# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_C60-3Ir(ttp)Ph
_database_code_depnum_ccdc_archive 'CCDC 1573102'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C222 H123 Ir3 N12'
_chemical_formula_weight         3534.92

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.078(3)
_cell_length_b                   19.791(4)
_cell_length_c                   27.758(5)
_cell_angle_alpha                89.910(4)
_cell_angle_beta                 89.021(3)
_cell_angle_gamma                64.574(3)
_cell_volume                     8968(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    473
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             3540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.278
_shelx_estimated_absorpt_T_min   0.463
_shelx_estimated_absorpt_T_max   0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103733
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.734
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             30498
_reflns_number_gt                20463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1866P)²+70.3993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30498
_refine_ls_number_parameters     2135
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.3239
_refine_ls_wR_factor_gt          0.3003
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.14286(3) 1.52122(3) -0.23487(2) 0.03571(17) Uani 1 1 d . . . . .
Ir2 Ir 0.55101(3) 1.63034(3) -0.12774(2) 0.03655(17) Uani 1 1 d . . . . .
Ir3 Ir 0.65280(4) 2.00049(3) -0.35716(2) 0.03946(18) Uani 1 1 d . . . . .
N1 N 1.1175(7) 1.4302(6) -0.2253(4) 0.037(3) Uani 1 1 d . . . . .
N2 N 1.1396(7) 1.5365(6) -0.1620(4) 0.033(2) Uani 1 1 d . . . . .
N3 N 1.1684(7) 1.6118(6) -0.2445(4) 0.038(3) Uani 1 1 d . . . . .
N4 N 1.1400(7) 1.5083(6) -0.3074(4) 0.039(3) Uani 1 1 d . . . . .
N5 N 0.5994(7) 1.5321(6) -0.1652(4) 0.037(3) Uani 1 1 d . . . . .
N6 N 0.4630(7) 1.6781(7) -0.1785(4) 0.041(3) Uani 1 1 d . . . . .
N7 N 0.5049(8) 1.7307(6) -0.0913(4) 0.043(3) Uani 1 1 d . . . . .
N8 N 0.6391(7) 1.5834(6) -0.0771(4) 0.035(2) Uani 1 1 d . . . . .
N9 N 0.5731(7) 1.9670(6) -0.3900(4) 0.036(3) Uani 1 1 d . . . . .
N10 N 0.5668(8) 2.0550(6) -0.3058(4) 0.045(3) Uani 1 1 d . . . . .
N11 N 0.7309(7) 2.0306(6) -0.3230(4) 0.037(3) Uani 1 1 d . . . . .
N12 N 0.7358(7) 1.9507(6) -0.4089(4) 0.037(3) Uani 1 1 d . . . . .
C1 C 1.1051(9) 1.3884(7) -0.2595(5) 0.038(3) Uani 1 1 d . . . . .
C1' C 0.5709(10) 1.5189(7) -0.2065(5) 0.043(4) Uani 1 1 d D . . . .
C1" C 0.5901(9) 1.9232(8) -0.4312(5) 0.039(3) Uani 1 1 d . . . . .
C2" C 0.5211(11) 1.9069(10) -0.4398(6) 0.055(4) Uani 1 1 d . . . . .
H2"A H 0.5164 1.8771 -0.4643 0.066 Uiso 1 1 calc R U . . .
C2 C 1.0897(10) 1.3308(8) -0.2376(6) 0.047(4) Uani 1 1 d . . . . .
H2A H 1.0812 1.2934 -0.2535 0.056 Uiso 1 1 calc R U . . .
C2' C 0.6148(11) 1.4457(8) -0.2209(6) 0.079(6) Uani 1 1 d D U . . .
H2'A H 0.6072 1.4240 -0.2490 0.094 Uiso 1 1 calc R U . . .
C3' C 0.6720(9) 1.4102(8) -0.1862(5) 0.044(3) Uani 1 1 d D . . . .
H3'A H 0.7088 1.3600 -0.1851 0.053 Uiso 1 1 calc R U . . .
C3 C 1.0897(10) 1.3400(8) -0.1905(6) 0.047(4) Uani 1 1 d . . . . .
H3A H 1.0806 1.3103 -0.1673 0.057 Uiso 1 1 calc R U . . .
C3" C 0.4655(10) 1.9430(9) -0.4057(6) 0.054(4) Uani 1 1 d . . . . .
H3"A H 0.4142 1.9429 -0.4027 0.065 Uiso 1 1 calc R U . . .
