#------------------------------------------------------------------------------
#$Date: 2019-07-05 03:01:07 +0300 (Fri, 05 Jul 2019) $
#$Revision: 216749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/37/7123768.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_7123768
loop_
_publ_author_name
'Yang, Hong'
'Cui, Lili'
'Wang, Chenchen'
'Zhang, Hongwei'
'Ma, Yunsheng'
'Deng, Guang'
'Zhou, Zhiguo'
'Lin, Jiaomin'
'Yang, Shiping'
_publ_section_title
;
 Facile one-step dialysis strategy for fabrication of hollow complex
 nanoparticles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04618F
_journal_year                    2019
_chemical_formula_sum            'C176 H124 Ho2 Ir4 N20 O22'
_chemical_formula_weight         3969.60
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-05-31 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.560(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3420(9)
_cell_length_b                   33.629(2)
_cell_length_c                   15.9083(11)
_cell_measurement_reflns_used    39333
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.794
_cell_measurement_theta_min      0.550
_cell_volume                     7587.2(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39333
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.436
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.603
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.732
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         14066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0548
_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)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10259
_reflns_number_total             14066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04618f2.cif
_cod_data_source_block           mo_d8v18556_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7123768
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.803
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
Ir1 Ir 0.90472(2) 0.34628(2) 0.44250(2) 0.02024(10) Uani 1 1 d . .
Ho1 Ho 0.39009(3) 0.47623(2) 0.42239(3) 0.02065(12) Uani 1 1 d . .
Ir2 Ir 0.29754(3) 0.36699(2) 0.00638(2) 0.02380(11) Uani 1 1 d . .
N1 N 0.9148(7) 0.2936(3) 0.4995(6) 0.044(2) Uani 1 1 d . .
N2 N 0.8289(5) 0.3109(2) 0.3476(4) 0.0219(16) Uani 1 1 d . .
N4 N 0.9991(5) 0.3745(2) 0.5370(5) 0.0241(17) Uani 1 1 d . .
N5 N 0.8848(5) 0.40834(19) 0.4032(4) 0.0164(15) Uani 1 1 d . .
N6 N 0.7625(5) 0.3613(2) 0.4646(5) 0.0216(17) Uani 1 1 d . .
N8 N 0.3122(6) 0.4123(2) -0.0809(5) 0.0283(18) Uani 1 1 d . .
N10 N 0.2833(6) 0.3145(2) 0.0728(5) 0.0262(18) Uani 1 1 d . .
N11 N 0.3785(5) 0.4063(2) 0.0975(5) 0.0246(17) Uani 1 1 d . .
N12 N 0.1965(5) 0.3896(2) 0.0845(5) 0.0250(17) Uani 1 1 d . .
N13 N 0.4133(8) 0.3107(3) 0.6068(7) 0.062(3) Uani 1 1 d . .
O1 O 0.6866(5) 0.46644(18) 0.5316(4) 0.0285(15) Uani 1 1 d . .
O2 O 0.7204(4) 0.52348(18) 0.4755(4) 0.0281(15) Uani 1 1 d . .
O3 O 0.5115(4) 0.44917(18) 0.3696(4) 0.0264(14) Uani 1 1 d . .
O4 O 0.6447(5) 0.45645(19) 0.3138(4) 0.0305(15) Uani 1 1 d . .
O5 O 0.3455(5) 0.50910(18) 0.2948(4) 0.0323(16) Uani 1 1 d . .
O6 O 0.2374(5) 0.5071(2) 0.1764(4) 0.0403(18) Uani 1 1 d . .
O7 O 0.3014(5) 0.4313(2) 0.3341(4) 0.0323(16) Uani 1 1 d . .
O8 O 0.1565(6) 0.4560(3) 0.3403(5) 0.052(2) Uani 1 1 d . .
O9 O 0.5039(4) 0.52815(17) 0.4430(4) 0.0226(14) Uani 1 1 d . .
O10 O 0.5775(5) 0.58377(19) 0.4841(4) 0.0280(15) Uani 1 1 d . .
O11 O 0.5390(7) 0.2711(3) 0.5978(6) 0.063(2) Uani 1 1 d . .
C1 C 0.9587(8) 0.2857(3) 0.5844(7) 0.038(3) Uani 1 1 d . .
H1 H 0.991364 0.306218 0.617733 0.045 Uiso 1 1 calc R U
C2 C 0.9533(9) 0.2480(3) 0.6177(7) 0.049(3) Uani 1 1 d . .
H2 H 0.982545 0.242964 0.674317 0.058 Uiso 1 1 calc R U
C3 C 0.9056(9) 0.2166(4) 0.5701(8) 0.054(3) Uani 1 1 d . .
H3 H 0.902607 0.190889 0.594103 0.064 Uiso 1 1 calc R U
C4 C 0.8645(8) 0.2240(3) 0.4899(8) 0.042(3) Uani 1 1 d . .
H4 H 0.833337 0.203071 0.456951 0.051 Uiso 1 1 calc R U
C5 C 0.8667(7) 0.2619(3) 0.4541(6) 0.030(2) Uani 1 1 d . .
C6 C 0.8203(7) 0.2726(3) 0.3704(6) 0.029(2) Uani 1 1 d . .
C7 C 0.7688(8) 0.2452(3) 0.3146(8) 0.045(3) Uani 1 1 d . .
H7 H 0.765875 0.218096 0.331024 0.054 Uiso 1 1 calc R U
C8 C 0.7230(8) 0.2570(3) 0.2373(7) 0.045(3) Uani 1 1 d . .
H8 H 0.687800 0.238562 0.200025 0.054 Uiso 1 1 calc R U
C9 C 0.7291(8) 0.2966(3) 0.2142(7) 0.040(3) Uani 1 1 d . .
C10 C 0.6843(8) 0.3095(4) 0.1348(7) 0.047(3) Uani 1 1 d . .
H10 H 0.646819 0.291335 0.098503 0.056 Uiso 1 1 calc R U
C11 C 0.6937(9) 0.3485(4) 0.1084(7) 0.050(3) Uani 1 1 d . .
H11 H 0.660967 0.357223 0.055360 0.060 Uiso 1 1 calc R U
C12 C 0.7519(10) 0.3746(3) 0.1605(7) 0.049(3) Uani 1 1 d . .
H12 H 0.760665 0.400967 0.141496 0.058 Uiso 1 1 calc R U
C13 C 0.7972(8) 0.3625(3) 0.2403(7) 0.040(3) Uani 1 1 d . .
H13 H 0.836250 0.380476 0.275695 0.048 Uiso 1 1 calc R U
C14 C 0.7842(6) 0.3233(3) 0.2675(6) 0.026(2) Uani 1 1 d . .
C15 C 1.0375(7) 0.3161(3) 0.3217(6) 0.034(2) Uani 1 1 d . .
H15 H 0.984761 0.303467 0.289243 0.041 Uiso 1 1 calc R U
C16 C 1.1233(8) 0.3148(3) 0.2944(7) 0.041(3) Uani 1 1 d . .
