#------------------------------------------------------------------------------
#$Date: 2025-08-06 01:09:18 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718966.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_7718966
loop_
_publ_author_name
'Hong, Zhejun'
'Siripanich, Pattara'
'Stansfield, Oliver G.'
'Hall, Christopher R.'
'Connell, Timothy U.'
'Hua, Carol'
_publ_section_title
;
 Coordination polymers with iridium(III) metalloligands: the effect of
 pore size upon luminescent cation sensing.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11656
_journal_page_last               11666
_journal_paper_doi               10.1039/d5dt00813a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'2(C68 H36 Cd F8 Ir2 N8 O8), C3 H7 N O, 3[C3H7NO], 8[H2O]'
_chemical_formula_sum            'C148 H116 Cd2 F16 Ir4 N20 O28'
_chemical_formula_weight         3920.20
_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     dual
_audit_creation_date             2025-06-11
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-19 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                104.25(3)
_cell_angle_beta                 91.45(3)
_cell_angle_gamma                98.27(3)
_cell_formula_units_Z            2
_cell_length_a                   18.749(4)
_cell_length_b                   19.120(4)
_cell_length_c                   20.296(4)
_cell_measurement_reflns_used    2720
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      0.78
_cell_volume                     6965(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77990
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.037
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.212
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.2374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_description       block
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.300
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1758
_refine_ls_number_reflns         22872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0686P)²+29.8867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20935
_reflns_number_total             22872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00813a2.cif
_cod_data_source_block           ch-1-1c3x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718966--7718969.cif.
;
_cod_database_code               7718966
_shelx_shelxl_version_number     2019/3
_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   0.729
_shelx_estimated_absorpt_t_min   0.611
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C95(H95), C116(H116), C79(H79), C42(H42), C44(H44), C73(H73), C22(H22),
 C105(H105), C45(H45), C82(H82), C40(H40), C125(H125), C2(H2), C110(H110),
 C76(H76), C78(H78), C127(H127), C106(H106), C56(H56), C91(H91), C107(H107),
 C8(H8), C102(H102), C1(H1), C118(H118), C93(H93), C112(H112), C113(H113),
 C69(H69), C59(H59), C5(H5), C122(H122), C101(H101), C34(H34), C61(H61),
 C47(H47), C37(H37), C136(H136), C65(H65), C70(H70), C90(H90), C68(H68),
 C48(H48), C67(H67), C54(H54), C20(H20), C124(H124), C66(H66), C135(H135),
 C49(H49), C84(H84), C10(H10), C88(H88), C38(H38), C133(H133), C129(H129),
 C99(H99), C14(H14), C31(H31), C89(H89), C123(H123), C50(H50), C13(H13),
 C33(H33), C11(H11), C16(H16), C15(H15), C32(H32), C138(H138), C134(H134),
 C100(H100), C25(H25), C27(H27)
1.b Idealised Me refined as rotating group:
 C139(H13A,H13B,H13C), C137(H13D,H13E,H13F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.55254(2) 0.83421(2) 0.81443(2) 0.03361(8) Uani 1 1 d . . . . .
Ir2 Ir 1.03395(2) 0.82263(2) 0.80206(2) 0.03516(8) Uani 1 1 d . . . . .
Ir3 Ir -0.05056(2) 0.65800(2) 0.18451(2) 0.03828(8) Uani 1 1 d . . . . .
Ir4 Ir 0.50118(2) 0.62488(2) 0.24617(2) 0.04279(9) Uani 1 1 d . . . . .
Cd1 Cd 0.75899(2) 1.02795(3) 0.54547(3) 0.03433(12) Uani 1 1 d . . . . .
Cd2 Cd 0.25345(3) 0.51993(3) 0.47322(3) 0.03768(12) Uani 1 1 d . . . . .
F10 F 0.4292(3) 1.0678(3) 0.9089(3) 0.0554(12) Uani 1 1 d . . . . .
F6 F 0.0065(3) 0.6134(3) -0.0748(2) 0.0567(12) Uani 1 1 d . . . . .
F12 F 0.7968(3) 1.0218(3) 0.9136(3) 0.0659(14) Uani 1 1 d . . . . .
F9 F 0.3939(3) 0.8936(3) 1.0340(3) 0.0615(13) Uani 1 1 d . . . . .
F13 F 0.8495(3) 0.7051(3) 0.9506(3) 0.0637(14) Uani 1 1 d . . . . .
F7 F -0.3064(3) 0.6868(3) 0.0752(3) 0.0709(15) Uani 1 1 d . . . . .
O14 O 0.8316(3) 0.9935(3) 0.6124(3) 0.0495(13) Uani 1 1 d . . . . .
O3 O 0.3475(3) 0.9256(3) 0.4234(3) 0.0439(12) Uani 1 1 d . . . . .
F14 F 0.9963(3) 0.9197(3) 1.0717(3) 0.0697(14) Uani 1 1 d . . . . .
F11 F 0.7494(3) 0.8147(3) 0.9968(3) 0.0752(17) Uani 1 1 d . . . . .
O6 O 0.1773(3) 0.5517(3) 0.4069(3) 0.0414(11) Uani 1 1 d . . . . .
O11 O 0.6444(3) 0.5366(3) 0.5715(3) 0.0475(13) Uani 1 1 d . . . . .
O15 O 1.1360(3) 0.9308(3) 0.5051(3) 0.0492(13) Uani 1 1 d . . . . .
F5 F 0.1289(3) 0.8307(3) 0.0653(3) 0.0685(15) Uani 1 1 d . . . . .
F16 F 1.1681(3) 0.5903(3) 0.7959(3) 0.0662(14) Uani 1 1 d . . . . .
O12 O 0.7551(3) 0.5983(3) 0.5998(3) 0.0477(13) Uani 1 1 d . . . . .
O1 O 0.6853(3) 0.9316(3) 0.4848(3) 0.0534(14) Uani 1 1 d . . . . .
F3 F 0.3110(3) 0.3737(3) 0.1950(3) 0.0683(15) Uani 1 1 d . . . . .
O4 O 0.2458(3) 0.8495(3) 0.3844(3) 0.0507(13) Uani 1 1 d . . . . .
O7 O -0.1487(3) 0.5125(4) 0.4651(3) 0.0613(17) Uani 1 1 d . . . . .
N7 N 0.5777(3) 0.7153(3) 0.3017(3) 0.0422(14) Uani 1 1 d . . . . .
O5 O 0.2578(3) 0.5565(4) 0.3280(3) 0.0564(15) Uani 1 1 d . . . . .
N3 N -0.0822(3) 0.5693(3) 0.1053(3) 0.0402(14) Uani 1 1 d . . . . .
F4 F 0.2783(3) 0.5383(3) 0.0662(3) 0.0738(15) Uani 1 1 d . . . . .
N1 N -0.1033(3) 0.6158(4) 0.2622(3) 0.0414(14) Uani 1 1 d . . . . .
F15 F 1.3009(3) 0.8215(3) 0.8857(4) 0.0823(18) Uani 1 1 d . . . . .
N16 N 0.4649(3) 0.7778(3) 0.7445(3) 0.0412(14) Uani 1 1 d . . . . .
N10 N 1.0719(3) 0.8268(3) 0.7051(3) 0.0386(14) Uani 1 1 d . . . . .
N11 N 1.1157(3) 0.9101(3) 0.8401(3) 0.0432(15) Uani 1 1 d . . . . .
O9 O 0.3260(3) 0.6141(3) 0.5373(3) 0.0587(15) Uani 1 1 d . . . . .
N6 N 0.4347(3) 0.6944(3) 0.3044(3) 0.0432(15) Uani 1 1 d . . . . .
F8 F -0.1964(3) 0.8774(3) 0.2546(3) 0.0774(16) Uani 1 1 d . . . . .
N14 N 0.6037(3) 0.7682(3) 0.7358(3) 0.0365(13) Uani 1 1 d . . . . .
O8 O -0.2557(3) 0.5322(4) 0.4335(3) 0.0581(15) Uani 1 1 d . . . . .
N4 N -0.0230(4) 0.7563(4) 0.2553(3) 0.0470(16) Uani 1 1 d . . . . .
N8 N 0.5243(3) 0.5731(3) 0.3192(4) 0.0461(16) Uani 1 1 d . . . . .
N12 N 0.9581(3) 0.7324(3) 0.7735(4) 0.0447(15) Uani 1 1 d . . . . .
O16 O 1.2388(3) 0.9065(4) 0.5416(3) 0.0603(16) Uani 1 1 d . . . . .
N9 N 0.9605(4) 0.8809(4) 0.7646(3) 0.0460(15) Uani 1 1 d . . . . .
O13 O 0.7428(3) 0.9587(5) 0.6713(4) 0.078(2) Uani 1 1 d . . . . .
O2 O 0.7831(3) 0.8931(4) 0.4382(4) 0.075(2) Uani 1 1 d . . . . .
N13 N 0.5560(4) 0.7528(4) 0.8648(3) 0.0468(15) Uani 1 1 d . . . . .
N15 N 0.5542(3) 0.9234(3) 0.7770(3) 0.0415(14) Uani 1 1 d . . . . .
C41 C 1.0397(4) 0.8702(4) 0.6726(4) 0.0374(16) Uani 1 1 d . . . . .
O10 O 0.2381(3) 0.6603(4) 0.6024(4) 0.0720(19) Uani 1 1 d . . . . .
C7 C 0.4698(4) 0.7600(4) 0.3431(4) 0.0376(16) Uani 1 1 d . . . . .
C95 C 0.4096(4) 0.9807(4) 0.9706(4) 0.0403(16) Uani 1 1 d . . . . .
H95 H 0.380093 1.009658 0.999661 0.048 Uiso 1 1 calc R U . . .
C126 C -0.1336(4) 0.7068(4) 0.1652(4) 0.0403(16) Uani 1 1 d . . . . .
N2 N 0.0307(3) 0.6093(3) 0.2253(3) 0.0448(15) Uani 1 1 d . . . . .
C116 C 0.0511(4) 0.7543(4) 0.1148(4) 0.0472(19) Uani 1 1 d . . . . .
H116 H 0.062729 0.788539 0.157731 0.057 Uiso 1 1 calc R U . . .
C79 C 0.6759(4) 0.7654(4) 0.7355(4) 0.0432(17) Uani 1 1 d . . . . .
H79 H 0.707846 0.802832 0.766424 0.052 Uiso 1 1 calc R U . . .
C58 C 0.9914(4) 0.8250(4) 0.8926(4) 0.0379(16) Uani 1 1 d . . . . .
C97 C 0.4834(3) 0.9609(4) 0.8729(3) 0.0357(15) Uani 1 1 d . . . . .
C42 C 1.0691(4) 0.8930(4) 0.6187(4) 0.0400(16) Uani 1 1 d . . . . .
H42 H 1.045041 0.922394 0.596795 0.048 Uiso 1 1 calc R U . . .
C57 C 1.1104(4) 0.7679(4) 0.8229(4) 0.0401(16) Uani 1 1 d . . . . .
C44 C 1.1644(4) 0.8238(5) 0.6271(4) 0.0489(19) Uani 1 1 d . . . . .
H44 H 1.207707 0.806646 0.611737 0.059 Uiso 1 1 calc R U . . .
C94 C 0.4229(4) 0.9150(4) 0.9798(4) 0.0457(18) Uani 1 1 d . . . . .
C103 C 0.1976(4) 0.5602(4) 0.3487(4) 0.0385(16) Uani 1 1 d . . . . .
C63 C 0.9346(4) 0.7666(4) 0.8903(4) 0.0430(17) Uani 1 1 d . . . . .
C73 C 0.4312(4) 0.6872(4) 0.6390(4) 0.0414(17) Uani 1 1 d . . . . .
H73 H 0.444504 0.652679 0.600870 0.050 Uiso 1 1 calc R U . . .
C75 C 0.5599(4) 0.7164(4) 0.6888(4) 0.0361(15) Uani 1 1 d . . . . .
C23 C 0.4185(4) 0.5465(4) 0.1973(4) 0.0471(18) Uani 1 1 d . . . . .
F2 F 0.6799(4) 0.4340(4) 0.2421(5) 0.122(3) Uani 1 1 d . . . . .
C22 C 0.3935(4) 0.4826(4) 0.2153(4) 0.0443(17) Uani 1 1 d . . . . .
H22 H 0.417418 0.469830 0.251493 0.053 Uiso 1 1 calc R U . . .
C105 C 0.1530(4) 0.5907(4) 0.2412(4) 0.0432(17) Uani 1 1 d . . . . .
H105 H 0.200054 0.589891 0.225082 0.052 Uiso 1 1 calc R U . . .
C45 C 1.1312(4) 0.8017(4) 0.6783(4) 0.0418(17) Uani 1 1 d . . . . .
