#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:41:36 +0200 (mar 06 de oct de 2020) $
#$Revision: 257521 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/48/7704881.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_7704881
loop_
_publ_author_name
'Puttock, Emma V.'
'Sil, Amit'
'Yufit, Dmitry S.'
'Williams, J. A. Gareth'
_publ_section_title
;
 Mono and dinuclear iridium(iii) complexes featuring bis-tridentate
 coordination and Schiff-base bridging ligands: the beneficial effect of a
 second metal ion on luminescence.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10463
_journal_page_last               10476
_journal_paper_doi               10.1039/d0dt01964j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C56 H48 Ir2 N10 O2, 2(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C64 H60 F12 Ir2 N14 O2 P2'
_chemical_formula_weight         1731.60
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-08-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5206)
;
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                86.983(3)
_cell_angle_beta                 79.538(3)
_cell_angle_gamma                78.218(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7200(11)
_cell_length_b                   14.3155(12)
_cell_length_c                   19.9170(17)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.41
_cell_volume                     3490.9(5)
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1680
_diffrn_reflns_av_unetI/netI     0.2280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74344
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.108
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0709 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.8363.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull brownish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       plate
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.375
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         16016
_refine_ls_number_restraints     914
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0735
_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)+(0.0840P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8465
_reflns_number_total             16016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01964j2.cif
_cod_data_source_block           Ir2dpyx2L5_16srv305
_cod_depositor_comments
;Adding full bibliography for 7704880--7704885.cif.

 Adding full bibliography for 7704880--7704885.cif.
;
_cod_database_code               7704881
_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_max   0.925
_shelx_estimated_absorpt_t_min   0.649
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1S-C1S \\sim N4S-C7S \\sim N3S-C5S \\sim N5S-C9S
 with sigma of 0.005
 C2S-C1S \\sim C8S-C7S \\sim C6S-C5S
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uiso(C12S) = Uiso(C11S)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N5S, C9S, C10S} sigma for 1-2: 0.02, 1-3: 0.02
{N4S, C7S, C8S} sigma for 1-2: 0.02, 1-3: 0.02
{N3S, C5S, C6S} sigma for 1-2: 0.02, 1-3: 0.02
{N6S, C11S, C12S} sigma for 1-2: 0.005, 1-3: 0.01
as
{N1S, C1S, C2S}
6. Others
 Fixed Sof: N5S(0.7) C9S(0.7) C10S(0.7) H10A(0.7) H10B(0.7) H10C(0.7) N6S(0.3)
 C11S(0.3) C12S(0.3) H12D(0.3) H12E(0.3) H12F(0.3)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C48(H48), C53(H53), C54(H54), C55(H55), C56(H56)
7.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C38(H38A,H38B,
 H38C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C2S(H2SA,H2SB,H2SC), C6S(H6SA,
 H6SB,H6SC), C8S(H8SA,H8SB,H8SC), C10S(H10A,H10B,H10C), C12S(H12D,H12E,H12F)
;
_shelx_shelxl_version_number     2014/7
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
Ir1 Ir 0.46313(3) 0.17458(3) 0.19088(2) 0.03277(14) Uani 1 1 d . U . . .
Ir2 Ir 0.01350(3) 0.38193(3) 0.30610(2) 0.02817(13) Uani 1 1 d . U . . .
O1 O 0.6043(6) 0.0781(5) 0.1785(4) 0.0453(18) Uani 1 1 d . U . . .
O2 O -0.1356(5) 0.4192(5) 0.3662(3) 0.0369(16) Uani 1 1 d . U . . .
N1 N 0.5059(7) 0.2489(6) 0.1017(4) 0.0340(18) Uani 1 1 d . U . . .
N2 N 0.4269(7) 0.3278(6) 0.0902(4) 0.042(2) Uani 1 1 d . U . . .
N3 N 0.3300(6) 0.2789(5) 0.1908(4) 0.0259(16) Uani 1 1 d . U . . .
N4 N 0.3910(7) 0.0756(6) 0.1560(5) 0.042(2) Uani 1 1 d . U . . .
N5 N 0.5250(6) 0.2473(6) 0.2536(4) 0.0357(18) Uani 1 1 d . U . . .
N6 N 0.1512(6) 0.3588(5) 0.2365(4) 0.0261(16) Uani 1 1 d . U . . .
N7 N 0.0565(7) 0.4826(6) 0.1752(4) 0.0329(19) Uani 1 1 d . U . . .
N8 N -0.0243(6) 0.4865(5) 0.2334(4) 0.0294(17) Uani 1 1 d . U . . .
N9 N -0.0360(6) 0.2701(5) 0.2691(4) 0.0333(18) Uani 1 1 d . U . . .