C4" C 0.4962(9) 1.9817(8) -0.3746(5) 0.044(4) Uani 1 1 d . . . . .
C4 C 1.1059(9) 1.4023(7) -0.1811(5) 0.037(3) Uani 1 1 d . . . . .
C4' C 0.6620(9) 1.4692(7) -0.1512(5) 0.038(3) Uani 1 1 d . . . . .
C5' C 0.7135(9) 1.4584(7) -0.1109(5) 0.038(3) Uani 1 1 d . . . . .
C5 C 1.1118(10) 1.4317(8) -0.1363(5) 0.044(3) Uani 1 1 d . . . . .
C5" C 0.4572(10) 2.0211(8) -0.3334(5) 0.048(4) Uani 1 1 d . . . . .
C6 C 1.1280(8) 1.4936(7) -0.1278(5) 0.033(3) Uani 1 1 d . . . . .
C6" C 0.4883(8) 2.0566(7) -0.3022(5) 0.040(3) Uani 1 1 d . . . . .
C6' C 0.7003(8) 1.5125(7) -0.0782(4) 0.032(3) Uani 1 1 d . . . . .
C7' C 0.7572(10) 1.5062(10) -0.0382(6) 0.053(4) Uani 1 1 d . . . . .
H7'A H 0.8059 1.4650 -0.0315 0.064 Uiso 1 1 calc R U . . .
C7" C 0.4461(11) 2.1009(10) -0.2604(6) 0.056(4) Uani 1 1 d . . . . .
H7"A H 0.3927 2.1128 -0.2503 0.067 Uiso 1 1 calc R U . . .
C7 C 1.1305(11) 1.5226(9) -0.0809(5) 0.051(4) Uani 1 1 d . . . . .
H7A H 1.1224 1.5035 -0.0517 0.061 Uiso 1 1 calc R U . . .
C8 C 1.1468(10) 1.5835(8) -0.0868(5) 0.044(3) Uani 1 1 d . . . . .
H8A H 1.1528 1.6133 -0.0627 0.053 Uiso 1 1 calc R U . . .
C8' C 0.7249(11) 1.5711(9) -0.0140(6) 0.052(4) Uani 1 1 d . . . . .
H8'A H 0.7462 1.5834 0.0131 0.063 Uiso 1 1 calc R U . . .
C8" C 0.4985(10) 2.1208(9) -0.2397(6) 0.055(4) Uani 1 1 d . . . . .
H8"A H 0.4875 2.1503 -0.2121 0.066 Uiso 1 1 calc R U . . .
C9' C 0.6502(8) 1.6184(7) -0.0381(5) 0.034(3) Uani 1 1 d . . . . .
C9 C 1.1528(8) 1.5917(8) -0.1388(5) 0.039(3) Uani 1 1 d . . . . .
C9" C 0.5755(11) 2.0905(8) -0.2660(5) 0.047(4) Uani 1 1 d . . . . .
C10 C 1.1655(8) 1.6510(8) -0.1602(5) 0.038(3) Uani 1 1 d . . . . .
C10" C 0.6449(9) 2.0985(8) -0.2532(5) 0.042(3) Uani 1 1 d . . . . .
C10' C 0.5970(10) 1.6935(8) -0.0230(5) 0.041(3) Uani 1 1 d . . . . .
C11 C 1.1748(8) 1.6580(7) -0.2108(5) 0.038(3) Uani 1 1 d . . . . .
C11" C 0.7174(9) 2.0687(7) -0.2796(6) 0.043(3) Uani 1 1 d . . . . .
C11' C 0.5315(10) 1.7426(9) -0.0476(5) 0.045(4) Uani 1 1 d . . . . .
C12 C 1.1835(10) 1.7204(10) -0.2303(6) 0.053(4) Uani 1 1 d . . . . .
H12A H 1.1855 1.7601 -0.2132 0.064 Uiso 1 1 calc R U . . .
C12" C 0.7922(11) 2.0744(9) -0.2664(6) 0.056(4) Uani 1 1 d . . . . .
H12C H 0.8000 2.0962 -0.2384 0.067 Uiso 1 1 calc R U . . .
C12' C 0.4779(10) 1.8204(9) -0.0334(5) 0.050(4) Uani 1 1 d . . . . .
H12B H 0.4812 1.8452 -0.0057 0.060 Uiso 1 1 calc R U . . .
C13 C 1.1886(11) 1.7105(9) -0.2796(6) 0.059(5) Uani 1 1 d . . . . .