H45 H 1.150641 0.766618 0.696453 0.050 Uiso 1 1 calc R U . . .
C39 C 0.9723(4) 0.8918(4) 0.7015(4) 0.0376(16) Uani 1 1 d . . . . .
C74 C 0.4826(4) 0.7258(4) 0.6899(4) 0.0354(15) Uani 1 1 d . . . . .
C104 C 0.1376(4) 0.5734(4) 0.3033(4) 0.0381(16) Uani 1 1 d . . . . .
C87 C 0.6141(4) 0.7630(4) 0.9104(4) 0.0449(18) Uani 1 1 d . . . . .
C121 C -0.0622(4) 0.5735(4) 0.0421(4) 0.0434(17) Uani 1 1 d . . . . .
C82 C 0.6895(4) 0.9413(4) 0.8758(4) 0.0433(17) Uani 1 1 d . . . . .
H82 H 0.676385 0.973330 0.850004 0.052 Uiso 1 1 calc R U . . .
C40 C 0.9242(4) 0.9214(4) 0.6671(4) 0.0423(17) Uani 1 1 d . . . . .
H40 H 0.934411 0.930213 0.623978 0.051 Uiso 1 1 calc R U . . .
C125 C -0.1256(4) 0.5084(4) 0.1103(4) 0.0449(18) Uani 1 1 d . . . . .
H125 H -0.139664 0.504896 0.154196 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6958(4) 0.7767(4) 0.3435(4) 0.0496(19) Uani 1 1 d . . . . .
H2 H 0.746570 0.779883 0.340024 0.060 Uiso 1 1 calc R U . . .
C92 C 0.4946(3) 0.8925(4) 0.8832(4) 0.0348(15) Uani 1 1 d . . . . .
C115 C 0.0025(4) 0.6906(4) 0.1095(4) 0.0403(16) Uani 1 1 d . . . . .
C110 C -0.0868(4) 0.5611(4) 0.3548(4) 0.0453(18) Uani 1 1 d . . . . .
H110 H -0.055970 0.541485 0.381085 0.054 Uiso 1 1 calc R U . . .
C76 C 0.5848(4) 0.6587(4) 0.6452(4) 0.0386(16) Uani 1 1 d . . . . .
H76 H 0.552180 0.621921 0.614311 0.046 Uiso 1 1 calc R U . . .
C64 C 0.9157(4) 0.7163(4) 0.8236(4) 0.0434(17) Uani 1 1 d . . . . .
C78 C 0.7042(4) 0.7107(4) 0.6924(4) 0.0441(17) Uani 1 1 d . . . . .
H78 H 0.754945 0.710858 0.693567 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3136(4) 0.8635(4) 0.3926(4) 0.0427(17) Uani 1 1 d . . . . .
C127 C -0.1913(4) 0.6801(5) 0.1198(4) 0.0499(19) Uani 1 1 d . . . . .
H127 H -0.192151 0.634653 0.087374 0.060 Uiso 1 1 calc R U . . .
C114 C -0.1902(4) 0.5333(5) 0.4269(4) 0.0494(19) Uani 1 1 d . . . . .
C106 C 0.0991(4) 0.6087(4) 0.2039(4) 0.0399(16) Uani 1 1 d . . . . .
H106 H 0.109863 0.621097 0.162287 0.048 Uiso 1 1 calc R U . . .
C83 C 0.7528(4) 0.9584(4) 0.9136(4) 0.0471(19) Uani 1 1 d . . . . .
C52 C 1.1769(4) 0.8129(4) 0.8481(4) 0.0446(18) Uani 1 1 d . . . . .
C96 C 0.4413(4) 1.0024(4) 0.9170(4) 0.0418(17) Uani 1 1 d . . . . .
C111 C -0.1590(4) 0.5627(4) 0.3699(4) 0.0439(17) Uani 1 1 d . . . . .
C56 C 1.1083(4) 0.6931(4) 0.8068(4) 0.0427(17) Uani 1 1 d . . . . .
H56 H 1.064236 0.661411 0.790337 0.051 Uiso 1 1 calc R U . . .
O17 O 0.2309(4) 0.6897(4) 1.1409(4) 0.084(2) Uani 1 1 d . . . . .
C91 C 0.5075(4) 0.6925(4) 0.8541(4) 0.0436(17) Uani 1 1 d . . . . .
H91 H 0.469260 0.685301 0.820282 0.052 Uiso 1 1 calc R U . . .
C43 C 1.1342(4) 0.8727(5) 0.5966(4) 0.0455(18) Uani 1 1 d . . . . .
C36 C 0.8609(4) 0.9377(5) 0.6970(4) 0.0464(19) Uani 1 1 d . . . . .
C107 C 0.0670(4) 0.5698(4) 0.3209(4) 0.0374(15) Uani 1 1 d . . . . .
H107 H 0.054346 0.553542 0.360287 0.045 Uiso 1 1 calc R U . . .
C81 C 0.6428(4) 0.8762(4) 0.8744(3) 0.0356(15) Uani 1 1 d . . . . .
C8 C 0.4325(4) 0.8150(4) 0.3733(4) 0.0400(16) Uani 1 1 d . . . . .
H8 H 0.457658 0.860304 0.399770 0.048 Uiso 1 1 calc R U . . .
C102 C 0.5846(4) 0.9341(5) 0.7214(4) 0.0485(19) Uani 1 1 d . . . . .
H102 H 0.602305 0.893806 0.692890 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7173(5) 0.8889(5) 0.4421(5) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.3576(4) 0.8035(4) 0.3646(4) 0.0425(17) Uani 1 1 d . . . . .
C1 C 0.6497(4) 0.7206(4) 0.2998(5) 0.051(2) Uani 1 1 d . . . . .
H1 H 0.669509 0.684714 0.267590 0.061 Uiso 1 1 calc R U . . .
C120 C -0.0133(4) 0.6409(4) 0.0444(4) 0.0404(16) Uani 1 1 d . . . . .
C118 C 0.0708(4) 0.7202(5) -0.0062(4) 0.051(2) Uani 1 1 d . . . . .
H118 H 0.095376 0.729491 -0.044246 0.061 Uiso 1 1 calc R U . . .
C62 C 0.9020(4) 0.7626(4) 0.9509(4) 0.0462(19) Uani 1 1 d . . . . .
C35 C 0.8062(4) 0.9680(5) 0.6577(4) 0.051(2) Uani 1 1 d . . . . .
C93 C 0.4638(4) 0.8703(4) 0.9382(4) 0.0444(18) Uani 1 1 d . . . . .
H93 H 0.471058 0.825044 0.946682 0.053 Uiso 1 1 calc R U . . .
C117 C 0.0823(4) 0.7672(5) 0.0575(5) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.6681(4) 0.8278(4) 0.3920(4) 0.0449(18) Uani 1 1 d . . . . .
C128 C -0.2490(4) 0.7178(5) 0.1199(5) 0.055(2) Uani 1 1 d . . . . .
C112 C -0.2020(4) 0.5899(4) 0.3280(4) 0.0442(18) Uani 1 1 d . . . . .
H112 H -0.251724 0.590553 0.335612 0.053 Uiso 1 1 calc R U . . .
C113 C -0.1725(4) 0.6157(4) 0.2761(4) 0.0426(17) Uani 1 1 d . . . . .
H113 H -0.202691 0.634370 0.248556 0.051 Uiso 1 1 calc R U . . .
C69 C 0.3957(4) 0.7879(5) 0.7477(5) 0.053(2) Uani 1 1 d . . . . .
H69 H 0.382968 0.823358 0.785333 0.064 Uiso 1 1 calc R U . . .
C71 C 0.3594(4) 0.6991(4) 0.6440(4) 0.0445(18) Uani 1 1 d . . . . .
C59 C 1.0117(4) 0.8767(5) 0.9553(4) 0.0481(19) Uani 1 1 d . . . . .
H59 H 1.049527 0.916393 0.958328 0.058 Uiso 1 1 calc R U . . .
C80 C 0.6876(4) 0.5917(4) 0.6023(4) 0.0438(17) Uani 1 1 d . . . . .
C5 C 0.5934(4) 0.8227(4) 0.3931(4) 0.0425(17) Uani 1 1 d . . . . .
H5 H 0.572477 0.857690 0.425365 0.051 Uiso 1 1 calc R U . . .
C77 C 0.6589(4) 0.6553(4) 0.6471(4) 0.0390(16) Uani 1 1 d . . . . .
C6 C 0.5500(4) 0.7667(4) 0.3474(4) 0.0416(17) Uani 1 1 d . . . . .
C122 C -0.0883(4) 0.5179(5) -0.0148(4) 0.0479(19) Uani 1 1 d . . . . .
H122 H -0.075522 0.522373 -0.058776 0.057 Uiso 1 1 calc R U . . .
C101 C 0.5927(4) 0.9977(5) 0.7015(4) 0.050(2) Uani 1 1 d . . . . .
H101 H 0.619035 1.003432 0.663314 0.060 Uiso 1 1 calc R U . . .
C131 C -0.1332(5) 0.7780(4) 0.2117(5) 0.053(2) Uani 1 1 d . . . . .
C34 C 0.4950(5) 0.5821(5) 0.3785(5) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.458169 0.611895 0.387759 0.066 Uiso 1 1 calc R U . . .
C86 C 0.6632(4) 0.8322(4) 0.9153(4) 0.0421(17) Uani 1 1 d . . . . .
C18 C 0.3803(4) 0.5659(4) 0.1454(4) 0.0485(19) Uani 1 1 d . . . . .
N17 N 0.2446(4) 0.8145(5) 1.1732(5) 0.071(2) Uani 1 1 d . . . . .
C46 C 1.1721(4) 0.9046(4) 0.5438(4) 0.0460(18) Uani 1 1 d . . . . .
C51 C 1.1786(4) 0.8930(5) 0.8581(4) 0.0465(19) Uani 1 1 d . . . . .
C61 C 0.9208(5) 0.8128(5) 1.0119(4) 0.056(2) Uani 1 1 d . . . . .
H61 H 0.897097 0.809355 1.052053 0.067 Uiso 1 1 calc R U . . .
C98 C 0.5192(4) 0.9782(5) 0.8145(4) 0.0455(18) Uani 1 1 d . . . . .
F1 F 0.6676(6) 0.5174(4) 0.0455(5) 0.166(5) Uani 1 1 d . . . . .
C60 C 0.9760(4) 0.8687(5) 1.0117(5) 0.055(2) Uani 1 1 d . . . . .
C47 C 1.1077(5) 0.9785(4) 0.8430(4) 0.0500(19) Uani 1 1 d . . . . .
H47 H 1.062274 0.988918 0.829602 0.060 Uiso 1 1 calc R U . . .
C109 C -0.0604(4) 0.5882(4) 0.3014(4) 0.0400(17) Uani 1 1 d . . . . .
C37 C 0.8484(4) 0.9250(5) 0.7602(4) 0.0501(19) Uani 1 1 d . . . . .
H37 H 0.805110 0.935635 0.781195 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3332(5) 0.4373(5) 0.1797(5) 0.058(2) Uani 1 1 d . . . . .
C53 C 1.2368(4) 0.7789(5) 0.8585(5) 0.056(2) Uani 1 1 d . . . . .
C136 C 0.0407(5) 0.7748(5) 0.2950(4) 0.057(2) Uani 1 1 d . . . . .
H136 H 0.072727 0.740142 0.292075 0.068 Uiso 1 1 calc R U . . .
C65 C 0.8595(4) 0.6574(5) 0.8080(5) 0.055(2) Uani 1 1 d . . . . .
H65 H 0.830168 0.646057 0.842602 0.065 Uiso 1 1 calc R U . . .
C108 C 0.0138(4) 0.5889(4) 0.2834(4) 0.0429(17) Uani 1 1 d . . . . .
C70 C 0.3430(4) 0.7501(5) 0.7000(5) 0.055(2) Uani 1 1 d . . . . .
H70 H 0.294630 0.758974 0.705156 0.065 Uiso 1 1 calc R U . . .
C72 C 0.3021(4) 0.6549(5) 0.5904(5) 0.054(2) Uani 1 1 d . . . . .
C24 C 0.5725(5) 0.5645(4) 0.1985(5) 0.056(2) Uani 1 1 d . . . . .
C132 C -0.0697(5) 0.8040(5) 0.2597(5) 0.053(2) Uani 1 1 d . . . . .
C90 C 0.5100(5) 0.6406(4) 0.8895(4) 0.053(2) Uani 1 1 d . . . . .
H90 H 0.473215 0.599271 0.882041 0.063 Uiso 1 1 calc R U . . .
C68 C 0.9460(4) 0.6901(4) 0.7102(4) 0.0471(18) Uani 1 1 d . . . . .
