#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:43:22 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569773.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_1569773
loop_
_publ_author_name
'Nguyen, Hieu D.'
'Jana, Rahul D.'
'Campbell, Dylan T.'
'Tran, Thi V.'
'Do, Loi H.'
_publ_section_title
;
 Lewis acid-driven self-assembly of diiridium macrocyclic catalysts
 imparts substrate selectivity and glutathione tolerance.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              10264
_journal_page_last               10272
_journal_paper_doi               10.1039/d3sc02836d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C120 H120 Cl4 Ir4 N8 Na O13'
_chemical_formula_weight         2815.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.6830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.7943(5)
_cell_length_b                   16.0360(3)
_cell_length_c                   34.0568(6)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      19.35
_cell_measurement_theta_min      2.20
_cell_volume                     14201.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2163
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            206146
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        18.847
_diffrn_reflns_theta_max         18.847
_diffrn_reflns_theta_min         1.241
_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             5548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6017
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         11189
_refine_ls_number_restraints     1592
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0493
_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)+(0.0542P)²+221.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7320
_reflns_number_total             11189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02836d2.cif
_cod_data_source_block           14_a_sq
_cod_depositor_comments          'Adding full bibliography for 1569773.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569773
_shelx_shelxl_version_number     2018/3
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.20060(3) 0.33704(5) 0.43499(2) 0.0396(2) Uani 1 1 d . U . . .
Ir2 Ir 0.10020(3) 0.47184(5) 0.71970(3) 0.0567(3) Uani 1 1 d . U . . .
Ir3 Ir 0.50561(3) 0.33916(5) 0.66168(2) 0.0429(3) Uani 1 1 d . U . . .
Ir4 Ir 0.23068(3) 0.84289(5) 0.58236(2) 0.0462(3) Uani 1 1 d . U . . .
Cl1 Cl 0.25898(19) 0.4456(3) 0.43281(15) 0.0562(14) Uani 1 1 d . U . . .
Cl2 Cl 0.0635(2) 0.3635(3) 0.66967(17) 0.0732(16) Uani 1 1 d . U . . .
Cl3 Cl 0.52960(19) 0.4826(3) 0.67641(16) 0.0632(15) Uani 1 1 d . U . . .
Cl4 Cl 0.14305(18) 0.8046(3) 0.54358(15) 0.0558(14) Uani 1 1 d . U . . .
O1 O 0.2424(4) 0.4089(7) 0.5604(4) 0.046(3) Uani 1 1 d . U . . .
O2 O 0.3212(4) 0.1367(7) 0.6098(4) 0.046(3) Uani 1 1 d . U . . .
O3 O 0.2187(5) 0.1665(8) 0.7519(4) 0.066(4) Uani 1 1 d . U . . .
O4 O 0.2145(5) 0.4630(8) 0.6665(4) 0.056(3) Uani 1 1 d . U . . .
O5 O 0.0113(5) 0.6797(7) 0.5906(4) 0.050(3) Uani 1 1 d . U . . .
O6 O 0.0679(5) 0.5905(7) 0.4125(3) 0.053(3) Uani 1 1 d . U . . .
O10 O 0.3550(5) 0.4129(8) 0.6458(4) 0.058(3) Uani 1 1 d . U . . .
O11 O 0.4534(4) 0.4565(7) 0.5051(4) 0.055(3) Uani 1 1 d . U . . .
O12 O 0.2594(5) 0.7539(7) 0.4416(4) 0.055(3) Uani 1 1 d . U . . .
O13 O 0.2574(4) 0.5884(7) 0.6104(3) 0.046(3) Uani 1 1 d . U . . .
O14 O 0.2879(6) 0.6491(9) 0.7614(4) 0.080(4) Uani 1 1 d . U . . .
O15 O 0.4960(6) 0.4408(8) 0.8180(4) 0.078(4) Uani 1 1 d . U . . .
N1 N 0.1633(5) 0.4340(8) 0.4536(4) 0.036(3) Uani 1 1 d . U . . .
N2 N 0.2384(5) 0.3396(8) 0.4999(4) 0.036(3) Uani 1 1 d . U . . .
N3 N 0.0946(5) 0.5418(9) 0.6660(4) 0.045(3) Uani 1 1 d . U . . .
N4 N 0.1684(5) 0.4475(9) 0.7110(4) 0.044(3) Uani 1 1 d . U . . .
N10 N 0.4555(5) 0.3880(9) 0.6046(4) 0.044(3) Uani 1 1 d . U . . .
N11 N 0.4395(5) 0.3650(8) 0.6748(4) 0.043(3) Uani 1 1 d . U . . .
N12 N 0.2477(5) 0.7604(8) 0.5428(4) 0.041(3) Uani 1 1 d . U . . .
N13 N 0.2377(5) 0.7287(8) 0.6134(4) 0.042(3) Uani 1 1 d . U . . .
C1 C 0.1261(7) 0.4836(11) 0.4277(5) 0.046(5) Uani 1 1 d . U . . .
H1 H 0.113194 0.471979 0.398494 0.055 Uiso 1 1 calc R U . . .
C2 C 0.1064(7) 0.5511(10) 0.4428(5) 0.035(4) Uani 1 1 d . U . . .
C3 C 0.1261(6) 0.5696(10) 0.4860(5) 0.038(4) Uani 1 1 d . U . . .
H3 H 0.113903 0.616320 0.496904 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1638(6) 0.5179(11) 0.5122(5) 0.040(4) Uani 1 1 d . U . . .
H4 H 0.177657 0.528907 0.541430 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1813(6) 0.4514(10) 0.4962(5) 0.032(4) Uani 1 1 d . U . . .
C6 C 0.2230(6) 0.3956(11) 0.5216(6) 0.036(4) Uani 1 1 d . U . . .
C7 C 0.2788(7) 0.2821(11) 0.5213(5) 0.039(4) Uani 1 1 d . U . . .
C8 C 0.3188(6) 0.2741(10) 0.5058(5) 0.037(4) Uani 1 1 d . U . . .
H8 H 0.319393 0.307955 0.483065 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3574(7) 0.2169(11) 0.5236(5) 0.044(4) Uani 1 1 d . U . . .
H9 H 0.383779 0.208086 0.512288 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3568(7) 0.1721(11) 0.5588(5) 0.041(4) Uani 1 1 d . U . . .
H10 H 0.383342 0.132875 0.571705 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3179(6) 0.1840(11) 0.5753(5) 0.037(4) Uani 1 1 d . U . . .
C12 C 0.2792(7) 0.2386(11) 0.5564(5) 0.043(4) Uani 1 1 d . U . . .
H12 H 0.252435 0.246807 0.567258 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2867(7) 0.1568(11) 0.6307(5) 0.046(4) Uani 1 1 d . U . . .
H13A H 0.252244 0.133896 0.614770 0.056 Uiso 1 1 calc R U . . .
H13B H 0.283697 0.218083 0.632158 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3064(8) 0.1201(11) 0.6752(6) 0.051(5) Uani 1 1 d . U . . .
C15 C 0.3550(7) 0.0851(11) 0.6921(5) 0.048(5) Uani 1 1 d . U . . .
H15 H 0.376263 0.078470 0.675718 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3717(7) 0.0598(11) 0.7341(6) 0.049(5) Uani 1 1 d . U . . .
H16 H 0.405086 0.036284 0.746344 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3422(8) 0.0677(11) 0.7577(6) 0.050(5) Uani 1 1 d . U . . .
H17 H 0.355005 0.051525 0.786416 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2917(8) 0.1002(11) 0.7396(6) 0.053(5) Uani 1 1 d . U . . .