N10 N 0.0722(6) 0.4626(6) 0.3689(4) 0.0343(18) Uani 1 1 d . U . . .
C1 C 0.6004(8) 0.2327(7) 0.0605(5) 0.036(2) Uani 1 1 d . U . . .
H1 H 0.6130 0.2739 0.0222 0.043 Uiso 1 1 calc R . . . .
C2 C 0.6865(9) 0.1521(8) 0.0724(6) 0.043(2) Uani 1 1 d . U . . .
C3 C 0.6801(9) 0.0801(8) 0.1260(6) 0.045(3) Uani 1 1 d . U . . .
C4 C 0.7728(10) 0.0064(8) 0.1246(7) 0.061(3) Uani 1 1 d . U . . .
H4 H 0.7725 -0.0421 0.1590 0.073 Uiso 1 1 calc R . . . .
C5 C 0.8605(13) 0.0029(12) 0.0765(8) 0.088(4) Uani 1 1 d . U . . .
H5 H 0.9189 -0.0505 0.0759 0.106 Uiso 1 1 calc R . . . .
C6 C 0.8709(12) 0.0762(10) 0.0257(8) 0.079(4) Uani 1 1 d . U . . .
H6 H 0.9367 0.0764 -0.0056 0.095 Uiso 1 1 calc R . . . .
C7 C 0.7800(10) 0.1461(9) 0.0251(7) 0.062(3) Uani 1 1 d . U . . .
H7 H 0.7820 0.1933 -0.0103 0.074 Uiso 1 1 calc R . . . .
C8 C 0.3311(8) 0.3413(7) 0.1355(5) 0.029(2) Uani 1 1 d . U . . .
C9 C 0.2436(8) 0.4105(7) 0.1297(5) 0.037(2) Uani 1 1 d . U . . .
H9 H 0.2457 0.4539 0.0920 0.044 Uiso 1 1 calc R . . . .
C10 C 0.1505(8) 0.4181(7) 0.1791(5) 0.028(2) Uani 1 1 d . U . . .
C11 C 0.2399(7) 0.2917(6) 0.2368(5) 0.0239(19) Uani 1 1 d . U . . .
H11 H 0.2384 0.2479 0.2744 0.029 Uiso 1 1 calc R . . . .
C12 C 0.4476(9) 0.3922(8) 0.0325(5) 0.050(3) Uani 1 1 d . U . . .
H12A H 0.5141 0.4158 0.0344 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.3859 0.4462 0.0344 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.4569 0.3579 -0.0102 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.3770(10) 0.0696(8) 0.0912(7) 0.056(3) Uani 1 1 d . U . . .
H13 H 0.4060 0.1116 0.0577 0.067 Uiso 1 1 calc R . . . .
C14 C 0.3209(12) 0.0031(9) 0.0711(8) 0.074(4) Uani 1 1 d . U . . .
H14 H 0.3113 0.0001 0.0251 0.088 Uiso 1 1 calc R . . . .
C15 C 0.2807(12) -0.0572(10) 0.1208(8) 0.077(4) Uani 1 1 d . U . . .
H15 H 0.2410 -0.1020 0.1097 0.092 Uiso 1 1 calc R . . . .
C16 C 0.2976(10) -0.0529(8) 0.1851(7) 0.063(3) Uani 1 1 d . U . . .
H16 H 0.2703 -0.0964 0.2181 0.075 Uiso 1 1 calc R . . . .
C17 C 0.3542(9) 0.0133(7) 0.2066(6) 0.045(2) Uani 1 1 d . U . . .
C18 C 0.3761(8) 0.0278(7) 0.2732(6) 0.042(2) Uani 1 1 d . U . . .
C19 C 0.4218(8) 0.1083(7) 0.2780(5) 0.036(2) Uani 1 1 d . U . . .
C20 C 0.4500(9) 0.1401(8) 0.3350(6) 0.044(2) Uani 1 1 d . U . . .
C21 C 0.4212(9) 0.0876(9) 0.3967(6) 0.054(3) Uani 1 1 d . U . . .
C22 C 0.3796(9) 0.0069(8) 0.3928(7) 0.055(3) Uani 1 1 d . U . . .
H22 H 0.3630 -0.0277 0.4341 0.066 Uiso 1 1 calc R . . . .
C23 C 0.3598(9) -0.0285(9) 0.3327(7) 0.056(3) Uani 1 1 d . U . . .
C24 C 0.3295(10) -0.1226(8) 0.3380(7) 0.073(4) Uani 1 1 d . U . . .
H24A H 0.2611 -0.1182 0.3209 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.3199 -0.1440 0.3859 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.3873 -0.1684 0.3108 0.109 Uiso 1 1 calc GR . . . .
C25 C 0.4405(11) 0.1157(10) 0.4661(6) 0.071(4) Uani 1 1 d . U . . .