H68 H 0.976259 0.701457 0.676250 0.057 Uiso 1 1 calc R U . . .
C48 C 1.1656(5) 1.0357(5) 0.8656(5) 0.057(2) Uani 1 1 d . . . . .
H48 H 1.159483 1.085097 0.869927 0.068 Uiso 1 1 calc R U . . .
C67 C 0.8920(4) 0.6310(5) 0.6913(5) 0.058(2) Uani 1 1 d . . . . .
H67 H 0.885344 0.601572 0.645868 0.069 Uiso 1 1 calc R U . . .
C54 C 1.2346(4) 0.7056(6) 0.8425(5) 0.061(2) Uani 1 1 d . . . . .
H54 H 1.275689 0.684181 0.850355 0.073 Uiso 1 1 calc R U . . .
C20 C 0.2946(4) 0.4547(5) 0.1298(5) 0.056(2) Uani 1 1 d . . . . .
H20 H 0.252624 0.423480 0.106873 0.068 Uiso 1 1 calc R U . . .
C119 C 0.0214(4) 0.6591(5) -0.0109(4) 0.0482(19) Uani 1 1 d . . . . .
C124 C -0.1507(4) 0.4506(5) 0.0548(4) 0.0487(19) Uani 1 1 d . . . . .
H124 H -0.180137 0.408022 0.060607 0.058 Uiso 1 1 calc R U . . .
C66 C 0.8473(5) 0.6158(5) 0.7418(5) 0.062(2) Uani 1 1 d . . . . .
H66 H 0.808135 0.576612 0.730340 0.075 Uiso 1 1 calc R U . . .
C135 C 0.0587(6) 0.8434(5) 0.3391(5) 0.066(3) Uani 1 1 d . . . . .
H135 H 0.103499 0.856134 0.365336 0.079 Uiso 1 1 calc R U . . .
C49 C 1.2310(5) 1.0180(5) 0.8813(5) 0.064(3) Uani 1 1 d . . . . .
H49 H 1.271774 1.055398 0.893909 0.077 Uiso 1 1 calc R U . . .
C84 C 0.7752(4) 0.9170(5) 0.9530(4) 0.056(2) Uani 1 1 d . . . . .
H84 H 0.820724 0.929888 0.977891 0.067 Uiso 1 1 calc R U . . .
N5 N 0.4750(5) 0.6674(4) 0.1692(4) 0.063(2) Uani 1 1 d . . . . .
C10 C 0.3231(5) 0.7357(5) 0.3281(5) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.271841 0.725862 0.322776 0.072 Uiso 1 1 calc R U . . .
C85 C 0.7289(4) 0.8559(5) 0.9550(4) 0.054(2) Uani 1 1 d . . . . .
C88 C 0.6206(5) 0.7116(5) 0.9476(5) 0.061(2) Uani 1 1 d . . . . .
H88 H 0.660520 0.718957 0.979581 0.073 Uiso 1 1 calc R U . . .
C38 C 0.8987(4) 0.8968(5) 0.7929(4) 0.050(2) Uani 1 1 d . . . . .
H38 H 0.889538 0.888393 0.836374 0.060 Uiso 1 1 calc R U . . .
C133 C -0.0528(6) 0.8730(5) 0.3059(5) 0.068(3) Uani 1 1 d . . . . .
H133 H -0.086485 0.906328 0.310077 0.081 Uiso 1 1 calc R U . . .
C129 C -0.2522(5) 0.7831(5) 0.1634(5) 0.059(2) Uani 1 1 d . . . . .
H129 H -0.292619 0.807717 0.162328 0.071 Uiso 1 1 calc R U . . .
C99 C 0.5238(5) 1.0443(5) 0.7971(5) 0.055(2) Uani 1 1 d . . . . .
H99 H 0.502250 1.083017 0.823649 0.066 Uiso 1 1 calc R U . . .
C130 C -0.1934(5) 0.8124(5) 0.2096(5) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.4912(7) 0.7551(5) 0.1005(6) 0.077(3) Uani 1 1 d . . . . .
H14 H 0.517848 0.797575 0.091580 0.092 Uiso 1 1 calc R U . . .
C55 C 1.1715(5) 0.6643(5) 0.8148(5) 0.056(2) Uani 1 1 d . . . . .
C31 C 0.6000(5) 0.4944(5) 0.3531(7) 0.075(3) Uani 1 1 d . . . . .
H31 H 0.635950 0.463662 0.343385 0.090 Uiso 1 1 calc R U . . .
C89 C 0.5695(5) 0.6502(5) 0.9380(5) 0.060(2) Uani 1 1 d . . . . .
H89 H 0.573567 0.614890 0.963027 0.072 Uiso 1 1 calc R U . . .
C123 C -0.1321(4) 0.4566(5) -0.0084(5) 0.053(2) Uani 1 1 d . . . . .
H123 H -0.149469 0.418546 -0.047537 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5759(4) 0.5280(4) 0.3050(5) 0.054(2) Uani 1 1 d . . . . .
C29 C 0.6025(4) 0.5220(4) 0.2363(6) 0.063(3) Uani 1 1 d . . . . .
C50 C 1.2387(4) 0.9485(5) 0.8792(5) 0.057(2) Uani 1 1 d . . . . .
H50 H 1.283937 0.937063 0.891623 0.069 Uiso 1 1 calc R U . . .
C28 C 0.6524(6) 0.4777(6) 0.2067(8) 0.088(4) Uani 1 1 d . . . . .
C19 C 0.3188(5) 0.5182(6) 0.1144(5) 0.059(2) Uani 1 1 d . . . . .
C13 C 0.5134(7) 0.7296(5) 0.1561(5) 0.076(3) Uani 1 1 d . . . . .
H13 H 0.554677 0.755132 0.184580 0.091 Uiso 1 1 calc R U . . .
C33 C 0.5166(6) 0.5493(5) 0.4272(6) 0.069(3) Uani 1 1 d . . . . .
H33 H 0.493898 0.556118 0.469126 0.083 Uiso 1 1 calc R U . . .
C11 C 0.3627(4) 0.6834(5) 0.3001(5) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.338119 0.636700 0.276304 0.072 Uiso 1 1 calc R U . . .
C16 C 0.3918(6) 0.6574(5) 0.0714(5) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.350157 0.632440 0.043097 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4313(6) 0.7188(6) 0.0590(6) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.417115 0.736224 0.021494 0.091 Uiso 1 1 calc R U . . .
C32 C 0.5696(6) 0.5077(6) 0.4163(7) 0.086(4) Uani 1 1 d . . . . .
H32 H 0.585993 0.487564 0.451196 0.103 Uiso 1 1 calc R U . . .
C17 C 0.4143(5) 0.6327(5) 0.1263(5) 0.057(2) Uani 1 1 d . . . . .
C138 C 0.2210(6) 0.7488(6) 1.1813(6) 0.074(3) Uani 1 1 d . . . . .
H138 H 0.194741 0.745812 1.220202 0.088 Uiso 1 1 calc R U . . .
C139 C 0.2237(7) 0.8799(6) 1.2217(6) 0.085(3) Uani 1 1 d . . . . .
H13A H 0.192360 0.863985 1.254863 0.127 Uiso 1 1 calc R U . . .
H13B H 0.197692 0.906930 1.196277 0.127 Uiso 1 1 calc R U . . .
H13C H 0.267159 0.911557 1.245538 0.127 Uiso 1 1 calc R U . . .
C134 C 0.0111(6) 0.8935(6) 0.3450(5) 0.072(3) Uani 1 1 d . . . . .
H134 H 0.022430 0.940696 0.375291 0.087 Uiso 1 1 calc R U . . .
C100 C 0.5606(5) 1.0531(5) 0.7400(5) 0.060(2) Uani 1 1 d . . . . .
H100 H 0.563516 1.098107 0.727566 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5955(7) 0.5621(5) 0.1330(6) 0.085(4) Uani 1 1 d . . . . .
H25 H 0.576014 0.589432 0.105646 0.102 Uiso 1 1 calc R U . . .
C137 C 0.2883(5) 0.8248(7) 1.1185(6) 0.082(3) Uani 1 1 d . . . . .
H13D H 0.339398 0.829306 1.132903 0.124 Uiso 1 1 calc R U . . .
H13E H 0.279691 0.869393 1.105983 0.124 Uiso 1 1 calc R U . . .
H13F H 0.275723 0.782830 1.079023 0.124 Uiso 1 1 calc R U . . .
C27 C 0.6753(7) 0.4755(8) 0.1436(11) 0.125(7) Uani 1 1 d . . . . .
H27 H 0.709204 0.445062 0.124375 0.150 Uiso 1 1 calc R U . . .
C26 C 0.6472(9) 0.5189(7) 0.1090(9) 0.114(6) Uani 1 1 d . . . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
N14 Ir1 N16 77.1(2) . . ?
N13 Ir1 N16 96.1(3) . . ?
N13 Ir1 N14 86.0(2) . . ?
N15 Ir1 N16 90.6(2) . . ?
N15 Ir1 N14 99.2(2) . . ?
N15 Ir1 N13 172.4(3) . . ?
C92 Ir1 N16 97.1(3) . . ?
C92 Ir1 N14 174.2(2) . . ?
C92 Ir1 N13 94.9(3) . . ?
C92 Ir1 N15 80.5(3) . . ?
C81 Ir1 N16 172.0(3) . . ?
C81 Ir1 N14 95.4(3) . . ?
C81 Ir1 N13 80.3(3) . . ?
C81 Ir1 N15 93.6(3) . . ?
C81 Ir1 C92 90.4(3) . . ?
N10 Ir2 N9 77.1(2) . . ?
N11 Ir2 N10 85.2(2) . . ?
N11 Ir2 N9 97.7(3) . . ?
N12 Ir2 N10 99.3(3) . . ?
N12 Ir2 N11 173.4(3) . . ?
N12 Ir2 N9 88.0(3) . . ?
C58 Ir2 N10 174.6(2) . . ?
C58 Ir2 N11 95.0(3) . . ?
C58 Ir2 N12 80.9(3) . . ?
C58 Ir2 N9 97.5(3) . . ?
C57 Ir2 N10 93.5(3) . . ?
C57 Ir2 N11 81.1(3) . . ?
C57 Ir2 N12 93.8(3) . . ?
C57 Ir2 N9 170.6(3) . . ?
C57 Ir2 C58 91.9(3) . . ?
N3 Ir3 N1 97.5(2) . . ?
N3 Ir3 N4 171.7(2) . . ?
N3 Ir3 N2 94.1(2) . . ?
N4 Ir3 N1 88.2(2) . . ?
N4 Ir3 N2 93.1(3) . . ?
C126 Ir3 N3 92.7(3) . . ?
C126 Ir3 N1 93.5(3) . . ?
C126 Ir3 N4 80.9(3) . . ?
C126 Ir3 N2 168.5(3) . . ?
C126 Ir3 C115 90.1(3) . . ?
N2 Ir3 N1 76.4(2) . . ?
C115 Ir3 N3 79.8(3) . . ?
C115 Ir3 N1 175.6(3) . . ?
C115 Ir3 N4 94.9(3) . . ?
C115 Ir3 N2 100.2(3) . . ?
N6 Ir4 N7 77.2(2) . . ?
N8 Ir4 N7 86.7(2) . . ?
N8 Ir4 N6 97.0(3) . . ?
C23 Ir4 N7 172.8(3) . . ?
C23 Ir4 N6 95.7(3) . . ?
C23 Ir4 N8 95.6(3) . . ?
C24 Ir4 N7 97.1(3) . . ?
C24 Ir4 N6 173.9(3) . . ?
C24 Ir4 N8 80.2(4) . . ?
C24 Ir4 C23 90.0(3) . . ?
C24 Ir4 N5 97.6(4) . . ?
N5 Ir4 N7 97.9(3) . . ?
N5 Ir4 N6 85.6(3) . . ?
N5 Ir4 N8 175.1(3) . . ?
N5 Ir4 C23 80.0(3) . . ?
O14 Cd1 O3 125.5(2) . 2_676 ?
O14 Cd1 O15 86.25(19) . 2_776 ?
O14 Cd1 O1 109.5(2) . . ?
O14 Cd1 O4 98.7(2) . 2_676 ?
O14 Cd1 O16 140.9(2) . 2_776 ?
O14 Cd1 C12 115.4(2) . 2_676 ?
O14 Cd1 C46 113.8(2) . 2_776 ?
O3 Cd1 O15 134.53(18) 2_676 2_776 ?
O3 Cd1 O4 55.36(18) 2_676 2_676 ?
O3 Cd1 O16 86.22(19) 2_676 2_776 ?
O3 Cd1 C12 27.8(2) 2_676 2_676 ?