H16 H 1.129859 0.300296 0.244310 0.049 Uiso 1 1 calc R U
C17 C 1.2011(8) 0.3341(3) 0.3384(8) 0.046(3) Uani 1 1 d . .
H17 H 1.260194 0.333475 0.318279 0.055 Uiso 1 1 calc R U
C18 C 1.1907(7) 0.3544(3) 0.4122(7) 0.036(2) Uani 1 1 d . .
H18 H 1.243084 0.368505 0.441632 0.043 Uiso 1 1 calc R U
C19 C 1.1056(7) 0.3548(3) 0.4442(6) 0.025(2) Uani 1 1 d . .
C20 C 1.0892(7) 0.3752(3) 0.5199(6) 0.027(2) Uani 1 1 d . .
C21 C 1.0261(7) 0.3363(3) 0.3984(6) 0.025(2) Uani 1 1 d . .
C22 C 1.1595(7) 0.3958(3) 0.5730(6) 0.031(2) Uani 1 1 d . .
H22 H 1.222271 0.395479 0.560640 0.038 Uiso 1 1 calc R U
C23 C 1.1404(8) 0.4156(3) 0.6402(7) 0.039(3) Uani 1 1 d . .
H23 H 1.189342 0.428907 0.676244 0.047 Uiso 1 1 calc R U
C24 C 1.0469(8) 0.4168(3) 0.6579(7) 0.039(3) Uani 1 1 d . .
C25 C 1.0235(10) 0.4400(4) 0.7268(7) 0.052(3) Uani 1 1 d . .
H25 H 1.071610 0.452626 0.765075 0.062 Uiso 1 1 calc R U
C26 C 0.9323(10) 0.4437(4) 0.7371(8) 0.058(4) Uani 1 1 d . .
H26 H 0.915261 0.461833 0.778086 0.070 Uiso 1 1 calc R U
C27 C 0.8624(9) 0.4210(4) 0.6876(7) 0.059(4) Uani 1 1 d . .
H27 H 0.798875 0.422857 0.697446 0.071 Uiso 1 1 calc R U
C28 C 0.8848(8) 0.3965(4) 0.6255(7) 0.047(3) Uani 1 1 d . .
H28 H 0.837588 0.380245 0.594336 0.056 Uiso 1 1 calc R U
C29 C 0.9775(7) 0.3951(3) 0.6077(6) 0.028(2) Uani 1 1 d . .
C30 C 0.9580(6) 0.4311(3) 0.3906(6) 0.023(2) Uani 1 1 d . .
H30 H 1.011830 0.418513 0.374377 0.028 Uiso 1 1 calc R U
C31 C 0.9596(7) 0.4717(3) 0.3997(6) 0.026(2) Uani 1 1 d . .
H31 H 1.010592 0.487330 0.386080 0.031 Uiso 1 1 calc R U
C32 C 0.8830(6) 0.4888(3) 0.4297(6) 0.026(2) Uani 1 1 d . .
H32 H 0.884022 0.516385 0.442749 0.032 Uiso 1 1 calc R U
C33 C 0.8056(6) 0.4664(2) 0.4410(5) 0.0206(19) Uani 1 1 d . .
C34 C 0.8077(7) 0.4260(3) 0.4252(5) 0.023(2) Uani 1 1 d . .
C35 C 0.7301(6) 0.3970(2) 0.4335(5) 0.0177(18) Uani 1 1 d . .
C36 C 0.6352(6) 0.4031(2) 0.4093(5) 0.0200(19) Uani 1 1 d . .
C37 C 0.5721(6) 0.3735(2) 0.4247(6) 0.023(2) Uani 1 1 d . .
H37 H 0.506299 0.377158 0.407712 0.028 Uiso 1 1 calc R U
C38 C 0.6059(6) 0.3387(3) 0.4648(6) 0.027(2) Uani 1 1 d . .
H38 H 0.564007 0.318974 0.480025 0.033 Uiso 1 1 calc R U
C39 C 0.7016(7) 0.3337(3) 0.4819(6) 0.026(2) Uani 1 1 d . .
H39 H 0.725526 0.309485 0.507186 0.032 Uiso 1 1 calc R U
C40 C 0.7330(6) 0.4867(3) 0.4850(5) 0.022(2) Uani 1 1 d . .
C41 C 0.5952(7) 0.4397(3) 0.3599(6) 0.026(2) Uani 1 1 d . .
C42 C 0.4535(7) 0.3091(3) -0.0268(6) 0.029(2) Uani 1 1 d . .
H42 H 0.432254 0.291147 0.012417 0.035 Uiso 1 1 calc R U
C43 C 0.5325(8) 0.2998(3) -0.0631(6) 0.037(3) Uani 1 1 d . .
H43 H 0.564391 0.275436 -0.048479 0.045 Uiso 1 1 calc R U
C44 C 0.5663(8) 0.3252(3) -0.1203(7) 0.043(3) Uani 1 1 d . .
H44 H 0.621098 0.318320 -0.144019 0.052 Uiso 1 1 calc R U
C45 C 0.5205(8) 0.3601(4) -0.1424(7) 0.046(3) Uani 1 1 d . .
H45 H 0.543761 0.377735 -0.180977 0.056 Uiso 1 1 calc R U
C46 C 0.4378(7) 0.3699(3) -0.1074(6) 0.030(2) Uani 1 1 d . .
C47 C 0.4045(7) 0.3444(3) -0.0469(7) 0.032(2) Uani 1 1 d . .
C48 C 0.3831(7) 0.4055(3) -0.1271(6) 0.031(2) Uani 1 1 d . .
C49 C 0.3971(8) 0.4313(3) -0.1940(7) 0.039(3) Uani 1 1 d . .
H49 H 0.446112 0.425065 -0.226009 0.047 Uiso 1 1 calc R U
C50 C 0.3458(8) 0.4638(3) -0.2152(7) 0.040(3) Uani 1 1 d . .
H50 H 0.356667 0.480006 -0.261706 0.048 Uiso 1 1 calc R U
C51 C 0.2740(7) 0.4733(3) -0.1656(6) 0.031(2) Uani 1 1 d . .
C52 C 0.2186(8) 0.5077(3) -0.1816(7) 0.037(3) Uani 1 1 d . .
H52 H 0.229006 0.524987 -0.226553 0.045 Uiso 1 1 calc R U
C53 C 0.1506(8) 0.5166(3) -0.1339(7) 0.042(3) Uani 1 1 d . .
H53 H 0.113905 0.540068 -0.144585 0.051 Uiso 1 1 calc R U
C54 C 0.1352(8) 0.4902(3) -0.0679(7) 0.044(3) Uani 1 1 d . .
H54 H 0.088066 0.496556 -0.033884 0.053 Uiso 1 1 calc R U
C55 C 0.1852(8) 0.4566(3) -0.0519(7) 0.041(3) Uani 1 1 d . .
H55 H 0.171143 0.439041 -0.008720 0.049 Uiso 1 1 calc R U
C56 C 0.2593(7) 0.4470(3) -0.0992(5) 0.025(2) Uani 1 1 d . .
