#------------------------------------------------------------------------------
#$Date: 2017-08-09 05:23:06 +0300 (Wed, 09 Aug 2017) $
#$Revision: 199656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/39/7043935.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_7043935
loop_
_publ_author_name
'Maity, Ayan'
'Kölsch, Jonas'
'Na, Hanah'
'Teets, Thomas S.'
_publ_section_title
;
 Room temperature transmetallation from tris(pentafluorophenyl)borane to
 cyclometallated iridium(III)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02540H
_journal_year                    2017
_chemical_formula_sum            'C39 H38 Cl2 F10 Ir N3 P'
_chemical_formula_weight         1032.79
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-28 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                92.120(4)
_cell_angle_beta                 101.748(4)
_cell_angle_gamma                95.488(5)
_cell_formula_units_Z            2
_cell_length_a                   12.213(4)
_cell_length_b                   12.217(4)
_cell_length_c                   13.801(5)
_cell_measurement_reflns_used    9087
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.32
_cell_volume                     2003.4(12)
_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 0.990
_diffrn_measured_fraction_theta_max 0.977
_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  0.0163
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12070
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.677
_exptl_absorpt_coefficient_mu    3.585
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane and pentane'
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8646
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0355P)²+4.8448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8183
_reflns_number_total             8646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02540h2.cif
_cod_data_source_block           4b
_cod_original_cell_volume        2003.5(12)
_cod_database_code               7043935
_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   0.308
_shelx_estimated_absorpt_t_max   0.456
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
P1 P -0.21875(8) 0.08222(8) 0.26811(7) 0.0244(2) Uani 1 1 d . . . . .
Ir1 Ir -0.20887(2) -0.21495(2) 0.19438(2) 0.01815(5) Uani 1 1 d . . . . .
N1 N -0.0846(3) -0.2608(3) 0.3038(2) 0.0242(6) Uani 1 1 d . . . . .
N2 N -0.3245(3) -0.1756(3) 0.0750(2) 0.0229(6) Uani 1 1 d . . . . .
N3 N -0.3583(3) -0.2171(3) 0.3564(3) 0.0286(7) Uani 1 1 d . . . . .
F1 F -0.3819(4) -0.5975(3) -0.0081(3) 0.0798(12) Uani 1 1 d . . . . .
F2 F -0.0877(3) -0.6089(3) 0.2663(4) 0.0875(14) Uani 1 1 d . . . . .
F3 F 0.1781(2) -0.1764(3) 0.0524(2) 0.0591(9) Uani 1 1 d . . . . .
F4 F -0.1509(3) -0.0931(3) -0.1565(2) 0.0576(9) Uani 1 1 d . . . . .
F5 F -0.2683(3) 0.1868(2) 0.3073(3) 0.0714(12) Uani 1 1 d . . . . .
F6 F -0.1885(3) 0.0402(3) 0.3770(2) 0.0592(9) Uani 1 1 d . . . . .
F7 F -0.2475(2) 0.1175(3) 0.1578(2) 0.0507(8) Uani 1 1 d . . . . .
F8 F -0.3385(2) 0.0105(2) 0.2518(2) 0.0370(6) Uani 1 1 d . . . . .
F9 F -0.0977(2) 0.1485(2) 0.2831(2) 0.0387(6) Uani 1 1 d . . . . .
F10 F -0.16555(19) -0.02629(19) 0.22930(19) 0.0325(5) Uani 1 1 d . . . . .
C1S C -0.4016(17) -0.575(2) 0.3040(14) 0.169(5) Uani 0.559(9) 1 d D U P A 1
H1S1 H -0.3446 -0.5470 0.2667 0.203 Uiso 0.559(9) 1 calc R U P A 1
H1S2 H -0.3940 -0.6545 0.3104 0.203 Uiso 0.559(9) 1 calc R U P A 1
C1SA C -0.4520(12) -0.504(2) 0.4188(17) 0.137(5) Uani 0.441(9) 1 d D U P A 2
H1S3 H -0.4772 -0.5693 0.4515 0.164 Uiso 0.441(9) 1 calc R U P A 2
H1S4 H -0.4679 -0.4376 0.4551 0.164 Uiso 0.441(9) 1 calc R U P A 2
C2S C -0.1783(17) -0.4429(13) -0.1514(11) 0.202(6) Uani 1 1 d D U . . .
H2S1 H -0.2482 -0.4525 -0.1267 0.304 Uiso 1 1 calc R U . . .