H13A H 1.1985 1.7403 -0.3023 0.071 Uiso 1 1 calc R U . . .
C13" C 0.8481(12) 2.0427(10) -0.3019(6) 0.059(4) Uani 1 1 d . . . . .
H13C H 0.9010 2.0393 -0.3031 0.071 Uiso 1 1 calc R U . . .
C13' C 0.4245(12) 1.8475(10) -0.0680(6) 0.062(5) Uani 1 1 d . . . . .
H13B H 0.3817 1.8953 -0.0682 0.074 Uiso 1 1 calc R U . . .
C14 C 1.1753(8) 1.6439(9) -0.2892(5) 0.046(4) Uani 1 1 d . . . . .
C14" C 0.8115(10) 2.0151(8) -0.3376(5) 0.047(4) Uani 1 1 d . . . . .
C14' C 0.4415(10) 1.7935(9) -0.1048(5) 0.045(4) Uani 1 1 d . . . . .
C15' C 0.3963(9) 1.8059(9) -0.1463(6) 0.048(4) Uani 1 1 d . . . . .
C15 C 1.1703(9) 1.6140(8) -0.3337(5) 0.042(3) Uani 1 1 d . . . . .
C15" C 0.8503(10) 1.9785(8) -0.3799(5) 0.045(3) Uani 1 1 d . . . . .
C16' C 0.4068(9) 1.7526(8) -0.1814(5) 0.038(3) Uani 1 1 d . . . . .
C16" C 0.8147(11) 1.9475(9) -0.4126(5) 0.049(4) Uani 1 1 d . . . . .
C16 C 1.1564(9) 1.5487(8) -0.3428(5) 0.044(3) Uani 1 1 d . . . . .
C17" C 0.8572(11) 1.9051(10) -0.4542(6) 0.056(4) Uani 1 1 d . . . . .
H17C H 0.9101 1.8954 -0.4643 0.067 Uiso 1 1 calc R U . . .
C17 C 1.1430(11) 1.5254(10) -0.3895(6) 0.057(4) Uani 1 1 d . . . . .
H17A H 1.1465 1.5459 -0.4192 0.069 Uiso 1 1 calc R U . . .
C17' C 0.3620(10) 1.7646(9) -0.2253(6) 0.052(4) Uani 1 1 d . . . . .
H17B H 0.3200 1.8091 -0.2356 0.062 Uiso 1 1 calc R U . . .
C18 C 1.1240(11) 1.4671(9) -0.3811(6) 0.053(4) Uani 1 1 d . . . . .
H18A H 1.1138 1.4391 -0.4048 0.063 Uiso 1 1 calc R U . . .
C18" C 0.8057(12) 1.8817(10) -0.4761(6) 0.059(5) Uani 1 1 d . . . . .
H18C H 0.8162 1.8540 -0.5045 0.071 Uiso 1 1 calc R U . . .
C18' C 0.3937(10) 1.6972(10) -0.2491(6) 0.057(4) Uani 1 1 d . . . . .
H18B H 0.3778 1.6883 -0.2792 0.069 Uiso 1 1 calc R U . . .
C19' C 0.4556(9) 1.6423(8) -0.2199(5) 0.040(3) Uani 1 1 d . . . . .
C19 C 1.1220(10) 1.4556(8) -0.3317(5) 0.047(4) Uani 1 1 d . . . . .
C19" C 0.7314(9) 1.9079(7) -0.4470(5) 0.040(3) Uani 1 1 d . . . . .
C20" C 0.6652(9) 1.8942(9) -0.4581(5) 0.045(3) Uani 1 1 d . . . . .
C20 C 1.1088(10) 1.3987(8) -0.3094(6) 0.047(4) Uani 1 1 d . . . . .
C20' C 0.5023(10) 1.5690(9) -0.2337(5) 0.045(4) Uani 1 1 d . . . . .
C21 C 1.0901(10) 1.3965(8) -0.0923(5) 0.041(3) Uani 1 1 d . . . . .
C21' C 0.7834(10) 1.3825(9) -0.1065(6) 0.051(4) Uani 1 1 d . . . . .
C21" C 0.3728(10) 2.0271(9) -0.3227(6) 0.051(4) Uani 1 1 d . . . . .
C22' C 0.7871(12) 1.3404(10) -0.0644(7) 0.063(5) Uani 1 1 d . . . . .
H22B H 0.7453 1.3597 -0.0412 0.075 Uiso 1 1 calc R U . . .