O3 Cd1 C46 111.1(2) 2_676 2_776 ?
O15 Cd1 O4 92.0(2) 2_776 2_676 ?
O15 Cd1 O16 54.88(19) 2_776 2_776 ?
O15 Cd1 C12 113.7(2) 2_776 2_676 ?
O15 Cd1 C46 27.6(2) 2_776 2_776 ?
O1 Cd1 O3 84.4(2) . 2_676 ?
O1 Cd1 O15 117.7(2) . 2_776 ?
O1 Cd1 O4 139.5(2) . 2_676 ?
O1 Cd1 O16 94.4(2) . 2_776 ?
O1 Cd1 C12 111.9(2) . 2_676 ?
O1 Cd1 C46 107.2(2) . 2_776 ?
O4 Cd1 C12 27.6(2) 2_676 2_676 ?
O4 Cd1 C46 86.1(2) 2_676 2_776 ?
O16 Cd1 O4 80.2(2) 2_776 2_676 ?
O16 Cd1 C12 81.1(2) 2_776 2_676 ?
O16 Cd1 C46 27.3(2) 2_776 2_776 ?
C12 Cd1 C46 98.3(2) 2_676 2_776 ?
O6 Cd2 O11 121.29(19) . 2_666 ?
O6 Cd2 O12 92.06(19) . 2_666 ?
O6 Cd2 O7 86.01(18) . 2_566 ?
O6 Cd2 O9 112.7(2) . . ?
O6 Cd2 O8 140.61(18) . 2_566 ?
O6 Cd2 C114 113.6(2) . 2_566 ?
O6 Cd2 C80 108.2(2) . 2_666 ?
O11 Cd2 O7 136.3(2) 2_666 2_566 ?
O11 Cd2 C114 114.6(2) 2_666 2_566 ?
O11 Cd2 C80 27.6(2) 2_666 2_666 ?
O12 Cd2 O11 55.33(17) 2_666 2_666 ?
O12 Cd2 O7 93.9(2) 2_666 2_566 ?
O12 Cd2 C114 91.8(2) 2_666 2_566 ?
O12 Cd2 C80 27.8(2) 2_666 2_666 ?
O7 Cd2 C114 27.6(2) 2_566 2_566 ?
O7 Cd2 C80 116.7(2) 2_566 2_666 ?
O9 Cd2 O11 90.9(2) . 2_666 ?
O9 Cd2 O12 145.8(2) . 2_666 ?
O9 Cd2 O7 110.3(2) . 2_566 ?
O9 Cd2 O8 86.4(2) . 2_566 ?
O9 Cd2 C114 98.7(2) . 2_566 ?
O9 Cd2 C80 118.4(2) . 2_666 ?
O8 Cd2 O11 90.9(2) 2_566 2_666 ?
O8 Cd2 O12 88.7(2) 2_566 2_666 ?
O8 Cd2 O7 54.67(18) 2_566 2_566 ?
O8 Cd2 C114 27.1(2) 2_566 2_566 ?
O8 Cd2 C80 89.9(2) 2_566 2_666 ?
C80 Cd2 C114 104.8(2) 2_666 2_566 ?
C35 O14 Cd1 118.5(5) . . ?
C12 O3 Cd1 92.8(4) . 2_676 ?
C103 O6 Cd2 118.5(4) . . ?
C80 O11 Cd2 88.7(5) . 2_666 ?
C46 O15 Cd1 92.0(4) . 2_776 ?
C80 O12 Cd2 91.3(5) . 2_666 ?
C4 O1 Cd1 113.0(5) . . ?
C12 O4 Cd1 88.3(5) . 2_676 ?
C114 O7 Cd2 88.1(5) . 2_566 ?
C1 N7 Ir4 125.5(5) . . ?
C1 N7 C6 118.6(7) . . ?
C6 N7 Ir4 115.5(5) . . ?
C121 N3 Ir3 117.9(5) . . ?
C125 N3 Ir3 124.3(5) . . ?
C125 N3 C121 117.7(7) . . ?
C113 N1 Ir3 126.4(5) . . ?
C113 N1 C109 118.3(6) . . ?
C109 N1 Ir3 115.4(5) . . ?
C74 N16 Ir1 115.2(4) . . ?
C69 N16 Ir1 127.2(6) . . ?
C69 N16 C74 117.6(7) . . ?
C41 N10 Ir2 115.5(5) . . ?
C45 N10 Ir2 126.4(5) . . ?
C45 N10 C41 117.1(6) . . ?
C51 N11 Ir2 115.8(5) . . ?
C47 N11 Ir2 122.5(5) . . ?
C47 N11 C51 121.5(7) . . ?
C72 O9 Cd2 119.6(5) . . ?
C7 N6 Ir4 115.7(5) . . ?
C11 N6 Ir4 125.7(6) . . ?
C11 N6 C7 118.1(7) . . ?
C79 N14 Ir1 125.1(5) . . ?
C75 N14 Ir1 116.4(4) . . ?
C75 N14 C79 117.5(6) . . ?
C114 O8 Cd2 92.9(5) . 2_566 ?
C136 N4 Ir3 123.1(6) . . ?
C132 N4 Ir3 116.4(6) . . ?
C132 N4 C136 120.5(8) . . ?
C34 N8 Ir4 124.4(6) . . ?
C34 N8 C30 119.2(8) . . ?
C30 N8 Ir4 116.3(6) . . ?
C64 N12 Ir2 116.2(5) . . ?
C68 N12 Ir2 124.6(5) . . ?
C68 N12 C64 119.2(6) . . ?
C46 O16 Cd1 90.7(5) . 2_776 ?
C39 N9 Ir2 115.7(5) . . ?
C38 N9 Ir2 124.9(5) . . ?
C38 N9 C39 118.6(6) . . ?
C87 N13 Ir1 115.7(5) . . ?
C91 N13 Ir1 124.2(5) . . ?
C91 N13 C87 120.0(6) . . ?
C102 N15 Ir1 126.7(6) . . ?
C102 N15 C98 117.9(7) . . ?
C98 N15 Ir1 115.3(5) . . ?
N10 C41 C42 122.4(6) . . ?
N10 C41 C39 114.5(6) . . ?
C42 C41 C39 123.1(6) . . ?
N6 C7 C8 121.3(7) . . ?
N6 C7 C6 114.6(6) . . ?
C8 C7 C6 124.0(7) . . ?
C94 C95 H95 121.9 . . ?
C94 C95 C96 116.3(7) . . ?
C96 C95 H95 121.9 . . ?
C127 C126 Ir3 129.1(6) . . ?
C127 C126 C131 117.4(7) . . ?
C131 C126 Ir3 113.2(6) . . ?
C106 N2 Ir3 124.9(5) . . ?
C108 N2 Ir3 114.5(5) . . ?
C108 N2 C106 119.7(6) . . ?
C115 C116 H116 120.3 . . ?
C117 C116 H116 120.3 . . ?
C117 C116 C115 119.4(8) . . ?
N14 C79 H79 118.7 . . ?
N14 C79 C78 122.6(7) . . ?
C78 C79 H79 118.7 . . ?
C63 C58 Ir2 113.6(5) . . ?
C59 C58 Ir2 127.7(5) . . ?
C59 C58 C63 118.7(7) . . ?
C92 C97 C98 113.2(7) . . ?
C96 C97 C92 118.8(6) . . ?
C96 C97 C98 128.0(7) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(7) . . ?
C43 C42 H42 120.3 . . ?
C52 C57 Ir2 113.6(6) . . ?
C56 C57 Ir2 127.4(6) . . ?
C56 C57 C52 118.3(7) . . ?
C45 C44 H44 120.3 . . ?
C45 C44 C43 119.4(7) . . ?
C43 C44 H44 120.3 . . ?
F9 C94 C95 117.2(7) . . ?
F9 C94 C93 118.8(7) . . ?
C95 C94 C93 124.0(7) . . ?
O6 C103 C104 113.9(6) . . ?
O5 C103 O6 126.1(7) . . ?
O5 C103 C104 120.0(7) . . ?
C58 C63 C64 115.7(6) . . ?
C62 C63 C58 118.1(7) . . ?
C62 C63 C64 126.2(7) . . ?
C74 C73 H73 120.2 . . ?
C74 C73 C71 119.6(7) . . ?
C71 C73 H73 120.2 . . ?
N14 C75 C74 114.1(6) . . ?
N14 C75 C76 122.6(6) . . ?
C76 C75 C74 123.3(6) . . ?
C22 C23 Ir4 126.1(6) . . ?
C22 C23 C18 119.6(7) . . ?
C18 C23 Ir4 113.9(6) . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 119.0(8) . . ?
C21 C22 H22 120.5 . . ?
C104 C105 H105 120.3 . . ?
C106 C105 H105 120.3 . . ?
C106 C105 C104 119.4(7) . . ?
N10 C45 H45 118.3 . . ?
C44 C45 N10 123.4(7) . . ?
C44 C45 H45 118.3 . . ?
N9 C39 C41 115.4(6) . . ?
N9 C39 C40 122.1(7) . . ?
C40 C39 C41 122.5(7) . . ?
N16 C74 C73 121.2(6) . . ?
N16 C74 C75 115.6(6) . . ?
C73 C74 C75 123.2(7) . . ?
C105 C104 C103 120.5(6) . . ?
C107 C104 C103 122.3(6) . . ?
C107 C104 C105 117.2(6) . . ?
N13 C87 C86 112.9(6) . . ?
N13 C87 C88 119.9(7) . . ?
C88 C87 C86 127.2(7) . . ?
N3 C121 C120 111.9(7) . . ?
N3 C121 C122 120.5(7) . . ?
C122 C121 C120 127.7(7) . . ?
C83 C82 H82 119.9 . . ?
C83 C82 C81 120.3(7) . . ?
C81 C82 H82 119.9 . . ?
C39 C40 H40 120.7 . . ?
C36 C40 C39 118.6(7) . . ?
C36 C40 H40 120.7 . . ?
N3 C125 H125 118.3 . . ?
N3 C125 C124 123.4(7) . . ?
C124 C125 H125 118.3 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(7) . . ?
C97 C92 Ir1 116.0(5) . . ?
C93 C92 Ir1 125.4(5) . . ?
C93 C92 C97 118.6(6) . . ?
C116 C115 Ir3 127.7(6) . . ?
C116 C115 C120 118.5(7) . . ?
C120 C115 Ir3 113.8(5) . . ?
C111 C110 H110 120.2 . . ?
C109 C110 H110 120.2 . . ?
C109 C110 C111 119.6(7) . . ?
C75 C76 H76 120.5 . . ?
C75 C76 C77 119.1(7) . . ?
C77 C76 H76 120.5 . . ?
N12 C64 C63 113.6(6) . . ?
N12 C64 C65 120.3(8) . . ?
C65 C64 C63 126.1(7) . . ?
C79 C78 H78 120.1 . . ?
C79 C78 C77 119.8(7) . . ?
C77 C78 H78 120.1 . . ?
O3 C12 Cd1 59.5(4) . 2_676 ?
O3 C12 C9 117.7(7) . . ?
O4 C12 Cd1 64.1(4) . 2_676 ?
O4 C12 O3 123.3(7) . . ?
O4 C12 C9 119.0(7) . . ?
C9 C12 Cd1 174.5(5) . 2_676 ?
C126 C127 H127 119.4 . . ?
C126 C127 C128 121.2(8) . . ?
C128 C127 H127 119.4 . . ?
O7 C114 Cd2 64.3(4) . 2_566 ?
O7 C114 C111 118.7(7) . . ?
O8 C114 Cd2 60.0(4) . 2_566 ?
O8 C114 O7 124.3(8) . . ?
O8 C114 C111 117.0(7) . . ?
C111 C114 Cd2 176.9(5) . 2_566 ?
N2 C106 C105 121.6(7) . . ?
N2 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?
C82 C83 F12 118.8(8) . . ?
C82 C83 C84 123.9(7) . . ?
C84 C83 F12 117.3(7) . . ?
C57 C52 C51 116.5(7) . . ?
C53 C52 C57 118.2(7) . . ?
C53 C52 C51 125.2(7) . . ?
F10 C96 C95 116.1(7) . . ?
F10 C96 C97 120.6(7) . . ?
C95 C96 C97 123.3(7) . . ?
C110 C111 C114 121.5(7) . . ?
C112 C111 C110 117.4(7) . . ?
C112 C111 C114 121.1(7) . . ?
C57 C56 H56 120.3 . . ?
C57 C56 C55 119.4(7) . . ?
C55 C56 H56 120.3 . . ?
N13 C91 H91 118.5 . . ?
N13 C91 C90 123.0(8) . . ?
C90 C91 H91 118.5 . . ?
C42 C43 C44 117.8(7) . . ?
