 C15 C16 -2.4(17) . . . . ?
C25 C14 C15 C16 176.5(11) . . . . ?
C13 C14 C15 C26 179.5(12) . . . . ?
C25 C14 C15 C26 -1.6(17) . . . . ?
C12 C11 C16 C15 -3.2(17) . . . . ?
C2 C11 C16 C15 175.1(10) . . . . ?
C12 C11 C16 C27 179.6(12) . . . . ?
C2 C11 C16 C27 -2.1(17) . . . . ?
C14 C15 C16 C11 4.1(17) . . . . ?
C26 C15 C16 C11 -177.9(11) . . . . ?
C14 C15 C16 C27 -178.7(12) . . . . ?
C26 C15 C16 C27 -0.7(18) . . . . ?
C10 C9 C17 C22 60.3(16) . . . . ?
C8 C9 C17 C22 -118.8(13) . . . . ?
C10 C9 C17 C18 -116.5(12) . . . . ?
C8 C9 C17 C18 64.3(15) . . . . ?
C22 C17 C18 C19 -0.5(18) . . . . ?
C9 C17 C18 C19 176.3(11) . . . . ?
C22 C17 C18 C28 -177.5(12) . . . . ?
C9 C17 C18 C28 -0.7(17) . . . . ?
C17 C18 C19 C20 -3.3(18) . . . . ?
C28 C18 C19 C20 173.8(12) . . . . ?
C17 C18 C19 C29 -179.8(12) . . . . ?
C28 C18 C19 C29 -2.7(18) . . . . ?
C18 C19 C20 C21 5.3(19) . . . . ?
C29 C19 C20 C21 -178.3(12) . . . . ?
C18 C19 C20 C30 -177.2(12) . . . . ?
C29 C19 C20 C30 -1(2) . . . . ?
C19 C20 C21 C22 -3.5(19) . . . . ?
C30 C20 C21 C22 178.9(12) . . . . ?
C19 C20 C21 C31 -178.1(14) . . . . ?
C30 C20 C21 C31 4(2) . . . . ?
C18 C17 C22 C21 2.2(18) . . . . ?
C9 C17 C22 C21 -174.5(11) . . . . ?
C18 C17 C22 C32 -174.9(13) . . . . ?
C9 C17 C22 C32 8.3(19) . . . . ?
C20 C21 C22 C17 -0.3(19) . . . . ?
C31 C21 C22 C17 174.6(13) . . . . ?
C20 C21 C22 C32 176.9(13) . . . . ?
C31 C21 C22 C32 -8(2) . . . . ?
C43 C33 C34 C35 -3.5(19) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C35 C36 C37 C43 -0.4(18) . . . . ?
C35 C36 C37 C38 177.7(12) . . . . ?
C36 C37 C38 C39 -4.2(19) . . . . ?
C43 C37 C38 C39 174.1(11) . . . . ?
C36 C37 C38 N3 180.0(10) . . . . ?
C43 C37 C38 N3 -1.8(14) . . . . ?
N3 C38 C39 C40 -5.1(18) . . . . ?
C37 C38 C39 C40 179.4(12) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 N3 1.0(19) . . . . ?
C41 C42 N3 C38 -4.6(17) . . . . ?
C41 C42 N3 Ir1 179.2(9) . . . . ?
C39 C38 N3 C42 6.7(17) . . . . ?
C37 C38 N3 C42 -177.3(10) . . . . ?
C39 C38 N3 Ir1 -176.8(9) . . . . ?
C37 C38 N3 Ir1 -0.8(13) . . . . ?
C54 C44 C45 C46 -2(2) . . . . ?
C44 C45 C46 C47 3(2) . . . . ?
C45 C46 C47 C48 -4(2) . . . . ?
C46 C47 C48 C54 2.6(19) . . . . ?
C46 C47 C48 C49 179.6(13) . . . . ?
C47 C48 C49 N4 178.8(11) . . . . ?
C54 C48 C49 N4 -4.0(15) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C54 C48 C49 C50 175.1(12) . . . . ?
N4 C49 C50 C51 0(2) . . . . ?
C48 C49 C50 C51 -179.5(14) . . . . ?
C49 C50 C51 C52 0(3) . . . . ?
C50 C51 C52 C53 2(3) . . . . ?
C51 C52 C53 N4 -3(3) . . . . ?
C52 C53 N4 C49 2(2) . . . . ?
C52 C53 N4 Ir1 -176.6(12) . . . . ?
C50 C49 N4 C53 -0.6(19) . . . . ?
C48 C49 N4 C53 178.6(11) . . . . ?
C50 C49 N4 Ir1 178.5(10) . . . . ?
C48 C49 N4 Ir1 -2.3(13) . . . . ?
C42 N3 Ir1 C43 178.4(10) . . . . ?
C38 N3 Ir1 C43 2.1(8) . . . . ?
C42 N3 Ir1 C54 -94.2(9) . . . . ?
C38 N3 Ir1 C54 89.4(9) . . . . ?
C42 N3 Ir1 N4 -135(3) . . . . ?
C38 N3 Ir1 N4 48(3) . . . . ?
C42 N3 Ir1 N1 79.2(9) . . . . ?
C38 N3 Ir1 N1 -97.2(8) . . . . ?
C42 N3 Ir1 N2 3.3(10) . . . . ?
C38 N3 Ir1 N2 -173.1(8) . . . . ?
C53 N4 Ir1 C43 -88.4(11) . . . . ?