C22 C 1.0113(11) 1.4123(13) -0.0801(7) 0.084(7) Uani 1 1 d . . . . .
H22A H 0.9693 1.4486 -0.0974 0.101 Uiso 1 1 calc R U . . .
C22" C 0.3622(12) 1.9640(13) -0.3070(8) 0.078(6) Uani 1 1 d . . . . .
H22C H 0.4081 1.9189 -0.3026 0.093 Uiso 1 1 calc R U . . .
C23 C 0.9911(13) 1.3753(15) -0.0421(7) 0.102(9) Uani 1 1 d . . . . .
H23A H 0.9369 1.3849 -0.0355 0.123 Uiso 1 1 calc R U . . .
C23' C 0.8503(13) 1.2726(11) -0.0571(8) 0.074(5) Uani 1 1 d . . . . .
H23B H 0.8485 1.2457 -0.0300 0.089 Uiso 1 1 calc R U . . .
C24 C 1.0536(10) 1.3248(10) -0.0152(6) 0.056(4) Uani 1 1 d . . . . .
C24" C 0.2165(14) 2.0283(16) -0.3039(9) 0.086(7) Uani 1 1 d . . . . .
C24' C 0.9167(13) 1.2419(12) -0.0879(8) 0.076(6) Uani 1 1 d . . . . .
C25 C 1.1318(15) 1.3138(14) -0.0265(8) 0.088(7) Uani 1 1 d . . . . .
H25A H 1.1739 1.2819 -0.0073 0.106 Uiso 1 1 calc R U . . .
C25' C 0.9156(11) 1.2897(12) -0.1274(9) 0.086(7) Uani 1 1 d . . . . .
H25B H 0.9608 1.2740 -0.1482 0.103 Uiso 1 1 calc R U . . .
C25" C 0.2253(13) 2.0925(15) -0.3192(11) 0.102(8) Uani 1 1 d . . . . .
H25C H 0.1784 2.1367 -0.3236 0.123 Uiso 1 1 calc R U . . .
C26' C 0.8488(13) 1.3592(10) -0.1357(8) 0.073(6) Uani 1 1 d . . . . .
H26B H 0.8506 1.3887 -0.1615 0.088 Uiso 1 1 calc R U . . .
C26 C 1.1509(11) 1.3460(12) -0.0635(8) 0.076(6) Uani 1 1 d . . . . .
H26A H 1.2055 1.3347 -0.0703 0.091 Uiso 1 1 calc R U . . .
C26" C 0.3012(13) 2.0923(14) -0.3280(9) 0.092(7) Uani 1 1 d . . . . .
H26C H 0.3041 2.1361 -0.3376 0.110 Uiso 1 1 calc R U . . .
C27 C 1.0380(8) 1.2732(9) 0.0235(5) 0.038(3) Uani 1 1 d . . . . .
H27A H 0.9802 1.2882 0.0273 0.057 Uiso 1 1 calc R U . . .
H27B H 1.0644 1.2220 0.0129 0.057 Uiso 1 1 calc R U . . .
H27C H 1.0601 1.2782 0.0538 0.057 Uiso 1 1 calc R U . . .
C31' C 0.6161(10) 1.7195(9) 0.0246(6) 0.048(4) Uani 1 1 d . . . . .
C31" C 0.6428(10) 2.1360(8) -0.2066(5) 0.044(4) Uani 1 1 d . . . . .
C31 C 1.1695(9) 1.7092(9) -0.1275(5) 0.045(3) Uani 1 1 d . . . . .
C32 C 1.2457(11) 1.7043(10) -0.1123(7) 0.065(5) Uani 1 1 d . . . . .
H32A H 1.2942 1.6651 -0.1228 0.078 Uiso 1 1 calc R U . . .
C32" C 0.6431(12) 2.2050(10) -0.2051(7) 0.066(5) Uani 1 1 d . . . . .
H32C H 0.6471 2.2278 -0.2337 0.079 Uiso 1 1 calc R U . . .
C32' C 0.6135(12) 1.6852(11) 0.0670(6) 0.064(5) Uani 1 1 d . . . . .
H32B H 0.5960 1.6473 0.0662 0.077 Uiso 1 1 calc R U . . .
C33" C 0.6376(15) 2.2409(12) -0.1625(8) 0.085(7) Uani 1 1 d . . . . .
H33C H 0.6398 2.2870 -0.1632 0.102 Uiso 1 1 calc R U . . .
