#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:33:17 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/47/7124784.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_7124784
loop_
_publ_author_name
'Li, Xuezhao'
'Wu, Jinguo'
'Chen, Liyong'
'Zhong, Xiaoming'
'He, Cheng'
'Zhang, Rong'
'Duan, Chunying'
_publ_section_title
;
 Engineering an iridium-containing metal-organic molecular capsule for
 induced-fit geometrical conversion and dual catalysis.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9628
_journal_page_last               9631
_journal_paper_doi               10.1039/c6cc04647a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C118 H108 Cl6 Co3 Ir2 N24 O29'
_chemical_formula_weight         3100.17
_chemical_name_systematic        Ir-Co1
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-24 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.845(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.230(5)
_cell_length_b                   17.481(3)
_cell_length_c                   26.747(4)
_cell_measurement_reflns_used    6019
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.74
_cell_volume                     14237(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37130
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_T_max  0.7008
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6212
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         12519
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                8687
_reflns_number_total             12519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc04647a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7124784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.509957(11) -0.22614(2) 0.591791(12) 0.02488(13) Uani 1 1 d . A .
Co1 Co 0.64331(4) -0.36167(7) 0.79798(4) 0.0289(3) Uani 1 1 d . . .
Co2 Co 0.5000 0.06024(9) 0.7500 0.0351(4) Uani 1 2 d S . .
N1 N 0.4535(2) -0.2344(4) 0.5315(3) 0.0265(16) Uani 1 1 d . . .
N2 N 0.4509(2) -0.0223(4) 0.7222(3) 0.0251(16) Uani 1 1 d . A .
N3 N 0.4646(3) 0.0614(4) 0.8071(3) 0.042(2) Uani 1 1 d . A .
N4 N 0.5426(2) -0.3149(4) 0.5596(3) 0.0276(16) Uani 1 1 d . A .
N5 N 0.4232(2) -0.3978(4) 0.7137(3) 0.0310(17) Uani 1 1 d . . .
N6 N 0.3673(3) -0.4139(5) 0.7756(3) 0.039(2) Uani 1 1 d . . .
N7 N 0.5387(2) -0.1393(4) 0.5541(3) 0.0264(16) Uani 1 1 d . . .
N8 N 0.6339(2) -0.2463(4) 0.7765(3) 0.0309(18) Uani 1 1 d . . .
N9 N 0.6581(2) -0.3041(5) 0.8697(3) 0.039(2) Uani 1 1 d . . .
N10 N 0.4550(6) 0.1497(11) 0.7251(8) 0.033(4) Uani 0.50 1 d PU A 1
C401 C 0.4320(7) 0.1987(13) 0.7220(8) 0.048(5) Uani 0.50 1 d P A 1
C402 C 0.3951(10) 0.2684(17) 0.747(3) 0.29(5) Uani 0.50 1 d P A 1
H40B H 0.3829 0.3040 0.7200 0.428 Uiso 0.50 1 calc PR A 1
H40C H 0.4120 0.2955 0.7756 0.428 Uiso 0.50 1 calc PR A 1
H40D H 0.3719 0.2408 0.7568 0.428 Uiso 0.50 1 calc PR A 1
N11 N 0.4568(7) 0.1357(11) 0.6983(9) 0.047(5) Uani 0.50 1 d P A 2
C403 C 0.4294(9) 0.1610(13) 0.6668(9) 0.063(7) Uani 0.50 1 d PD A 2
C404 C 0.3935(10) 0.183(2) 0.6182(11) 0.117(11) Uani 0.50 1 d PDU A 2
H40E H 0.3780 0.2277 0.6254 0.176 Uiso 0.50 1 calc PR A 2
H40F H 0.3732 0.1414 0.6092 0.176 Uiso 0.50 1 calc PR A 2
H40G H 0.4073 0.1935 0.5902 0.176 Uiso 0.50 1 calc PR A 2
N12 N 0.6583(4) -0.4666(5) 0.8342(4) 0.055(3) Uani 1 1 d . . .
N13 N 0.7104(3) -0.3482(5) 0.7980(3) 0.041(2) Uani 1 1 d . . .
C101 C 0.4474(3) -0.2810(5) 0.4898(4) 0.036(2) Uani 1 1 d . . .
H10A H 0.4690 -0.3168 0.4880 0.043 Uiso 1 1 calc R . .
C102 C 0.4111(3) -0.2778(6) 0.4508(4) 0.046(3) Uani 1 1 d . . .
H10B H 0.4081 -0.3113 0.4232 0.055 Uiso 1 1 calc R . .
C103 C 0.3789(3) -0.2249(6) 0.4524(4) 0.043(2) Uani 1 1 d . . .
H10C H 0.3541 -0.2217 0.4257 0.051 Uiso 1 1 calc R . .
C104 C 0.3838(3) -0.1769(6) 0.4936(3) 0.034(2) Uani 1 1 d . . .
H10D H 0.3623 -0.1406 0.4951 0.041 Uiso 1 1 calc R . .
C105 C 0.4216(3) -0.1827(5) 0.5339(3) 0.0257(19) Uani 1 1 d . . .
C106 C 0.4296(3) -0.1361(5) 0.5812(3) 0.0239(19) Uani 1 1 d . A .
C107 C 0.3985(3) -0.0857(5) 0.5919(3) 0.029(2) Uani 1 1 d . . .
H10E H 0.3725 -0.0774 0.5676 0.035 Uiso 1 1 calc R . .
C108 C 0.4060(3) -0.0475(5) 0.6387(3) 0.029(2) Uani 1 1 d . A .
H10F H 0.3855 -0.0128 0.6457 0.034 Uiso 1 1 calc R . .
C109 C 0.4438(3) -0.0619(5) 0.6742(3) 0.027(2) Uani 1 1 d . . .
C110 C 0.4761(3) -0.1107(5) 0.6636(3) 0.0244(19) Uani 1 1 d . A .
H11A H 0.5020 -0.1173 0.6882 0.029 Uiso 1 1 calc R . .
C111 C 0.4704(2) -0.1501(5) 0.6169(3) 0.0224(18) Uani 1 1 d . . .
C112 C 0.4207(3) -0.0232(5) 0.7465(3) 0.029(2) Uani 1 1 d . . .
H11B H 0.3954 -0.0520 0.7349 0.034 Uiso 1 1 calc R A .
C113 C 0.4263(3) 0.0228(5) 0.7944(4) 0.037(2) Uani 1 1 d . A .
C114 C 0.3933(3) 0.0292(6) 0.8217(4) 0.045(3) Uani 1 1 d . . .
H11C H 0.3669 0.0033 0.8111 0.054 Uiso 1 1 calc R A .
C115 C 0.4008(4) 0.0747(7) 0.8647(4) 0.061(3) Uani 1 1 d . A .
H11D H 0.3790 0.0808 0.8831 0.073 Uiso 1 1 calc R . .
C116 C 0.4384(5) 0.1089(8) 0.8794(5) 0.082(5) Uani 1 1 d . . .
H11E H 0.4440 0.1373 0.9096 0.098 Uiso 1 1 calc R A .