C19 C 0.2753(8) 0.1265(11) 0.6988(6) 0.054(5) Uani 1 1 d . U . . .
H19 H 0.241851 0.149522 0.686454 0.065 Uiso 1 1 calc R U . . .
C20 C 0.2566(8) 0.1022(12) 0.7653(6) 0.062(5) Uani 1 1 d . U . . .
H20A H 0.239172 0.047603 0.762835 0.075 Uiso 1 1 calc R U . . .
H20B H 0.277720 0.111005 0.795180 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2330(8) 0.2502(13) 0.7569(6) 0.049(5) Uani 1 1 d . U . . .
C22 C 0.2806(8) 0.2751(13) 0.7834(6) 0.058(5) Uani 1 1 d . U . . .
H22 H 0.305662 0.235955 0.799085 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2907(8) 0.3617(13) 0.7861(6) 0.058(5) Uani 1 1 d . U . . .
H23 H 0.323266 0.381014 0.804282 0.069 Uiso 1 1 calc R U . . .
C24 C 0.2545(7) 0.4191(12) 0.7633(5) 0.050(5) Uani 1 1 d . U . . .
H24 H 0.261901 0.477139 0.765809 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2076(7) 0.3906(12) 0.7367(5) 0.041(4) Uani 1 1 d . U . . .
C26 C 0.1966(7) 0.3039(12) 0.7342(6) 0.051(5) Uani 1 1 d . U . . .
H26 H 0.163774 0.284073 0.716789 0.061 Uiso 1 1 calc R U . . .
C27 C 0.1779(7) 0.4761(10) 0.6794(6) 0.036(4) Uani 1 1 d . U . . .
C28 C 0.1355(6) 0.5348(11) 0.6535(5) 0.038(4) Uani 1 1 d . U . . .
C29 C 0.1365(7) 0.5768(10) 0.6184(5) 0.039(4) Uani 1 1 d . U . . .
H29 H 0.165482 0.570705 0.610012 0.046 Uiso 1 1 calc R U . . .
C30 C 0.0960(7) 0.6279(10) 0.5950(5) 0.037(4) Uani 1 1 d . U . . .
H30 H 0.095788 0.657123 0.570639 0.045 Uiso 1 1 calc R U . . .
C31 C 0.0560(7) 0.6323(11) 0.6103(6) 0.046(4) Uani 1 1 d . U . . .
C32 C 0.0548(7) 0.5899(11) 0.6448(5) 0.041(4) Uani 1 1 d . U . . .
H32 H 0.025975 0.594674 0.653500 0.049 Uiso 1 1 calc R U . . .
C33 C 0.0086(7) 0.7292(10) 0.5557(5) 0.043(4) Uani 1 1 d . U . . .
H33A H 0.041328 0.760189 0.562187 0.052 Uiso 1 1 calc R U . . .
H33B H -0.019239 0.770758 0.550969 0.052 Uiso 1 1 calc R U . . .
C34 C -0.0013(7) 0.6798(10) 0.5151(5) 0.039(4) Uani 1 1 d . U . . .
C35 C -0.0367(8) 0.6132(12) 0.5055(6) 0.060(5) Uani 1 1 d . U . . .
H35 H -0.053920 0.598588 0.524190 0.072 Uiso 1 1 calc R U . . .
C36 C -0.0459(8) 0.5707(12) 0.4696(6) 0.058(5) Uani 1 1 d . U . . .
H36 H -0.071969 0.529179 0.462599 0.070 Uiso 1 1 calc R U . . .
C37 C -0.0203(7) 0.5832(11) 0.4428(6) 0.048(5) Uani 1 1 d . U . . .
H37 H -0.027098 0.550415 0.418159 0.058 Uiso 1 1 calc R U . . .
C38 C 0.0170(7) 0.6476(11) 0.4532(5) 0.040(4) Uani 1 1 d . U . . .
C39 C 0.0241(7) 0.6927(10) 0.4883(5) 0.037(4) Uani 1 1 d . U . . .
H39 H 0.048609 0.736594 0.494559 0.044 Uiso 1 1 calc R U . . .
C40 C 0.0468(7) 0.6641(11) 0.4247(5) 0.048(4) Uani 1 1 d . U . . .
H40A H 0.023828 0.692278 0.399111 0.057 Uiso 1 1 calc R U . . .
H40B H 0.075272 0.702851 0.439094 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1534(7) 0.2288(11) 0.4171(6) 0.0515(19) Uani 1 1 d . U . . .
C44 C 0.1778(7) 0.3035(11) 0.3703(6) 0.0515(19) Uani 1 1 d . U . . .
C43 C 0.1366(8) 0.2866(12) 0.3821(6) 0.0515(19) Uani 1 1 d . U . . .
C45 C 0.2210(7) 0.2517(11) 0.3952(6) 0.0515(19) Uani 1 1 d . U . . .
C46 C 0.2045(7) 0.2027(12) 0.4228(6) 0.0515(19) Uani 1 1 d . U . . .
C47 C 0.1222(7) 0.1869(12) 0.4390(6) 0.065(2) Uani 1 1 d . U . . .
H47A H 0.112190 0.131243 0.427083 0.098 Uiso 1 1 calc R U . . .
H47B H 0.091293 0.220004 0.435439 0.098 Uiso 1 1 calc R U . . .
H47C H 0.142634 0.181991 0.468976 0.098 Uiso 1 1 calc R U . . .
C48 C 0.0824(7) 0.3171(12) 0.3662(6) 0.065(2) Uani 1 1 d . U . . .
H48A H 0.080167 0.367962 0.349675 0.098 Uiso 1 1 calc R U . . .
H48B H 0.071441 0.329123 0.389929 0.098 Uiso 1 1 calc R U . . .
H48C H 0.060042 0.274145 0.348405 0.098 Uiso 1 1 calc R U . . .
C49 C 0.1760(7) 0.3617(11) 0.3341(6) 0.065(2) Uani 1 1 d . U . . .
H49A H 0.163166 0.330889 0.307549 0.098 Uiso 1 1 calc R U . . .
H49B H 0.210601 0.382726 0.338560 0.098 Uiso 1 1 calc R U . . .
H49C H 0.152965 0.408639 0.333020 0.098 Uiso 1 1 calc R U . . .
C50 C 0.2705(7) 0.2473(12) 0.3864(6) 0.065(2) Uani 1 1 d . U . . .
H50A H 0.263840 0.221320 0.358929 0.098 Uiso 1 1 calc R U . . .
H50B H 0.295698 0.213964 0.408167 0.098 Uiso 1 1 calc R U . . .
H50C H 0.283928 0.303739 0.386324 0.098 Uiso 1 1 calc R U . . .
C51 C 0.2354(7) 0.1356(11) 0.4506(6) 0.065(2) Uani 1 1 d . U . . .
H51A H 0.222147 0.081085 0.438717 0.098 Uiso 1 1 calc R U . . .
H51B H 0.233055 0.140884 0.478548 0.098 Uiso 1 1 calc R U . . .
H51C H 0.271445 0.140827 0.452887 0.098 Uiso 1 1 calc R U . . .
C52 C 0.0627(9) 0.4287(16) 0.7618(6) 0.080(2) Uani 1 1 d . U . . .
C53 C 0.0383(9) 0.5065(16) 0.7418(7) 0.080(2) Uani 1 1 d . U . . .
C54 C 0.0777(9) 0.5643(16) 0.7549(6) 0.080(2) Uani 1 1 d . U . . .
C55 C 0.1268(9) 0.5267(16) 0.7811(6) 0.080(2) Uani 1 1 d . U . . .
C56 C 0.1152(9) 0.4400(16) 0.7844(6) 0.080(2) Uani 1 1 d . U . . .