C49 N4 Ir1 C43 92.5(9) . . . . ?
C53 N4 Ir1 C54 -175.6(11) . . . . ?
C49 N4 Ir1 C54 5.3(9) . . . . ?
C53 N4 Ir1 N3 -134(3) . . . . ?
C49 N4 Ir1 N3 47(3) . . . . ?
C53 N4 Ir1 N1 11.1(11) . . . . ?
C49 N4 Ir1 N1 -167.9(8) . . . . ?
C53 N4 Ir1 N2 87.1(11) . . . . ?
C49 N4 Ir1 N2 -92.0(9) . . . . ?
C2 C1 N1 C5 -0.7(15) . . . . ?
C2 C1 N1 Ir1 -169.7(8) . . . . ?
C4 C5 N1 C1 1.8(15) . . . . ?
C6 C5 N1 C1 -177.5(9) . . . . ?
C4 C5 N1 Ir1 171.8(9) . . . . ?
C6 C5 N1 Ir1 -7.4(12) . . . . ?
C43 Ir1 N1 C1 -4.4(9) . . . . ?
C54 Ir1 N1 C1 175(3) . . . . ?
N3 Ir1 N1 C1 75.0(9) . . . . ?
N4 Ir1 N1 C1 -100.6(9) . . . . ?
N2 Ir1 N1 C1 174.1(9) . . . . ?
C43 Ir1 N1 C5 -173.6(8) . . . . ?
C54 Ir1 N1 C5 6(4) . . . . ?
N3 Ir1 N1 C5 -94.2(8) . . . . ?
N4 Ir1 N1 C5 90.2(8) . . . . ?
N2 Ir1 N1 C5 4.8(7) . . . . ?
C9 C10 N2 C6 0.8(17) . . . . ?
C9 C10 N2 Ir1 -178.1(8) . . . . ?
C7 C6 N2 C10 -0.4(17) . . . . ?
C5 C6 N2 C10 178.9(10) . . . . ?
C7 C6 N2 Ir1 178.6(9) . . . . ?
C5 C6 N2 Ir1 -2.1(12) . . . . ?
C43 Ir1 N2 C10 -165(4) . . . . ?
C54 Ir1 N2 C10 -2.2(10) . . . . ?
N3 Ir1 N2 C10 -97.3(9) . . . . ?
N4 Ir1 N2 C10 77.6(9) . . . . ?
N1 Ir1 N2 C10 177.6(10) . . . . ?
C43 Ir1 N2 C6 16(5) . . . . ?
C54 Ir1 N2 C6 178.8(8) . . . . ?
N3 Ir1 N2 C6 83.7(8) . . . . ?
N4 Ir1 N2 C6 -101.3(8) . . . . ?
N1 Ir1 N2 C6 -1.3(8) . . . . ?
C34 C33 C43 C37 2.7(16) . . . . ?
C34 C33 C43 Ir1 179.7(9) . . . . ?
C36 C37 C43 C33 -0.7(15) . . . . ?
C38 C37 C43 C33 -179.0(10) . . . . ?
C36 C37 C43 Ir1 -178.2(8) . . . . ?
C38 C37 C43 Ir1 3.5(12) . . . . ?
C54 Ir1 C43 C33 85.5(10) . . . . ?
N3 Ir1 C43 C33 179.9(10) . . . . ?
N4 Ir1 C43 C33 5.5(10) . . . . ?
N1 Ir1 C43 C33 -94.6(10) . . . . ?
N2 Ir1 C43 C33 -112(5) . . . . ?
C54 Ir1 C43 C37 -97.4(8) . . . . ?
N3 Ir1 C43 C37 -3.0(7) . . . . ?
N4 Ir1 C43 C37 -177.5(7) . . . . ?
N1 Ir1 C43 C37 82.5(8) . . . . ?
N2 Ir1 C43 C37 65(5) . . . . ?
C45 C44 C54 C48 0.7(19) . . . . ?
C45 C44 C54 Ir1 172.9(10) . . . . ?
C47 C48 C54 C44 -1.1(17) . . . . ?
C49 C48 C54 C44 -178.3(11) . . . . ?
C47 C48 C54 Ir1 -174.4(9) . . . . ?
C49 C48 C54 Ir1 8.3(13) . . . . ?
C43 Ir1 C54 C44 85.2(11) . . . . ?
N3 Ir1 C54 C44 5.4(11) . . . . ?
N4 Ir1 C54 C44 -179.7(12) . . . . ?
N1 Ir1 C54 C44 -95(4) . . . . ?
N2 Ir1 C54 C44 -93.3(11) . . . . ?
C43 Ir1 C54 C48 -102.4(8) . . . . ?
N3 Ir1 C54 C48 177.8(8) . . . . ?
N4 Ir1 C54 C48 -7.3(8) . . . . ?
N1 Ir1 C54 C48 78(4) . . . . ?
N2 Ir1 C54 C48 79.2(8) . . . . ?
C61 Cl3 C61 Cl3 0.000(2) 2_565 . . 2_565 ?
C61 Cl3 C61 Cl2 -177(4) 2_565 . . . ?
C62 Cl5 C62 Cl5 0.000(5) 2_766 . . 2_766 ?
C62 Cl5 C62 Cl4 -178(7) 2_766 . . . ?
Cl5 Cl5 C62 Cl4 -178(7) 2_766 . . . ?
Cl5 Cl5 C62 C62 0.00(4) 2_766 . . 2_766 ?