C117 C 0.4712(4) 0.1033(6) 0.8497(4) 0.065(4) Uani 1 1 d . A .
H11F H 0.4976 0.1293 0.8604 0.078 Uiso 1 1 calc R . .
C201 C 0.3407(4) -0.4183(7) 0.8070(4) 0.056(3) Uani 1 1 d . . .
H20A H 0.3155 -0.3883 0.8008 0.067 Uiso 1 1 calc R . .
C202 C 0.3489(4) -0.4650(9) 0.8479(5) 0.075(4) Uani 1 1 d . . .
H20B H 0.3292 -0.4658 0.8695 0.090 Uiso 1 1 calc R . .
C203 C 0.3844(4) -0.5108(8) 0.8589(5) 0.071(4) Uani 1 1 d . . .
H20C H 0.3893 -0.5439 0.8868 0.085 Uiso 1 1 calc R . .
C204 C 0.4129(3) -0.5061(6) 0.8270(4) 0.054(3) Uani 1 1 d . . .
H20D H 0.4379 -0.5366 0.8328 0.064 Uiso 1 1 calc R . .
C205 C 0.4045(3) -0.4561(6) 0.7865(4) 0.040(2) Uani 1 1 d . . .
C206 C 0.4338(3) -0.4447(5) 0.7512(4) 0.036(2) Uani 1 1 d . . .
H20E H 0.4601 -0.4716 0.7560 0.043 Uiso 1 1 calc R . .
C207 C 0.4494(3) -0.3957(5) 0.6765(3) 0.028(2) Uani 1 1 d . . .
C208 C 0.4588(3) -0.4626(5) 0.6540(4) 0.038(2) Uani 1 1 d . . .
H20F H 0.4486 -0.5093 0.6632 0.046 Uiso 1 1 calc R . .
C209 C 0.4839(3) -0.4587(5) 0.6173(4) 0.038(2) Uani 1 1 d . . .
H20G H 0.4901 -0.5034 0.6015 0.046 Uiso 1 1 calc R . .
C210 C 0.4998(3) -0.3894(5) 0.6038(3) 0.028(2) Uani 1 1 d . A .
C211 C 0.4889(2) -0.3199(5) 0.6244(3) 0.0229(18) Uani 1 1 d . . .
C212 C 0.4628(3) -0.3234(5) 0.6607(3) 0.028(2) Uani 1 1 d . A .
H21A H 0.4542 -0.2786 0.6744 0.033 Uiso 1 1 calc R . .
C213 C 0.5285(3) -0.3858(5) 0.5677(4) 0.031(2) Uani 1 1 d . . .
C214 C 0.5430(3) -0.4482(6) 0.5444(4) 0.044(3) Uani 1 1 d . A .
H21B H 0.5334 -0.4971 0.5501 0.053 Uiso 1 1 calc R . .
C215 C 0.5721(4) -0.4375(7) 0.5124(4) 0.053(3) Uani 1 1 d . . .
H21C H 0.5812 -0.4787 0.4954 0.064 Uiso 1 1 calc R A .
C216 C 0.5870(3) -0.3658(6) 0.5064(4) 0.046(3) Uani 1 1 d . A .
H21D H 0.6079 -0.3582 0.4870 0.056 Uiso 1 1 calc R . .
C217 C 0.5712(3) -0.3050(6) 0.5287(4) 0.038(2) Uani 1 1 d . . .
H21E H 0.5802 -0.2559 0.5226 0.045 Uiso 1 1 calc R A .
C301 C 0.5202(3) -0.1072(5) 0.5086(3) 0.032(2) Uani 1 1 d . . .
H30A H 0.4912 -0.1187 0.4931 0.039 Uiso 1 1 calc R . .
C302 C 0.5437(3) -0.0573(6) 0.4847(4) 0.045(3) Uani 1 1 d . . .
H30B H 0.5305 -0.0346 0.4537 0.055 Uiso 1 1 calc R . .
C303 C 0.5869(3) -0.0417(6) 0.5074(4) 0.049(3) Uani 1 1 d . . .
H30C H 0.6034 -0.0098 0.4911 0.059 Uiso 1 1 calc R . .
C304 C 0.6049(3) -0.0726(6) 0.5528(4) 0.049(3) Uani 1 1 d . . .
H30D H 0.6339 -0.0612 0.5686 0.059 Uiso 1 1 calc R . .
C305 C 0.5805(3) -0.1222(5) 0.5768(4) 0.034(2) Uani 1 1 d . . .
C306 C 0.5957(3) -0.1582(5) 0.6273(4) 0.032(2) Uani 1 1 d . A .
C307 C 0.6382(3) -0.1439(6) 0.6569(4) 0.040(2) Uani 1 1 d . . .
H30E H 0.6577 -0.1145 0.6433 0.048 Uiso 1 1 calc R . .
C308 C 0.6511(3) -0.1729(5) 0.7054(4) 0.038(2) Uani 1 1 d . . .
H30F H 0.6790 -0.1632 0.7253 0.046 Uiso 1 1 calc R . .
C309 C 0.6214(3) -0.2172(5) 0.7239(4) 0.033(2) Uani 1 1 d . . .
C310 C 0.5802(3) -0.2345(5) 0.6950(3) 0.0257(19) Uani 1 1 d . A .
H31A H 0.5615 -0.2650 0.7091 0.031 Uiso 1 1 calc R . .
C311 C 0.5657(3) -0.2069(4) 0.6445(3) 0.0229(19) Uani 1 1 d . . .
C312 C 0.6529(3) -0.2022(5) 0.8131(4) 0.037(2) Uani 1 1 d . . .
H31B H 0.6577 -0.1512 0.8061 0.044 Uiso 1 1 calc R . .
C313 C 0.6667(3) -0.2299(6) 0.8636(4) 0.042(2) Uani 1 1 d . . .
C314 C 0.6880(3) -0.1839(7) 0.9040(4) 0.060(3) Uani 1 1 d . . .
H31C H 0.6946 -0.1331 0.8987 0.073 Uiso 1 1 calc R . .
C315 C 0.6990(4) -0.2166(9) 0.9533(5) 0.078(5) Uani 1 1 d . . .
H31D H 0.7134 -0.1876 0.9811 0.094 Uiso 1 1 calc R . .
C316 C 0.6884(4) -0.2923(10) 0.9602(5) 0.078(5) Uani 1 1 d . . .
H31E H 0.6945 -0.3140 0.9928 0.093 Uiso 1 1 calc R . .
C317 C 0.6682(3) -0.3359(8) 0.9169(4) 0.058(3) Uani 1 1 d . . .
H31F H 0.6618 -0.3872 0.9210 0.069 Uiso 1 1 calc R . .
C405 C 0.6551(6) -0.5160(15) 0.8579(10) 0.142(9) Uani 1 1 d . . .
C406 C 0.6592(11) -0.598(2) 0.8945(13) 0.44(4) Uani 1 1 d . . .
H40K H 0.6355 -0.5999 0.9120 0.657 Uiso 1 1 calc R . .
H40L H 0.6867 -0.5983 0.9193 0.657 Uiso 1 1 calc R . .
H40M H 0.6577 -0.6422 0.8727 0.657 Uiso 1 1 calc R . .