C42 C43 C46 120.3(7) . . ?
C44 C43 C46 121.9(7) . . ?
C40 C36 C35 118.7(7) . . ?
C37 C36 C40 119.0(7) . . ?
C37 C36 C35 122.3(7) . . ?
C104 C107 H107 118.7 . . ?
C104 C107 C108 122.5(7) . . ?
C108 C107 H107 118.7 . . ?
C82 C81 Ir1 127.1(5) . . ?
C86 C81 Ir1 114.9(5) . . ?
C86 C81 C82 117.8(6) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(7) . . ?
C9 C8 H8 120.4 . . ?
N15 C102 H102 117.1 . . ?
N15 C102 C101 125.8(9) . . ?
C101 C102 H102 117.1 . . ?
O1 C4 C3 115.2(7) . . ?
O2 C4 O1 125.8(8) . . ?
O2 C4 C3 119.0(8) . . ?
C8 C9 C12 121.9(7) . . ?
C10 C9 C12 119.7(7) . . ?
C10 C9 C8 118.4(8) . . ?
N7 C1 C2 122.0(8) . . ?
N7 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C115 C120 C121 116.3(7) . . ?
C119 C120 C121 125.9(7) . . ?
C119 C120 C115 117.7(7) . . ?
C117 C118 H118 122.5 . . ?
C119 C118 H118 122.5 . . ?
C119 C118 C117 115.1(7) . . ?
F13 C62 C63 119.2(8) . . ?
F13 C62 C61 117.2(7) . . ?
C61 C62 C63 123.6(7) . . ?
O14 C35 O13 127.9(7) . . ?
O14 C35 C36 114.1(7) . . ?
O13 C35 C36 117.7(8) . . ?
C94 C93 C92 119.0(7) . . ?
C94 C93 H93 120.5 . . ?
C92 C93 H93 120.5 . . ?
F5 C117 C116 117.2(8) . . ?
F5 C117 C118 118.1(7) . . ?
C118 C117 C116 124.7(8) . . ?
C2 C3 C4 121.3(7) . . ?
C2 C3 C5 118.0(7) . . ?
C5 C3 C4 120.7(8) . . ?
F7 C128 C127 118.4(9) . . ?
C129 C128 F7 118.0(8) . . ?
C129 C128 C127 123.6(8) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 C111 119.9(7) . . ?
C113 C112 H112 120.1 . . ?
N1 C113 C112 123.2(7) . . ?
N1 C113 H113 118.4 . . ?
C112 C113 H113 118.4 . . ?
N16 C69 H69 118.3 . . ?
N16 C69 C70 123.4(8) . . ?
C70 C69 H69 118.3 . . ?
C73 C71 C72 120.2(7) . . ?
C70 C71 C73 117.9(7) . . ?
C70 C71 C72 121.9(7) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 118.9(8) . . ?
C60 C59 H59 120.5 . . ?
O11 C80 Cd2 63.8(4) . 2_666 ?
O11 C80 O12 124.7(7) . . ?
O11 C80 C77 119.3(7) . . ?
O12 C80 Cd2 61.0(4) . 2_666 ?
O12 C80 C77 115.9(7) . . ?
C77 C80 Cd2 176.5(5) . 2_666 ?
C3 C5 H5 120.2 . . ?
C6 C5 C3 119.6(8) . . ?
C6 C5 H5 120.2 . . ?
C76 C77 C80 120.5(7) . . ?
C78 C77 C76 118.2(7) . . ?
C78 C77 C80 121.3(7) . . ?
N7 C6 C7 115.4(7) . . ?
N7 C6 C5 121.9(7) . . ?
C5 C6 C7 122.6(7) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 C121 120.7(8) . . ?
C123 C122 H122 119.7 . . ?
C102 C101 H101 122.0 . . ?
C102 C101 C100 116.1(8) . . ?
C100 C101 H101 122.0 . . ?
C126 C131 C132 115.0(8) . . ?
C130 C131 C126 118.3(8) . . ?
C130 C131 C132 126.6(9) . . ?
N8 C34 H34 119.3 . . ?
N8 C34 C33 121.4(10) . . ?
C33 C34 H34 119.3 . . ?
C81 C86 C87 116.1(6) . . ?
C81 C86 C85 117.9(7) . . ?
C85 C86 C87 126.0(7) . . ?
C23 C18 C17 115.4(7) . . ?
C19 C18 C23 117.1(7) . . ?
C19 C18 C17 127.3(8) . . ?
C138 N17 C139 119.0(9) . . ?
C138 N17 C137 121.9(11) . . ?
C137 N17 C139 119.0(9) . . ?
O15 C46 Cd1 60.4(4) . 2_776 ?
O15 C46 C43 119.1(7) . . ?
O16 C46 Cd1 62.0(4) . 2_776 ?
O16 C46 O15 122.3(7) . . ?
O16 C46 C43 118.5(7) . . ?
C43 C46 Cd1 175.8(6) . 2_776 ?
N11 C51 C52 112.9(6) . . ?
N11 C51 C50 119.5(8) . . ?
C50 C51 C52 127.4(7) . . ?
C62 C61 H61 121.9 . . ?
C62 C61 C60 116.2(7) . . ?
C60 C61 H61 121.9 . . ?
N15 C98 C97 114.9(7) . . ?
C99 C98 N15 119.5(7) . . ?
C99 C98 C97 125.5(8) . . ?
F14 C60 C59 117.8(8) . . ?
F14 C60 C61 117.8(8) . . ?
C59 C60 C61 124.3(8) . . ?
N11 C47 H47 119.6 . . ?
N11 C47 C48 120.8(8) . . ?
C48 C47 H47 119.6 . . ?
N1 C109 C110 121.6(7) . . ?
N1 C109 C108 115.8(6) . . ?
C110 C109 C108 122.6(7) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(7) . . ?
C38 C37 H37 120.0 . . ?
F3 C21 C22 119.0(8) . . ?
F3 C21 C20 118.1(8) . . ?
C20 C21 C22 122.9(8) . . ?
F15 C53 C52 119.1(8) . . ?
C54 C53 F15 117.6(7) . . ?
C54 C53 C52 123.3(8) . . ?
N4 C136 H136 119.6 . . ?
N4 C136 C135 120.9(10) . . ?
C135 C136 H136 119.6 . . ?
C64 C65 H65 120.5 . . ?
C66 C65 C64 119.1(8) . . ?
C66 C65 H65 120.5 . . ?
N2 C108 C107 119.2(7) . . ?
N2 C108 C109 116.5(6) . . ?
C107 C108 C109 124.2(7) . . ?
C69 C70 C71 120.2(8) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
O9 C72 C71 115.2(7) . . ?
O10 C72 O9 127.6(8) . . ?
O10 C72 C71 117.2(8) . . ?
C29 C24 Ir4 115.4(7) . . ?
C25 C24 Ir4 126.4(9) . . ?
C25 C24 C29 118.3(9) . . ?
N4 C132 C131 114.3(8) . . ?
N4 C132 C133 119.0(9) . . ?
C133 C132 C131 126.6(9) . . ?
C91 C90 H90 120.9 . . ?
C91 C90 C89 118.2(7) . . ?
C89 C90 H90 120.9 . . ?
N12 C68 H68 118.2 . . ?
N12 C68 C67 123.6(8) . . ?
C67 C68 H68 118.2 . . ?
C47 C48 H48 121.1 . . ?
C49 C48 C47 117.8(8) . . ?
C49 C48 H48 121.1 . . ?
C68 C67 H67 121.3 . . ?
C68 C67 C66 117.3(9) . . ?
C66 C67 H67 121.3 . . ?
C53 C54 H54 121.5 . . ?
C55 C54 C53 116.9(7) . . ?
C55 C54 H54 121.5 . . ?
C21 C20 H20 121.5 . . ?
C19 C20 C21 116.9(8) . . ?
C19 C20 H20 121.5 . . ?
F6 C119 C120 119.6(7) . . ?
C118 C119 F6 115.8(7) . . ?
C118 C119 C120 124.6(8) . . ?
C125 C124 H124 120.9 . . ?
C123 C124 C125 118.2(8) . . ?
C123 C124 H124 120.9 . . ?
C65 C66 C67 120.5(8) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C136 C135 H135 120.1 . . ?
C136 C135 C134 119.7(9) . . ?
C134 C135 H135 120.1 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.1(8) . . ?
C50 C49 H49 119.4 . . ?
C83 C84 H84 121.8 . . ?
C83 C84 C85 116.5(7) . . ?
C85 C84 H84 121.8 . . ?
C13 N5 Ir4 124.1(7) . . ?
C13 N5 C17 117.6(9) . . ?
C17 N5 Ir4 118.3(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(8) . . ?
C11 C10 H10 120.2 . . ?
F11 C85 C86 119.1(7) . . ?
C84 C85 F11 117.3(7) . . ?
C84 C85 C86 123.5(8) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 C87 120.2(8) . . ?
C89 C88 H88 119.9 . . ?
N9 C38 C37 121.5(7) . . ?
N9 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C132 C133 H133 119.2 . . ?
C134 C133 C132 121.6(10) . . ?
C134 C133 H133 119.2 . . ?
C128 C129 H129 121.8 . . ?
C128 C129 C130 116.5(8) . . ?
C130 C129 H129 121.8 . . ?
C98 C99 H99 120.5 . . ?
C98 C99 C100 119.0(9) . . ?
C100 C99 H99 120.5 . . ?
F8 C130 C131 119.9(9) . . ?
F8 C130 C129 117.2(8) . . ?
C129 C130 C131 122.9(9) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.5(9) . . ?
F16 C55 C56 118.0(8) . . ?
C54 C55 F16 118.4(8) . . ?
C54 C55 C56 123.6(8) . . ?
C30 C31 H31 121.2 . . ?
C30 C31 C32 117.7(10) . . ?
C32 C31 H31 121.2 . . ?
C90 C89 H89 120.7 . . ?
C88 C89 C90 118.6(8) . . ?
C88 C89 H89 120.7 . . ?
C122 C123 H123 120.2 . . ?
C124 C123 C122 119.5(8) . . ?
C124 C123 H123 120.2 . . ?
N8 C30 C31 121.3(10) . . ?
N8 C30 C29 113.0(8) . . ?
C31 C30 C29 125.7(9) . . ?
C24 C29 C30 115.0(8) . . ?
C28 C29 C24 119.2(11) . . ?
C28 C29 C30 125.8(11) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 C51 119.1(8) . . ?
C49 C50 H50 120.4 . . ?
F2 C28 C29 119.7(13) . . ?
C27 C28 F2 117.4(13) . . ?
C27 C28 C29 122.9(15) . . ?
F4 C19 C18 118.0(8) . . ?
C20 C19 F4 117.6(8) . . ?
C20 C19 C18 124.4(8) . . ?
N5 C13 C14 120.1(11) . . ?
N5 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 121.0(12) . . ?
C32 C33 H33 119.5 . . ?
N6 C11 C10 123.1(8) . . ?
N6 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.5(10) . . ?
C17 C16 H16 120.8 . . ?
C14 C15 C16 120.6(10) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(10) . . ?
C33 C32 H32 120.3 . . ?
N5 C17 C18 111.4(8) . . ?
C16 C17 C18 125.8(9) . . ?
C16 C17 N5 122.8(8) . . ?
O17 C138 N17 124.5(11) . . ?
O17 C138 H138 117.7 . . ?
N17 C138 H138 117.7 . . ?
N17 C139 H13A 109.5 . . ?
N17 C139 H13B 109.5 . . ?
N17 C139 H13C 109.5 . . ?
H13A C139 H13B 109.5 . . ?
H13A C139 H13C 109.5 . . ?
H13B C139 H13C 109.5 . . ?
C135 C134 H134 120.9 . . ?
C133 C134 C135 118.2(9) . . ?
C133 C134 H134 120.9 . . ?
C101 C100 C99 121.2(8) . . ?
C101 C100 H100 119.4 . . ?
C99 C100 H100 119.4 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.5(13) . . ?
C26 C25 H25 120.8 . . ?
N17 C137 H13D 109.5 . . ?
N17 C137 H13E 109.5 . . ?
N17 C137 H13F 109.5 . . ?
H13D C137 H13E 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C28 C27 H27 121.6 . . ?
C28 C27 C26 116.7(14) . . ?
C26 C27 H27 121.6 . . ?
F1 C26 C25 116.8(18) . . ?
F1 C26 C27 118.7(15) . . ?
C27 C26 C25 124.4(14) . . ?
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 N16 2.120(6) . ?
Ir1 N14 2.121(6) . ?
Ir1 N13 2.070(6) . ?
Ir1 N15 2.027(6) . ?
Ir1 C92 2.007(7) . ?
Ir1 C81 2.003(7) . ?