C57 C 0.0354(9) 0.3456(15) 0.7576(7) 0.093(3) Uani 1 1 d . U . . .
H57A H 0.011238 0.338898 0.728843 0.140 Uiso 1 1 calc R U . . .
H57B H 0.016658 0.343668 0.777160 0.140 Uiso 1 1 calc R U . . .
H57C H 0.060825 0.300432 0.764269 0.140 Uiso 1 1 calc R U . . .
C58 C -0.0161(8) 0.5143(15) 0.7178(7) 0.093(3) Uani 1 1 d . U . . .
H58A H -0.023313 0.491805 0.689504 0.140 Uiso 1 1 calc R U . . .
H58B H -0.025960 0.573279 0.715801 0.140 Uiso 1 1 calc R U . . .
H58C H -0.035826 0.483199 0.731726 0.140 Uiso 1 1 calc R U . . .
C60 C 0.1527(8) 0.3795(15) 0.8124(7) 0.093(3) Uani 1 1 d . U . . .
H60A H 0.147598 0.324534 0.798960 0.140 Uiso 1 1 calc R U . . .
H60B H 0.147178 0.375597 0.839211 0.140 Uiso 1 1 calc R U . . .
H60C H 0.187784 0.398732 0.817327 0.140 Uiso 1 1 calc R U . . .
C59 C 0.0734(9) 0.6583(14) 0.7463(7) 0.093(3) Uani 1 1 d . U . . .
H59A H 0.041573 0.670129 0.722746 0.140 Uiso 1 1 calc R U . . .
H59B H 0.102945 0.677268 0.739425 0.140 Uiso 1 1 calc R U . . .
H59C H 0.072772 0.687738 0.771386 0.140 Uiso 1 1 calc R U . . .
C100 C 0.4685(7) 0.4067(10) 0.5711(6) 0.044(2) Uani 1 1 d . U . . .
H100 H 0.502521 0.396188 0.571939 0.053 Uiso 1 1 calc R U . . .
C61 C 0.1749(9) 0.5726(15) 0.8023(7) 0.093(3) Uani 1 1 d . U . . .
H61A H 0.203830 0.541893 0.799052 0.140 Uiso 1 1 calc R U . . .
H61B H 0.180294 0.578337 0.832151 0.140 Uiso 1 1 calc R U . . .
H61C H 0.172750 0.628023 0.789633 0.140 Uiso 1 1 calc R U . . .
C101 C 0.4336(7) 0.4401(11) 0.5365(6) 0.044(2) Uani 1 1 d . U . . .
C102 C 0.3842(6) 0.4568(10) 0.5328(6) 0.044(2) Uani 1 1 d . U . . .
H102 H 0.359750 0.478739 0.507781 0.053 Uiso 1 1 calc R U . . .
C103 C 0.3719(7) 0.4392(10) 0.5686(5) 0.044(2) Uani 1 1 d . U . . .
H103 H 0.338097 0.450048 0.568221 0.053 Uiso 1 1 calc R U . . .
C104 C 0.4076(7) 0.4069(11) 0.6038(6) 0.044(2) Uani 1 1 d . U . . .
C105 C 0.3964(7) 0.3964(11) 0.6438(6) 0.041(4) Uani 1 1 d . U . . .
C106 C 0.4349(7) 0.3534(11) 0.7151(6) 0.044(4) Uani 1 1 d . U . . .
C107 C 0.4043(7) 0.2927(12) 0.7217(6) 0.053(5) Uani 1 1 d . U . . .
H107 H 0.384709 0.258180 0.699060 0.063 Uiso 1 1 calc R U . . .
C108 C 0.4016(7) 0.2812(12) 0.7598(6) 0.056(5) Uani 1 1 d . U . . .
H108 H 0.378651 0.240260 0.763233 0.067 Uiso 1 1 calc R U . . .
C109 C 0.4316(8) 0.3278(12) 0.7948(6) 0.062(5) Uani 1 1 d . U . . .
H109 H 0.430761 0.317920 0.822054 0.074 Uiso 1 1 calc R U . . .
C110 C 0.4625(8) 0.3891(12) 0.7874(6) 0.057(5) Uani 1 1 d . U . . .
C111 C 0.4665(7) 0.4034(12) 0.7472(6) 0.056(5) Uani 1 1 d . U . . .
H111 H 0.489053 0.443913 0.742864 0.067 Uiso 1 1 calc R U . . .
C112 C 0.4831(8) 0.4490(13) 0.8571(6) 0.071(5) Uani 1 1 d . U . . .
H11A H 0.510733 0.480436 0.878482 0.085 Uiso 1 1 calc R U . . .
H11B H 0.481291 0.392778 0.868525 0.085 Uiso 1 1 calc R U . . .
C113 C 0.4320(9) 0.4937(12) 0.8485(6) 0.063(5) Uani 1 1 d . U . . .
C114 C 0.4105(9) 0.4946(13) 0.8803(6) 0.072(6) Uani 1 1 d . U . . .
H114 H 0.427260 0.466700 0.906147 0.086 Uiso 1 1 calc R U . . .
C115 C 0.3653(9) 0.5362(13) 0.8737(6) 0.082(6) Uani 1 1 d . U . . .
H115 H 0.350638 0.535929 0.895031 0.098 Uiso 1 1 calc R U . . .
C116 C 0.3401(8) 0.5790(13) 0.8362(6) 0.066(6) Uani 1 1 d . U . . .
H116 H 0.309833 0.610559 0.832289 0.079 Uiso 1 1 calc R U . . .
C117 C 0.3605(9) 0.5737(13) 0.8058(7) 0.064(5) Uani 1 1 d . U . . .
C118 C 0.4060(8) 0.5350(12) 0.8107(6) 0.064(5) Uani 1 1 d . U . . .
H118 H 0.419752 0.536123 0.788842 0.077 Uiso 1 1 calc R U . . .
C119 C 0.3312(9) 0.6106(13) 0.7609(6) 0.073(6) Uani 1 1 d . U . . .
H11C H 0.353390 0.651086 0.753373 0.088 Uiso 1 1 calc R U . . .
H11D H 0.322073 0.565340 0.739776 0.088 Uiso 1 1 calc R U . . .
C121 C 0.2117(8) 0.7192(14) 0.7284(7) 0.074(6) Uani 1 1 d . U . . .
H121 H 0.206351 0.719580 0.754429 0.089 Uiso 1 1 calc R U . . .
C122 C 0.1770(8) 0.7530(13) 0.6930(7) 0.070(6) Uani 1 1 d . U . . .
H122 H 0.145841 0.774318 0.694488 0.084 Uiso 1 1 calc R U . . .
C123 C 0.1845(8) 0.7582(11) 0.6547(6) 0.057(5) Uani 1 1 d . U . . .
H123 H 0.160423 0.785820 0.631329 0.068 Uiso 1 1 calc R U . . .
C124 C 0.2290(8) 0.7209(11) 0.6522(6) 0.047(4) Uani 1 1 d . U . . .
C125 C 0.2643(8) 0.6826(11) 0.6871(6) 0.054(5) Uani 1 1 d . U . . .
H125 H 0.293953 0.656090 0.685092 0.065 Uiso 1 1 calc R U . . .
C126 C 0.2559(9) 0.6837(13) 0.7243(7) 0.064(5) Uani 1 1 d . U . . .
C127 C 0.2517(7) 0.6615(12) 0.5965(5) 0.041(4) Uani 1 1 d . U . . .
C128 C 0.2566(6) 0.6795(10) 0.5551(5) 0.035(4) Uani 1 1 d . U . . .