H25A H 0.5186 0.0997 0.4678 0.106 Uiso 1 1 calc GR . . . .
H25B H 0.4010 0.0810 0.5027 0.106 Uiso 1 1 calc GR . . . .
H25C H 0.4141 0.1845 0.4723 0.106 Uiso 1 1 calc GR . . . .
C26 C 0.5076(10) 0.2179(8) 0.3228(6) 0.050(3) Uani 1 1 d . U . . .
C27 C 0.5547(13) 0.2584(10) 0.3659(7) 0.082(5) Uani 1 1 d . U . . .
H27 H 0.5486 0.2368 0.4121 0.098 Uiso 1 1 calc R . . . .
C28 C 0.6118(14) 0.3304(11) 0.3451(7) 0.091(5) Uani 1 1 d . U . . .
H28 H 0.6430 0.3576 0.3773 0.109 Uiso 1 1 calc R . . . .
C29 C 0.6242(12) 0.3638(9) 0.2775(7) 0.068(4) Uani 1 1 d . U . . .
H29 H 0.6605 0.4151 0.2628 0.082 Uiso 1 1 calc R . . . .
C30 C 0.5814(9) 0.3186(8) 0.2344(6) 0.044(3) Uani 1 1 d . U . . .
H30 H 0.5913 0.3377 0.1877 0.053 Uiso 1 1 calc R . . . .
C31 C -0.1077(8) 0.5541(7) 0.2408(5) 0.035(2) Uani 1 1 d . U . . .
H31 H -0.1135 0.6008 0.2052 0.042 Uiso 1 1 calc R . . . .
C32 C -0.1943(8) 0.5645(7) 0.2996(5) 0.037(2) Uani 1 1 d . U . . .
C33 C -0.2026(9) 0.4988(7) 0.3556(5) 0.037(2) Uani 1 1 d . U . . .
C34 C -0.2979(8) 0.5198(8) 0.4075(6) 0.042(3) Uani 1 1 d . U . . .
H34 H -0.3093 0.4756 0.4441 0.050 Uiso 1 1 calc R . . . .
C35 C -0.3731(9) 0.6036(8) 0.4047(7) 0.053(3) Uani 1 1 d . U . . .
H35 H -0.4314 0.6197 0.4420 0.064 Uiso 1 1 calc R . . . .
C36 C -0.3654(9) 0.6640(8) 0.3495(6) 0.048(3) Uani 1 1 d . U . . .
H36 H -0.4217 0.7183 0.3466 0.058 Uiso 1 1 calc R . . . .
C37 C -0.2777(8) 0.6467(8) 0.2987(6) 0.044(3) Uani 1 1 d . U . . .
H37 H -0.2720 0.6908 0.2615 0.053 Uiso 1 1 calc R . . . .
C38 C 0.0390(9) 0.5434(7) 0.1159(5) 0.040(3) Uani 1 1 d . U . . .
H38A H -0.0357 0.5477 0.1082 0.061 Uiso 1 1 calc GR . . . .
H38B H 0.0906 0.5162 0.0757 0.061 Uiso 1 1 calc GR . . . .
H38C H 0.0505 0.6073 0.1239 0.061 Uiso 1 1 calc GR . . . .
C39 C -0.0877(8) 0.2745(8) 0.2153(5) 0.041(3) Uani 1 1 d . U . . .
H39 H -0.1036 0.3336 0.1915 0.049 Uiso 1 1 calc R . . . .
C40 C -0.1172(10) 0.1979(8) 0.1945(7) 0.057(3) Uani 1 1 d . U . . .
H40 H -0.1559 0.2034 0.1574 0.069 Uiso 1 1 calc R . . . .
C41 C -0.0915(11) 0.1119(9) 0.2264(7) 0.064(4) Uani 1 1 d . U . . .
H41 H -0.1118 0.0573 0.2115 0.077 Uiso 1 1 calc R . . . .
C42 C -0.0352(10) 0.1042(8) 0.2815(7) 0.059(3) Uani 1 1 d . U . . .
H42 H -0.0157 0.0440 0.3031 0.071 Uiso 1 1 calc R . . . .
C43 C -0.0083(8) 0.1833(7) 0.3040(5) 0.039(2) Uani 1 1 d . U . . .
C44 C 0.0445(8) 0.1905(7) 0.3633(5) 0.039(2) Uani 1 1 d . U . . .
C45 C 0.0596(8) 0.2830(7) 0.3728(5) 0.034(2) Uani 1 1 d . U . . .
C46 C 0.1011(8) 0.3116(8) 0.4267(5) 0.039(2) Uani 1 1 d . U . . .
C47 C 0.1328(9) 0.2387(9) 0.4740(5) 0.050(3) Uani 1 1 d . U . . .