C57 C 0.2025(8) 0.3386(3) -0.0779(6) 0.033(2) Uani 1 1 d . .
C58 C 0.1627(9) 0.3513(3) -0.1591(6) 0.046(3) Uani 1 1 d . .
H58 H 0.186746 0.374249 -0.183430 0.055 Uiso 1 1 calc R U
C59 C 0.0874(11) 0.3303(4) -0.2044(8) 0.066(4) Uani 1 1 d . .
H59 H 0.060951 0.339063 -0.259544 0.079 Uiso 1 1 calc R U
C60 C 0.0516(11) 0.2976(4) -0.1712(9) 0.070(4) Uani 1 1 d . .
H60 H -0.002134 0.284754 -0.201448 0.084 Uiso 1 1 calc R U
C61 C 0.0920(9) 0.2832(3) -0.0948(8) 0.049(3) Uani 1 1 d . .
H61 H 0.068943 0.259351 -0.073306 0.059 Uiso 1 1 calc R U
C62 C 0.1673(8) 0.3032(3) -0.0481(6) 0.032(2) Uani 1 1 d . .
C63 C 0.2120(8) 0.2912(3) 0.0383(7) 0.038(3) Uani 1 1 d . .
C64 C 0.1848(8) 0.2570(3) 0.0799(7) 0.044(3) Uani 1 1 d . .
H64 H 0.134775 0.240821 0.053076 0.052 Uiso 1 1 calc R U
C65 C 0.2301(9) 0.2474(3) 0.1583(8) 0.051(3) Uani 1 1 d . .
H65 H 0.208402 0.225760 0.188634 0.061 Uiso 1 1 calc R U
C66 C 0.3101(9) 0.2696(3) 0.1950(7) 0.041(3) Uani 1 1 d . .
C67 C 0.3641(12) 0.2593(4) 0.2734(8) 0.064(4) Uani 1 1 d . .
H67 H 0.343988 0.238057 0.305881 0.077 Uiso 1 1 calc R U
C68 C 0.4450(11) 0.2794(4) 0.3033(8) 0.060(4) Uani 1 1 d . .
H68 H 0.482434 0.271903 0.355168 0.072 Uiso 1 1 calc R U
C69 C 0.4713(9) 0.3110(3) 0.2563(7) 0.047(3) Uani 1 1 d . .
H69 H 0.528402 0.324610 0.276108 0.057 Uiso 1 1 calc R U
C70 C 0.4183(8) 0.3234(3) 0.1827(6) 0.039(3) Uani 1 1 d . .
H70 H 0.437984 0.345723 0.153327 0.047 Uiso 1 1 calc R U
C71 C 0.3361(7) 0.3037(3) 0.1506(6) 0.030(2) Uani 1 1 d . .
C72 C 0.4693(7) 0.4160(3) 0.0921(6) 0.031(2) Uani 1 1 d . .
H72 H 0.504094 0.400028 0.058477 0.037 Uiso 1 1 calc R U
C73 C 0.5112(7) 0.4477(3) 0.1334(6) 0.035(2) Uani 1 1 d . .
H73 H 0.575204 0.453751 0.130007 0.042 Uiso 1 1 calc R U
C74 C 0.4596(7) 0.4715(3) 0.1810(6) 0.029(2) Uani 1 1 d . .
H74 H 0.488720 0.493813 0.210934 0.034 Uiso 1 1 calc R U
C75 C 0.3649(7) 0.4629(3) 0.1851(6) 0.025(2) Uani 1 1 d . .
C76 C 0.3290(7) 0.4283(3) 0.1483(5) 0.023(2) Uani 1 1 d . .
C77 C 0.3104(7) 0.4950(3) 0.2209(6) 0.027(2) Uani 1 1 d . .
C78 C 0.2316(6) 0.4126(3) 0.1529(5) 0.023(2) Uani 1 1 d . .
C79 C 0.1777(7) 0.4194(3) 0.2175(6) 0.029(2) Uani 1 1 d . .
C80 C 0.0853(8) 0.4079(3) 0.2037(7) 0.044(3) Uani 1 1 d . .
H80 H 0.045645 0.414348 0.244528 0.053 Uiso 1 1 calc R U
C81 C 0.0488(7) 0.3874(4) 0.1324(7) 0.041(3) Uani 1 1 d . .
H81 H -0.016002 0.380365 0.122608 0.049 Uiso 1 1 calc R U
C82 C 0.1067(7) 0.3773(3) 0.0756(7) 0.035(2) Uani 1 1 d . .
H82 H 0.082959 0.361012 0.028411 0.042 Uiso 1 1 calc R U
C83 C 0.2133(7) 0.4379(3) 0.3058(6) 0.030(2) Uani 1 1 d . .
C84 C 0.5161(7) 0.5657(3) 0.4367(6) 0.027(2) Uani 1 1 d . .
C86 C 0.4955(10) 0.2921(4) 0.6396(8) 0.056(3) Uani 1 1 d . .
H86 H 0.519470 0.295896 0.697968 0.067 Uiso 1 1 calc R U
C88 C 0.3741(10) 0.3078(5) 0.5180(9) 0.082(5) Uani 1 1 d . .
H88A H 0.306093 0.302958 0.512619 0.122 Uiso 1 1 calc R U
H88B H 0.404185 0.285735 0.491916 0.122 Uiso 1 1 calc R U
H88C H 0.385486 0.332664 0.489115 0.122 Uiso 1 1 calc R U
C87 C 0.3673(11) 0.3380(4) 0.6592(12) 0.087(5) Uani 1 1 d . .
H87A H 0.299088 0.333435 0.649128 0.131 Uiso 1 1 calc R U
H87B H 0.380627 0.365456 0.644141 0.131 Uiso 1 1 calc R U
H87C H 0.391470 0.333388 0.719291 0.131 Uiso 1 1 calc R U
C85 C 0.4469(8) 0.5876(3) 0.3716(7) 0.041(3) Uani 1 1 d . .
H85A H 0.466194 0.615470 0.368910 0.061 Uiso 1 1 calc R U
H85B H 0.383736 0.586283 0.387997 0.061 Uiso 1 1 calc R U
H85C H 0.445870 0.575214 0.315688 0.061 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ho Ho -0.2175 4.6783 '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
N1 Ir1 C21 90.1(4) . .
N1 Ir1 N2 79.5(3) . .
C21 Ir1 N2 92.1(3) . .
N1 Ir1 N4 94.7(3) . .
C21 Ir1 N4 79.9(3) . .
N2 Ir1 N4 170.2(3) . .
N1 Ir1 N6 98.0(3) . .
C21 Ir1 N6 168.4(3) . .
N2 Ir1 N6 81.4(3) . .
N4 Ir1 N6 107.4(3) . .
N1 Ir1 N5 168.6(3) . .
C21 Ir1 N5 98.3(3) . .
N2 Ir1 N5 107.7(3) . .
N4 Ir1 N5 79.3(3) . .
N6 Ir1 N5 74.8(3) . .
O3 Ho1 O7 83.9(2) . .