C407 C 0.7457(4) -0.3432(7) 0.7984(4) 0.056(3) Uani 1 1 d . . .
C408 C 0.7937(4) -0.3388(11) 0.7980(7) 0.112(6) Uani 1 1 d . . .
H40H H 0.8075 -0.3867 0.8093 0.168 Uiso 1 1 calc R . .
H40I H 0.8072 -0.2987 0.8206 0.168 Uiso 1 1 calc R . .
H40J H 0.7969 -0.3281 0.7638 0.168 Uiso 1 1 calc R . .
C501 C 0.2387(13) 0.2228(19) 0.3495(14) 0.123(13) Uani 0.50 1 d PD E .
H50A H 0.2431 0.2060 0.3844 0.184 Uiso 0.50 1 calc PR . .
H50B H 0.2139 0.2568 0.3417 0.184 Uiso 0.50 1 calc PR . .
H50C H 0.2645 0.2491 0.3447 0.184 Uiso 0.50 1 calc PR . .
C502 C 0.2297(15) 0.151(3) 0.3124(14) 0.173(19) Uani 0.50 1 d PDU . .
H50D H 0.2104 0.1264 0.3313 0.208 Uiso 0.50 1 calc PR B 1
H50E H 0.2095 0.1783 0.2855 0.208 Uiso 0.50 1 calc PR B 1
C503 C 0.2230(18) 0.098(3) 0.219(2) 0.39(9) Uani 0.50 1 d PD . .
H50I H 0.2017 0.0576 0.2079 0.474 Uiso 0.50 1 calc PR C 1
H50J H 0.2500 0.0767 0.2131 0.474 Uiso 0.50 1 calc PR C 1
C504 C 0.211(2) 0.146(3) 0.169(3) 0.59(13) Uani 0.50 1 d PD E .
H50F H 0.2086 0.1132 0.1394 0.886 Uiso 0.50 1 calc PR . .
H50G H 0.2336 0.1836 0.1685 0.886 Uiso 0.50 1 calc PR . .
H50H H 0.1835 0.1721 0.1668 0.886 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.00742(17) 0.18757(19) 0.38011(13) 0.0973(15) Uani 1 1 d . . .
Cl1 Cl 0.21755(9) 0.45097(19) 0.07288(14) 0.0669(9) Uani 1 1 d . . .
Cl2 Cl 0.19845(10) 0.4557(2) 0.32107(14) 0.0729(10) Uani 1 1 d . . .
O1W O 0.0000 0.1000(8) 0.2500 0.099(5) Uani 1 2 d S . .
O2W O 0.1849(9) -0.0249(17) 0.5305(6) 0.183(15) Uani 0.50 1 d P . .
O3W O 0.3215(7) 0.2341(13) 0.5204(12) 0.291(14) Uani 1 1 d . . .
O11 O 0.2614(3) 0.4748(7) 0.0781(5) 0.130(5) Uani 1 1 d . . .
O12 O 0.2189(3) 0.3699(5) 0.0800(4) 0.091(3) Uani 1 1 d . . .
O13 O 0.2004(4) 0.4839(7) 0.1138(4) 0.125(4) Uani 1 1 d . . .
O14 O 0.1901(3) 0.4695(6) 0.0229(4) 0.092(3) Uani 1 1 d . . .
O21 O 0.1894(4) 0.5182(7) 0.2900(6) 0.135(5) Uani 1 1 d . . .
O22 O 0.2382(3) 0.4251(6) 0.3194(5) 0.106(4) Uani 1 1 d . . .
O23 O 0.1634(3) 0.4060(7) 0.3042(5) 0.111(4) Uani 1 1 d . . .
O24 O 0.1994(4) 0.4805(11) 0.3719(5) 0.174(7) Uani 1 1 d . . .
O31 O -0.0008(10) 0.2101(14) 0.3318(8) 0.091(8) Uani 0.50 1 d P D .
O31' O -0.0359(10) 0.2179(14) 0.3368(8) 0.105(9) Uani 0.50 1 d P D .
O32 O 0.0587(6) 0.1470(11) 0.3839(7) 0.073(6) Uani 0.50 1 d P D 1
O32' O 0.0337(8) 0.1586(14) 0.3561(9) 0.089(7) Uani 0.50 1 d P D 2
O33 O 0.0191(3) 0.2520(4) 0.4118(3) 0.072(3) Uani 1 1 d . D .
O34 O -0.0153(3) 0.1339(5) 0.4039(3) 0.079(3) Uani 1 1 d . D .
O50 O 0.232(2) 0.079(3) 0.278(2) 0.17(3) Uani 0.25 1 d PD E 1
O50' O 0.2218(11) 0.170(2) 0.2534(14) 0.101(15) Uani 0.25 1 d PD E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
C311 Ir1 C111 98.9(3) . .
C311 Ir1 C211 98.4(3) . .
C111 Ir1 C211 96.1(3) . .
C311 Ir1 N1 172.8(3) . .
C111 Ir1 N1 80.3(3) . .
C211 Ir1 N1 88.7(3) . .
C311 Ir1 N7 79.8(3) . .
C111 Ir1 N7 92.4(3) . .
C211 Ir1 N7 171.5(3) . .
N1 Ir1 N7 93.1(3) . .
C311 Ir1 N4 89.3(3) . .
C111 Ir1 N4 171.2(3) . .
C211 Ir1 N4 79.4(3) . .
N1 Ir1 N4 92.0(3) . .
N7 Ir1 N4 92.2(3) . .
N12 Co1 N8 168.1(4) . .
N12 Co1 N13 88.7(4) . .
N8 Co1 N13 88.4(3) . .
N12 Co1 N9 90.9(4) . .
N8 Co1 N9 77.4(3) . .
N13 Co1 N9 86.0(3) . .
N12 Co1 N5 85.2(4) . 2_656
N8 Co1 N5 99.9(3) . 2_656
N13 Co1 N5 166.3(3) . 2_656
N9 Co1 N5 106.4(3) . 2_656
N12 Co1 N6 91.4(4) . 2_656
N8 Co1 N6 100.1(3) . 2_656
N13 Co1 N6 90.0(3) . 2_656
N9 Co1 N6 175.2(3) . 2_656
N5 Co1 N6 77.9(3) 2_656 2_656
N3 Co2 N3 178.8(4) 2_656 .
N3 Co2 N10 78.3(5) 2_656 2_656
N3 Co2 N10 100.8(6) . 2_656
N3 Co2 N10 100.8(6) 2_656 .
N3 Co2 N10 78.3(5) . .
N10 Co2 N10 84.2(11) 2_656 .
N3 Co2 N2 102.2(3) 2_656 .
N3 Co2 N2 78.6(3) . .
N10 Co2 N2 175.1(6) 2_656 .
N10 Co2 N2 90.9(6) . .