H2S2 H -0.1957 -0.4524 -0.2239 0.304 Uiso 1 1 calc R U . . .
H2S3 H -0.1403 -0.3689 -0.1310 0.304 Uiso 1 1 calc R U . . .
C3S C -0.1082(10) -0.5212(12) -0.1124(9) 0.159(5) Uani 1 1 d D U . . .
H3S1 H -0.1531 -0.5886 -0.0988 0.190 Uiso 1 1 calc R U . . .
H3S2 H -0.0608 -0.5413 -0.1592 0.190 Uiso 1 1 calc R U . . .
C4S C -0.0424(8) -0.4719(11) -0.0256(7) 0.155(5) Uani 1 1 d D U . . .
H4S1 H -0.0929 -0.4563 0.0198 0.185 Uiso 1 1 calc R U . . .
H4S2 H -0.0075 -0.4000 -0.0413 0.185 Uiso 1 1 calc R U . . .
C11 C -0.2274(3) -0.3763(3) 0.1622(3) 0.0283(8) Uani 1 1 d . . . . .
C12 C -0.3064(4) -0.4318(4) 0.0838(4) 0.0411(11) Uani 1 1 d . . . . .
H12 H -0.3588 -0.3930 0.0414 0.049 Uiso 1 1 calc R U . . .
C13 C -0.3063(5) -0.5445(4) 0.0695(5) 0.0547(14) Uani 1 1 d . . . . .
C14 C -0.2344(6) -0.6059(4) 0.1287(6) 0.0689(19) Uani 1 1 d . . . . .
H14 H -0.2368 -0.6833 0.1169 0.083 Uiso 1 1 calc R U . . .
C15 C -0.1588(5) -0.5498(4) 0.2057(5) 0.0584(16) Uani 1 1 d . . . . .
C16 C -0.1522(4) -0.4362(3) 0.2259(3) 0.0351(10) Uani 1 1 d . . . . .
C21 C -0.0739(3) -0.3715(4) 0.3055(3) 0.0312(9) Uani 1 1 d . . . . .
C22 C 0.0053(4) -0.4093(5) 0.3811(4) 0.0487(13) Uani 1 1 d . . . . .
H22 H 0.0135 -0.4857 0.3836 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0719(4) -0.3357(5) 0.4525(4) 0.0508(13) Uani 1 1 d . . . . .
H23 H 0.1254 -0.3614 0.5043 0.061 Uiso 1 1 calc R U . . .
C24 C 0.0604(4) -0.2242(5) 0.4481(3) 0.0422(11) Uani 1 1 d . . . . .
H24 H 0.1062 -0.1726 0.4963 0.051 Uiso 1 1 calc R U . . .
C25 C -0.0189(3) -0.1892(4) 0.3726(3) 0.0305(9) Uani 1 1 d . . . . .
H25 H -0.0272 -0.1128 0.3693 0.037 Uiso 1 1 calc R U . . .
C31 C -0.1065(3) -0.1894(3) 0.0955(3) 0.0235(7) Uani 1 1 d . . . . .
C32 C 0.0099(3) -0.1960(3) 0.1098(3) 0.0290(8) Uani 1 1 d . . . . .
H32 H 0.0496 -0.2204 0.1703 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0650(4) -0.1680(4) 0.0381(4) 0.0397(10) Uani 1 1 d . . . . .
C34 C 0.0137(5) -0.1349(4) -0.0533(4) 0.0440(11) Uani 1 1 d . . . . .
H34 H 0.0547 -0.1177 -0.1033 0.053 Uiso 1 1 calc R U . . .
C35 C -0.1001(4) -0.1282(4) -0.0675(3) 0.0384(10) Uani 1 1 d . . . . .
C36 C -0.1626(3) -0.1542(3) 0.0032(3) 0.0255(8) Uani 1 1 d . . . . .
C41 C -0.4358(3) -0.1762(3) 0.0737(3) 0.0303(8) Uani 1 1 d . . . . .
H41 H -0.4623 -0.1953 0.1316 0.036 Uiso 1 1 calc R U . . .
C42 C -0.5119(4) -0.1503(4) -0.0080(4) 0.0370(10) Uani 1 1 d . . . . .
H42 H -0.5896 -0.1519 -0.0071 0.044 Uiso 1 1 calc R U . . .
C43 C -0.4721(4) -0.1220(4) -0.0914(4) 0.0435(12) Uani 1 1 d . . . . .