C129 C 0.2665(6) 0.6191(11) 0.5301(5) 0.039(4) Uani 1 1 d . U . . .
H129 H 0.272434 0.563016 0.539454 0.046 Uiso 1 1 calc R U . . .
C130 C 0.2676(6) 0.6415(11) 0.4909(6) 0.041(4) Uani 1 1 d . U . . .
H130 H 0.273197 0.600249 0.472921 0.049 Uiso 1 1 calc R U . . .
C131 C 0.2606(7) 0.7217(12) 0.4785(6) 0.048(4) Uani 1 1 d . U . . .
C132 C 0.2489(7) 0.7787(11) 0.5047(6) 0.045(4) Uani 1 1 d . U . . .
H132 H 0.241282 0.834338 0.494870 0.054 Uiso 1 1 calc R U . . .
C133 C 0.2813(7) 0.7018(12) 0.4178(5) 0.051(4) Uani 1 1 d . U . . .
H13C H 0.278727 0.730892 0.391469 0.061 Uiso 1 1 calc R U . . .
H13D H 0.261052 0.649629 0.410066 0.061 Uiso 1 1 calc R U . . .
C134 C 0.3379(7) 0.6799(11) 0.4420(6) 0.048(5) Uani 1 1 d . U . . .
C135 C 0.3721(7) 0.7398(12) 0.4648(6) 0.056(5) Uani 1 1 d . U . . .
H135 H 0.361063 0.795965 0.464422 0.067 Uiso 1 1 calc R U . . .
C136 C 0.4229(8) 0.7186(14) 0.4882(6) 0.066(5) Uani 1 1 d . U . . .
H136 H 0.446823 0.759147 0.503973 0.079 Uiso 1 1 calc R U . . .
C137 C 0.4367(8) 0.6370(14) 0.4875(6) 0.068(6) Uani 1 1 d . U . . .
H137 H 0.471165 0.622563 0.503665 0.082 Uiso 1 1 calc R U . . .
C138 C 0.4054(8) 0.5742(13) 0.4657(6) 0.054(5) Uani 1 1 d . U . . .
C139 C 0.3553(7) 0.6007(11) 0.4432(5) 0.046(5) Uani 1 1 d . U . . .
H139 H 0.331495 0.559884 0.427534 0.055 Uiso 1 1 calc R U . . .
C140 C 0.4202(7) 0.4873(12) 0.4648(6) 0.063(5) Uani 1 1 d . U . . .
H14A H 0.388794 0.452559 0.454743 0.075 Uiso 1 1 calc R U . . .
H14B H 0.438094 0.481394 0.444386 0.075 Uiso 1 1 calc R U . . .
C141 C 0.5439(7) 0.2476(11) 0.7082(6) 0.0486(18) Uani 1 1 d . U . . .
C142 C 0.5815(7) 0.2936(11) 0.6964(6) 0.0486(18) Uani 1 1 d . U . . .
C143 C 0.5718(7) 0.2788(11) 0.6536(6) 0.0486(18) Uani 1 1 d . U . . .
C144 C 0.5285(7) 0.2249(11) 0.6377(6) 0.0486(18) Uani 1 1 d . U . . .
C145 C 0.5111(7) 0.2064(11) 0.6710(6) 0.0486(18) Uani 1 1 d . U . . .
C146 C 0.5432(7) 0.2368(12) 0.7515(5) 0.057(2) Uani 1 1 d . U . . .
H14C H 0.557857 0.286402 0.768293 0.085 Uiso 1 1 calc R U . . .
H14D H 0.563513 0.187682 0.764567 0.085 Uiso 1 1 calc R U . . .
H14E H 0.507616 0.229283 0.750167 0.085 Uiso 1 1 calc R U . . .
C147 C 0.6247(7) 0.3418(11) 0.7270(5) 0.057(2) Uani 1 1 d . U . . .
H14F H 0.655637 0.307043 0.736666 0.085 Uiso 1 1 calc R U . . .
H14G H 0.615224 0.358159 0.751030 0.085 Uiso 1 1 calc R U . . .
H14H H 0.631427 0.391885 0.713241 0.085 Uiso 1 1 calc R U . . .
C148 C 0.6059(7) 0.3120(11) 0.6306(6) 0.057(2) Uani 1 1 d . U . . .
H14I H 0.585945 0.315336 0.600441 0.085 Uiso 1 1 calc R U . . .
H14J H 0.635168 0.274332 0.635193 0.085 Uiso 1 1 calc R U . . .
H14K H 0.618502 0.367616 0.641197 0.085 Uiso 1 1 calc R U . . .
C149 C 0.5068(7) 0.1945(11) 0.5943(5) 0.057(2) Uani 1 1 d . U . . .
H14L H 0.515847 0.233231 0.575713 0.085 Uiso 1 1 calc R U . . .
H14M H 0.469333 0.190945 0.585766 0.085 Uiso 1 1 calc R U . . .
H14N H 0.520867 0.139219 0.592452 0.085 Uiso 1 1 calc R U . . .
C150 C 0.4669(7) 0.1500(11) 0.6696(6) 0.057(2) Uani 1 1 d . U . . .
H15A H 0.439659 0.154219 0.642003 0.085 Uiso 1 1 calc R U . . .
H15B H 0.453434 0.166928 0.691379 0.085 Uiso 1 1 calc R U . . .
H15C H 0.479112 0.092231 0.674560 0.085 Uiso 1 1 calc R U . . .
Na1 Na 0.2715(2) 0.4532(3) 0.62942(18) 0.0293(15) Uani 1 1 d . U . . .
O50 O 0.2771(5) 0.3338(8) 0.6741(4) 0.075(4) Uani 1 1 d . U . . .
C1_1 C 0.2634(6) 0.9244(8) 0.6362(5) 0.071(2) Uani 1 1 d D U . . .
C2_1 C 0.2165(6) 0.9586(7) 0.6091(4) 0.071(2) Uani 1 1 d D U . . .
C3_1 C 0.2231(6) 0.9756(8) 0.5701(5) 0.071(2) Uani 1 1 d D U . . .
C4_1 C 0.2729(6) 0.9510(10) 0.5731(5) 0.071(2) Uani 1 1 d D U . . .
C5_1 C 0.2970(6) 0.9167(10) 0.6132(5) 0.071(2) Uani 1 1 d D U . . .
C6_1 C 0.3529(6) 0.8872(12) 0.6312(6) 0.083(2) Uani 1 1 d D U . . .
H6A_1 H 0.361386 0.856820 0.609549 0.125 Uiso 1 1 calc R U . . .
H6B_1 H 0.357379 0.850354 0.655186 0.125 Uiso 1 1 calc R U . . .
H6C_1 H 0.375652 0.935585 0.640382 0.125 Uiso 1 1 calc R U . . .
C7_1 C 0.2957(8) 0.9659(12) 0.5389(6) 0.083(2) Uani 1 1 d D U . . .
H7A_1 H 0.268722 0.986433 0.513461 0.125 Uiso 1 1 calc R U . . .
H7B_1 H 0.309609 0.913520 0.532651 0.125 Uiso 1 1 calc R U . . .
H7C_1 H 0.323228 1.007416 0.548629 0.125 Uiso 1 1 calc R U . . .
C8_1 C 0.1850(7) 1.0172(11) 0.5318(5) 0.083(2) Uani 1 1 d D U . . .
H8A_1 H 0.186526 0.990659 0.506353 0.125 Uiso 1 1 calc R U . . .
H8B_1 H 0.193526 1.076518 0.531719 0.125 Uiso 1 1 calc R U . . .
H8C_1 H 0.150217 1.011486 0.532539 0.125 Uiso 1 1 calc R U . . .