N3 Co2 N2 78.6(3) 2_656 2_656
N3 Co2 N2 102.2(3) . 2_656
N10 Co2 N2 90.9(6) 2_656 2_656
N10 Co2 N2 175.1(6) . 2_656
N2 Co2 N2 94.0(4) . 2_656
N3 Co2 N11 96.1(6) 2_656 2_656
N3 Co2 N11 83.2(6) . 2_656
N10 Co2 N11 20.8(5) 2_656 2_656
N10 Co2 N11 91.5(7) . 2_656
N2 Co2 N11 160.8(6) . 2_656
N2 Co2 N11 83.7(6) 2_656 2_656
N3 Co2 N11 83.2(6) 2_656 .
N3 Co2 N11 96.1(6) . .
N10 Co2 N11 91.5(7) 2_656 .
N10 Co2 N11 20.8(5) . .
N2 Co2 N11 83.7(6) . .
N2 Co2 N11 160.8(6) 2_656 .
N11 Co2 N11 104.5(11) 2_656 .
C105 N1 C101 117.9(7) . .
C105 N1 Ir1 114.5(5) . .
C101 N1 Ir1 127.4(6) . .
C112 N2 C109 118.3(7) . .
C112 N2 Co2 113.1(6) . .
C109 N2 Co2 126.9(5) . .
C117 N3 C113 116.9(10) . .
C117 N3 Co2 129.0(9) . .
C113 N3 Co2 113.3(6) . .
C213 N4 C217 119.8(8) . .
C213 N4 Ir1 113.6(5) . .
C217 N4 Ir1 126.1(6) . .
C206 N5 C207 118.4(8) . .
C206 N5 Co1 112.3(6) . 2_656
C207 N5 Co1 125.8(6) . 2_656
C201 N6 C205 118.0(8) . .
C201 N6 Co1 128.9(7) . 2_656
C205 N6 Co1 112.4(6) . 2_656
C301 N7 C305 119.6(7) . .
C301 N7 Ir1 125.8(6) . .
C305 N7 Ir1 114.3(5) . .
C312 N8 C309 120.2(8) . .
C312 N8 Co1 110.8(6) . .
C309 N8 Co1 125.9(6) . .
C313 N9 C317 120.1(10) . .
C313 N9 Co1 110.8(6) . .
C317 N9 Co1 127.4(8) . .
C401 N10 Co2 166(2) . .
N10 C401 C402 155(3) . .
C401 C402 H40B 109.5 . .
C401 C402 H40C 109.5 . .
H40B C402 H40C 109.5 . .
C401 C402 H40D 109.5 . .
H40B C402 H40D 109.5 . .
H40C C402 H40D 109.5 . .
C403 N11 Co2 165(2) . .
N11 C403 C404 170(3) . .
C403 C404 H40E 109.5 . .
C403 C404 H40F 109.5 . .
H40E C404 H40F 109.5 . .
C403 C404 H40G 109.5 . .
H40E C404 H40G 109.5 . .
H40F C404 H40G 109.5 . .
C405 N12 Co1 158.7(16) . .
C407 N13 Co1 178.1(10) . .
N1 C101 C102 123.1(9) . .
N1 C101 H10A 118.5 . .
C102 C101 H10A 118.5 . .
C101 C102 C103 119.6(10) . .
C101 C102 H10B 120.2 . .
C103 C102 H10B 120.2 . .
C104 C103 C102 119.1(9) . .
C104 C103 H10C 120.4 . .
C102 C103 H10C 120.4 . .
C103 C104 C105 119.7(9) . .
C103 C104 H10D 120.2 . .
C105 C104 H10D 120.2 . .
N1 C105 C104 120.6(8) . .
N1 C105 C106 115.0(7) . .
C104 C105 C106 124.4(8) . .
C107 C106 C111 122.2(8) . .
C107 C106 C105 122.2(7) . .
C111 C106 C105 115.5(7) . .
C106 C107 C108 120.2(8) . .
C106 C107 H10E 119.9 . .
C108 C107 H10E 119.9 . .
C109 C108 C107 119.0(8) . .
C109 C108 H10F 120.5 . .
C107 C108 H10F 120.5 . .
C108 C109 C110 121.6(8) . .
C108 C109 N2 118.2(8) . .
C110 C109 N2 120.1(7) . .
C109 C110 C111 121.7(8) . .
C109 C110 H11A 119.1 . .
C111 C110 H11A 119.1 . .
C110 C111 C106 115.2(7) . .
C110 C111 Ir1 130.6(6) . .
C106 C111 Ir1 114.1(6) . .
N2 C112 C113 118.7(8) . .
N2 C112 H11B 120.6 . .
C113 C112 H11B 120.6 . .
N3 C113 C114 122.9(9) . .
N3 C113 C112 114.6(8) . .
C114 C113 C112 122.4(9) . .
C115 C114 C113 118.5(11) . .
C115 C114 H11C 120.7 . .
C113 C114 H11C 120.7 . .
C116 C115 C114 119.7(12) . .
C116 C115 H11D 120.2 . .
C114 C115 H11D 120.2 . .
C115 C116 C117 120.6(11) . .
C115 C116 H11E 119.7 . .
C117 C116 H11E 119.7 . .
N3 C117 C116 121.2(12) . .
N3 C117 H11F 119.4 . .
C116 C117 H11F 119.4 . .
N6 C201 C202 121.7(11) . .
N6 C201 H20A 119.1 . .
C202 C201 H20A 119.1 . .
C201 C202 C203 122.4(11) . .
C201 C202 H20B 118.8 . .
C203 C202 H20B 118.8 . .
C202 C203 C204 116.7(11) . .
C202 C203 H20C 121.6 . .
C204 C203 H20C 121.6 . .
C203 C204 C205 119.7(11) . .
C203 C204 H20D 120.1 . .
C205 C204 H20D 120.1 . .
N6 C205 C204 121.3(9) . .
N6 C205 C206 114.6(8) . .
C204 C205 C206 124.1(9) . .
N5 C206 C205 120.2(9) . .
N5 C206 H20E 119.9 . .
C205 C206 H20E 119.9 . .
C208 C207 N5 119.7(8) . .
C208 C207 C212 121.2(8) . .
N5 C207 C212 118.9(8) . .
C207 C208 C209 118.5(9) . .
C207 C208 H20F 120.8 . .
C209 C208 H20F 120.8 . .
C208 C209 C210 121.3(8) . .
C208 C209 H20G 119.3 . .
C210 C209 H20G 119.3 . .
C209 C210 C211 121.2(8) . .
C209 C210 C213 121.3(8) . .
C211 C210 C213 117.5(8) . .
C212 C211 C210 117.6(8) . .
C212 C211 Ir1 128.8(6) . .
C210 C211 Ir1 113.4(6) . .
C211 C212 C207 120.0(8) . .
C211 C212 H21A 120.0 . .
C207 C212 H21A 120.0 . .
N4 C213 C214 120.1(8) . .
N4 C213 C210 114.6(8) . .
C214 C213 C210 125.3(8) . .
C213 C214 C215 119.8(10) . .
C213 C214 H21B 120.1 . .
C215 C214 H21B 120.1 . .
C216 C215 C214 118.9(10) . .
C216 C215 H21C 120.5 . .
C214 C215 H21C 120.5 . .
C215 C216 C217 120.0(10) . .
C215 C216 H21D 120.0 . .
C217 C216 H21D 120.0 . .