O3 Ho1 O5 89.7(2) . .
O7 Ho1 O5 74.0(2) . .
O3 Ho1 O9 78.1(2) . .
O7 Ho1 O9 150.2(2) . .
O5 Ho1 O9 82.2(2) . .
O3 Ho1 O1 149.7(2) . 3_666
O7 Ho1 O1 118.5(2) . 3_666
O5 Ho1 O1 78.6(2) . 3_666
O9 Ho1 O1 72.7(2) . 3_666
O3 Ho1 O2 150.9(2) . 3_666
O7 Ho1 O2 93.1(2) . 3_666
O5 Ho1 O2 117.4(2) . 3_666
O9 Ho1 O2 114.0(2) . 3_666
O1 Ho1 O2 54.3(2) 3_666 3_666
O3 Ho1 O9 83.5(2) . 3_666
O7 Ho1 O9 135.1(2) . 3_666
O5 Ho1 O9 148.5(2) . 3_666
O9 Ho1 O9 66.3(2) . 3_666
O1 Ho1 O9 92.0(2) 3_666 3_666
O2 Ho1 O9 78.3(2) 3_666 3_666
O3 Ho1 O10 79.0(2) . 3_666
O7 Ho1 O10 82.6(2) . 3_666
O5 Ho1 O10 155.0(2) . 3_666
O9 Ho1 O10 116.5(2) . 3_666
O1 Ho1 O10 121.4(2) 3_666 3_666
O2 Ho1 O10 71.9(2) 3_666 3_666
O9 Ho1 O10 52.7(2) 3_666 3_666
O3 Ho1 C40 168.6(2) . 3_666
O7 Ho1 C40 106.4(2) . 3_666
O5 Ho1 C40 97.9(3) . 3_666
O9 Ho1 C40 94.3(2) . 3_666
O1 Ho1 C40 27.3(2) 3_666 3_666
O2 Ho1 C40 27.1(2) 3_666 3_666
O9 Ho1 C40 85.6(2) 3_666 3_666
O10 Ho1 C40 97.1(2) 3_666 3_666
O3 Ho1 C84 77.8(2) . 3_666
O7 Ho1 C84 108.1(3) . 3_666
O5 Ho1 C84 166.9(3) . 3_666
O9 Ho1 C84 91.2(3) . 3_666
O1 Ho1 C84 110.4(2) 3_666 3_666
O2 Ho1 C84 75.6(2) 3_666 3_666
O9 Ho1 C84 27.0(2) 3_666 3_666
O10 Ho1 C84 25.9(2) 3_666 3_666
C40 Ho1 C84 93.9(3) 3_666 3_666
C57 Ir2 C47 91.3(4) . .
C57 Ir2 N10 80.1(3) . .
C47 Ir2 N10 91.8(3) . .
C57 Ir2 N8 91.7(3) . .
C47 Ir2 N8 80.6(4) . .
N10 Ir2 N8 168.7(3) . .
C57 Ir2 N11 168.7(4) . .
C47 Ir2 N11 98.4(3) . .
N10 Ir2 N11 105.1(3) . .
N8 Ir2 N11 84.4(3) . .
C57 Ir2 N12 96.0(4) . .
C47 Ir2 N12 170.4(4) . .
N10 Ir2 N12 83.3(3) . .
N8 Ir2 N12 105.4(3) . .
N11 Ir2 N12 75.0(3) . .
C5 N1 C1 117.3(9) . .
C5 N1 Ir1 116.4(7) . .
C1 N1 Ir1 126.1(7) . .
C6 N2 C14 118.7(8) . .
C6 N2 Ir1 114.0(6) . .
C14 N2 Ir1 127.3(6) . .
C20 N4 C29 119.0(8) . .
C20 N4 Ir1 113.4(6) . .
C29 N4 Ir1 127.3(6) . .
C30 N5 C34 118.6(7) . .
C30 N5 Ir1 121.2(6) . .
C34 N5 Ir1 115.1(5) . .
C39 N6 C35 119.6(8) . .
C39 N6 Ir1 122.0(6) . .
C35 N6 Ir1 115.1(6) . .
C48 N8 C56 117.0(8) . .
C48 N8 Ir2 113.1(6) . .
C56 N8 Ir2 129.8(6) . .
C63 N10 C71 119.3(8) . .
C63 N10 Ir2 114.4(7) . .
C71 N10 Ir2 126.1(6) . .
C72 N11 C76 119.6(8) . .
C72 N11 Ir2 121.8(6) . .
C76 N11 Ir2 116.8(6) . .
C82 N12 C78 119.6(8) . .
C82 N12 Ir2 122.8(6) . .
C78 N12 Ir2 116.9(6) . .
C86 N13 C88 122.0(12) . .
C86 N13 C87 120.4(12) . .
C88 N13 C87 117.2(12) . .
C40 O1 Ho1 92.9(5) . 3_666
C40 O2 Ho1 91.1(5) . 3_666
C41 O3 Ho1 161.4(6) . .
C77 O5 Ho1 129.7(6) . .
C83 O7 Ho1 121.2(6) . .
C84 O9 Ho1 144.3(6) . .
C84 O9 Ho1 93.0(5) . 3_666
Ho1 O9 Ho1 113.7(2) . 3_666
C84 O10 Ho1 91.1(6) . 3_666
C2 C1 N1 119.4(10) . .
C2 C1 H1 120.3 . .
N1 C1 H1 120.3 . .
C1 C2 C3 122.0(11) . .
C1 C2 H2 119.0 . .
C3 C2 H2 119.0 . .
C4 C3 C2 118.6(10) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 121.5(11) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 N1 121.2(10) . .
C4 C5 C6 124.7(9) . .
N1 C5 C6 114.1(8) . .
N2 C6 C7 121.0(9) . .
N2 C6 C5 116.0(8) . .
C7 C6 C5 123.0(9) . .
C8 C7 C6 120.9(10) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 118.5(10) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C8 C9 C14 120.5(10) . .
C8 C9 C10 119.8(10) . .
C14 C9 C10 119.6(10) . .
C11 C10 C9 120.8(10) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 119.5(11) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 120.7(11) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C12 C13 C14 119.2(10) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C9 C14 N2 120.2(9) . .
C9 C14 C13 120.2(9) . .
N2 C14 C13 119.5(8) . .
C16 C15 C21 120.7(10) . .
C16 C15 H15 119.6 . .
C21 C15 H15 119.6 . .
C15 C16 C17 121.3(10) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C18 C17 C16 118.6(10) . .
C18 C17 H17 120.7 . .
C16 C17 H17 120.7 . .
C17 C18 C19 121.7(10) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C21 119.7(9) . .
C18 C19 C20 125.0(9) . .
C21 C19 C20 115.1(8) . .
N4 C20 C22 120.6(9) . .
N4 C20 C19 116.0(8) . .
C22 C20 C19 123.4(9) . .
C19 C21 C15 117.8(9) . .
C19 C21 Ir1 115.2(6) . .
C15 C21 Ir1 126.6(7) . .