C33' C 0.6352(14) 1.7035(13) 0.1107(8) 0.077(6) Uani 1 1 d . . . . .
H33B H 0.6356 1.6761 0.1380 0.093 Uiso 1 1 calc R U . . .
C33 C 1.2474(14) 1.7575(12) -0.0822(8) 0.078(6) Uani 1 1 d . . . . .
H33A H 1.2984 1.7548 -0.0745 0.093 Uiso 1 1 calc R U . . .
C34' C 0.6554(12) 1.7592(12) 0.1138(7) 0.070(5) Uani 1 1 d . . . . .
C34" C 0.6291(14) 2.2137(13) -0.1200(8) 0.075(6) Uani 1 1 d . . . . .
C34 C 1.1810(18) 1.8137(13) -0.0628(7) 0.083(7) Uani 1 1 d . . . . .
C35" C 0.6307(16) 2.1436(14) -0.1181(8) 0.092(7) Uani 1 1 d . . . . .
H35C H 0.6298 2.1211 -0.0888 0.110 Uiso 1 1 calc R U . . .
C35' C 0.6601(14) 1.7971(14) 0.0725(9) 0.089(7) Uani 1 1 d . . . . .
H35B H 0.6782 1.8344 0.0744 0.107 Uiso 1 1 calc R U . . .
C36' C 0.6373(11) 1.7788(10) 0.0281(7) 0.061(4) Uani 1 1 d . . . . .
H36B H 0.6364 1.8066 0.0008 0.073 Uiso 1 1 calc R U . . .
C36" C 0.6338(15) 2.1071(11) -0.1622(7) 0.078(6) Uani 1 1 d . . . . .
H36C H 0.6296 2.0619 -0.1616 0.094 Uiso 1 1 calc R U . . .
C36 C 1.1037(13) 1.7644(12) -0.1107(8) 0.083(7) Uani 1 1 d . . . . .
H36A H 1.0529 1.7663 -0.1182 0.099 Uiso 1 1 calc R U . . .
C37' C 0.6801(14) 1.7865(15) 0.1590(9) 0.107(9) Uani 1 1 d . . . . .
H37D H 0.6919 1.8282 0.1513 0.160 Uiso 1 1 calc R U . . .
H37E H 0.6361 1.8017 0.1824 0.160 Uiso 1 1 calc R U . . .
H37F H 0.7280 1.7468 0.1720 0.160 Uiso 1 1 calc R U . . .
C41' C 0.3362(9) 1.8853(9) -0.1575(6) 0.049(4) Uani 1 1 d . . . . .
C41" C 0.9347(11) 1.9669(10) -0.3897(6) 0.054(4) Uani 1 1 d . . . . .
C41 C 1.1726(11) 1.6592(10) -0.3774(6) 0.054(4) Uani 1 1 d . . . . .
C42 C 1.1038(13) 1.6987(12) -0.4024(7) 0.076(6) Uani 1 1 d . . . . .
H42A H 1.0550 1.6978 -0.3921 0.091 Uiso 1 1 calc R U . . .
C42' C 0.3621(12) 1.9402(11) -0.1685(8) 0.075(6) Uani 1 1 d . . . . .
H42B H 0.4178 1.9263 -0.1730 0.090 Uiso 1 1 calc R U . . .
C42" C 0.9490(15) 2.0126(11) -0.4230(8) 0.080(6) Uani 1 1 d . . . . .
H42C H 0.9050 2.0498 -0.4383 0.096 Uiso 1 1 calc R U . . .
C43 C 1.1030(13) 1.7419(13) -0.4443(7) 0.081(6) Uani 1 1 d . . . . .
H43A H 1.0542 1.7716 -0.4594 0.097 Uiso 1 1 calc R U . . .
C44' C 0.2263(13) 2.0347(11) -0.1714(8) 0.077(6) Uani 1 1 d . . . . .
C44 C 1.1766(17) 1.7376(15) -0.4612(8) 0.090(7) Uani 1 1 d . . . . .
C45' C 0.2007(13) 1.9808(13) -0.1621(10) 0.092(7) Uani 1 1 d . . . . .
H45B H 0.1446 1.9947 -0.1607 0.110 Uiso 1 1 calc R U . . .
C46' C 0.2514(11) 1.9083(11) -0.1546(8) 0.069(5) Uani 1 1 d . . . . .
H46B H 0.2303 1.8739 -0.1477 0.083 Uiso 1 1 calc R U . . .