H43 H -0.5227 -0.1034 -0.1489 0.052 Uiso 1 1 calc R U . . .
C44 C -0.3589(4) -0.1206(4) -0.0912(3) 0.0397(10) Uani 1 1 d . . . . .
H44 H -0.3318 -0.1004 -0.1485 0.048 Uiso 1 1 calc R U . . .
C45 C -0.2843(4) -0.1484(3) -0.0075(3) 0.0268(8) Uani 1 1 d . . . . .
C50 C -0.3112(3) -0.2203(3) 0.2939(3) 0.0213(7) Uani 1 1 d . . . . .
C51 C -0.4100(4) -0.2041(4) 0.4386(4) 0.0361(10) Uani 1 1 d . . . . .
C52 C -0.3428(5) -0.2023(6) 0.5331(4) 0.0552(15) Uani 1 1 d . . . . .
C53 C -0.3967(6) -0.1889(8) 0.6121(5) 0.092(3) Uani 1 1 d . . . . .
H53 H -0.3549 -0.1891 0.6781 0.110 Uiso 1 1 calc R U . . .
C54 C -0.5105(6) -0.1751(8) 0.5957(6) 0.089(3) Uani 1 1 d . . . . .
H54 H -0.5448 -0.1638 0.6506 0.107 Uiso 1 1 calc R U . . .
C55 C -0.5733(5) -0.1776(6) 0.5021(5) 0.073(2) Uani 1 1 d . . . . .
H55 H -0.6508 -0.1676 0.4928 0.088 Uiso 1 1 calc R U . . .
C56 C -0.5260(4) -0.1948(5) 0.4189(5) 0.0535(12) Uani 1 1 d D U . . .
C521 C -0.2166(5) -0.2093(7) 0.5507(4) 0.072(2) Uani 1 1 d . . . . .
H521 H -0.1979 -0.2335 0.4866 0.087 Uiso 1 1 calc R U . . .
C522 C -0.1556(5) -0.0957(7) 0.5824(5) 0.076(2) Uani 1 1 d . . . . .
H52A H -0.1817 -0.0439 0.5323 0.114 Uiso 1 1 calc R U . . .
H52B H -0.0745 -0.0986 0.5891 0.114 Uiso 1 1 calc R U . . .
H52C H -0.1713 -0.0712 0.6461 0.114 Uiso 1 1 calc R U . . .
C523 C -0.1756(7) -0.2913(7) 0.6279(6) 0.086(2) Uani 1 1 d . . . . .
H52D H -0.1876 -0.2659 0.6927 0.129 Uiso 1 1 calc R U . . .
H52E H -0.0953 -0.2968 0.6320 0.129 Uiso 1 1 calc R U . . .
H52F H -0.2177 -0.3638 0.6084 0.129 Uiso 1 1 calc R U . . .
Cl1S Cl -0.5247(9) -0.5673(11) 0.2306(9) 0.212(4) Uani 0.559(9) 1 d D U P A 1
Cl2S Cl -0.3601(12) -0.5163(10) 0.4181(11) 0.226(5) Uani 0.559(9) 1 d D U P A 1
Cl3S Cl -0.5240(9) -0.5086(9) 0.3027(13) 0.188(4) Uani 0.441(9) 1 d D U P A 2
Cl4S Cl -0.3105(5) -0.4989(5) 0.4252(6) 0.0902(18) Uani 0.441(9) 1 d D U P A 2
C561 C -0.5977(6) -0.2186(8) 0.3137(7) 0.0493(17) Uani 0.677(8) 1 d D U P B 1
H561 H -0.5549 -0.2640 0.2758 0.059 Uiso 0.677(8) 1 calc R U P B 1
C562 C -0.6071(8) -0.1087(8) 0.2650(9) 0.072(3) Uani 0.677(8) 1 d D U P B 1
H56A H -0.6397 -0.1222 0.1941 0.107 Uiso 0.677(8) 1 calc R U P B 1
H56B H -0.5322 -0.0683 0.2739 0.107 Uiso 0.677(8) 1 calc R U P B 1
H56C H -0.6555 -0.0652 0.2959 0.107 Uiso 0.677(8) 1 calc R U P B 1
C563 C -0.7144(7) -0.2817(8) 0.3060(8) 0.064(2) Uani 0.677(8) 1 d D U P B 1
H56D H -0.7624 -0.2350 0.3340 0.096 Uiso 0.677(8) 1 calc R U P B 1