C48 C 0.1204(9) 0.1488(9) 0.4645(6) 0.051(3) Uani 1 1 d . U . . .
H48 H 0.1427 0.1007 0.4966 0.061 Uiso 1 1 calc R . . . .
C49 C 0.0772(9) 0.1223(8) 0.4106(6) 0.046(3) Uani 1 1 d . U . . .
C50 C 0.0646(11) 0.0189(8) 0.4087(6) 0.067(4) Uani 1 1 d . U . . .
H50A H -0.0124 0.0168 0.4108 0.100 Uiso 1 1 calc GR . . . .
H50B H 0.0910 -0.0165 0.4478 0.100 Uiso 1 1 calc GR . . . .
H50C H 0.1073 -0.0102 0.3662 0.100 Uiso 1 1 calc GR . . . .
C51 C 0.1771(10) 0.2580(10) 0.5386(6) 0.068(4) Uani 1 1 d . U . . .
H51A H 0.2430 0.2847 0.5249 0.101 Uiso 1 1 calc GR . . . .
H51B H 0.1947 0.1981 0.5641 0.101 Uiso 1 1 calc GR . . . .
H51C H 0.1216 0.3035 0.5677 0.101 Uiso 1 1 calc GR . . . .
C52 C 0.1061(9) 0.4119(8) 0.4240(5) 0.043(2) Uani 1 1 d . U . . .
C53 C 0.1355(9) 0.4642(9) 0.4715(6) 0.051(3) Uani 1 1 d . U . . .
H53 H 0.1584 0.4329 0.5112 0.061 Uiso 1 1 calc R . . . .
C54 C 0.1322(10) 0.5593(9) 0.4625(7) 0.060(3) Uani 1 1 d . U . . .
H54 H 0.1529 0.5930 0.4962 0.072 Uiso 1 1 calc R . . . .
C55 C 0.1005(9) 0.6074(8) 0.4075(6) 0.050(3) Uani 1 1 d . U . . .
H55 H 0.1000 0.6736 0.4007 0.060 Uiso 1 1 calc R . . . .
C56 C 0.0690(8) 0.5552(7) 0.3620(6) 0.041(3) Uani 1 1 d . U . . .
H56 H 0.0435 0.5873 0.3233 0.049 Uiso 1 1 calc R . . . .
P1 P 0.2416(3) 0.5441(2) -0.07527(17) 0.0518(9) Uani 1 1 d . U . . .
F1 F 0.3709(5) 0.5122(5) -0.0970(3) 0.0648(19) Uani 1 1 d . U . . .
F2 F 0.2330(6) 0.4439(5) -0.0440(4) 0.076(2) Uani 1 1 d . U . . .
F3 F 0.2250(6) 0.5125(5) -0.1468(4) 0.077(2) Uani 1 1 d . U . . .
F4 F 0.2468(6) 0.6479(5) -0.1048(3) 0.068(2) Uani 1 1 d . U . . .
F5 F 0.2587(5) 0.5770(5) -0.0023(3) 0.0580(17) Uani 1 1 d . U . . .
F6 F 0.1121(6) 0.5764(6) -0.0543(4) 0.084(2) Uani 1 1 d . U . . .
P2 P 0.0145(3) 0.7953(2) 0.2292(2) 0.0706(11) Uani 1 1 d . U . . .
F7 F 0.0738(7) 0.6873(6) 0.2184(4) 0.092(2) Uani 1 1 d . U . . .
F8 F -0.0786(7) 0.7785(6) 0.1906(5) 0.100(3) Uani 1 1 d . U . . .
F9 F -0.0498(8) 0.7594(7) 0.2987(5) 0.111(3) Uani 1 1 d . U . . .
F10 F 0.1043(9) 0.8129(7) 0.2635(6) 0.139(4) Uani 1 1 d . U . . .
F11 F 0.0741(9) 0.8248(9) 0.1594(6) 0.150(4) Uani 1 1 d . U . . .
F12 F -0.0512(9) 0.8962(6) 0.2441(6) 0.134(3) Uani 1 1 d . U . . .
N1S N 0.7403(10) 0.0286(8) 0.4092(6) 0.075(3) Uani 1 1 d D U . . .
C1S C 0.7183(10) -0.0101(9) 0.3672(6) 0.059(3) Uani 1 1 d D U . . .
C2S C 0.6844(10) -0.0578(9) 0.3158(6) 0.072(4) Uani 1 1 d D U . . .
H2SA H 0.6635 -0.0118 0.2800 0.107 Uiso 1 1 calc GR . . . .
H2SB H 0.6219 -0.0862 0.3364 0.107 Uiso 1 1 calc GR . . . .