C23 C22 C20 121.4(9) . .
C23 C22 H22 119.3 . .
C20 C22 H22 119.3 . .
C22 C23 C24 119.6(10) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C29 C24 C23 119.4(9) . .
C29 C24 C25 120.0(10) . .
C23 C24 C25 120.6(11) . .
C26 C25 C24 119.3(11) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C25 C26 C27 120.3(11) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 120.7(12) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 120.0(11) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C24 C29 N4 119.9(9) . .
C24 C29 C28 119.1(9) . .
N4 C29 C28 120.8(9) . .
N5 C30 C31 123.7(8) . .
N5 C30 H30 118.1 . .
C31 C30 H30 118.1 . .
C30 C31 C32 116.5(8) . .
C30 C31 H31 121.8 . .
C32 C31 H31 121.8 . .
C33 C32 C31 121.0(8) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 118.3(8) . .
C32 C33 C40 116.2(7) . .
C34 C33 C40 124.5(8) . .
N5 C34 C33 121.4(8) . .
N5 C34 C35 112.6(7) . .
C33 C34 C35 125.9(8) . .
N6 C35 C36 120.4(8) . .
N6 C35 C34 113.0(8) . .
C36 C35 C34 126.5(8) . .
C35 C36 C37 119.2(8) . .
C35 C36 C41 123.0(8) . .
C37 C36 C41 117.6(8) . .
C38 C37 C36 119.6(9) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C39 C38 C37 117.8(9) . .
C39 C38 H38 121.1 . .
C37 C38 H38 121.1 . .
N6 C39 C38 122.9(9) . .
N6 C39 H39 118.6 . .
C38 C39 H39 118.6 . .
O2 C40 O1 121.5(8) . .
O2 C40 C33 119.2(8) . .
O1 C40 C33 119.3(8) . .
O2 C40 Ho1 61.9(5) . 3_666
O1 C40 Ho1 59.8(4) . 3_666
C33 C40 Ho1 175.4(6) . 3_666
O4 C41 O3 126.6(9) . .
O4 C41 C36 118.0(8) . .
O3 C41 C36 115.3(8) . .
C43 C42 C47 120.9(10) . .
C43 C42 H42 119.5 . .
C47 C42 H42 119.5 . .
C42 C43 C44 121.5(10) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C45 C44 C43 119.8(11) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C44 C45 C46 119.8(11) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C45 C46 C47 120.4(9) . .
C45 C46 C48 124.6(9) . .
C47 C46 C48 115.0(9) . .
C42 C47 C46 117.5(9) . .
C42 C47 Ir2 128.1(8) . .
C46 C47 Ir2 114.2(7) . .
N8 C48 C49 120.4(9) . .
N8 C48 C46 116.7(8) . .
C49 C48 C46 122.8(9) . .
C50 C49 C48 124.1(10) . .
C50 C49 H49 118.0 . .
C48 C49 H49 118.0 . .
C49 C50 C51 117.5(10) . .
C49 C50 H50 121.2 . .
C51 C50 H50 121.2 . .
C52 C51 C56 120.4(9) . .
C52 C51 C50 121.4(9) . .
C56 C51 C50 118.2(9) . .
C53 C52 C51 121.0(10) . .
C53 C52 H52 119.5 . .
C51 C52 H52 119.5 . .
C52 C53 C54 118.8(10) . .
C52 C53 H53 120.6 . .
C54 C53 H53 120.6 . .
C55 C54 C53 121.9(10) . .
C55 C54 H54 119.0 . .
C53 C54 H54 119.0 . .
C54 C55 C56 120.6(10) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
N8 C56 C51 122.6(8) . .
N8 C56 C55 120.2(8) . .
C51 C56 C55 117.2(9) . .
C58 C57 C62 117.0(10) . .
C58 C57 Ir2 127.9(8) . .
C62 C57 Ir2 114.9(7) . .
C59 C58 C57 119.9(11) . .
C59 C58 H58 120.1 . .
C57 C58 H58 120.1 . .
C60 C59 C58 121.3(12) . .
C60 C59 H59 119.4 . .
C58 C59 H59 119.4 . .
C59 C60 C61 120.3(11) . .
C59 C60 H60 119.9 . .
C61 C60 H60 119.9 . .
C60 C61 C62 120.1(11) . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C61 C62 C57 121.3(10) . .
C61 C62 C63 124.0(10) . .
C57 C62 C63 114.5(9) . .
N10 C63 C64 122.2(10) . .
N10 C63 C62 114.9(9) . .
C64 C63 C62 122.9(10) . .
C65 C64 C63 119.9(11) . .
C65 C64 H64 120.1 . .
C63 C64 H64 120.1 . .
C64 C65 C66 119.9(10) . .
C64 C65 H65 120.1 . .
C66 C65 H65 120.1 . .
C67 C66 C65 122.4(11) . .
C67 C66 C71 119.2(12) . .
C65 C66 C71 118.4(10) . .
C68 C67 C66 120.7(12) . .
C68 C67 H67 119.7 . .
C66 C67 H67 119.7 . .
C67 C68 C69 118.6(12) . .
C67 C68 H68 120.7 . .
C69 C68 H68 120.7 . .
C70 C69 C68 122.5(13) . .
C70 C69 H69 118.8 . .
C68 C69 H69 118.8 . .
C69 C70 C71 120.5(11) . .
C69 C70 H70 119.7 . .
C71 C70 H70 119.7 . .
C70 C71 N10 121.4(9) . .
C70 C71 C66 118.3(10) . .
N10 C71 C66 120.1(10) . .
C73 C72 N11 121.4(9) . .
C73 C72 H72 119.3 . .
N11 C72 H72 119.3 . .
C72 C73 C74 119.2(9) . .
C72 C73 H73 120.4 . .
C74 C73 H73 120.4 . .
C73 C74 C75 120.3(9) . .
C73 C74 H74 119.9 . .
C75 C74 H74 119.9 . .
C76 C75 C74 117.6(9) . .
C76 C75 C77 126.3(9) . .
C74 C75 C77 115.7(8) . .
C75 C76 N11 121.1(8) . .
C75 C76 C78 124.8(8) . .
N11 C76 C78 113.9(8) . .
O6 C77 O5 125.3(9) . .
O6 C77 C75 117.6(8) . .
O5 C77 C75 117.1(9) . .
N12 C78 C79 119.9(8) . .
N12 C78 C76 113.3(7) . .
C79 C78 C76 126.9(8) . .
C80 C79 C78 117.8(9) . .
C80 C79 C83 116.1(9) . .
C78 C79 C83 126.0(9) . .
C81 C80 C79 121.3(10) . .
C81 C80 H80 119.4 . .
C79 C80 H80 119.4 . .
C82 C81 C80 118.9(10) . .
C82 C81 H81 120.5 . .
C80 C81 H81 120.5 . .
N12 C82 C81 121.6(10) . .
N12 C82 H82 119.2 . .
C81 C82 H82 119.2 . .
O8 C83 O7 128.0(9) . .
O8 C83 C79 117.3(9) . .