C9_1 C 0.1697(7) 0.9775(12) 0.6203(6) 0.083(2) Uani 1 1 d D U . . .
H9A_1 H 0.168753 1.037275 0.626070 0.125 Uiso 1 1 calc R U . . .
H9B_1 H 0.171366 0.945585 0.645267 0.125 Uiso 1 1 calc R U . . .
H9C_1 H 0.138565 0.962055 0.596816 0.125 Uiso 1 1 calc R U . . .
C10_1 C 0.2745(8) 0.9023(12) 0.6817(5) 0.083(2) Uani 1 1 d D U . . .
H10A_1 H 0.243203 0.880099 0.684931 0.125 Uiso 1 1 calc R U . . .
H10B_1 H 0.285622 0.952288 0.699082 0.125 Uiso 1 1 calc R U . . .
H10C_1 H 0.301683 0.860069 0.690588 0.125 Uiso 1 1 calc R U . . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 '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'
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
N2 Ir1 N1 77.4(5) . . ?
N2 Ir1 C42 110.4(6) . . ?
N1 Ir1 C42 111.8(6) . . ?
N2 Ir1 C44 162.4(6) . . ?
N1 Ir1 C44 120.2(6) . . ?
C42 Ir1 C44 64.6(7) . . ?
N2 Ir1 C45 122.4(6) . . ?
N1 Ir1 C45 160.2(6) . . ?
C42 Ir1 C45 64.6(7) . . ?
C44 Ir1 C45 40.0(6) . . ?
N2 Ir1 C43 146.9(6) . . ?
N1 Ir1 C43 100.3(6) . . ?
C42 Ir1 C43 39.2(6) . . ?
C44 Ir1 C43 36.8(6) . . ?
C45 Ir1 C43 64.1(7) . . ?
N2 Ir1 C46 100.3(6) . . ?
N1 Ir1 C46 148.0(6) . . ?
C42 Ir1 C46 38.4(6) . . ?
C44 Ir1 C46 64.9(7) . . ?
C45 Ir1 C46 38.1(6) . . ?
C43 Ir1 C46 64.1(7) . . ?
N2 Ir1 Cl1 85.7(4) . . ?
N1 Ir1 Cl1 83.3(4) . . ?
C42 Ir1 Cl1 159.6(5) . . ?
C44 Ir1 Cl1 96.3(5) . . ?
C45 Ir1 Cl1 96.4(5) . . ?
C43 Ir1 Cl1 127.2(5) . . ?
C46 Ir1 Cl1 128.7(5) . . ?
N4 Ir2 N3 76.4(6) . . ?
N4 Ir2 C54 132.9(8) . . ?
N3 Ir2 C54 99.8(7) . . ?
N4 Ir2 C55 101.5(7) . . ?
N3 Ir2 C55 121.5(8) . . ?
C54 Ir2 C55 40.2(8) . . ?
N4 Ir2 C56 104.3(7) . . ?
N3 Ir2 C56 160.7(8) . . ?
C54 Ir2 C56 65.1(8) . . ?
C55 Ir2 C56 39.2(8) . . ?
N4 Ir2 C52 136.0(7) . . ?
N3 Ir2 C52 147.3(7) . . ?
C54 Ir2 C52 62.9(9) . . ?
C55 Ir2 C52 64.3(9) . . ?
C56 Ir2 C52 37.9(7) . . ?
N4 Ir2 C53 168.0(8) . . ?
N3 Ir2 C53 109.8(7) . . ?
C54 Ir2 C53 37.4(8) . . ?
C55 Ir2 C53 66.5(9) . . ?
C56 Ir2 C53 66.3(8) . . ?
C52 Ir2 C53 39.5(7) . . ?
N4 Ir2 Cl2 86.7(4) . . ?
N3 Ir2 Cl2 83.5(4) . . ?
C54 Ir2 Cl2 140.2(7) . . ?
C55 Ir2 Cl2 154.8(7) . . ?
C56 Ir2 Cl2 115.8(7) . . ?
C52 Ir2 Cl2 93.2(7) . . ?
C53 Ir2 Cl2 103.9(7) . . ?
N11 Ir3 N10 77.1(6) . . ?
N11 Ir3 C141 102.9(6) . . ?
N10 Ir3 C141 158.6(6) . . ?
N11 Ir3 C142 136.0(6) . . ?
N10 Ir3 C142 146.8(6) . . ?
C141 Ir3 C142 39.3(6) . . ?
N11 Ir3 C145 100.8(6) . . ?
N10 Ir3 C145 119.7(6) . . ?
C141 Ir3 C145 39.0(6) . . ?
C142 Ir3 C145 65.0(7) . . ?
N11 Ir3 C143 164.6(6) . . ?
N10 Ir3 C143 111.2(6) . . ?
C141 Ir3 C143 64.4(7) . . ?
C142 Ir3 C143 37.9(6) . . ?
C145 Ir3 C143 63.9(7) . . ?
N11 Ir3 C144 129.9(6) . . ?
N10 Ir3 C144 98.8(6) . . ?
C141 Ir3 C144 64.4(7) . . ?
C142 Ir3 C144 64.1(7) . . ?
C145 Ir3 C144 38.0(6) . . ?
C143 Ir3 C144 38.0(6) . . ?
N11 Ir3 Cl3 88.0(4) . . ?
N10 Ir3 Cl3 83.1(4) . . ?
C141 Ir3 Cl3 118.2(5) . . ?
C142 Ir3 Cl3 93.7(5) . . ?
C145 Ir3 Cl3 156.8(5) . . ?
C143 Ir3 Cl3 105.5(5) . . ?
C144 Ir3 Cl3 141.7(5) . . ?
N12 Ir4 N13 76.4(6) . . ?
N12 Ir4 C5_1 108.7(6) . . ?
N13 Ir4 C5_1 109.1(5) . . ?
N12 Ir4 C2_1 160.8(6) . . ?
N13 Ir4 C2_1 122.6(5) . . ?
C5_1 Ir4 C2_1 64.6(6) . . ?
N12 Ir4 C3_1 122.2(5) . . ?
N13 Ir4 C3_1 161.0(5) . . ?
C5_1 Ir4 C3_1 63.7(6) . . ?
C2_1 Ir4 C3_1 38.6(4) . . ?
N12 Ir4 C1_1 144.5(5) . . ?
N13 Ir4 C1_1 99.5(5) . . ?
C5_1 Ir4 C1_1 38.5(4) . . ?
C2_1 Ir4 C1_1 38.1(4) . . ?
C3_1 Ir4 C1_1 63.6(5) . . ?
N12 Ir4 C4_1 99.0(6) . . ?
N13 Ir4 C4_1 144.3(5) . . ?
C5_1 Ir4 C4_1 38.0(4) . . ?
C2_1 Ir4 C4_1 64.3(6) . . ?
C3_1 Ir4 C4_1 37.8(4) . . ?
C1_1 Ir4 C4_1 63.7(6) . . ?
N12 Ir4 Cl4 84.2(4) . . ?
N13 Ir4 Cl4 87.1(4) . . ?
C5_1 Ir4 Cl4 161.0(4) . . ?
C2_1 Ir4 Cl4 98.6(4) . . ?
C3_1 Ir4 Cl4 97.7(4) . . ?
C1_1 Ir4 Cl4 131.2(4) . . ?
C4_1 Ir4 Cl4 128.1(4) . . ?
C6 O1 Na1 171.1(11) . . ?
C11 O2 C13 116.8(13) . . ?
C21 O3 C20 120.8(16) . . ?
C27 O4 Na1 167.8(12) . . ?
C31 O5 C33 118.9(14) . . ?
C2 O6 C40 117.0(13) . . ?