H2SC H 0.7448 -0.1082 0.2957 0.107 Uiso 1 1 calc GR . . . .
N3S N -0.3770(9) 0.2937(11) 0.5250(7) 0.106(5) Uani 1 1 d D U . . .
C5S C -0.2919(10) 0.2582(10) 0.5003(7) 0.075(4) Uani 1 1 d D U . . .
C6S C -0.1850(9) 0.2164(9) 0.4660(8) 0.088(5) Uani 1 1 d D U . . .
H6SA H -0.1667 0.2526 0.4239 0.131 Uiso 1 1 calc GR . . . .
H6SB H -0.1833 0.1502 0.4548 0.131 Uiso 1 1 calc GR . . . .
H6SC H -0.1319 0.2177 0.4958 0.131 Uiso 1 1 calc GR . . . .
N4S N 0.1481(13) 0.2263(13) 0.1074(8) 0.126(6) Uani 1 1 d D U . . .
C7S C 0.1216(14) 0.2382(12) 0.0557(8) 0.092(5) Uani 1 1 d D U . . .
C8S C 0.0910(19) 0.2561(14) -0.0102(9) 0.152(9) Uani 1 1 d D U . . .
H8SA H 0.1567 0.2529 -0.0451 0.228 Uiso 1 1 calc GR . . . .
H8SB H 0.0446 0.3197 -0.0113 0.228 Uiso 1 1 calc GR . . . .
H8SC H 0.0508 0.2079 -0.0192 0.228 Uiso 1 1 calc GR . . . .
N5S N 0.3239(14) 0.4609(13) 0.2727(9) 0.081(5) Uiso 0.7 1 d D U P A 2
C9S C 0.3569(19) 0.5087(16) 0.3038(12) 0.094(8) Uiso 0.7 1 d D U P A 2
C10S C 0.394(2) 0.560(2) 0.3529(14) 0.159(13) Uiso 0.7 1 d D U P A 2
H10A H 0.4598 0.5819 0.3312 0.239 Uiso 0.7 1 calc GR . P A 2
H10B H 0.4092 0.5171 0.3915 0.239 Uiso 0.7 1 calc GR . P A 2
H10C H 0.3364 0.6147 0.3692 0.239 Uiso 0.7 1 calc GR . P A 2
N6S N 0.341(3) 0.441(3) 0.314(2) 0.080(13) Uiso 0.3 1 d D U P B 1
C11S C 0.376(5) 0.446(7) 0.362(3) 0.19(3) Uiso 0.3 1 d D U P B 1
C12S C 0.436(6) 0.449(6) 0.416(3) 0.19(3) Uiso 0.3 1 d D U P B 1
H12D H 0.5141 0.4347 0.3980 0.284 Uiso 0.3 1 calc GR . P B 1
H12E H 0.4179 0.4018 0.4514 0.284 Uiso 0.3 1 calc GR . P B 1
H12F H 0.4155 0.5129 0.4357 0.284 Uiso 0.3 1 calc GR . P B 1
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'
F F 0.0171 0.0103 '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'
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'
P P 0.1023 0.0942 '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
O1 Ir1 N1 94.2(3) . . ?
O1 Ir1 N3 172.1(3) . . ?
O1 Ir1 N4 88.6(3) . . ?
O1 Ir1 N5 88.7(3) . . ?
N3 Ir1 N1 77.9(3) . . ?
N3 Ir1 N4 92.6(3) . . ?
N3 Ir1 N5 92.6(3) . . ?
N4 Ir1 N1 101.0(3) . . ?
N5 Ir1 N1 97.6(3) . . ?
N5 Ir1 N4 161.3(4) . . ?
C19 Ir1 O1 86.9(3) . . ?
C19 Ir1 N1 177.7(4) . . ?
C19 Ir1 N3 101.0(3) . . ?
C19 Ir1 N4 80.9(4) . . ?
C19 Ir1 N5 80.4(4) . . ?
O2 Ir2 N8 92.8(3) . . ?
O2 Ir2 N9 89.9(3) . . ?
O2 Ir2 N10 87.7(3) . . ?
N6 Ir2 O2 171.5(3) . . ?
N6 Ir2 N8 78.7(3) . . ?
N6 Ir2 N9 90.4(3) . . ?
N6 Ir2 N10 94.7(3) . . ?
N9 Ir2 N8 100.4(3) . . ?
N9 Ir2 N10 161.2(3) . . ?
N10 Ir2 N8 98.3(3) . . ?
C45 Ir2 O2 90.7(3) . . ?
C45 Ir2 N6 97.8(3) . . ?
C45 Ir2 N8 176.2(3) . . ?
C45 Ir2 N9 81.1(4) . . ?
C45 Ir2 N10 80.3(4) . . ?