O7 C83 C79 114.7(8) . .
O10 C84 O9 122.2(9) . .
O10 C84 C85 121.0(9) . .
O9 C84 C85 116.7(9) . .
O10 C84 Ho1 63.0(5) . 3_666
O9 C84 Ho1 59.9(5) . 3_666
C85 C84 Ho1 167.1(7) . 3_666
O11 C86 N13 123.0(12) . .
O11 C86 H86 118.5 . .
N13 C86 H86 118.5 . .
N13 C88 H88A 109.5 . .
N13 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
N13 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
N13 C87 H87A 109.5 . .
N13 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
N13 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 1.986(9) .
Ir1 C21 1.999(9) .
Ir1 N2 2.094(7) .
Ir1 N4 2.095(8) .
Ir1 N6 2.180(7) .
Ir1 N5 2.185(7) .
Ho1 O3 2.236(6) .
Ho1 O7 2.311(7) .
Ho1 O5 2.316(6) .
Ho1 O9 2.379(6) .
Ho1 O1 2.387(6) 3_666
Ho1 O2 2.433(6) 3_666
Ho1 O9 2.439(6) 3_666
Ho1 O10 2.509(6) 3_666
Ho1 C40 2.759(9) 3_666
Ho1 C84 2.815(10) 3_666
Ir2 C57 2.006(10) .
Ir2 C47 2.010(10) .
Ir2 N10 2.082(7) .
Ir2 N8 2.093(8) .
Ir2 N11 2.167(7) .
Ir2 N12 2.182(7) .
N1 C5 1.409(13) .
N1 C1 1.429(13) .
N2 C6 1.351(11) .
N2 C14 1.401(11) .
N4 C20 1.360(12) .
N4 C29 1.395(12) .
N5 C30 1.339(11) .
N5 C34 1.346(11) .
N6 C39 1.332(11) .
N6 C35 1.353(11) .
N8 C48 1.360(12) .
N8 C56 1.400(12) .
N10 C63 1.340(13) .
N10 C71 1.399(12) .
N11 C72 1.358(12) .
N11 C76 1.369(11) .
N12 C82 1.340(12) .
N12 C78 1.368(11) .
N13 C86 1.367(16) .
N13 C88 1.444(17) .
N13 C87 1.461(17) .
O1 C40 1.267(10) .
O2 C40 1.255(10) .
O3 C41 1.273(11) .
O4 C41 1.230(11) .
O5 C77 1.298(11) .
O6 C77 1.242(11) .
O7 C83 1.296(12) .
O8 C83 1.212(11) .
O9 C84 1.281(10) .
O10 C84 1.230(11) .
O11 C86 1.205(14) .
C1 C2 1.381(14) .
C1 H1 0.9500 .
C2 C3 1.415(17) .
C2 H2 0.9500 .
C3 C4 1.346(16) .
C3 H3 0.9500 .
C4 C5 1.397(13) .
C4 H4 0.9500 .
C5 C6 1.442(14) .
C6 C7 1.410(14) .
C7 C8 1.365(15) .
C7 H7 0.9500 .
C8 C9 1.388(15) .
C8 H8 0.9500 .
C9 C14 1.395(13) .
C9 C10 1.397(15) .
C10 C11 1.389(16) .
C10 H10 0.9500 .
C11 C12 1.397(16) .
C11 H11 0.9500 .
C12 C13 1.398(15) .
C12 H12 0.9500 .
C13 C14 1.409(14) .
C13 H13 0.9500 .
C15 C16 1.365(14) .
C15 C21 1.427(13) .
C15 H15 0.9500 .
C16 C17 1.388(15) .
C16 H16 0.9500 .
C17 C18 1.385(15) .
C17 H17 0.9500 .
C18 C19 1.391(13) .
C18 H18 0.9500 .
C19 C21 1.404(13) .
C19 C20 1.436(13) .
C20 C22 1.398(13) .
C22 C23 1.321(14) .
C22 H22 0.9500 .
C23 C24 1.412(15) .
C23 H23 0.9500 .
C24 C29 1.388(14) .
C24 C25 1.425(14) .
C25 C26 1.347(17) .
C25 H25 0.9500 .
C26 C27 1.405(18) .
C26 H26 0.9500 .
C27 C28 1.362(15) .
C27 H27 0.9500 .
C28 C29 1.400(14) .
C28 H28 0.9500 .
C30 C31 1.373(12) .
C30 H30 0.9500 .
C31 C32 1.386(12) .
C31 H31 0.9500 .
C32 C33 1.375(12) .
C32 H32 0.9500 .
C33 C34 1.384(12) .
C33 C40 1.503(12) .
C34 C35 1.499(12) .
C35 C36 1.375(12) .
C36 C37 1.390(12) .
C36 C41 1.527(12) .
C37 C38 1.387(13) .
C37 H37 0.9500 .
C38 C39 1.369(13) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C42 C43 1.382(14) .
C42 C47 1.391(13) .
C42 H42 0.9500 .
C43 C44 1.387(15) .
C43 H43 0.9500 .
C44 C45 1.365(15) .
C44 H44 0.9500 .
C45 C46 1.421(14) .
C45 H45 0.9500 .
C46 C47 1.425(13) .
C46 C48 1.439(14) .
C48 C49 1.410(13) .
C49 C50 1.334(15) .
C49 H49 0.9500 .
C50 C51 1.424(14) .
C50 H50 0.9500 .
C51 C52 1.403(14) .
C51 C56 1.418(12) .
C52 C53 1.356(15) .
C52 H52 0.9500 .
C53 C54 1.416(15) .
C53 H53 0.9500 .
C54 C55 1.344(14) .
C54 H54 0.9500 .
C55 C56 1.427(13) .
C55 H55 0.9500 .
C57 C58 1.401(14) .
C57 C62 1.403(13) .
C58 C59 1.397(16) .
C58 H58 0.9500 .
C59 C60 1.353(17) .
C59 H59 0.9500 .
C60 C61 1.355(17) .
C60 H60 0.9500 .
C61 C62 1.390(15) .
C61 H61 0.9500 .
C62 C63 1.482(15) .
C63 C64 1.411(14) .
C64 C65 1.358(16) .
C64 H64 0.9500 .
C65 C66 1.420(17) .
C65 H65 0.9500 .
C66 C67 1.412(16) .
C66 C71 1.424(14) .
C67 C68 1.37(2) .
C67 H67 0.9500 .
C68 C69 1.383(17) .
C68 H68 0.9500 .
C69 C70 1.362(14) .
C69 H69 0.9500 .
C70 C71 1.383(15) .
C70 H70 0.9500 .
C72 C73 1.347(13) .
C72 H72 0.9500 .
C73 C74 1.389(13) .
C73 H73 0.9500 .
C74 C75 1.400(13) .
C74 H74 0.9500 .
C75 C76 1.368(12) .
C75 C77 1.495(13) .
C76 C78 1.504(12) .
C78 C79 1.394(12) .
C79 C80 1.366(14) .
C79 C83 1.552(13) .
C80 C81 1.362(14) .