C47' C 0.1679(16) 2.1173(13) -0.1779(9) 0.093(7) Uani 1 1 d . U . . .
H47D H 0.1990 2.1454 -0.1842 0.139 Uiso 1 1 calc R U . . .
H47E H 0.1327 2.1223 -0.2045 0.139 Uiso 1 1 calc R U . . .
H47F H 0.1353 2.1360 -0.1491 0.139 Uiso 1 1 calc R U . . .
C51' C 0.4849(11) 1.5414(9) -0.2806(5) 0.051(4) Uani 1 1 d . . . . .
C51 C 1.0875(13) 1.3492(8) -0.3391(6) 0.063(5) Uani 1 1 d . . . . .
C51" C 0.6693(10) 1.8422(9) -0.4996(5) 0.045(4) Uani 1 1 d . . . . .
C52" C 0.7182(11) 1.7677(10) -0.4969(7) 0.064(5) Uani 1 1 d . . . . .
H52C H 0.7535 1.7499 -0.4711 0.077 Uiso 1 1 calc R U . . .
C52' C 0.4146(12) 1.5339(13) -0.2866(7) 0.071(5) Uani 1 1 d . . . . .
H52B H 0.3757 1.5465 -0.2618 0.086 Uiso 1 1 calc R U . . .
C52 C 1.1453(13) 1.2930(12) -0.3665(7) 0.078(6) Uani 1 1 d . . . . .
H52A H 1.1996 1.2858 -0.3662 0.093 Uiso 1 1 calc R U . . .
C53" C 0.7173(14) 1.7181(12) -0.5309(9) 0.081(6) Uani 1 1 d . . . . .
H53C H 0.7514 1.6674 -0.5280 0.097 Uiso 1 1 calc R U . . .
C53 C 1.1232(14) 1.2461(12) -0.3948(8) 0.080(6) Uani 1 1 d . . . . .
H53A H 1.1644 1.2065 -0.4112 0.096 Uiso 1 1 calc R U . . .
C53' C 0.4014(16) 1.5073(13) -0.3297(10) 0.089(7) Uani 1 1 d . . . . .
H53B H 0.3524 1.5032 -0.3331 0.107 Uiso 1 1 calc R U . . .
C54" C 0.6651(13) 1.7440(13) -0.5698(8) 0.080(6) Uani 1 1 d . . . . .
C54 C 1.0472(14) 1.2554(13) -0.3993(7) 0.075(6) Uani 1 1 d . . . . .
C54' C 0.454(2) 1.4871(13) -0.3669(10) 0.097(8) Uani 1 1 d . . . . .
C55" C 0.6160(15) 1.8213(13) -0.5732(7) 0.080(6) Uani 1 1 d . . . . .
H55C H 0.5818 1.8401 -0.5994 0.096 Uiso 1 1 calc R U . . .
C56" C 0.6182(12) 1.8702(10) -0.5375(6) 0.065(5) Uani 1 1 d . . . . .
H56C H 0.5851 1.9213 -0.5395 0.078 Uiso 1 1 calc R U . . .
C56' C 0.5412(14) 1.5209(14) -0.3175(7) 0.085(7) Uani 1 1 d . . . . .
H56B H 0.5908 1.5244 -0.3154 0.101 Uiso 1 1 calc R U . . .
C61' C 0.4770(10) 1.5927(9) -0.0884(5) 0.047(4) Uani 1 1 d . . . . .
C61" C 0.6148(11) 2.0972(8) -0.3961(6) 0.050(4) Uani 1 1 d . . . . .
C61 C 1.2636(10) 1.4508(8) -0.2326(5) 0.050(4) Uani 1 1 d . . . . .
C62' C 0.4446(10) 1.5496(9) -0.1118(6) 0.049(4) Uani 1 1 d . . . . .
H62B H 0.4550 1.5383 -0.1445 0.059 Uiso 1 1 calc R U . . .
C62 C 1.3181(10) 1.4641(9) -0.2034(6) 0.049(4) Uani 1 1 d . . . . .
H62A H 1.2986 1.5066 -0.1839 0.058 Uiso 1 1 calc R U . . .
C62" C 0.5944(11) 2.1669(8) -0.3708(7) 0.061(5) Uani 1 1 d . . . . .
H62C H 0.5936 2.1702 -0.3374 0.073 Uiso 1 1 calc R U . . .
C63 C 1.3984(10) 1.4165(11) -0.2027(7) 0.066(5) Uani 1 1 d . . . . .