C3 O1 Ir1 122.1(7) . . ?
C33 O2 Ir2 121.5(6) . . ?
N2 N1 Ir1 113.7(6) . . ?
C1 N1 Ir1 126.4(7) . . ?
C1 N1 N2 119.7(9) . . ?
N1 N2 C12 120.6(8) . . ?
C8 N2 N1 116.7(8) . . ?
C8 N2 C12 122.7(9) . . ?
C8 N3 Ir1 116.9(6) . . ?
C11 N3 Ir1 126.7(6) . . ?
C11 N3 C8 116.4(8) . . ?
C13 N4 Ir1 125.1(7) . . ?
C13 N4 C17 121.1(10) . . ?
C17 N4 Ir1 113.7(8) . . ?
C26 N5 Ir1 114.6(7) . . ?
C30 N5 Ir1 126.0(7) . . ?
C30 N5 C26 119.4(9) . . ?
C10 N6 Ir2 115.3(6) . . ?
C11 N6 Ir2 128.4(6) . . ?
C11 N6 C10 116.2(8) . . ?
N8 N7 C38 121.2(8) . . ?
C10 N7 N8 114.9(7) . . ?
C10 N7 C38 123.9(8) . . ?
N7 N8 Ir2 113.6(6) . . ?
C31 N8 Ir2 125.4(7) . . ?
C31 N8 N7 120.7(8) . . ?
C39 N9 Ir2 125.6(7) . . ?
C39 N9 C43 120.6(9) . . ?
C43 N9 Ir2 113.9(7) . . ?
C52 N10 Ir2 113.1(7) . . ?
C56 N10 Ir2 125.2(7) . . ?
C56 N10 C52 121.5(9) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.1(10) . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 127.0(10) . . ?
C7 C2 C1 113.5(11) . . ?
C7 C2 C3 119.4(11) . . ?
O1 C3 C2 128.6(11) . . ?
O1 C3 C4 114.9(11) . . ?
C4 C3 C2 116.2(11) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(14) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.7(15) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 122.1 . . ?
C7 C6 C5 115.7(14) . . ?
C7 C6 H6 122.1 . . ?
C2 C7 H7 118.1 . . ?
C6 C7 C2 123.8(13) . . ?
C6 C7 H7 118.1 . . ?
N2 C8 N3 114.6(9) . . ?
C9 C8 N2 124.5(9) . . ?
C9 C8 N3 120.9(9) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(9) . . ?
C10 C9 H9 120.2 . . ?
N7 C10 N6 117.1(8) . . ?
N7 C10 C9 123.4(9) . . ?
C9 C10 N6 119.5(9) . . ?
N3 C11 N6 127.1(8) . . ?
N3 C11 H11 116.4 . . ?
N6 C11 H11 116.4 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13 118.8 . . ?
N4 C13 C14 122.4(12) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.3(14) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(13) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 118.1 . . ?
C15 C16 C17 123.7(12) . . ?
C17 C16 H16 118.1 . . ?
N4 C17 C16 115.2(11) . . ?
N4 C17 C18 114.7(9) . . ?
C16 C17 C18 130.0(10) . . ?
C19 C18 C17 114.7(9) . . ?
C23 C18 C17 128.5(11) . . ?
C23 C18 C19 116.8(11) . . ?
C18 C19 Ir1 115.5(8) . . ?
C20 C19 Ir1 116.8(7) . . ?
C20 C19 C18 127.4(10) . . ?
C19 C20 C21 114.6(10) . . ?
C19 C20 C26 115.0(10) . . ?
C21 C20 C26 130.4(11) . . ?
C20 C21 C25 122.1(11) . . ?
C22 C21 C20 118.8(12) . . ?
C22 C21 C25 119.0(11) . . ?
C21 C22 H22 117.4 . . ?
C21 C22 C23 125.3(11) . . ?
C23 C22 H22 117.4 . . ?
C18 C23 C22 116.6(11) . . ?
C18 C23 C24 126.8(13) . . ?
C22 C23 C24 116.5(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C20 113.2(10) . . ?
C27 C26 N5 117.2(11) . . ?
C27 C26 C20 129.2(11) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.1(12) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.1(13) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 122.1 . . ?
C30 C29 C28 115.7(12) . . ?
C30 C29 H29 122.1 . . ?
N5 C30 H30 117.8 . . ?
C29 C30 N5 124.3(11) . . ?
C29 C30 H30 117.8 . . ?
N8 C31 H31 117.8 . . ?
N8 C31 C32 124.4(10) . . ?
C32 C31 H31 117.8 . . ?
C33 C32 C31 125.6(10) . . ?
C37 C32 C31 115.3(10) . . ?
C37 C32 C33 119.1(10) . . ?
O2 C33 C32 128.8(10) . . ?