C80 H80 0.9500 .
C81 C82 1.359(14) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C84 C85 1.516(14) .
C86 H86 0.9500 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 0.7(15) . .
Ir1 N1 C1 C2 174.6(8) . .
N1 C1 C2 C3 0.2(17) . .
C1 C2 C3 C4 0.1(19) . .
C2 C3 C4 C5 -1.2(18) . .
C3 C4 C5 N1 2.2(17) . .
C3 C4 C5 C6 -176.7(11) . .
C1 N1 C5 C4 -1.8(15) . .
Ir1 N1 C5 C4 -176.4(8) . .
C1 N1 C5 C6 177.1(9) . .
Ir1 N1 C5 C6 2.6(11) . .
C14 N2 C6 C7 1.0(14) . .
Ir1 N2 C6 C7 178.0(8) . .
C14 N2 C6 C5 -179.1(8) . .
Ir1 N2 C6 C5 -2.0(10) . .
C4 C5 C6 N2 178.7(9) . .
N1 C5 C6 N2 -0.3(13) . .
C4 C5 C6 C7 -1.4(16) . .
N1 C5 C6 C7 179.7(10) . .
N2 C6 C7 C8 -2.6(17) . .
C5 C6 C7 C8 177.4(10) . .
C6 C7 C8 C9 0.7(18) . .
C7 C8 C9 C14 2.8(17) . .
C7 C8 C9 C10 179.0(11) . .
C8 C9 C10 C11 -176.3(11) . .
C14 C9 C10 C11 -0.1(17) . .
C9 C10 C11 C12 2.6(18) . .
C10 C11 C12 C13 -2.8(19) . .
C11 C12 C13 C14 0.5(18) . .
C8 C9 C14 N2 -4.4(16) . .
C10 C9 C14 N2 179.4(9) . .
C8 C9 C14 C13 174.1(10) . .
C10 C9 C14 C13 -2.1(16) . .
C6 N2 C14 C9 2.5(13) . .
Ir1 N2 C14 C9 -174.1(7) . .
C6 N2 C14 C13 -176.0(9) . .
Ir1 N2 C14 C13 7.4(12) . .
C12 C13 C14 C9 1.9(16) . .
C12 C13 C14 N2 -179.6(10) . .
C21 C15 C16 C17 -2.4(17) . .
C15 C16 C17 C18 1.3(18) . .
C16 C17 C18 C19 2.1(17) . .
C17 C18 C19 C21 -4.2(15) . .
C17 C18 C19 C20 -179.6(10) . .
C29 N4 C20 C22 1.0(13) . .
Ir1 N4 C20 C22 174.8(7) . .
C29 N4 C20 C19 -177.6(8) . .
Ir1 N4 C20 C19 -3.7(10) . .
C18 C19 C20 N4 175.0(9) . .
C21 C19 C20 N4 -0.6(12) . .
C18 C19 C20 C22 -3.5(15) . .
C21 C19 C20 C22 -179.2(9) . .
C18 C19 C21 C15 2.9(13) . .
C20 C19 C21 C15 178.8(8) . .
C18 C19 C21 Ir1 -170.9(7) . .
C20 C19 C21 Ir1 5.0(10) . .
C16 C15 C21 C19 0.3(14) . .
C16 C15 C21 Ir1 173.3(8) . .
N4 C20 C22 C23 -1.2(15) . .
C19 C20 C22 C23 177.2(9) . .
C20 C22 C23 C24 -1.3(16) . .
C22 C23 C24 C29 4.1(16) . .
C22 C23 C24 C25 -176.1(10) . .
C29 C24 C25 C26 -6.7(18) . .
C23 C24 C25 C26 173.5(12) . .
C24 C25 C26 C27 8(2) . .
C25 C26 C27 C28 -3(2) . .
C26 C27 C28 C29 -3(2) . .
C23 C24 C29 N4 -4.4(15) . .
C25 C24 C29 N4 175.9(9) . .
C23 C24 C29 C28 -180.0(10) . .
C25 C24 C29 C28 0.3(16) . .
C20 N4 C29 C24 1.9(13) . .
Ir1 N4 C29 C24 -171.0(7) . .
C20 N4 C29 C28 177.4(9) . .
Ir1 N4 C29 C28 4.5(13) . .
C27 C28 C29 C24 4.6(17) . .
C27 C28 C29 N4 -170.9(10) . .
C34 N5 C30 C31 0.8(13) . .
Ir1 N5 C30 C31 -152.8(7) . .
N5 C30 C31 C32 4.9(14) . .
C30 C31 C32 C33 -6.6(14) . .
C31 C32 C33 C34 2.8(14) . .
C31 C32 C33 C40 171.9(9) . .
C30 N5 C34 C33 -5.0(12) . .
Ir1 N5 C34 C33 150.2(7) . .
C30 N5 C34 C35 177.5(7) . .
Ir1 N5 C34 C35 -27.3(9) . .
C32 C33 C34 N5 3.2(13) . .
C40 C33 C34 N5 -164.9(8) . .
C32 C33 C34 C35 -179.7(9) . .
C40 C33 C34 C35 12.2(14) . .
C39 N6 C35 C36 -8.5(12) . .
Ir1 N6 C35 C36 151.6(6) . .
C39 N6 C35 C34 174.6(7) . .
Ir1 N6 C35 C34 -25.4(9) . .
N5 C34 C35 N6 34.9(10) . .
C33 C34 C35 N6 -142.4(9) . .
N5 C34 C35 C36 -141.8(8) . .
C33 C34 C35 C36 40.9(13) . .
N6 C35 C36 C37 6.1(12) . .
C34 C35 C36 C37 -177.5(8) . .
N6 C35 C36 C41 -169.1(8) . .
C34 C35 C36 C41 7.4(13) . .
C35 C36 C37 C38 0.8(13) . .
C41 C36 C37 C38 176.2(8) . .
C36 C37 C38 C39 -5.0(13) . .
C35 N6 C39 C38 4.1(13) . .
Ir1 N6 C39 C38 -154.6(7) . .
C37 C38 C39 N6 2.7(14) . .
Ho1 O2 C40 O1 4.2(9) 3_666 .
Ho1 O2 C40 C33 -174.9(7) 3_666 .
Ho1 O1 C40 O2 -4.3(9) 3_666 .
Ho1 O1 C40 C33 174.8(7) 3_666 .
C32 C33 C40 O2 31.7(13) . .
C34 C33 C40 O2 -160.0(9) . .
C32 C33 C40 O1 -147.5(9) . .
C34 C33 C40 O1 20.9(14) . .
Ho1 O3 C41 O4 -95(2) . .
Ho1 O3 C41 C36 87(2) . .
C35 C36 C41 O4 27.4(13) . .
C37 C36 C41 O4 -147.8(9) . .
C35 C36 C41 O3 -154.4(8) . .
C37 C36 C41 O3 30.4(12) . .
C47 C42 C43 C44 0.3(15) . .
C42 C43 C44 C45 -0.6(16) . .
C43 C44 C45 C46 -0.8(17) . .