H56E H -0.7069 -0.3486 0.3428 0.096 Uiso 0.677(8) 1 calc R U P B 1
H56F H -0.7483 -0.3019 0.2362 0.096 Uiso 0.677(8) 1 calc R U P B 1
C564 C -0.5845(13) -0.1631(14) 0.3166(12) 0.051(2) Uani 0.323(8) 1 d D U P B 2
H564 H -0.5277 -0.1236 0.2837 0.062 Uiso 0.323(8) 1 calc R U P B 2
C565 C -0.6832(14) -0.0959(15) 0.3123(17) 0.062(4) Uani 0.323(8) 1 d D U P B 2
H56G H -0.7113 -0.0780 0.2436 0.094 Uiso 0.323(8) 1 calc R U P B 2
H56H H -0.6590 -0.0276 0.3538 0.094 Uiso 0.323(8) 1 calc R U P B 2
H56I H -0.7432 -0.1385 0.3365 0.094 Uiso 0.323(8) 1 calc R U P B 2
C566 C -0.6227(15) -0.2764(13) 0.2644(15) 0.055(3) Uani 0.323(8) 1 d D U P B 2
H56J H -0.6857 -0.3112 0.2902 0.083 Uiso 0.323(8) 1 calc R U P B 2
H56K H -0.5603 -0.3222 0.2763 0.083 Uiso 0.323(8) 1 calc R U P B 2
H56L H -0.6468 -0.2686 0.1930 0.083 Uiso 0.323(8) 1 calc R U P 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 0.0016 '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'
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'
Cl Cl 0.1484 0.1585 '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_3
F7 P1 F9 90.07(16) .
F7 P1 F5 91.8(2) .
F9 P1 F5 91.05(16) .
F7 P1 F6 176.82(19) .
F9 P1 F6 90.53(17) .
F5 P1 F6 91.3(2) .
F7 P1 F8 90.14(15) .
F9 P1 F8 177.47(14) .
F5 P1 F8 91.46(16) .
F6 P1 F8 89.12(17) .
F7 P1 F10 89.08(16) .
F9 P1 F10 88.40(13) .
F5 P1 F10 179.0(2) .
F6 P1 F10 87.81(17) .
F8 P1 F10 89.09(13) .
C11 Ir1 C50 95.48(16) .
C11 Ir1 C31 91.35(16) .
C50 Ir1 C31 173.05(14) .
C11 Ir1 N2 96.61(15) .
C50 Ir1 N2 97.37(14) .
C31 Ir1 N2 80.50(14) .
C11 Ir1 N1 80.47(15) .
C50 Ir1 N1 87.98(13) .
C31 Ir1 N1 94.45(14) .
N2 Ir1 N1 174.15(12) .
C11 Ir1 F10 173.24(13) .
C50 Ir1 F10 90.14(12) .
C31 Ir1 F10 83.14(12) .
N2 Ir1 F10 86.38(11) .
N1 Ir1 F10 96.00(12) .
C25 N1 C21 120.9(3) .
C25 N1 Ir1 123.3(3) .
C21 N1 Ir1 115.8(3) .
C41 N2 C45 119.8(3) .
C41 N2 Ir1 123.9(3) .
C45 N2 Ir1 116.4(3) .
C50 N3 C51 174.5(4) .
P1 F10 Ir1 141.07(14) .
Cl1S C1S Cl2S 125.3(16) .
Cl3S C1SA Cl4S 112.2(14) .
C4S C3S C2S 105.5(12) .
C3S C4S C4S 118.3(14) 2_545
C12 C11 C16 119.8(4) .
C12 C11 Ir1 125.4(3) .
C16 C11 Ir1 114.8(3) .
C13 C12 C11 118.3(5) .
F1 C13 C14 118.1(5) .
F1 C13 C12 118.0(5) .
C14 C13 C12 123.9(5) .
C15 C14 C13 116.5(5) .
F2 C15 C14 117.7(5) .
F2 C15 C16 118.6(5) .
C14 C15 C16 123.8(5) .
C15 C16 C11 117.7(4) .
C15 C16 C21 126.7(4) .
C11 C16 C21 115.7(4) .
N1 C21 C22 118.9(4) .
N1 C21 C16 113.2(3) .
C22 C21 C16 127.9(4) .
C23 C22 C21 120.1(5) .
C22 C23 C24 119.7(4) .