O2 C33 C34 114.2(10) . . ?
C32 C33 C34 117.0(10) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(11) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(12) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(11) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.2 . . ?
C36 C37 C32 121.6(11) . . ?
C36 C37 H37 119.2 . . ?
N7 C38 H38A 109.5 . . ?
N7 C38 H38B 109.5 . . ?
N7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C39 H39 119.2 . . ?
C40 C39 N9 121.7(10) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(12) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(12) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(11) . . ?
C43 C42 H42 120.0 . . ?
N9 C43 C44 114.2(9) . . ?
C42 C43 N9 117.9(10) . . ?
C42 C43 C44 127.8(10) . . ?
C45 C44 C43 113.4(9) . . ?
C49 C44 C43 130.2(11) . . ?
C49 C44 C45 116.4(11) . . ?
C44 C45 Ir2 117.2(8) . . ?
C46 C45 Ir2 117.0(8) . . ?
C46 C45 C44 125.7(9) . . ?
C45 C46 C47 115.5(11) . . ?
C45 C46 C52 113.7(9) . . ?
C47 C46 C52 130.8(11) . . ?
C46 C47 C51 122.6(11) . . ?
C48 C47 C46 119.3(12) . . ?
C48 C47 C51 118.1(10) . . ?
C47 C48 H48 117.9 . . ?
C47 C48 C49 124.1(11) . . ?
C49 C48 H48 117.9 . . ?
C44 C49 C48 119.0(11) . . ?
C44 C49 C50 123.2(11) . . ?
C48 C49 C50 117.7(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N10 C52 C46 115.8(10) . . ?
N10 C52 C53 115.7(10) . . ?
C53 C52 C46 128.4(10) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.2(11) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 122.1(12) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 H55 122.0 . . ?
C54 C55 C56 115.9(11) . . ?
C56 C55 H55 122.0 . . ?
N10 C56 C55 123.5(10) . . ?
N10 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
F1 P1 F5 89.5(4) . . ?
F1 P1 F6 179.4(4) . . ?
F2 P1 F1 91.3(4) . . ?
F2 P1 F3 91.1(4) . . ?
F2 P1 F4 177.8(5) . . ?
F2 P1 F5 89.3(4) . . ?
F2 P1 F6 89.1(4) . . ?
F3 P1 F1 90.5(4) . . ?
F3 P1 F4 90.2(4) . . ?
F3 P1 F5 179.6(4) . . ?
F3 P1 F6 89.1(4) . . ?
F4 P1 F1 90.5(4) . . ?
F4 P1 F5 89.4(4) . . ?
F4 P1 F6 89.1(4) . . ?
F6 P1 F5 91.0(4) . . ?
F7 P2 F8 90.4(5) . . ?
F7 P2 F9 86.0(5) . . ?
F8 P2 F9 89.8(5) . . ?
F10 P2 F7 90.2(5) . . ?
F10 P2 F8 178.0(6) . . ?
F10 P2 F9 92.2(6) . . ?
F10 P2 F11 90.9(6) . . ?
F10 P2 F12 92.0(6) . . ?
F11 P2 F7 91.7(6) . . ?
F11 P2 F8 87.2(6) . . ?
F11 P2 F9 176.1(6) . . ?
F12 P2 F7 174.7(6) . . ?
F12 P2 F8 87.7(5) . . ?
F12 P2 F9 89.0(6) . . ?
F12 P2 F11 93.2(7) . . ?
N1S C1S C2S 176.9(16) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3S C5S C6S 177.0(17) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N4S C7S C8S 178(2) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N5S C9S C10S 171(3) . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10B 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
N6S C11S C12S 172(6) . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12D C12S H12E 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 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 O1 2.013(7) . ?
Ir1 N1 2.066(8) . ?
Ir1 N3 2.017(7) . ?
Ir1 N4 2.049(9) . ?
Ir1 N5 2.023(8) . ?
Ir1 C19 1.971(10) . ?
Ir2 O2 2.036(7) . ?
Ir2 N6 2.007(8) . ?
Ir2 N8 2.074(7) . ?
Ir2 N9 2.051(8) . ?
Ir2 N10 2.073(8) . ?
Ir2 C45 1.966(9) . ?
O1 C3 1.290(13) . ?
O2 C33 1.308(11) . ?
N1 N2 1.390(11) . ?
N1 C1 1.312(12) . ?
N2 C8 1.364(12) . ?
N2 C12 1.455(12) . ?
N3 C8 1.380(11) . ?
N3 C11 1.319(11) . ?
N4 C13 1.344(14) . ?
N4 C17 1.391(13) . ?
N5 C26 1.411(13) . ?
N5 C30 1.365(12) . ?
N6 C10 1.387(11) . ?