N4 C217 C216 121.2(9) . .
N4 C217 H21E 119.4 . .
C216 C217 H21E 119.4 . .
N7 C301 C302 121.0(8) . .
N7 C301 H30A 119.5 . .
C302 C301 H30A 119.5 . .
C303 C302 C301 119.3(9) . .
C303 C302 H30B 120.3 . .
C301 C302 H30B 120.3 . .
C304 C303 C302 119.6(9) . .
C304 C303 H30C 120.2 . .
C302 C303 H30C 120.2 . .
C303 C304 C305 120.3(10) . .
C303 C304 H30D 119.8 . .
C305 C304 H30D 119.8 . .
N7 C305 C304 120.2(8) . .
N7 C305 C306 113.9(7) . .
C304 C305 C306 125.9(9) . .
C307 C306 C311 122.2(8) . .
C307 C306 C305 120.9(8) . .
C311 C306 C305 116.9(8) . .
C308 C307 C306 120.7(8) . .
C308 C307 H30E 119.7 . .
C306 C307 H30E 119.7 . .
C307 C308 C309 117.8(8) . .
C307 C308 H30F 121.1 . .
C309 C308 H30F 121.1 . .
C310 C309 C308 122.6(9) . .
C310 C309 N8 118.6(8) . .
C308 C309 N8 118.7(8) . .
C309 C310 C311 121.5(8) . .
C309 C310 H31A 119.2 . .
C311 C310 H31A 119.2 . .
C310 C311 C306 114.9(8) . .
C310 C311 Ir1 131.1(6) . .
C306 C311 Ir1 113.9(6) . .
N8 C312 C313 121.0(9) . .
N8 C312 H31B 119.5 . .
C313 C312 H31B 119.5 . .
N9 C313 C314 122.4(10) . .
N9 C313 C312 115.1(9) . .
C314 C313 C312 122.5(11) . .
C313 C314 C315 117.9(13) . .
C313 C314 H31C 121.1 . .
C315 C314 H31C 121.1 . .
C316 C315 C314 119.8(11) . .
C316 C315 H31D 120.1 . .
C314 C315 H31D 120.1 . .
C315 C316 C317 118.8(12) . .
C315 C316 H31E 120.6 . .
C317 C316 H31E 120.6 . .
N9 C317 C316 120.8(13) . .
N9 C317 H31F 119.6 . .
C316 C317 H31F 119.6 . .
N12 C405 C406 170(2) . .
C405 C406 H40K 109.5 . .
C405 C406 H40L 109.5 . .
H40K C406 H40L 109.5 . .
C405 C406 H40M 109.5 . .
H40K C406 H40M 109.5 . .
H40L C406 H40M 109.5 . .
N13 C407 C408 178.2(14) . .
C407 C408 H40H 109.5 . .
C407 C408 H40I 109.5 . .
H40H C408 H40I 109.5 . .
C407 C408 H40J 109.5 . .
H40H C408 H40J 109.5 . .
H40I C408 H40J 109.5 . .
C502 C501 H50A 109.5 . .
C502 C501 H50B 109.5 . .
H50A C501 H50B 109.5 . .
C502 C501 H50C 109.5 . .
H50A C501 H50C 109.5 . .
H50B C501 H50C 109.5 . .
O50' C502 O50 66(3) . .
O50' C502 C501 115(4) . .
O50 C502 C501 167(4) . .
O50' C502 H50D 129.5 . .
O50 C502 H50D 93.9 . .
C501 C502 H50D 93.9 . .
O50' C502 H50E 39.2 . .
O50 C502 H50E 93.9 . .
C501 C502 H50E 93.9 . .
H50D C502 H50E 103.1 . .
O50' C503 O50 67(3) . .
O50' C503 C504 92(4) . .
O50 C503 C504 159(4) . .
O50' C503 H50I 131.5 . .
O50 C503 H50I 96.4 . .
C504 C503 H50I 96.4 . .
O50' C503 H50J 122.9 . .
O50 C503 H50J 96.4 . .
C504 C503 H50J 96.4 . .
H50I C503 H50J 103.4 . .
C503 C504 H50F 109.5 . .
C503 C504 H50G 109.5 . .
H50F C504 H50G 109.5 . .
C503 C504 H50H 109.5 . .
H50F C504 H50H 109.5 . .
H50G C504 H50H 109.5 . .
O32' Cl3 O31 68.0(15) . .
O32' Cl3 O33 121.3(11) . .
O31 Cl3 O33 108.6(11) . .
O32' Cl3 O34 114.5(12) . .
O31 Cl3 O34 129.2(14) . .
O33 Cl3 O34 110.4(5) . .
O32' Cl3 O31' 107.2(16) . .
O31 Cl3 O31' 43.3(12) . .
O33 Cl3 O31' 103.1(10) . .
O34 Cl3 O31' 96.5(10) . .
O32' Cl3 O32 33.3(12) . .
O31 Cl3 O32 98.9(14) . .
O33 Cl3 O32 100.4(8) . .
O34 Cl3 O32 104.7(9) . .
O31' Cl3 O32 140.4(13) . .
O11 Cl1 O12 106.2(6) . .
O11 Cl1 O13 109.0(8) . .
O12 Cl1 O13 107.6(7) . .
O11 Cl1 O14 112.7(7) . .
O12 Cl1 O14 109.7(6) . .
O13 Cl1 O14 111.5(6) . .
O22 Cl2 O21 111.2(7) . .
O22 Cl2 O23 113.6(7) . .
O21 Cl2 O23 105.2(8) . .
O22 Cl2 O24 109.0(8) . .
O21 Cl2 O24 107.2(10) . .
O23 Cl2 O24 110.4(9) . .
O31' O31 Cl3 84(2) . .
O31' O31 O32' 131(3) . .
Cl3 O31 O32' 53.8(12) . .
O31 O31' Cl3 52.4(17) . .
Cl3 O32' O31 58.1(13) . .
C503 O50 C502 113(3) . .
C503 O50' C502 114(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C311 2.009(8) .
Ir1 C111 2.028(8) .
Ir1 C211 2.033(8) .
Ir1 N1 2.113(7) .
Ir1 N7 2.128(6) .
Ir1 N4 2.139(7) .
Co1 N12 2.078(9) .
Co1 N8 2.100(7) .
Co1 N13 2.107(8) .
Co1 N9 2.125(8) .
Co1 N5 2.127(7) 2_656
Co1 N6 2.129(7) 2_656
Co2 N3 2.075(9) 2_656
Co2 N3 2.075(9) .
Co2 N10 2.109(18) 2_656
Co2 N10 2.109(17) .
Co2 N2 2.118(7) .
Co2 N2 2.118(7) 2_656
Co2 N11 2.16(2) 2_656
Co2 N11 2.16(2) .
N1 C105 1.356(11) .
N1 C101 1.360(11) .
N2 C112 1.260(10) .
N2 C109 1.432(11) .
N3 C117 1.332(12) .
N3 C113 1.350(12) .
N4 C213 1.349(11) .
N4 C217 1.356(11) .
N5 C206 1.280(11) .
N5 C207 1.423(11) .