C44 C45 C46 C47 2.5(17) . .
C44 C45 C46 C48 -179.0(10) . .
C43 C42 C47 C46 1.3(14) . .
C43 C42 C47 Ir2 -172.7(7) . .
C45 C46 C47 C42 -2.7(15) . .
C48 C46 C47 C42 178.6(9) . .
C45 C46 C47 Ir2 172.2(8) . .
C48 C46 C47 Ir2 -6.5(11) . .
C56 N8 C48 C49 -4.2(14) . .
Ir2 N8 C48 C49 174.2(7) . .
C56 N8 C48 C46 179.5(8) . .
Ir2 N8 C48 C46 -2.1(11) . .
C45 C46 C48 N8 -172.9(10) . .
C47 C46 C48 N8 5.7(13) . .
C45 C46 C48 C49 10.8(17) . .
C47 C46 C48 C49 -170.6(9) . .
N8 C48 C49 C50 1.9(16) . .
C46 C48 C49 C50 178.1(11) . .
C48 C49 C50 C51 1.5(17) . .
C49 C50 C51 C52 177.9(10) . .
C49 C50 C51 C56 -2.4(15) . .
C56 C51 C52 C53 0.4(16) . .
C50 C51 C52 C53 -179.9(10) . .
C51 C52 C53 C54 -0.8(17) . .
C52 C53 C54 C55 -0.8(18) . .
C53 C54 C55 C56 2.7(19) . .
C48 N8 C56 C51 3.3(14) . .
Ir2 N8 C56 C51 -174.8(7) . .
C48 N8 C56 C55 -178.5(9) . .
Ir2 N8 C56 C55 3.4(14) . .
C52 C51 C56 N8 179.7(9) . .
C50 C51 C56 N8 0.0(15) . .
C52 C51 C56 C55 1.4(15) . .
C50 C51 C56 C55 -178.3(10) . .
C54 C55 C56 N8 178.7(10) . .
C54 C55 C56 C51 -3.0(16) . .
C62 C57 C58 C59 3.7(18) . .
Ir2 C57 C58 C59 -170.8(10) . .
C57 C58 C59 C60 0(2) . .
C58 C59 C60 C61 -4(2) . .
C59 C60 C61 C62 4(2) . .
C60 C61 C62 C57 0.5(18) . .
C60 C61 C62 C63 175.8(12) . .
C58 C57 C62 C61 -4.1(16) . .
Ir2 C57 C62 C61 171.1(8) . .
C58 C57 C62 C63 -179.9(10) . .
Ir2 C57 C62 C63 -4.6(12) . .
C71 N10 C63 C64 3.5(14) . .
Ir2 N10 C63 C64 -172.1(8) . .
C71 N10 C63 C62 -173.9(8) . .
Ir2 N10 C63 C62 10.5(11) . .
C61 C62 C63 N10 -179.7(10) . .
C57 C62 C63 N10 -4.0(13) . .
C61 C62 C63 C64 2.9(16) . .
C57 C62 C63 C64 178.6(10) . .
N10 C63 C64 C65 1.4(16) . .
C62 C63 C64 C65 178.6(10) . .
C63 C64 C65 C66 -5.6(16) . .
C64 C65 C66 C67 -175.3(11) . .
C64 C65 C66 C71 4.8(16) . .
C65 C66 C67 C68 174.5(11) . .
C71 C66 C67 C68 -5.6(17) . .
C66 C67 C68 C69 2.1(19) . .
C67 C68 C69 C70 1.7(19) . .
C68 C69 C70 C71 -1.9(17) . .
C69 C70 C71 N10 -176.5(9) . .
C69 C70 C71 C66 -1.7(14) . .
C63 N10 C71 C70 170.5(9) . .
Ir2 N10 C71 C70 -14.4(12) . .
C63 N10 C71 C66 -4.2(13) . .
Ir2 N10 C71 C66 170.9(7) . .
C67 C66 C71 C70 5.3(14) . .
C65 C66 C71 C70 -174.8(9) . .
C67 C66 C71 N10 -179.8(9) . .
C65 C66 C71 N10 0.1(14) . .
C76 N11 C72 C73 -2.4(15) . .
Ir2 N11 C72 C73 162.2(8) . .
N11 C72 C73 C74 -1.4(16) . .
C72 C73 C74 C75 -0.8(16) . .
C73 C74 C75 C76 6.6(14) . .
C73 C74 C75 C77 -166.6(9) . .
C74 C75 C76 N11 -10.5(14) . .
C77 C75 C76 N11 161.9(9) . .
C74 C75 C76 C78 174.7(9) . .
C77 C75 C76 C78 -12.9(15) . .
C72 N11 C76 C75 8.6(14) . .
Ir2 N11 C76 C75 -156.8(7) . .
C72 N11 C76 C78 -176.1(8) . .
Ir2 N11 C76 C78 18.6(10) . .
Ho1 O5 C77 O6 128.0(9) . .
Ho1 O5 C77 C75 -55.0(11) . .
C76 C75 C77 O6 -48.6(13) . .
C74 C75 C77 O6 124.0(10) . .
C76 C75 C77 O5 134.1(10) . .
C74 C75 C77 O5 -53.3(12) . .
C82 N12 C78 C79 7.2(14) . .
Ir2 N12 C78 C79 -163.2(7) . .
C82 N12 C78 C76 -172.7(8) . .
Ir2 N12 C78 C76 16.9(10) . .
C75 C76 C78 N12 152.0(9) . .
N11 C76 C78 N12 -23.1(12) . .
C75 C76 C78 C79 -27.9(15) . .
N11 C76 C78 C79 157.0(9) . .
N12 C78 C79 C80 -10.3(15) . .
C76 C78 C79 C80 169.6(10) . .
N12 C78 C79 C83 168.0(9) . .
C76 C78 C79 C83 -12.1(16) . .
C78 C79 C80 C81 5.7(17) . .
C83 C79 C80 C81 -172.8(10) . .
C79 C80 C81 C82 2.0(18) . .
C78 N12 C82 C81 0.8(15) . .
Ir2 N12 C82 C81 170.6(8) . .
C80 C81 C82 N12 -5.4(17) . .
Ho1 O7 C83 O8 -31.1(14) . .
Ho1 O7 C83 C79 150.0(6) . .
C80 C79 C83 O8 -30.4(14) . .
C78 C79 C83 O8 151.3(10) . .
C80 C79 C83 O7 148.6(10) . .
C78 C79 C83 O7 -29.8(14) . .
Ho1 O10 C84 O9 -9.8(8) 3_666 .
Ho1 O10 C84 C85 166.0(8) 3_666 .
Ho1 O9 C84 O10 150.0(7) . .
Ho1 O9 C84 O10 10.1(9) 3_666 .
Ho1 O9 C84 C85 -26.0(14) . .
Ho1 O9 C84 C85 -165.9(7) 3_666 .
Ho1 O9 C84 Ho1 139.8(9) . 3_666
C88 N13 C86 O11 -3(2) . .
C87 N13 C86 O11 -175.6(13) . .