Ir2 N10 2.126(6) . ?
Ir2 N11 2.075(6) . ?
Ir2 N12 2.023(6) . ?
Ir2 N9 2.127(6) . ?
Ir2 C58 2.015(7) . ?
Ir2 C57 1.987(7) . ?
Ir3 N3 2.033(7) . ?
Ir3 N1 2.144(6) . ?
Ir3 N4 2.054(7) . ?
Ir3 C126 2.004(8) . ?
Ir3 N2 2.143(6) . ?
Ir3 C115 2.016(7) . ?
Ir4 N7 2.136(6) . ?
Ir4 N6 2.120(7) . ?
Ir4 N8 2.044(7) . ?
Ir4 C23 2.039(8) . ?
Ir4 C24 2.004(8) . ?
Ir4 N5 2.012(8) . ?
Cd1 O14 2.177(5) . ?
Cd1 O3 2.339(5) 2_676 ?
Cd1 O15 2.368(5) 2_776 ?
Cd1 O1 2.210(5) . ?
Cd1 O4 2.440(6) 2_676 ?
Cd1 O16 2.403(6) 2_776 ?
Cd1 C12 2.712(8) 2_676 ?
Cd1 C46 2.722(8) 2_776 ?
Cd2 O6 2.186(5) . ?
Cd2 O11 2.420(5) 2_666 ?
Cd2 O12 2.359(5) 2_666 ?
Cd2 O7 2.443(5) 2_566 ?
Cd2 O9 2.200(6) . ?
Cd2 O8 2.348(6) 2_566 ?
Cd2 C114 2.709(9) 2_566 ?
Cd2 C80 2.697(8) 2_666 ?
F10 C96 1.349(9) . ?
F6 C119 1.370(10) . ?
F12 C83 1.364(9) . ?
F9 C94 1.363(8) . ?
F13 C62 1.363(9) . ?
F7 C128 1.354(10) . ?
O14 C35 1.219(10) . ?
O3 C12 1.265(9) . ?
F14 C60 1.364(10) . ?
F11 C85 1.375(9) . ?
O6 C103 1.290(9) . ?
O11 C80 1.249(9) . ?
O15 C46 1.261(10) . ?
F5 C117 1.362(9) . ?
F16 C55 1.364(10) . ?
O12 C80 1.257(9) . ?
O1 C4 1.263(11) . ?
F3 C21 1.341(10) . ?
O4 C12 1.259(9) . ?
O7 C114 1.254(10) . ?
N7 C1 1.341(10) . ?
N7 C6 1.347(10) . ?
O5 C103 1.218(9) . ?
N3 C121 1.363(10) . ?
N3 C125 1.349(9) . ?
F4 C19 1.383(10) . ?
N1 C113 1.333(9) . ?
N1 C109 1.362(9) . ?
F15 C53 1.369(10) . ?
N16 C74 1.377(9) . ?
N16 C69 1.339(10) . ?
N10 C41 1.372(9) . ?
N10 C45 1.349(9) . ?
N11 C51 1.334(10) . ?
N11 C47 1.325(10) . ?
O9 C72 1.297(11) . ?
N6 C7 1.370(9) . ?
N6 C11 1.333(10) . ?
F8 C130 1.358(11) . ?
N14 C79 1.362(9) . ?
N14 C75 1.352(9) . ?
O8 C114 1.237(9) . ?
N4 C136 1.374(10) . ?
N4 C132 1.342(11) . ?
N8 C34 1.318(11) . ?
N8 C30 1.377(11) . ?
N12 C64 1.374(10) . ?
N12 C68 1.334(11) . ?
O16 C46 1.249(9) . ?
N9 C39 1.365(9) . ?
N9 C38 1.346(10) . ?
O13 C35 1.225(10) . ?
O2 C4 1.230(10) . ?
N13 C87 1.371(10) . ?
N13 C91 1.329(9) . ?
N15 C102 1.324(10) . ?
N15 C98 1.393(11) . ?
C41 C42 1.373(10) . ?
C41 C39 1.476(10) . ?
O10 C72 1.244(10) . ?
C7 C8 1.372(10) . ?
C7 C6 1.490(10) . ?
C95 H95 0.9500 . ?
C95 C94 1.371(11) . ?
C95 C96 1.378(10) . ?
C126 C127 1.357(11) . ?
C126 C131 1.452(12) . ?
N2 C106 1.365(9) . ?
N2 C108 1.363(10) . ?
C116 H116 0.9500 . ?
C116 C115 1.392(10) . ?
C116 C117 1.374(11) . ?
C79 H79 0.9500 . ?
C79 C78 1.368(11) . ?
C58 C63 1.418(10) . ?
C58 C59 1.410(11) . ?
C97 C92 1.417(10) . ?
C97 C96 1.385(11) . ?
C97 C98 1.460(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(10) . ?
C57 C52 1.413(10) . ?
C57 C56 1.381(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.348(11) . ?
C44 C43 1.415(11) . ?
C94 C93 1.379(11) . ?
C103 C104 1.524(10) . ?
C63 C64 1.455(11) . ?
C63 C62 1.404(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.382(10) . ?
C73 C71 1.399(10) . ?
C75 C74 1.486(9) . ?
C75 C76 1.381(10) . ?
C23 C22 1.381(11) . ?
C23 C18 1.413(12) . ?
F2 C28 1.372(16) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(12) . ?
C105 H105 0.9500 . ?
C105 C104 1.406(10) . ?
C105 C106 1.380(10) . ?
C45 H45 0.9500 . ?
C39 C40 1.389(10) . ?
C104 C107 1.377(10) . ?
C87 C86 1.479(10) . ?
C87 C88 1.394(12) . ?
C121 C120 1.460(11) . ?
C121 C122 1.386(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.350(11) . ?
C82 C81 1.410(10) . ?
C40 H40 0.9500 . ?
C40 C36 1.386(11) . ?
C125 H125 0.9500 . ?
C125 C124 1.386(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.382(12) . ?
C2 C3 1.375(12) . ?
C92 C93 1.398(10) . ?
C115 C120 1.419(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.399(10) . ?
C110 C109 1.386(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.399(10) . ?
C64 C65 1.394(10) . ?
C78 H78 0.9500 . ?
C78 C77 1.383(10) . ?
C12 C9 1.514(11) . ?
C127 H127 0.9500 . ?
C127 C128 1.383(12) . ?
C114 C111 1.503(11) . ?
C106 H106 0.9500 . ?
C83 C84 1.354(12) . ?
C52 C51 1.490(11) . ?
C52 C53 1.413(12) . ?
C111 C112 1.395(10) . ?
C56 H56 0.9500 . ?
C56 C55 1.398(11) . ?
O17 C138 1.263(13) . ?
C91 H91 0.9500 . ?
C91 C90 1.366(11) . ?
C43 C46 1.502(10) . ?
C36 C35 1.543(10) . ?
C36 C37 1.384(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.382(11) . ?
C81 C86 1.401(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(10) . ?
C102 H102 0.9500 . ?
C102 C101 1.363(11) . ?
C4 C3 1.519(11) . ?
C9 C10 1.382(12) . ?
C1 H1 0.9500 . ?
C120 C119 1.403(11) . ?
C118 H118 0.9500 . ?
C118 C117 1.374(13) . ?
C118 C119 1.364(12) . ?
C62 C61 1.368(12) . ?
C93 H93 0.9500 . ?
C3 C5 1.391(11) . ?
C128 C129 1.351(14) . ?
C112 H112 0.9500 . ?
C112 C113 1.365(10) . ?
C113 H113 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.356(11) . ?
C71 C70 1.377(12) . ?
C71 C72 1.510(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.372(12) . ?
C80 C77 1.506(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(11) . ?
C122 H122 0.9500 . ?
C122 C123 1.367(12) . ?
C101 H101 0.9500 . ?
C101 C100 1.377(13) . ?
C131 C132 1.464(12) . ?
C131 C130 1.390(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.376(13) . ?
C86 C85 1.408(10) . ?
C18 C19 1.391(12) . ?
C18 C17 1.485(11) . ?
N17 C138 1.321(13) . ?
N17 C139 1.497(14) . ?
N17 C137 1.433(13) . ?
C51 C50 1.410(11) . ?
C61 H61 0.9500 . ?
C61 C60 1.377(12) . ?
C98 C99 1.385(11) . ?
F1 C26 1.348(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.404(12) . ?
C109 C108 1.446(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(11) . ?
C21 C20 1.364(13) . ?
C53 C54 1.352(13) . ?
C136 H136 0.9500 . ?
C136 C135 1.384(13) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(13) . ?
C70 H70 0.9500 . ?
C24 C29 1.407(14) . ?
C24 C25 1.400(14) . ?
C132 C133 1.406(13) . ?
C90 H90 0.9500 . ?
C90 C89 1.429(13) . ?
C68 H68 0.9500 . ?
C68 C67 1.373(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(13) . ?
C67 H67 0.9500 . ?
C67 C66 1.399(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.349(13) . ?
C20 H20 0.9500 . ?
C20 C19 1.346(13) . ?
C124 H124 0.9500 . ?
C124 C123 1.365(12) . ?
C66 H66 0.9500 . ?
C135 H135 0.9500 . ?
C135 C134 1.386(15) . ?
C49 H49 0.9500 . ?
C49 C50 1.347(13) . ?
C84 H84 0.9500 . ?
C84 C85 1.361(12) . ?
N5 C13 1.386(11) . ?
N5 C17 1.393(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.353(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.374(12) . ?
C38 H38 0.9500 . ?
C133 H133 0.9500 . ?
C133 C134 1.373(15) . ?
C129 H129 0.9500 . ?
C129 C130 1.387(13) . ?
C99 H99 0.9500 . ?
C99 C100 1.397(12) . ?
C14 H14 0.9500 . ?
C14 C13 1.409(16) . ?
C14 C15 1.375(16) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(15) . ?
C31 C32 1.397(17) . ?
C89 H89 0.9500 . ?
C123 H123 0.9500 . ?
C30 C29 1.476(14) . ?
C29 C28 1.400(14) . ?
C50 H50 0.9500 . ?
C28 C27 1.35(2) . ?
C13 H13 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.350(16) . ?
C11 H11 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.377(14) . ?
C16 C17 1.391(13) . ?
C15 H15 0.9500 . ?
C32 H32 0.9500 . ?
C138 H138 0.9500 . ?
C139 H13A 0.9800 . ?
C139 H13B 0.9800 . ?
C139 H13C 0.9800 . ?
C134 H134 0.9500 . ?
C100 H100 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(19) . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.36(2) . ?
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
Ir1 N16 C74 C73 -177.3(5) . . . . ?
Ir1 N16 C74 C75 0.9(8) . . . . ?
Ir1 N16 C69 C70 178.8(7) . . . . ?
Ir1 N14 C79 C78 164.5(6) . . . . ?
Ir1 N14 C75 C74 14.3(7) . . . . ?
Ir1 N14 C75 C76 -163.8(5) . . . . ?
Ir1 N13 C87 C86 0.8(9) . . . . ?
Ir1 N13 C87 C88 179.1(7) . . . . ?
Ir1 N13 C91 C90 -178.1(7) . . . . ?
Ir1 N15 C102 C101 -171.6(6) . . . . ?
Ir1 N15 C98 C97 -3.2(8) . . . . ?
Ir1 N15 C98 C99 173.3(6) . . . . ?
Ir1 C92 C93 C94 -177.5(6) . . . . ?
Ir1 C81 C86 C87 -2.2(9) . . . . ?
Ir1 C81 C86 C85 175.5(6) . . . . ?
Ir2 N10 C41 C42 163.7(6) . . . . ?
Ir2 N10 C41 C39 -14.8(8) . . . . ?
Ir2 N10 C45 C44 -159.9(6) . . . . ?
Ir2 N11 C51 C52 -1.0(8) . . . . ?
Ir2 N11 C51 C50 174.7(6) . . . . ?
Ir2 N11 C47 C48 -176.5(6) . . . . ?
Ir2 N12 C64 C63 -1.9(8) . . . . ?
Ir2 N12 C64 C65 176.6(6) . . . . ?
Ir2 N12 C68 C67 -176.9(6) . . . . ?
Ir2 N9 C39 C41 -7.7(8) . . . . ?
Ir2 N9 C39 C40 172.4(6) . . . . ?
Ir2 N9 C38 C37 -170.1(7) . . . . ?
Ir2 C58 C63 C64 -1.2(8) . . . . ?
Ir2 C58 C63 C62 179.1(6) . . . . ?
Ir2 C58 C59 C60 -179.9(6) . . . . ?
Ir2 C57 C52 C51 2.8(9) . . . . ?
Ir2 C57 C52 C53 -174.1(6) . . . . ?