N5 Co1 2.127(7) 2_656
N6 C201 1.307(12) .
N6 C205 1.353(12) .
N6 Co1 2.129(7) 2_656
N7 C301 1.346(11) .
N7 C305 1.346(11) .
N8 C312 1.283(12) .
N8 C309 1.465(12) .
N9 C313 1.341(13) .
N9 C317 1.350(12) .
N10 C401 1.11(3) .
C401 C402 1.89(6) .
C402 H40B 0.9600 .
C402 H40C 0.9600 .
C402 H40D 0.9600 .
N11 C403 1.15(3) .
C403 C404 1.563(18) .
C404 H40E 0.9600 .
C404 H40F 0.9600 .
C404 H40G 0.9600 .
N12 C405 1.09(3) .
N13 C407 1.104(13) .
C101 C102 1.362(13) .
C101 H10A 0.9300 .
C102 C103 1.375(14) .
C102 H10B 0.9300 .
C103 C104 1.366(13) .
C103 H10C 0.9300 .
C104 C105 1.417(11) .
C104 H10D 0.9300 .
C105 C106 1.479(11) .
C106 C107 1.387(12) .
C106 C111 1.434(11) .
C107 C108 1.392(12) .
C107 H10E 0.9300 .
C108 C109 1.364(11) .
C108 H10F 0.9300 .
C109 C110 1.396(11) .
C110 C111 1.403(11) .
C110 H11A 0.9300 .
C112 C113 1.487(12) .
C112 H11B 0.9300 .
C113 C114 1.393(13) .
C114 C115 1.374(15) .
C114 H11C 0.9300 .
C115 C116 1.297(18) .
C115 H11D 0.9300 .
C116 C117 1.434(19) .
C116 H11E 0.9300 .
C117 H11F 0.9300 .
C201 C202 1.345(15) .
C201 H20A 0.9300 .
C202 C203 1.347(17) .
C202 H20B 0.9300 .
C203 C204 1.364(15) .
C203 H20C 0.9300 .
C204 C205 1.372(13) .
C204 H20D 0.9300 .
C205 C206 1.465(13) .
C206 H20E 0.9300 .
C207 C208 1.377(12) .
C207 C212 1.424(12) .
C208 C209 1.384(13) .
C208 H20F 0.9300 .
C209 C210 1.389(12) .
C209 H20G 0.9300 .
C210 C211 1.407(11) .
C210 C213 1.456(12) .
C211 C212 1.400(11) .
C212 H21A 0.9300 .
C213 C214 1.381(12) .
C214 C215 1.393(14) .
C214 H21B 0.9300 .
C215 C216 1.357(14) .
C215 H21C 0.9300 .
C216 C217 1.364(13) .
C216 H21D 0.9300 .
C217 H21E 0.9300 .
C301 C302 1.386(12) .
C301 H30A 0.9300 .
C302 C303 1.377(13) .
C302 H30B 0.9300 .
C303 C304 1.336(14) .
C303 H30C 0.9300 .
C304 C305 1.403(13) .
C304 H30D 0.9300 .
C305 C306 1.468(12) .
C306 C307 1.408(12) .
C306 C311 1.418(11) .
C307 C308 1.369(13) .
C307 H30E 0.9300 .
C308 C309 1.383(13) .
C308 H30F 0.9300 .
C309 C310 1.380(12) .
C310 C311 1.410(12) .
C310 H31A 0.9300 .
C312 C313 1.410(14) .
C312 H31B 0.9300 .
C313 C314 1.393(14) .
C314 C315 1.408(17) .
C314 H31C 0.9300 .
C315 C316 1.386(19) .
C315 H31D 0.9300 .
C316 C317 1.412(16) .
C316 H31E 0.9300 .
C317 H31F 0.9300 .
C405 C406 1.73(4) .
C406 H40K 0.9600 .
C406 H40L 0.9600 .
C406 H40M 0.9600 .
C407 C408 1.503(16) .
C408 H40H 0.9600 .
C408 H40I 0.9600 .
C408 H40J 0.9600 .
C501 C502 1.59(2) .
C501 H50A 0.9600 .
C501 H50B 0.9600 .
C501 H50C 0.9600 .
C502 O50' 1.57(3) .
C502 O50 1.58(3) .
C502 H50D 0.9700 .
C502 H50E 0.9700 .
C503 O50' 1.56(3) .
C503 O50 1.57(3) .
C503 C504 1.57(3) .
C503 H50I 0.9700 .
C503 H50J 0.9700 .
C504 H50F 0.9600 .
C504 H50G 0.9600 .
C504 H50H 0.9600 .
Cl3 O32' 1.255(19) .
Cl3 O31 1.32(2) .
Cl3 O33 1.409(8) .
Cl3 O34 1.411(9) .
Cl3 O31' 1.66(3) .
Cl3 O32 1.734(17) .
Cl1 O11 1.410(9) .
Cl1 O12 1.429(9) .
Cl1 O13 1.440(10) .
Cl1 O14 1.456(10) .
Cl2 O22 1.360(8) .
Cl2 O21 1.364(12) .
Cl2 O23 1.391(11) .
Cl2 O24 1.422(12) .
O31 O31' 1.14(3) .
O31 O32' 1.44(3) .
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
C311 Ir1 N1 C105 -77(2) .
C111 Ir1 N1 C105 7.2(6) .
C211 Ir1 N1 C105 103.6(6) .
N7 Ir1 N1 C105 -84.7(6) .
N4 Ir1 N1 C105 -177.0(6) .
C311 Ir1 N1 C101 98(2) .
C111 Ir1 N1 C101 -177.8(8) .
C211 Ir1 N1 C101 -81.4(8) .
N7 Ir1 N1 C101 90.3(7) .
N4 Ir1 N1 C101 -2.0(7) .
N3 Co2 N2 C112 -168.4(6) 2_656
N3 Co2 N2 C112 10.7(6) .
N10 Co2 N2 C112 -73(7) 2_656
N10 Co2 N2 C112 -67.2(8) .
N2 Co2 N2 C112 112.4(7) 2_656
N11 Co2 N2 C112 30.0(19) 2_656
N11 Co2 N2 C112 -86.8(8) .
N3 Co2 N2 C109 -3.5(7) 2_656
N3 Co2 N2 C109 175.7(7) .
N10 Co2 N2 C109 92(7) 2_656
N10 Co2 N2 C109 97.7(8) .
N2 Co2 N2 C109 -82.7(6) 2_656
N11 Co2 N2 C109 -165.1(18) 2_656
N11 Co2 N2 C109 78.1(8) .
N3 Co2 N3 C117 -45.7(8) 2_656
N10 Co2 N3 C117 -4.9(10) 2_656
N10 Co2 N3 C117 -86.7(10) .
N2 Co2 N3 C117 -179.9(9) .
N2 Co2 N3 C117 88.3(8) 2_656
N11 Co2 N3 C117 6.3(10) 2_656
N11 Co2 N3 C117 -97.6(10) .
N3 Co2 N3 C113 123.4(6) 2_656
N10 Co2 N3 C113 164.2(8) 2_656
N10 Co2 N3 C113 82.4(8) .