N6 C11 1.325(11) . ?
N7 N8 1.398(10) . ?
N7 C10 1.365(12) . ?
N7 C38 1.453(11) . ?
N8 C31 1.273(12) . ?
N9 C39 1.349(12) . ?
N9 C43 1.403(12) . ?
N10 C52 1.370(12) . ?
N10 C56 1.318(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.461(15) . ?
C2 C3 1.447(15) . ?
C2 C7 1.368(15) . ?
C3 C4 1.410(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.325(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.428(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.349(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(13) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.414(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.342(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.426(15) . ?
C17 C18 1.437(16) . ?
C18 C19 1.407(14) . ?
C18 C23 1.406(15) . ?
C19 C20 1.377(15) . ?
C20 C21 1.435(14) . ?
C20 C26 1.442(15) . ?
C21 C22 1.376(16) . ?
C21 C25 1.536(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(17) . ?
C23 C24 1.468(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.347(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.350(15) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.446(14) . ?
C32 C33 1.425(14) . ?
C32 C37 1.417(14) . ?
C33 C34 1.434(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.366(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.354(15) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.336(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.363(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.403(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(15) . ?
C43 C44 1.479(14) . ?
C44 C45 1.402(14) . ?
C44 C49 1.376(14) . ?
C45 C46 1.392(14) . ?
C46 C47 1.414(14) . ?
C46 C52 1.449(15) . ?
C47 C48 1.355(16) . ?
C47 C51 1.556(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(16) . ?
C49 C50 1.525(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.383(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.357(16) . ?
C54 H54 0.9500 . ?
C54 C55 1.343(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.365(14) . ?
C56 H56 0.9500 . ?
P1 F1 1.599(7) . ?
P1 F2 1.550(7) . ?
P1 F3 1.578(7) . ?
P1 F4 1.578(7) . ?
P1 F5 1.616(7) . ?
P1 F6 1.600(8) . ?
P2 F7 1.583(8) . ?
P2 F8 1.585(9) . ?
P2 F9 1.593(10) . ?
P2 F10 1.503(10) . ?
P2 F11 1.539(11) . ?
P2 F12 1.529(9) . ?
N1S C1S 1.133(10) . ?
C1S C2S 1.434(11) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N3S C5S 1.132(10) . ?
C5S C6S 1.430(11) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N4S C7S 1.134(10) . ?
C7S C8S 1.432(11) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
N5S C9S 1.133(10) . ?
C9S C10S 1.444(15) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
N6S C11S 1.134(10) . ?
C11S C12S 1.433(11) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
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
N6 C10 N7 N8 5.8(12) . . . . ?
C1 N1 N2 C8 -179.1(9) . . . . ?
C1 N1 N2 C12 0.5(14) . . . . ?
C2 C1 N1 Ir1 4.0(13) . . . . ?
C2 C1 N1 N2 178.0(9) . . . . ?
C3 C2 C1 N1 2.9(17) . . . . ?
C7 C2 C1 N1 -179.3(10) . . . . ?
C8 N2 N1 Ir1 -4.5(11) . . . . ?
C9 C10 N7 N8 -173.2(9) . . . . ?
C9 C10 N7 C38 6.9(15) . . . . ?
C10 N7 N8 Ir2 -6.7(10) . . . . ?
C10 N7 N8 C31 168.1(9) . . . . ?
C12 N2 N1 Ir1 175.2(8) . . . . ?
C16 C17 C18 C19 -171.9(11) . . . . ?
C16 C17 C18 C23 9(2) . . . . ?
C19 C18 C17 N4 5.8(14) . . . . ?
C19 C20 C26 N5 -0.2(15) . . . . ?
C19 C20 C26 C27 -173.1(14) . . . . ?
C21 C20 C26 N5 176.9(11) . . . . ?
C21 C20 C26 C27 4(2) . . . . ?
C23 C18 C17 N4 -172.9(10) . . . . ?
C31 N8 N7 C38 -12.1(13) . . . . ?
C32 C31 N8 Ir2 -4.9(14) . . . . ?
C32 C31 N8 N7 -179.1(9) . . . . ?
C38 N7 N8 Ir2 173.2(7) . . . . ?
C38 N7 C10 N6 -174.1(9) . . . . ?
C42 C43 C44 C45 -179.3(11) . . . . ?
C42 C43 C44 C49 -1.5(19) . . . . ?
C45 C44 C43 N9 -1.4(13) . . . . ?
C45 C46 C52 N10 -1.3(14) . . . . ?
C45 C46 C52 C53 175.0(11) . . . . ?
C47 C46 C52 N10 177.4(10) . . . . ?
C47 C46 C52 C53 -6(2) . . . . ?
C49 C44 C43 N9 176.4(10) . . . . ?