Ir2 C57 C56 C55 168.9(6) . . . . ?
Ir3 N3 C121 C120 6.3(8) . . . . ?
Ir3 N3 C121 C122 -173.3(6) . . . . ?
Ir3 N3 C125 C124 175.2(6) . . . . ?
Ir3 N1 C113 C112 -177.8(6) . . . . ?
Ir3 N1 C109 C110 178.1(6) . . . . ?
Ir3 N1 C109 C108 -2.2(9) . . . . ?
Ir3 N4 C136 C135 176.1(7) . . . . ?
Ir3 N4 C132 C131 -0.9(9) . . . . ?
Ir3 N4 C132 C133 -178.2(7) . . . . ?
Ir3 C126 C127 C128 170.8(6) . . . . ?
Ir3 C126 C131 C132 5.2(8) . . . . ?
Ir3 C126 C131 C130 -170.9(6) . . . . ?
Ir3 N2 C106 C105 166.0(6) . . . . ?
Ir3 N2 C108 C107 -168.0(6) . . . . ?
Ir3 N2 C108 C109 12.6(9) . . . . ?
Ir3 C115 C120 C121 -2.5(8) . . . . ?
Ir3 C115 C120 C119 -179.9(5) . . . . ?
Ir4 N7 C1 C2 -171.8(6) . . . . ?
Ir4 N7 C6 C7 -11.1(8) . . . . ?
Ir4 N7 C6 C5 171.0(6) . . . . ?
Ir4 N6 C7 C8 168.1(5) . . . . ?
Ir4 N6 C7 C6 -10.0(8) . . . . ?
Ir4 N6 C11 C10 -166.6(8) . . . . ?
Ir4 N8 C34 C33 -175.5(6) . . . . ?
Ir4 N8 C30 C31 174.9(6) . . . . ?
Ir4 N8 C30 C29 -3.3(8) . . . . ?
Ir4 C23 C22 C21 175.3(6) . . . . ?
Ir4 C23 C18 C19 -173.9(6) . . . . ?
Ir4 C23 C18 C17 10.9(10) . . . . ?
Ir4 C24 C29 C30 0.7(9) . . . . ?
Ir4 C24 C29 C28 179.4(6) . . . . ?
Ir4 C24 C25 C26 177.9(8) . . . . ?
Ir4 N5 C13 C14 179.5(8) . . . . ?
Ir4 N5 C17 C18 -2.0(10) . . . . ?
Ir4 N5 C17 C16 -179.6(8) . . . . ?
Cd1 O14 C35 O13 0.1(14) . . . . ?
Cd1 O14 C35 C36 173.7(5) . . . . ?
Cd1 O3 C12 O4 5.2(8) 2_676 . . . ?
Cd1 O3 C12 C9 -174.7(6) 2_676 . . . ?
Cd1 O15 C46 O16 -2.1(9) 2_776 . . . ?
Cd1 O15 C46 C43 175.3(7) 2_776 . . . ?
Cd1 O1 C4 O2 8.4(12) . . . . ?
Cd1 O1 C4 C3 -171.4(5) . . . . ?
Cd1 O4 C12 O3 -5.0(7) 2_676 . . . ?
Cd1 O4 C12 C9 174.9(6) 2_676 . . . ?
Cd1 O16 C46 O15 2.1(9) 2_776 . . . ?
Cd1 O16 C46 C43 -175.3(7) 2_776 . . . ?
Cd2 O6 C103 O5 -4.8(10) . . . . ?
Cd2 O6 C103 C104 173.1(4) . . . . ?
Cd2 O11 C80 O12 0.5(8) 2_666 . . . ?
Cd2 O11 C80 C77 -178.2(6) 2_666 . . . ?
Cd2 O12 C80 O11 -0.5(8) 2_666 . . . ?
Cd2 O12 C80 C77 178.2(6) 2_666 . . . ?
Cd2 O7 C114 O8 1.7(9) 2_566 . . . ?
Cd2 O7 C114 C111 -179.3(7) 2_566 . . . ?
Cd2 O9 C72 O10 -19.7(13) . . . . ?
Cd2 O9 C72 C71 158.5(5) . . . . ?
Cd2 O8 C114 O7 -1.8(10) 2_566 . . . ?
Cd2 O8 C114 C111 179.3(6) 2_566 . . . ?
F12 C83 C84 C85 176.8(8) . . . . ?
F9 C94 C93 C92 -179.0(7) . . . . ?
F13 C62 C61 C60 177.3(7) . . . . ?
F7 C128 C129 C130 178.4(7) . . . . ?
O3 C12 C9 C8 1.3(11) . . . . ?
O3 C12 C9 C10 -177.3(8) . . . . ?
O6 C103 C104 C105 173.8(7) . . . . ?
O6 C103 C104 C107 -5.5(10) . . . . ?
O11 C80 C77 C76 -11.4(11) . . . . ?
O11 C80 C77 C78 166.9(7) . . . . ?
O12 C80 C77 C76 169.8(7) . . . . ?
O12 C80 C77 C78 -11.9(11) . . . . ?
O1 C4 C3 C2 -178.9(7) . . . . ?
O1 C4 C3 C5 2.1(11) . . . . ?
F3 C21 C20 C19 -178.6(8) . . . . ?
O4 C12 C9 C8 -178.5(7) . . . . ?
O4 C12 C9 C10 2.8(11) . . . . ?
O7 C114 C111 C110 5.9(13) . . . . ?
O7 C114 C111 C112 -176.8(8) . . . . ?
O5 C103 C104 C105 -8.2(11) . . . . ?
O5 C103 C104 C107 172.5(7) . . . . ?
N3 C121 C120 C115 -2.4(9) . . . . ?
N3 C121 C120 C119 174.7(7) . . . . ?
N3 C121 C122 C123 -2.6(12) . . . . ?
N3 C125 C124 C123 -1.8(12) . . . . ?
N1 C109 C108 N2 -7.0(11) . . . . ?
N1 C109 C108 C107 173.6(7) . . . . ?
F15 C53 C54 C55 -179.1(8) . . . . ?
N16 C69 C70 C71 -1.0(14) . . . . ?
N10 C41 C42 C43 -1.1(12) . . . . ?
N10 C41 C39 N9 14.9(9) . . . . ?
N10 C41 C39 C40 -165.3(7) . . . . ?
N11 C51 C50 C49 0.7(13) . . . . ?
N11 C47 C48 C49 3.1(13) . . . . ?
N6 C7 C8 C9 0.5(11) . . . . ?
N6 C7 C6 N7 14.0(9) . . . . ?
N6 C7 C6 C5 -168.1(7) . . . . ?
N14 C79 C78 C77 -0.4(12) . . . . ?
N14 C75 C74 N16 -10.0(9) . . . . ?
N14 C75 C74 C73 168.2(6) . . . . ?
N14 C75 C76 C77 -3.3(11) . . . . ?
O8 C114 C111 C110 -175.0(8) . . . . ?
O8 C114 C111 C112 2.2(12) . . . . ?
N4 C136 C135 C134 1.8(14) . . . . ?
N4 C132 C133 C134 2.0(14) . . . . ?
N8 C34 C33 C32 1.1(14) . . . . ?
N8 C30 C29 C24 1.7(10) . . . . ?
N8 C30 C29 C28 -176.9(8) . . . . ?
N12 C64 C65 C66 -0.1(12) . . . . ?
N12 C68 C67 C66 1.0(13) . . . . ?
N9 C39 C40 C36 -2.4(12) . . . . ?
O2 C4 C3 C2 1.3(12) . . . . ?
O2 C4 C3 C5 -177.7(8) . . . . ?
N13 C87 C86 C81 0.9(10) . . . . ?
N13 C87 C86 C85 -176.6(8) . . . . ?
N13 C87 C88 C89 0.8(14) . . . . ?
N13 C91 C90 C89 -2.9(13) . . . . ?
N15 C102 C101 C100 -6.0(13) . . . . ?
N15 C98 C99 C100 3.2(12) . . . . ?
C41 N10 C45 C44 7.9(11) . . . . ?
C41 C42 C43 C44 5.4(12) . . . . ?
C41 C42 C43 C46 -172.2(7) . . . . ?
C41 C39 C40 C36 177.7(7) . . . . ?
C7 N6 C11 C10 4.9(14) . . . . ?
C7 C8 C9 C12 -175.9(7) . . . . ?
C7 C8 C9 C10 2.8(11) . . . . ?
C95 C94 C93 C92 0.5(12) . . . . ?
C126 C127 C128 F7 -177.2(7) . . . . ?
C126 C127 C128 C129 0.9(13) . . . . ?
C126 C131 C132 N4 -2.8(10) . . . . ?
C126 C131 C132 C133 174.3(8) . . . . ?
C126 C131 C130 F8 176.7(7) . . . . ?
C126 C131 C130 C129 -2.8(13) . . . . ?
C116 C115 C120 C121 177.4(7) . . . . ?
C116 C115 C120 C119 0.0(10) . . . . ?
C79 N14 C75 C74 -176.6(6) . . . . ?
C79 N14 C75 C76 5.3(10) . . . . ?
C79 C78 C77 C76 2.5(11) . . . . ?
C79 C78 C77 C80 -175.8(7) . . . . ?
C58 C63 C64 N12 2.0(10) . . . . ?
C58 C63 C64 C65 -176.4(7) . . . . ?
C58 C63 C62 F13 -177.0(6) . . . . ?
C58 C63 C62 C61 1.6(12) . . . . ?
C58 C59 C60 F14 -179.6(7) . . . . ?
C58 C59 C60 C61 0.1(14) . . . . ?
C97 C92 C93 C94 1.0(10) . . . . ?
C97 C98 C99 C100 179.2(8) . . . . ?
C42 C41 C39 N9 -163.6(7) . . . . ?
C42 C41 C39 C40 16.3(11) . . . . ?
C42 C43 C46 O15 -21.9(12) . . . . ?
C42 C43 C46 O16 155.6(8) . . . . ?
C57 C52 C51 N11 -1.2(10) . . . . ?
C57 C52 C51 C50 -176.5(8) . . . . ?
C57 C52 C53 F15 -177.0(7) . . . . ?
C57 C52 C53 C54 3.3(13) . . . . ?
C57 C56 C55 F16 -177.6(7) . . . . ?
C57 C56 C55 C54 5.1(13) . . . . ?
C44 C43 C46 O15 160.5(8) . . . . ?
C44 C43 C46 O16 -22.0(12) . . . . ?
C94 C95 C96 F10 -178.8(6) . . . . ?
C94 C95 C96 C97 1.3(11) . . . . ?
C103 C104 C107 C108 173.2(7) . . . . ?
C63 C58 C59 C60 0.1(11) . . . . ?
C63 C64 C65 C66 178.2(8) . . . . ?
C63 C62 C61 C60 -1.3(13) . . . . ?
C73 C71 C70 C69 0.9(13) . . . . ?
C73 C71 C72 O9 -8.5(11) . . . . ?
C73 C71 C72 O10 169.9(8) . . . . ?
C75 N14 C79 C78 -3.5(11) . . . . ?
C75 C76 C77 C78 -0.8(11) . . . . ?
C75 C76 C77 C80 177.6(6) . . . . ?
C23 C22 C21 F3 176.9(8) . . . . ?
C23 C22 C21 C20 -3.5(14) . . . . ?
C23 C18 C19 F4 176.2(8) . . . . ?
C23 C18 C19 C20 -1.3(14) . . . . ?
C23 C18 C17 N5 -5.9(11) . . . . ?
C23 C18 C17 C16 171.6(10) . . . . ?
F2 C28 C27 C26 179.7(11) . . . . ?
C22 C23 C18 C19 -0.5(12) . . . . ?
C22 C23 C18 C17 -175.7(8) . . . . ?
C22 C21 C20 C19 1.7(15) . . . . ?
C105 C104 C107 C108 -6.1(11) . . . . ?
C45 N10 C41 C42 -5.5(11) . . . . ?
C45 N10 C41 C39 176.1(6) . . . . ?
C45 C44 C43 C42 -3.3(12) . . . . ?
C45 C44 C43 C46 174.4(8) . . . . ?
C39 N9 C38 C37 -1.3(12) . . . . ?
C39 C41 C42 C43 177.2(7) . . . . ?
C39 C40 C36 C35 -177.9(7) . . . . ?
C39 C40 C36 C37 0.8(12) . . . . ?
C74 N16 C69 C70 -0.4(12) . . . . ?
C74 C73 C71 C70 0.7(11) . . . . ?
C74 C73 C71 C72 -177.4(7) . . . . ?
C74 C75 C76 C77 178.9(6) . . . . ?
C104 C105 C106 N2 -0.9(11) . . . . ?
C104 C107 C108 N2 2.7(12) . . . . ?