C105 O10 Na1 163.4(13) . . ?
C101 O11 C140 120.2(13) . . ?
C131 O12 C133 115.2(13) . . ?
C127 O13 Na1 173.2(12) . . ?
C119 O14 C126 117.3(17) . . ?
C110 O15 C112 114.2(15) . . ?
C1 N1 C5 118.4(14) . . ?
C1 N1 Ir1 125.8(11) . . ?
C5 N1 Ir1 115.7(11) . . ?
C6 N2 C7 120.0(14) . . ?
C6 N2 Ir1 117.5(11) . . ?
C7 N2 Ir1 122.4(11) . . ?
C32 N3 C28 120.4(15) . . ?
C32 N3 Ir2 124.9(12) . . ?
C28 N3 Ir2 114.7(11) . . ?
C27 N4 C25 113.3(15) . . ?
C27 N4 Ir2 121.9(12) . . ?
C25 N4 Ir2 124.5(11) . . ?
C100 N10 C104 119.4(15) . . ?
C100 N10 Ir3 125.2(12) . . ?
C104 N10 Ir3 115.2(12) . . ?
C105 N11 C106 115.5(15) . . ?
C105 N11 Ir3 120.2(12) . . ?
C106 N11 Ir3 124.3(11) . . ?
C132 N12 C128 116.3(15) . . ?
C132 N12 Ir4 125.6(12) . . ?
C128 N12 Ir4 118.0(12) . . ?
C127 N13 C124 119.7(15) . . ?
C127 N13 Ir4 118.5(12) . . ?
C124 N13 Ir4 121.8(11) . . ?
N1 C1 C2 121.7(16) . . ?
O6 C2 C1 112.9(15) . . ?
O6 C2 C3 127.6(16) . . ?
C1 C2 C3 119.4(16) . . ?
C4 C3 C2 118.2(16) . . ?
C5 C4 C3 120.5(16) . . ?
C4 C5 N1 121.8(15) . . ?
C4 C5 C6 123.8(16) . . ?
N1 C5 C6 114.2(15) . . ?
O1 C6 N2 126.6(16) . . ?
O1 C6 C5 118.0(15) . . ?
N2 C6 C5 115.2(15) . . ?
C12 C7 C8 121.2(17) . . ?
C12 C7 N2 122.0(16) . . ?
C8 C7 N2 116.8(16) . . ?
C9 C8 C7 119.7(17) . . ?
C8 C9 C10 118.2(17) . . ?
C11 C10 C9 121.2(17) . . ?
C12 C11 O2 124.3(16) . . ?
C12 C11 C10 119.5(17) . . ?
O2 C11 C10 116.2(16) . . ?
C11 C12 C7 120.0(18) . . ?
O2 C13 C14 109.9(15) . . ?
C19 C14 C15 120.6(19) . . ?
C19 C14 C13 118.0(18) . . ?
C15 C14 C13 121.3(17) . . ?
C14 C15 C16 117.6(18) . . ?
C17 C16 C15 122(2) . . ?
C16 C17 C18 119.6(19) . . ?
C19 C18 C17 118.6(18) . . ?
C19 C18 C20 121.8(18) . . ?
C17 C18 C20 119.5(17) . . ?
C18 C19 C14 121.2(19) . . ?
O3 C20 C18 112.3(14) . . ?
C26 C21 C22 123(2) . . ?
C26 C21 O3 115.1(19) . . ?
C22 C21 O3 121.8(18) . . ?
C21 C22 C23 116.9(19) . . ?
C24 C23 C22 122(2) . . ?
C25 C24 C23 118.7(19) . . ?
C24 C25 C26 120.0(17) . . ?
C24 C25 N4 121.4(17) . . ?
C26 C25 N4 118.6(17) . . ?
C21 C26 C25 119(2) . . ?
O4 C27 N4 131.8(17) . . ?
O4 C27 C28 117.3(16) . . ?
N4 C27 C28 111.0(16) . . ?
N3 C28 C29 120.6(16) . . ?
N3 C28 C27 115.8(15) . . ?
C29 C28 C27 123.6(16) . . ?
C28 C29 C30 121.5(17) . . ?
C31 C30 C29 114.0(17) . . ?
C32 C31 C30 124.3(18) . . ?
C32 C31 O5 113.2(17) . . ?
C30 C31 O5 122.4(16) . . ?
N3 C32 C31 119.1(17) . . ?
O5 C33 C34 114.0(14) . . ?
C39 C34 C35 116.5(17) . . ?
C39 C34 C33 124.0(17) . . ?
C35 C34 C33 119.4(16) . . ?
C36 C35 C34 119.3(18) . . ?
C35 C36 C37 124(2) . . ?
C36 C37 C38 116.8(18) . . ?
C39 C38 C37 118.5(17) . . ?
C39 C38 C40 122.3(17) . . ?
C37 C38 C40 119.2(16) . . ?
C38 C39 C34 124.6(17) . . ?
O6 C40 C38 114.6(15) . . ?
C46 C42 C43 108.4(18) . . ?
C46 C42 C47 121.7(18) . . ?
C43 C42 C47 128.7(18) . . ?
C46 C42 Ir1 73.6(11) . . ?
C43 C42 Ir1 72.7(11) . . ?
C47 C42 Ir1 129.2(13) . . ?
C43 C44 C45 108.6(18) . . ?
C43 C44 C49 124.3(18) . . ?
C45 C44 C49 126.8(18) . . ?
C43 C44 Ir1 73.9(11) . . ?
C45 C44 Ir1 70.2(10) . . ?
C49 C44 Ir1 126.1(13) . . ?
C44 C43 C42 108.0(18) . . ?
C44 C43 C48 132.1(19) . . ?
C42 C43 C48 119.9(18) . . ?
C44 C43 Ir1 69.4(11) . . ?
C42 C43 Ir1 68.2(10) . . ?
C48 C43 Ir1 126.9(13) . . ?
C46 C45 C44 107.8(18) . . ?
C46 C45 C50 129.6(18) . . ?
C44 C45 C50 122.1(18) . . ?
C46 C45 Ir1 73.4(11) . . ?
C44 C45 Ir1 69.9(10) . . ?
C50 C45 Ir1 128.3(13) . . ?
C45 C46 C42 106.6(18) . . ?
C45 C46 C51 124.8(18) . . ?
C42 C46 C51 128.5(19) . . ?
C45 C46 Ir1 68.5(10) . . ?
C42 C46 Ir1 68.0(10) . . ?
C51 C46 Ir1 130.0(13) . . ?
C56 C52 C53 111(2) . . ?
C56 C52 C57 124(2) . . ?
C53 C52 C57 125(2) . . ?
C56 C52 Ir2 70.8(12) . . ?
C53 C52 Ir2 70.8(12) . . ?
C57 C52 Ir2 124.2(16) . . ?
C54 C53 C58 132(2) . . ?
C54 C53 C52 104(2) . . ?
C58 C53 C52 124(2) . . ?
C54 C53 Ir2 69.5(13) . . ?
C58 C53 Ir2 128.4(16) . . ?
C52 C53 Ir2 69.6(12) . . ?
C53 C54 C55 112(2) . . ?
C53 C54 C59 127(2) . . ?
C55 C54 C59 121(2) . . ?
C53 C54 Ir2 73.1(15) . . ?
C55 C54 Ir2 70.4(13) . . ?
C59 C54 Ir2 126.7(14) . . ?
C56 C55 C54 105(2) . . ?
C56 C55 C61 129(2) . . ?
C54 C55 C61 125(2) . . ?
C56 C55 Ir2 70.7(14) . . ?
C54 C55 Ir2 69.4(13) . . ?