N2 Co2 N3 C113 -10.9(6) .
N2 Co2 N3 C113 -102.6(6) 2_656
N11 Co2 N3 C113 175.4(8) 2_656
N11 Co2 N3 C113 71.4(8) .
C311 Ir1 N4 C213 109.7(6) .
C111 Ir1 N4 C213 -49(2) .
C211 Ir1 N4 C213 11.0(6) .
N1 Ir1 N4 C213 -77.4(6) .
N7 Ir1 N4 C213 -170.5(6) .
C311 Ir1 N4 C217 -77.8(7) .
C111 Ir1 N4 C217 123.4(18) .
C211 Ir1 N4 C217 -176.5(8) .
N1 Ir1 N4 C217 95.2(7) .
N7 Ir1 N4 C217 2.0(7) .
C311 Ir1 N7 C301 -176.6(8) .
C111 Ir1 N7 C301 -78.0(7) .
C211 Ir1 N7 C301 105(2) .
N1 Ir1 N7 C301 2.4(7) .
N4 Ir1 N7 C301 94.5(7) .
C311 Ir1 N7 C305 9.9(6) .
C111 Ir1 N7 C305 108.4(6) .
C211 Ir1 N7 C305 -69(2) .
N1 Ir1 N7 C305 -171.2(6) .
N4 Ir1 N7 C305 -79.0(6) .
N12 Co1 N8 C312 8(2) .
N13 Co1 N8 C312 -68.0(7) .
N9 Co1 N8 C312 18.2(6) .
N5 Co1 N8 C312 123.0(7) 2_656
N6 Co1 N8 C312 -157.6(6) 2_656
N12 Co1 N8 C309 168.2(16) .
N13 Co1 N8 C309 92.2(7) .
N9 Co1 N8 C309 178.4(7) .
N5 Co1 N8 C309 -76.8(7) 2_656
N6 Co1 N8 C309 2.5(7) 2_656
N12 Co1 N9 C313 159.3(6) .
N8 Co1 N9 C313 -18.6(6) .
N13 Co1 N9 C313 70.6(6) .
N5 Co1 N9 C313 -115.4(6) 2_656
N6 Co1 N9 C313 40(4) 2_656
N12 Co1 N9 C317 -5.9(8) .
N8 Co1 N9 C317 176.2(8) .
N13 Co1 N9 C317 -94.6(8) .
N5 Co1 N9 C317 79.4(8) 2_656
N6 Co1 N9 C317 -125(4) 2_656
N3 Co2 N10 C401 -148(8) 2_656
N3 Co2 N10 C401 31(8) .
N10 Co2 N10 C401 -71(8) 2_656
N2 Co2 N10 C401 109(8) .
N2 Co2 N10 C401 -65(11) 2_656
N11 Co2 N10 C401 -52(8) 2_656
N11 Co2 N10 C401 179(100) .
Co2 N10 C401 C402 -15(12) .
N3 Co2 N11 C403 91(8) 2_656
N3 Co2 N11 C403 -90(8) .
N10 Co2 N11 C403 169(8) 2_656
N10 Co2 N11 C403 -122(9) .
N2 Co2 N11 C403 -13(8) .
N2 Co2 N11 C403 72(9) 2_656
N11 Co2 N11 C403 -175(8) 2_656
Co2 N11 C403 C404 -39(22) .
N8 Co1 N12 C405 78(5) .
N13 Co1 N12 C405 154(4) .
N9 Co1 N12 C405 68(4) .
N5 Co1 N12 C405 -38(4) 2_656
N6 Co1 N12 C405 -116(4) 2_656
N12 Co1 N13 C407 14(27) .
N8 Co1 N13 C407 -178(100) .
N9 Co1 N13 C407 105(27) .
N5 Co1 N13 C407 -50(28) 2_656
N6 Co1 N13 C407 -78(27) 2_656
C105 N1 C101 C102 0.4(13) .
Ir1 N1 C101 C102 -174.5(7) .
N1 C101 C102 C103 0.7(15) .
C101 C102 C103 C104 -0.7(15) .
C102 C103 C104 C105 -0.3(14) .
C101 N1 C105 C104 -1.4(12) .
Ir1 N1 C105 C104 174.1(6) .
C101 N1 C105 C106 177.5(7) .
Ir1 N1 C105 C106 -7.0(9) .
C103 C104 C105 N1 1.4(13) .
C103 C104 C105 C106 -177.4(8) .
N1 C105 C106 C107 -174.0(8) .
C104 C105 C106 C107 4.9(13) .
N1 C105 C106 C111 2.1(11) .
C104 C105 C106 C111 -179.0(8) .
C111 C106 C107 C108 -0.9(13) .
C105 C106 C107 C108 174.9(8) .
C106 C107 C108 C109 -1.5(13) .
C107 C108 C109 C110 3.5(13) .
C107 C108 C109 N2 -179.8(7) .
C112 N2 C109 C108 50.5(11) .
Co2 N2 C109 C108 -113.7(8) .
C112 N2 C109 C110 -132.7(8) .
Co2 N2 C109 C110 63.1(10) .
C108 C109 C110 C111 -3.0(13) .
N2 C109 C110 C111 -179.6(7) .
C109 C110 C111 C106 0.5(11) .
C109 C110 C111 Ir1 -177.9(6) .
C107 C106 C111 C110 1.4(12) .
C105 C106 C111 C110 -174.6(7) .
C107 C106 C111 Ir1 -179.9(6) .
C105 C106 C111 Ir1 4.0(9) .
C311 Ir1 C111 C110 -14.6(8) .
C211 Ir1 C111 C110 84.9(8) .
N1 Ir1 C111 C110 172.6(8) .
N7 Ir1 C111 C110 -94.7(8) .
N4 Ir1 C111 C110 143.9(16) .
C311 Ir1 C111 C106 167.0(6) .
C211 Ir1 C111 C106 -93.5(6) .
N1 Ir1 C111 C106 -5.8(6) .
N7 Ir1 C111 C106 86.9(6) .
N4 Ir1 C111 C106 -34(2) .
C109 N2 C112 C113 -175.3(7) .
Co2 N2 C112 C113 -9.0(10) .
C117 N3 C113 C114 4.4(14) .
Co2 N3 C113 C114 -166.1(7) .
C117 N3 C113 C112 -179.8(8) .
Co2 N3 C113 C112 9.7(10) .
N2 C112 C113 N3 -0.4(12) .
N2 C112 C113 C114 175.5(9) .
N3 C113 C114 C115 -2.6(15) .
C112 C113 C114 C115 -178.1(9) .
C113 C114 C115 C116 -1.5(17) .
C114 C115 C116 C117 3.6(19) .
C113 N3 C117 C116 -2.2(15) .
Co2 N3 C117 C116 166.5(8) .
C115 C116 C117 N3 -1.7(19) .
C205 N6 C201 C202 -2.3(17) .
Co1 N6 C201 C202 167.6(10) 2_656
N6 C201 C202 C203 -1(2) .
C201 C202 C203 C204 2(2) .
C202 C203 C204 C205 0.3(19) .
C201 N6 C205 C204 4.4(15) .