C104 C107 C108 C109 -177.9(7) . . . . ?
C87 N13 C91 C90 3.7(13) . . . . ?
C87 C86 C85 F11 -4.0(14) . . . . ?
C87 C86 C85 C84 173.9(9) . . . . ?
C87 C88 C89 C90 -0.1(15) . . . . ?
C121 N3 C125 C124 -0.2(11) . . . . ?
C121 C120 C119 F6 4.2(12) . . . . ?
C121 C120 C119 C118 -175.1(7) . . . . ?
C121 C122 C123 C124 0.5(12) . . . . ?
C82 C83 C84 C85 -2.0(14) . . . . ?
C82 C81 C86 C87 -177.8(7) . . . . ?
C82 C81 C86 C85 -0.1(11) . . . . ?
C40 C36 C35 O14 -19.1(12) . . . . ?
C40 C36 C35 O13 155.2(9) . . . . ?
C40 C36 C37 C38 0.4(13) . . . . ?
C125 N3 C121 C120 -177.9(6) . . . . ?
C125 N3 C121 C122 2.4(10) . . . . ?
C125 C124 C123 C122 1.6(12) . . . . ?
C2 C3 C5 C6 1.3(11) . . . . ?
C92 C97 C96 F10 -179.8(6) . . . . ?
C92 C97 C96 C95 0.1(10) . . . . ?
C92 C97 C98 N15 3.5(9) . . . . ?
C92 C97 C98 C99 -172.7(8) . . . . ?
C115 C116 C117 F5 179.3(7) . . . . ?
C115 C116 C117 C118 -2.1(13) . . . . ?
C115 C120 C119 F6 -178.6(7) . . . . ?
C115 C120 C119 C118 2.0(12) . . . . ?
C110 C111 C112 C113 -2.0(12) . . . . ?
C110 C109 C108 N2 172.8(7) . . . . ?
C110 C109 C108 C107 -6.6(13) . . . . ?
C76 C75 C74 N16 168.1(6) . . . . ?
C76 C75 C74 C73 -13.8(11) . . . . ?
C64 N12 C68 C67 1.0(12) . . . . ?
C64 C63 C62 F13 3.4(12) . . . . ?
C64 C63 C62 C61 -178.1(8) . . . . ?
C64 C65 C66 C67 2.2(14) . . . . ?
C12 C9 C10 C11 176.5(8) . . . . ?
C127 C126 C131 C132 179.8(7) . . . . ?
C127 C126 C131 C130 3.7(11) . . . . ?
C127 C128 C129 C130 0.2(13) . . . . ?
C114 C111 C112 C113 -179.3(8) . . . . ?
C106 N2 C108 C107 1.7(11) . . . . ?
C106 N2 C108 C109 -177.7(7) . . . . ?
C106 C105 C104 C103 -174.2(7) . . . . ?
C106 C105 C104 C107 5.1(11) . . . . ?
C83 C82 C81 Ir1 -172.5(6) . . . . ?
C83 C82 C81 C86 2.5(11) . . . . ?
C83 C84 C85 F11 -177.5(8) . . . . ?
C83 C84 C85 C86 4.6(14) . . . . ?
C52 C57 C56 C55 -0.9(11) . . . . ?
C52 C51 C50 C49 175.8(8) . . . . ?
C52 C53 C54 C55 0.5(15) . . . . ?
C96 C95 C94 F9 177.9(6) . . . . ?
C96 C95 C94 C93 -1.6(11) . . . . ?
C96 C97 C92 Ir1 177.3(5) . . . . ?
C96 C97 C92 C93 -1.3(10) . . . . ?
C96 C97 C98 N15 -176.0(7) . . . . ?
C96 C97 C98 C99 7.8(12) . . . . ?
C111 C110 C109 N1 -0.9(12) . . . . ?
C111 C110 C109 C108 179.4(8) . . . . ?
C111 C112 C113 N1 0.6(13) . . . . ?
C56 C57 C52 C51 173.9(7) . . . . ?
C56 C57 C52 C53 -3.0(11) . . . . ?
C91 N13 C87 C86 179.1(7) . . . . ?
C91 N13 C87 C88 -2.6(12) . . . . ?
C91 C90 C89 C88 1.0(14) . . . . ?
C43 C44 C45 N10 -3.6(13) . . . . ?
C36 C37 C38 N9 -0.2(14) . . . . ?
C81 C82 C83 F12 179.8(7) . . . . ?
C81 C82 C83 C84 -1.5(13) . . . . ?
C81 C86 C85 F11 178.6(8) . . . . ?
C81 C86 C85 C84 -3.6(14) . . . . ?
C8 C7 C6 N7 -164.0(7) . . . . ?
C8 C7 C6 C5 13.8(11) . . . . ?
C8 C9 C10 C11 -2.2(14) . . . . ?
C102 N15 C98 C97 176.7(7) . . . . ?
C102 N15 C98 C99 -6.9(11) . . . . ?
C102 C101 C100 C99 1.7(13) . . . . ?
C4 C3 C5 C6 -179.7(7) . . . . ?
C9 C10 C11 N6 -1.7(16) . . . . ?
C1 N7 C6 C7 176.0(7) . . . . ?
C1 N7 C6 C5 -1.9(11) . . . . ?
C1 C2 C3 C4 178.2(8) . . . . ?
C1 C2 C3 C5 -2.8(12) . . . . ?
C120 C121 C122 C123 177.8(7) . . . . ?
C62 C63 C64 N12 -178.3(7) . . . . ?
C62 C63 C64 C65 3.2(13) . . . . ?
C62 C61 C60 F14 -179.8(8) . . . . ?
C62 C61 C60 C59 0.4(14) . . . . ?
C35 C36 C37 C38 179.0(8) . . . . ?
C117 C116 C115 Ir3 179.9(6) . . . . ?
C117 C116 C115 C120 0.0(11) . . . . ?
C117 C118 C119 F6 176.8(7) . . . . ?
C117 C118 C119 C120 -3.8(12) . . . . ?
C3 C2 C1 N7 2.1(13) . . . . ?
C3 C5 C6 N7 1.1(11) . . . . ?
C3 C5 C6 C7 -176.6(7) . . . . ?
C128 C129 C130 F8 -178.7(8) . . . . ?
C128 C129 C130 C131 0.8(13) . . . . ?
C113 N1 C109 C110 -0.5(11) . . . . ?
C113 N1 C109 C108 179.2(7) . . . . ?
C69 N16 C74 C73 2.0(10) . . . . ?
C69 N16 C74 C75 -179.8(7) . . . . ?
C71 C73 C74 N16 -2.2(10) . . . . ?
C71 C73 C74 C75 179.8(7) . . . . ?
C59 C58 C63 C64 178.8(7) . . . . ?
C59 C58 C63 C62 -0.9(10) . . . . ?
C6 N7 C1 C2 0.3(12) . . . . ?
C6 C7 C8 C9 178.4(7) . . . . ?
C122 C121 C120 C115 177.2(8) . . . . ?
C122 C121 C120 C119 -5.6(13) . . . . ?
C131 C126 C127 C128 -2.9(11) . . . . ?
C131 C132 C133 C134 -175.0(9) . . . . ?
C34 N8 C30 C31 -3.0(11) . . . . ?
C34 N8 C30 C29 178.8(7) . . . . ?
C34 C33 C32 C31 -3.6(14) . . . . ?
C86 C87 C88 C89 178.8(9) . . . . ?
C18 C23 C22 C21 2.8(13) . . . . ?
C51 N11 C47 C48 -0.3(12) . . . . ?
C51 C52 C53 F15 6.3(13) . . . . ?
C51 C52 C53 C54 -173.3(9) . . . . ?
C98 N15 C102 C101 8.6(12) . . . . ?
C98 C97 C92 Ir1 -2.3(7) . . . . ?
C98 C97 C92 C93 179.1(6) . . . . ?
C98 C97 C96 F10 -0.3(11) . . . . ?
C98 C97 C96 C95 179.6(7) . . . . ?
C98 C99 C100 C101 -0.7(14) . . . . ?
C47 N11 C51 C52 -177.3(7) . . . . ?
C47 N11 C51 C50 -1.6(12) . . . . ?
C47 C48 C49 C50 -4.0(14) . . . . ?
C109 N1 C113 C112 0.7(12) . . . . ?
C109 C110 C111 C114 179.4(8) . . . . ?
C109 C110 C111 C112 2.1(12) . . . . ?
C37 C36 C35 O14 162.3(8) . . . . ?
C37 C36 C35 O13 -23.4(13) . . . . ?
C21 C20 C19 F4 -176.8(8) . . . . ?
C21 C20 C19 C18 0.8(15) . . . . ?
C53 C52 C51 N11 175.5(8) . . . . ?
C53 C52 C51 C50 0.2(14) . . . . ?
C53 C54 C55 F16 177.9(8) . . . . ?
C53 C54 C55 C56 -4.8(15) . . . . ?
C136 N4 C132 C131 176.7(7) . . . . ?
C136 N4 C132 C133 -0.6(12) . . . . ?
C136 C135 C134 C133 -0.5(15) . . . . ?
C108 N2 C106 C105 -2.6(11) . . . . ?
C70 C71 C72 O9 173.6(8) . . . . ?
C70 C71 C72 O10 -8.0(12) . . . . ?
C72 C71 C70 C69 178.9(8) . . . . ?
C24 C29 C28 F2 -177.6(8) . . . . ?
C24 C29 C28 C27 2.2(15) . . . . ?
C24 C25 C26 F1 179.5(10) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C132 N4 C136 C135 -1.3(12) . . . . ?
C132 C131 C130 F8 1.1(13) . . . . ?
C132 C131 C130 C129 -178.3(8) . . . . ?
C132 C133 C134 C135 -1.4(15) . . . . ?
C68 N12 C64 C63 180.0(7) . . . . ?
C68 N12 C64 C65 -1.4(11) . . . . ?
C68 C67 C66 C65 -2.6(14) . . . . ?
C48 C49 C50 C51 2.2(14) . . . . ?
C119 C118 C117 F5 -177.6(7) . . . . ?
C119 C118 C117 C116 3.9(13) . . . . ?
C88 C87 C86 C81 -177.3(9) . . . . ?
C88 C87 C86 C85 5.3(15) . . . . ?
C38 N9 C39 C41 -177.5(7) . . . . ?
C38 N9 C39 C40 2.6(11) . . . . ?
C130 C131 C132 N4 172.9(8) . . . . ?
C130 C131 C132 C133 -10.1(14) . . . . ?
C31 C30 C29 C24 -176.4(8) . . . . ?
C31 C30 C29 C28 5.0(13) . . . . ?
C30 N8 C34 C33 2.2(12) . . . . ?
C30 C31 C32 C33 2.7(13) . . . . ?
C30 C29 C28 F2 1.0(14) . . . . ?
C30 C29 C28 C27 -179.2(10) . . . . ?
C29 C24 C25 C26 -0.9(14) . . . . ?
C29 C28 C27 C26 -0.1(19) . . . . ?
C28 C27 C26 F1 -178.9(11) . . . . ?
C28 C27 C26 C25 -3(2) . . . . ?
C19 C18 C17 N5 179.5(9) . . . . ?
C19 C18 C17 C16 -3.0(16) . . . . ?
C13 N5 C17 C18 178.3(8) . . . . ?
C13 N5 C17 C16 0.7(14) . . . . ?
C13 C14 C15 C16 0.4(17) . . . . ?
C11 N6 C7 C8 -4.2(11) . . . . ?
C11 N6 C7 C6 177.7(7) . . . . ?
C15 C14 C13 N5 0.3(16) . . . . ?
C15 C16 C17 C18 -177.2(10) . . . . ?
C15 C16 C17 N5 0.0(16) . . . . ?
C32 C31 C30 N8 0.6(12) . . . . ?
C32 C31 C30 C29 178.5(8) . . . . ?
C17 C18 C19 F4 -9.2(14) . . . . ?
C17 C18 C19 C20 173.2(9) . . . . ?
C17 N5 C13 C14 -0.8(14) . . . . ?
C17 C16 C15 C14 -0.6(17) . . . . ?
C139 N17 C138 O17 174.7(10) . . . . ?
C25 C24 C29 C30 179.7(8) . . . . ?
C25 C24 C29 C28 -1.6(12) . . . . ?
C137 N17 C138 O17 -3.7(17) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.052 -0.073 0.205 17.3 0.0 ?
2 -0.676 -0.787 0.500 1187.0 388.7 '6 C3H7NO,16 H2O'
3 -0.052 0.073 0.795 17.3 0.0 ?
4 0.284 0.690 0.979 9.8 0.7 ?
5 0.500 0.500 0.000 26.7 3.8 ?
6 0.716 0.310 0.021 9.8 1.1 ?