H63A H 1.4328 1.4272 -0.1826 0.079 Uiso 1 1 calc R U . . .
C63' C 0.3959(13) 1.5239(11) -0.0848(6) 0.066(5) Uani 1 1 d . . . . .
H63B H 0.3705 1.4979 -0.1001 0.079 Uiso 1 1 calc R U . . .
C64' C 0.3850(13) 1.5366(12) -0.0356(6) 0.073(6) Uani 1 1 d . . . . .
H64B H 0.3582 1.5148 -0.0168 0.088 Uiso 1 1 calc R U . . .
C64 C 1.4305(11) 1.3537(12) -0.2304(8) 0.076(6) Uani 1 1 d . . . . .
H64A H 1.4863 1.3224 -0.2295 0.092 Uiso 1 1 calc R U . . .
C65' C 0.4150(13) 1.5822(12) -0.0160(7) 0.072(5) Uani 1 1 d . . . . .
H65B H 0.4019 1.5965 0.0160 0.086 Uiso 1 1 calc R U . . .
C65 C 1.3803(11) 1.3363(11) -0.2599(7) 0.073(6) Uani 1 1 d . . . . .
H65A H 1.4013 1.2922 -0.2778 0.088 Uiso 1 1 calc R U . . .
C66' C 0.4629(10) 1.6079(9) -0.0403(5) 0.050(4) Uani 1 1 d . . . . .
H66B H 0.4860 1.6355 -0.0245 0.060 Uiso 1 1 calc R U . . .
C66 C 1.2966(11) 1.3865(10) -0.2625(6) 0.061(5) Uani 1 1 d . . . . .
H66A H 1.2630 1.3772 -0.2839 0.074 Uiso 1 1 calc R U . . .
C66" C 0.6136(11) 2.0958(10) -0.4451(7) 0.062(5) Uani 1 1 d . . . . .
H66C H 0.6250 2.0508 -0.4609 0.075 Uiso 1 1 calc R U . . .
C101 C 0.9986(8) 1.6357(7) -0.2449(5) 0.034(3) Uani 1 1 d . . . . .
C102 C 0.9768(8) 1.6656(8) -0.2924(5) 0.034(3) Uani 1 1 d . . . . .
C103 C 0.9434(8) 1.6343(7) -0.3245(4) 0.032(3) Uani 1 1 d . . . . .
C104 C 0.9295(8) 1.5715(7) -0.3084(5) 0.036(3) Uani 1 1 d . . . . .
C105 C 0.9461(8) 1.5445(7) -0.2625(5) 0.037(3) Uani 1 1 d . . . . .
C106 C 0.9848(8) 1.5757(7) -0.2291(5) 0.034(3) Uani 1 1 d . . . . .
C107 C 0.9492(8) 1.5770(7) -0.1820(5) 0.032(3) Uani 1 1 d . . . . .
C108 C 0.9312(9) 1.6362(7) -0.1502(5) 0.036(3) Uani 1 1 d . . . . .
C109 C 0.9470(9) 1.6997(8) -0.1664(5) 0.039(3) Uani 1 1 d . . . . .
C110 C 0.9788(8) 1.7000(8) -0.2116(5) 0.037(3) Uani 1 1 d . . . . .
C111 C 0.9484(8) 1.7679(7) -0.2393(4) 0.028(3) Uani 1 1 d . . . . .
C112 C 0.9468(9) 1.7479(9) -0.2904(5) 0.042(3) Uani 1 1 d . . . . .
C113 C 0.8770(8) 1.6805(8) -0.3543(4) 0.036(3) Uani 1 1 d . . . . .
C114 C 0.8211(9) 1.6465(8) -0.3592(5) 0.043(4) Uani 1 1 d . . . . .
C115 C 0.8522(9) 1.5792(7) -0.3301(5) 0.039(3) Uani 1 1 d . . . . .
C116 C 0.7971(10) 1.5588(7) -0.3059(4) 0.038(3) Uani 1 1 d . . . . .
C117 C 0.8178(8) 1.5292(7) -0.2553(5) 0.037(3) Uani 1 1 d . . . . .
C118 C 0.8908(8) 1.5228(7) -0.2359(5) 0.038(3) Uani 1 1 d . . . . .
C119 C 0.8904(8) 1.5434(7) -0.1855(5) 0.034(3) Uani 1 1 d . . . . .
C120 C 0.8191(9) 1.5716(8) -0.1587(5) 0.039(3) Uani 1 1 d . . . . .