Co1 N6 C205 C204 -167.0(8) 2_656
C201 N6 C205 C206 -176.6(9) .
Co1 N6 C205 C206 11.9(10) 2_656
C203 C204 C205 N6 -3.4(17) .
C203 C204 C205 C206 177.7(11) .
C207 N5 C206 C205 -171.9(8) .
Co1 N5 C206 C205 -11.8(11) 2_656
N6 C205 C206 N5 -0.1(14) .
C204 C205 C206 N5 178.8(10) .
C206 N5 C207 C208 51.1(12) .
Co1 N5 C207 C208 -106.1(9) 2_656
C206 N5 C207 C212 -133.4(9) .
Co1 N5 C207 C212 69.4(10) 2_656
N5 C207 C208 C209 179.0(8) .
C212 C207 C208 C209 3.6(14) .
C207 C208 C209 C210 0.8(14) .
C208 C209 C210 C211 -4.0(14) .
C208 C209 C210 C213 175.9(9) .
C209 C210 C211 C212 2.6(12) .
C213 C210 C211 C212 -177.4(8) .
C209 C210 C211 Ir1 -172.7(7) .
C213 C210 C211 Ir1 7.3(10) .
C311 Ir1 C211 C212 88.2(8) .
C111 Ir1 C211 C212 -11.7(8) .
N1 Ir1 C211 C212 -91.8(8) .
N7 Ir1 C211 C212 165.6(16) .
N4 Ir1 C211 C212 175.9(8) .
C311 Ir1 C211 C210 -97.2(6) .
C111 Ir1 C211 C210 162.9(6) .
N1 Ir1 C211 C210 82.8(6) .
N7 Ir1 C211 C210 -20(2) .
N4 Ir1 C211 C210 -9.5(6) .
C210 C211 C212 C207 1.8(12) .
Ir1 C211 C212 C207 176.3(6) .
C208 C207 C212 C211 -5.0(13) .
N5 C207 C212 C211 179.6(7) .
C217 N4 C213 C214 -0.2(13) .
Ir1 N4 C213 C214 172.8(7) .
C217 N4 C213 C210 176.8(8) .
Ir1 N4 C213 C210 -10.1(9) .
C209 C210 C213 N4 -177.8(8) .
C211 C210 C213 N4 2.2(12) .
C209 C210 C213 C214 -0.9(15) .
C211 C210 C213 C214 179.1(9) .
N4 C213 C214 C215 -0.3(15) .
C210 C213 C214 C215 -177.0(9) .
C213 C214 C215 C216 2.6(16) .
C214 C215 C216 C217 -4.4(17) .
C213 N4 C217 C216 -1.6(14) .
Ir1 N4 C217 C216 -173.7(7) .
C215 C216 C217 N4 4.0(16) .
C305 N7 C301 C302 0.6(13) .
Ir1 N7 C301 C302 -172.7(7) .
N7 C301 C302 C303 1.3(15) .
C301 C302 C303 C304 -2.4(17) .
C302 C303 C304 C305 1.5(17) .
C301 N7 C305 C304 -1.4(13) .
Ir1 N7 C305 C304 172.5(8) .
C301 N7 C305 C306 177.1(8) .
Ir1 N7 C305 C306 -8.9(10) .
C303 C304 C305 N7 0.4(16) .
C303 C304 C305 C306 -178.0(10) .
N7 C305 C306 C307 -177.9(8) .
C304 C305 C306 C307 0.6(15) .
N7 C305 C306 C311 1.8(12) .
C304 C305 C306 C311 -179.8(9) .
C311 C306 C307 C308 -4.5(15) .
C305 C306 C307 C308 175.1(9) .
C306 C307 C308 C309 0.8(15) .
C307 C308 C309 C310 1.7(14) .
C307 C308 C309 N8 -177.6(8) .
C312 N8 C309 C310 -134.8(9) .
Co1 N8 C309 C310 66.7(10) .
C312 N8 C309 C308 44.5(12) .
Co1 N8 C309 C308 -114.0(8) .
C308 C309 C310 C311 -0.7(13) .
N8 C309 C310 C311 178.6(7) .
C309 C310 C311 C306 -2.7(12) .
C309 C310 C311 Ir1 176.1(6) .
C307 C306 C311 C310 5.3(13) .
C305 C306 C311 C310 -174.4(8) .
C307 C306 C311 Ir1 -173.7(7) .
C305 C306 C311 Ir1 6.7(10) .
C111 Ir1 C311 C310 81.8(8) .
C211 Ir1 C311 C310 -15.8(8) .
N1 Ir1 C311 C310 164(2) .
N7 Ir1 C311 C310 172.7(8) .
N4 Ir1 C311 C310 -95.0(8) .
C111 Ir1 C311 C306 -99.4(6) .
C211 Ir1 C311 C306 163.0(6) .
N1 Ir1 C311 C306 -17(3) .
N7 Ir1 C311 C306 -8.5(6) .
N4 Ir1 C311 C306 83.8(6) .
C309 N8 C312 C313 -177.5(8) .
Co1 N8 C312 C313 -16.0(11) .
C317 N9 C313 C314 3.2(14) .
Co1 N9 C313 C314 -163.3(8) .
C317 N9 C313 C312 -177.1(8) .
Co1 N9 C313 C312 16.4(10) .
N8 C312 C313 N9 -0.4(14) .
N8 C312 C313 C314 179.3(9) .
N9 C313 C314 C315 -2.5(15) .
C312 C313 C314 C315 177.9(10) .
C313 C314 C315 C316 -0.5(17) .
C314 C315 C316 C317 2.6(17) .
C313 N9 C317 C316 -0.9(14) .
Co1 N9 C317 C316 163.1(7) .
C315 C316 C317 N9 -1.9(16) .
Co1 N12 C405 C406 -168(12) .
Co1 N13 C407 C408 43(66) .
O32' Cl3 O31 O31' 153(3) .
O33 Cl3 O31 O31' -89(2) .
O34 Cl3 O31 O31' 49(2) .
O32 Cl3 O31 O31' 166.3(19) .
O33 Cl3 O31 O32' 117.1(13) .
O34 Cl3 O31 O32' -104.3(15) .
O31' Cl3 O31 O32' -153(3) .
O32 Cl3 O31 O32' 12.9(16) .
O32' O31 O31' Cl3 29(2) .
O32' Cl3 O31' O31 -26(2) .
O33 Cl3 O31' O31 103(2) .
O34 Cl3 O31' O31 -144(2) .
O32 Cl3 O31' O31 -21(3) .
O33 Cl3 O32' O31 -99.0(16) .
O34 Cl3 O32' O31 124.4(16) .
O31' Cl3 O32' O31 18.7(18) .
O32 Cl3 O32' O31 -156(3) .
O31' O31 O32' Cl3 -36(3) .
O50' C503 O50 C502 1(4) .
C504 C503 O50 C502 -3(19) .
O50' C502 O50 C503 -1(4) .
C501 C502 O50 C503 -101(19) .
O50 C503 O50' C502 -2(4) .
C504 C503 O50' C502 177(5) .
O50 C502 O50' C503 1(4) .
C501 C502 O50' C503 168(4) .