C25 C24 C23 118.9(5) .
N1 C25 C24 121.5(4) .
C32 C31 C36 117.9(4) .
C32 C31 Ir1 128.5(3) .
C36 C31 Ir1 113.5(3) .
C33 C32 C31 120.1(4) .
C32 C33 F3 119.5(4) .
C32 C33 C34 124.0(4) .
F3 C33 C34 116.4(4) .
C35 C34 C33 116.0(4) .
F4 C35 C34 116.4(4) .
F4 C35 C36 120.2(4) .
C34 C35 C36 123.4(4) .
C35 C36 C31 118.6(4) .
C35 C36 C45 125.9(4) .
C31 C36 C45 115.5(3) .
N2 C41 C42 122.7(4) .
C41 C42 C43 118.1(4) .
C42 C43 C44 120.0(4) .
C43 C44 C45 120.4(4) .
N2 C45 C44 119.1(4) .
N2 C45 C36 114.0(3) .
C44 C45 C36 126.9(4) .
N3 C50 Ir1 172.3(3) .
C52 C51 C56 124.5(4) .
C52 C51 N3 117.9(4) .
C56 C51 N3 117.6(4) .
C51 C52 C53 116.2(5) .
C51 C52 C521 122.6(4) .
C53 C52 C521 121.2(5) .
C54 C53 C52 121.1(7) .
C55 C54 C53 120.8(6) .
C54 C55 C56 121.4(6) .
C51 C56 C55 115.9(6) .
C51 C56 C564 119.7(7) .
C55 C56 C564 120.7(7) .
C51 C56 C561 120.9(5) .
C55 C56 C561 122.7(5) .
C522 C521 C52 109.0(6) .
C522 C521 C523 110.0(5) .
C52 C521 C523 113.3(6) .
C562 C561 C563 110.9(7) .
C562 C561 C56 107.5(8) .
C563 C561 C56 116.1(7) .
C565 C564 C566 110.7(14) .
C565 C564 C56 117.1(14) .
C566 C564 C56 100.8(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F7 1.576(3) .
P1 F9 1.587(3) .
P1 F5 1.587(3) .
P1 F6 1.589(3) .
P1 F8 1.601(3) .
P1 F10 1.649(2) .
Ir1 C11 1.986(4) .
Ir1 C50 2.036(4) .
Ir1 C31 2.043(4) .
Ir1 N2 2.045(3) .
Ir1 N1 2.047(3) .
Ir1 F10 2.325(2) .
N1 C25 1.344(5) .
N1 C21 1.372(5) .
N2 C41 1.355(5) .
N2 C45 1.368(5) .
N3 C50 1.131(5) .
N3 C51 1.417(5) .
F1 C13 1.360(6) .
F2 C15 1.358(6) .
F3 C33 1.369(5) .
F4 C35 1.363(5) .
C1S Cl1S 1.646(15) .
C1S Cl2S 1.665(15) .
C1SA Cl3S 1.659(17) .
C1SA Cl4S 1.707(16) .
C2S C3S 1.394(14) .
C3S C4S 1.380(12) .
C4S C4S 1.385(15) 2_545
C11 C12 1.399(6) .
C11 C16 1.414(6) .
C12 C13 1.385(7) .
C13 C14 1.371(8) .
C14 C15 1.371(9) .
C15 C16 1.396(7) .
C16 C21 1.452(6) .
C21 C22 1.396(6) .
C22 C23 1.381(8) .
C23 C24 1.385(8) .
C24 C25 1.380(6) .
C31 C32 1.406(6) .
C31 C36 1.420(5) .
C32 C33 1.341(6) .
C33 C34 1.384(7) .
C34 C35 1.375(7) .
C35 C36 1.384(6) .
C36 C45 1.472(6) .
C41 C42 1.375(6) .
C42 C43 1.380(7) .
C43 C44 1.381(7) .
C44 C45 1.393(6) .
C51 C52 1.391(7) .
C51 C56 1.403(6) .
C52 C53 1.396(7) .
C52 C521 1.522(8) .
C53 C54 1.389(10) .
C54 C55 1.359(10) .
C55 C56 1.405(8) .
C56 C564 1.528(15) .
C56 C561 1.536(10) .
C521 C522 1.515(11) .
C521 C523 1.532(11) .
C561 C562 1.527(10) .
C561 C563 1.536(9) .
C564 C565 1.515(14) .
C564 C566 1.522(15) .