C61 C55 Ir2 128.5(15) . . ?
C52 C56 C55 108(2) . . ?
C52 C56 C60 129(2) . . ?
C55 C56 C60 123(2) . . ?
C52 C56 Ir2 71.4(12) . . ?
C55 C56 Ir2 70.1(12) . . ?
C60 C56 Ir2 130.2(15) . . ?
N10 C100 C101 120.2(17) . . ?
C100 C101 C102 123.4(19) . . ?
C100 C101 O11 113.0(16) . . ?
C102 C101 O11 123.6(16) . . ?
C101 C102 C103 115.3(17) . . ?
C104 C103 C102 121.0(17) . . ?
N10 C104 C103 120.5(17) . . ?
N10 C104 C105 118.1(16) . . ?
C103 C104 C105 121.3(17) . . ?
O10 C105 N11 128.8(18) . . ?
O10 C105 C104 121.9(17) . . ?
N11 C105 C104 109.3(16) . . ?
C107 C106 C111 122.6(18) . . ?
C107 C106 N11 121.5(17) . . ?
C111 C106 N11 115.7(17) . . ?
C108 C107 C106 120.8(19) . . ?
C107 C108 C109 121.9(19) . . ?
C110 C109 C108 116.3(18) . . ?
C109 C110 O15 125.1(18) . . ?
C109 C110 C111 123.5(19) . . ?
O15 C110 C111 111.3(17) . . ?
C106 C111 C110 114.8(18) . . ?
O15 C112 C113 111.6(16) . . ?
C118 C113 C114 119(2) . . ?
C118 C113 C112 123(2) . . ?
C114 C113 C112 118.4(19) . . ?
C115 C114 C113 119(2) . . ?
C114 C115 C116 121(2) . . ?
C117 C116 C115 117(2) . . ?
C116 C117 C118 124(2) . . ?
C116 C117 C119 121(2) . . ?
C118 C117 C119 115(2) . . ?
C117 C118 C113 119(2) . . ?
O14 C119 C117 108.4(18) . . ?
C122 C121 C126 116(2) . . ?
C121 C122 C123 124(2) . . ?
C122 C123 C124 117(2) . . ?
C125 C124 C123 120.5(19) . . ?
C125 C124 N13 121.9(19) . . ?
C123 C124 N13 117.5(18) . . ?
C126 C125 C124 119(2) . . ?
C125 C126 O14 125(2) . . ?
C125 C126 C121 123(2) . . ?
O14 C126 C121 112(2) . . ?
O13 C127 N13 127.3(17) . . ?
O13 C127 C128 119.7(16) . . ?
N13 C127 C128 112.8(16) . . ?
N12 C128 C129 122.3(16) . . ?
N12 C128 C127 114.1(16) . . ?
C129 C128 C127 123.6(16) . . ?
C128 C129 C130 119.2(17) . . ?
C131 C130 C129 119.7(17) . . ?
C130 C131 O12 127.7(18) . . ?
C130 C131 C132 117.9(18) . . ?
O12 C131 C132 114.2(16) . . ?
N12 C132 C131 124.5(16) . . ?
O12 C133 C134 112.6(15) . . ?
C139 C134 C135 117.8(19) . . ?
C139 C134 C133 121.2(18) . . ?
C135 C134 C133 120.9(17) . . ?
C134 C135 C136 120.5(19) . . ?
C137 C136 C135 117(2) . . ?
C138 C137 C136 126(2) . . ?
C137 C138 C139 113.2(19) . . ?
C137 C138 C140 126(2) . . ?
C139 C138 C140 120.9(19) . . ?
C134 C139 C138 125.3(19) . . ?
O11 C140 C138 113.3(16) . . ?
C145 C141 C142 106.7(17) . . ?
C145 C141 C146 126.3(17) . . ?
C142 C141 C146 126.6(17) . . ?
C145 C141 Ir3 70.6(10) . . ?
C142 C141 Ir3 70.4(10) . . ?
C146 C141 Ir3 129.2(13) . . ?
C143 C142 C141 108.0(17) . . ?
C143 C142 C147 128.4(18) . . ?
C141 C142 C147 123.5(17) . . ?
C143 C142 Ir3 72.3(10) . . ?
C141 C142 Ir3 70.2(10) . . ?
C147 C142 Ir3 126.7(13) . . ?
C142 C143 C144 108.9(17) . . ?
C142 C143 C148 123.3(17) . . ?
C144 C143 C148 127.7(17) . . ?
C142 C143 Ir3 69.8(11) . . ?
C144 C143 Ir3 71.4(11) . . ?
C148 C143 Ir3 128.0(12) . . ?
C145 C144 C143 107.8(17) . . ?
C145 C144 C149 127.1(17) . . ?
C143 C144 C149 125.1(18) . . ?
C145 C144 Ir3 69.5(11) . . ?
C143 C144 Ir3 70.6(11) . . ?
C149 C144 Ir3 125.6(12) . . ?
C144 C145 C141 108.7(17) . . ?
C144 C145 C150 127.2(17) . . ?
C141 C145 C150 124.1(17) . . ?
C144 C145 Ir3 72.6(11) . . ?
C141 C145 Ir3 70.4(10) . . ?
C150 C145 Ir3 125.0(12) . . ?
O13 Na1 O10 113.6(5) . . ?
O13 Na1 O1 92.3(4) . . ?
O10 Na1 O1 97.0(5) . . ?
O13 Na1 O4 90.5(5) . . ?
O10 Na1 O4 135.1(5) . . ?
O1 Na1 O4 120.3(5) . . ?
O13 Na1 O50 155.2(5) . . ?
O10 Na1 O50 77.8(5) . . ?
O1 Na1 O50 108.6(5) . . ?
O4 Na1 O50 67.7(5) . . ?
C2_1 C1_1 C5_1 108.0(11) . . ?
C2_1 C1_1 C10_1 124.4(13) . . ?
C5_1 C1_1 C10_1 127.6(13) . . ?
C2_1 C1_1 Ir4 70.6(6) . . ?
C5_1 C1_1 Ir4 69.1(8) . . ?
C10_1 C1_1 Ir4 126.6(10) . . ?
C1_1 C2_1 C3_1 106.7(10) . . ?
C1_1 C2_1 C9_1 126.2(13) . . ?
C3_1 C2_1 C9_1 127.0(13) . . ?
C1_1 C2_1 Ir4 71.2(6) . . ?
C3_1 C2_1 Ir4 70.7(6) . . ?
C9_1 C2_1 Ir4 125.5(10) . . ?
C4_1 C3_1 C2_1 109.0(11) . . ?
C4_1 C3_1 C8_1 123.9(12) . . ?
C2_1 C3_1 C8_1 127.0(13) . . ?
C4_1 C3_1 Ir4 71.6(8) . . ?
C2_1 C3_1 Ir4 70.7(6) . . ?
C8_1 C3_1 Ir4 126.2(10) . . ?
C5_1 C4_1 C3_1 107.5(11) . . ?
C5_1 C4_1 C7_1 128.2(13) . . ?
C3_1 C4_1 C7_1 124.2(12) . . ?
C5_1 C4_1 Ir4 69.1(9) . . ?
C3_1 C4_1 Ir4 70.6(8) . . ?
C7_1 C4_1 Ir4 128.6(12) . . ?
C4_1 C5_1 C1_1 108.7(11) . . ?
C4_1 C5_1 C6_1 125.4(13) . . ?
C1_1 C5_1 C6_1 125.4(12) . . ?
C4_1 C5_1 Ir4 72.8(9) . . ?
C1_1 C5_1 Ir4 72.3(8) . . ?
C6_1 C5_1 Ir4 127.3(12) . . ?
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 N2 2.087(13) . ?
Ir1 N1 2.089(13) . ?
Ir1 C42 2.131(18) . ?
Ir1 C44 2.134(17) . ?
Ir1 C45 2.139(17) . ?
Ir1 C43 2.191(18) . ?
Ir1 C46 2.204(18) . ?
Ir1 Cl1 2.399(5) . ?
Ir2 N4 2.055(14) . ?
Ir2 N3 2.103(14) . ?
Ir2 C54 2.13(2) . ?
Ir2 C55 2.15(2) . ?
Ir2 C56 2.15(2) . ?
Ir2 C52 2.16(2) . ?
Ir2 C53 2.18(2) . ?
Ir2 Cl2 2.395(6) . ?
Ir3 N11 2.079(14) . ?
Ir3 N10 2.104(13) . ?
Ir3 C141 2.147(17) . ?
Ir3 C142 2.149(17) . ?
Ir3 C145 2.150(18) . ?
Ir3 C143 2.181(18) . ?
Ir3 C144 2.190(18) . ?
Ir3 Cl3 2.398(5) . ?
Ir4 N12 2.060(14) . ?
Ir4 N13 2.088(14) . ?
Ir4 C5_1 2.130(17) . ?
Ir4 C2_1 2.164(13) . ?
Ir4 C3_1 2.165(14) . ?
Ir4 C1_1 2.172(14) . ?
Ir4 C4_1 2.178(16) . ?
Ir4 Cl4 2.404(5) . ?
O1 C6 1.258(18) . ?
O1 Na1 2.310(12) . ?
O2 C11 1.373(19) . ?
O2 C13 1.417(18) . ?
O3 C21 1.39(2) . ?
O3 C20 1.43(2) . ?
O4 C27 1.258(18) . ?
O4 Na1 2.355(13) . ?
O5 C31 1.41(2) . ?
O5 C33 1.409(18) . ?
O6 C2 1.352(18) . ?
O6 C40 1.444(19) . ?
O10 C105 1.206(18) . ?
O10 Na1 2.279(13) . ?
O11 C101 1.39(2) . ?
O11 C140 1.444(19) . ?
O12 C131 1.35(2) . ?
O12 C133 1.441(19) . ?
O13 C127 1.253(18) . ?
O13 Na1 2.258(12) . ?
O14 C119 1.36(2) . ?
O14 C126 1.38(2) . ?
O15 C110 1.40(2) . ?
O15 C112 1.50(2) . ?
N1 C1 1.354(19) . ?
N1 C5 1.383(19) . ?
N2 C6 1.326(19) . ?
N2 C7 1.44(2) . ?
N3 C32 1.334(19) . ?
N3 C28 1.35(2) . ?
N4 C27 1.28(2) . ?
N4 C25 1.45(2) . ?
N10 C100 1.35(2) . ?
N10 C104 1.36(2) . ?
N11 C105 1.38(2) . ?
N11 C106 1.44(2) . ?
N12 C132 1.342(19) . ?
N12 C128 1.359(19) . ?
N13 C127 1.34(2) . ?
N13 C124 1.43(2) . ?
C1 C2 1.39(2) . ?
C2 C3 1.41(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.36(2) . ?
C5 C6 1.48(2) . ?
C7 C12 1.38(2) . ?
C7 C8 1.40(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.41(2) . ?
C10 C11 1.40(2) . ?
C11 C12 1.36(2) . ?
C13 C14 1.54(2) . ?
C14 C19 1.38(2) . ?
C14 C15 1.39(2) . ?
C15 C16 1.40(2) . ?
C16 C17 1.34(2) . ?
C17 C18 1.42(2) . ?
C18 C19 1.37(2) . ?
C18 C20 1.52(2) . ?
C21 C26 1.34(2) . ?
C21 C22 1.37(3) . ?
C22 C23 1.41(3) . ?
C23 C24 1.38(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.42(2) . ?
C27 C28 1.52(2) . ?
C28 C29 1.38(2) . ?
C29 C30 1.39(2) . ?
C30 C31 1.39(2) . ?
C31 C32 1.37(2) . ?
C33 C34 1.53(2) . ?
C34 C39 1.35(2) . ?
C34 C35 1.41(2) . ?
C35 C36 1.34(2) . ?
C36 C37 1.36(2) . ?
C37 C38 1.42(2) . ?
C38 C39 1.35(2) . ?
C38 C40 1.50(2) . ?
C42 C46 1.43(2) . ?
C42 C43 1.45(2) . ?
C42 C47 1.49(2) . ?
C44 C43 1.37(2) . ?
C44 C45 1.46(2) . ?
C44 C49 1.53(2) . ?
C43 C48 1.49(2) . ?
C45 C46 1.42(2) . ?
C45 C50 1.51(2) . ?
C46 C51 1.49(2) . ?
C52 C56 1.40(3) . ?
C52 C53 1.47(3) . ?
C52 C57 1.51(3) . ?
C53 C54 1.38(3) . ?
C53 C58 1.45(3) . ?
C54 C55 1.47(3) . ?
C54 C59 1.53(3) . ?
C55 C56 1.44(3) . ?
C55 C61 1.47(3) . ?
C56 C60 1.49(3) . ?
C100 C101 1.35(2) . ?
C101 C102 1.36(2) . ?
C102 C103 1.41(2) . ?
C103 C104 1.36(2) . ?
C104 C105 1.51(2) . ?
C106 C107 1.36(2) . ?
C106 C111 1.39(2) . ?
C107 C108 1.34(2) . ?
C108 C109 1.41(2) . ?
C109 C110 1.39(2) . ?
C110 C111 1.43(2) . ?
C112 C113 1.52(3) . ?
C113 C118 1.40(3) . ?
C113 C114 1.41(3) . ?
C114 C115 1.37(3) . ?
C115 C116 1.40(3) . ?
C116 C117 1.34(3) . ?
C117 C118 1.36(3) . ?
C117 C119 1.57(3) . ?
C121 C122 1.36(3) . ?
C121 C126 1.41(3) . ?
C122 C123 1.39(2) . ?
C123 C124 1.40(2) . ?
C124 C125 1.39(2) . ?
C125 C126 1.37(2) . ?
C127 C128 1.49(2) . ?
C128 C129 1.38(2) . ?
C129 C130 1.39(2) . ?
C130 C131 1.35(2) . ?
C131 C132 1.39(2) . ?
C133 C134 1.54(2) . ?
C134 C139 1.35(2) . ?
C134 C135 1.38(2) . ?
C135 C136 1.40(2) . ?
C136 C137 1.37(3) . ?
C137 C138 1.36(3) . ?
C138 C139 1.40(2) . ?
C138 C140 1.46(2) . ?
C141 C145 1.43(2) . ?
C141 C142 1.45(2) . ?
C141 C146 1.49(2) . ?
C142 C143 1.41(2) . ?
C142 C147 1.50(2) . ?
C143 C144 1.42(2) . ?
C143 C148 1.52(2) . ?
C144 C145 1.41(2) . ?
C144 C149 1.47(2) . ?
C145 C150 1.51(2) . ?
Na1 O50 2.416(13) . ?
C1_1 C2_1 1.416(15) . ?
C1_1 C5_1 1.419(15) . ?
C1_1 C10_1 1.513(15) . ?
C2_1 C3_1 1.431(14) . ?
C2_1 C9_1 1.510(15) . ?
C3_1 C4_1 1.406(15) . ?
C3_1 C8_1 1.514(15) . ?
C4_1 C5_1 1.405(15) . ?
C4_1 C7_1 1.528(15) . ?
C5_1 C6_1 1.529(16) . ?