C121 C 0.8021(10) 1.6327(8) -0.1262(5) 0.043(3) Uani 1 1 d . . . . .
C122 C 0.8565(9) 1.6663(9) -0.1226(4) 0.040(3) Uani 1 1 d . . . . .
C123 C 0.8261(9) 1.7461(8) -0.1198(4) 0.039(3) Uani 1 1 d . . . . .
C124 C 0.8828(9) 1.7666(8) -0.1468(5) 0.038(3) Uani 1 1 d . . . . .
C125 C 0.8508(9) 1.8325(8) -0.1740(5) 0.037(3) Uani 1 1 d . . . . .
C126 C 0.8861(9) 1.8336(8) -0.2211(5) 0.038(3) Uani 1 1 d . . . . .
C127 C 0.8204(9) 1.8785(7) -0.2530(5) 0.036(3) Uani 1 1 d . . . . .
C128 C 0.8196(8) 1.8595(7) -0.2997(4) 0.029(3) Uani 1 1 d . . . . .
C129 C 0.8842(9) 1.7919(8) -0.3190(5) 0.042(3) Uani 1 1 d . . . . .
C130 C 0.8487(8) 1.7580(7) -0.3527(4) 0.032(3) Uani 1 1 d . . . . .
C131 C 0.7343(8) 1.6930(8) -0.3600(4) 0.035(3) Uani 1 1 d . . . . .
C132 C 0.6812(9) 1.6706(8) -0.3326(5) 0.039(3) Uani 1 1 d . . . . .
C133 C 0.7099(8) 1.6069(7) -0.3053(5) 0.034(3) Uani 1 1 d . U . . .
C134 C 0.6755(10) 1.6081(8) -0.2584(5) 0.041(3) Uani 1 1 d . . . . .
C135 C 0.7417(8) 1.5609(7) -0.2278(5) 0.034(3) Uani 1 1 d . . . . .
C136 C 0.7445(9) 1.5794(7) -0.1799(5) 0.036(3) Uani 1 1 d . . . . .
C137 C 0.6798(8) 1.6464(7) -0.1583(5) 0.033(3) Uani 1 1 d . . . . .
C138 C 0.7143(9) 1.6809(8) -0.1266(5) 0.037(3) Uani 1 1 d . . . . .
C139 C 0.6833(9) 1.7591(8) -0.1240(4) 0.037(3) Uani 1 1 d . . . . .
C140 C 0.7406(9) 1.7934(8) -0.1205(5) 0.038(3) Uani 1 1 d . . . . .
C141 C 0.7114(9) 1.8588(8) -0.1495(5) 0.039(3) Uani 1 1 d . . . . .
C142 C 0.7643(9) 1.8801(7) -0.1749(5) 0.038(3) Uani 1 1 d . . . . .
C143 C 0.7449(9) 1.9071(7) -0.2243(5) 0.038(3) Uani 1 1 d . . . . .
C144 C 0.6701(9) 1.9154(7) -0.2442(5) 0.038(3) Uani 1 1 d . . . . .
C145 C 0.6681(8) 1.8964(8) -0.2937(5) 0.037(3) Uani 1 1 d . . . . .
C146 C 0.7417(8) 1.8681(7) -0.3224(5) 0.035(3) Uani 1 1 d . . . . .
C147 C 0.7608(9) 1.8046(8) -0.3550(4) 0.039(3) Uani 1 1 d . . . . .
C148 C 0.7066(9) 1.7719(8) -0.3566(4) 0.036(3) Uani 1 1 d . . . . .
C149 C 0.6142(9) 1.7403(9) -0.3135(5) 0.045(4) Uani 1 1 d . . . . .
C150 C 0.5835(8) 1.7393(8) -0.2683(5) 0.034(3) Uani 1 1 d . . . . .
C151 C 0.6156(8) 1.6708(7) -0.2392(5) 0.035(3) Uani 1 1 d . . . . .
C152 C 0.6140(8) 1.6928(8) -0.1896(5) 0.037(3) Uani 1 1 d . . . . .
C153 C 0.5839(8) 1.7729(7) -0.1865(5) 0.031(3) Uani 1 1 d . . . . .
C154 C 0.6178(8) 1.8057(8) -0.1555(5) 0.039(3) Uani 1 1 d . . . . .
C155 C 0.6354(9) 1.8669(8) -0.1702(5) 0.039(3) Uani 1 1 d . . . . .
C156 C 0.6160(8) 1.8952(7) -0.2167(5) 0.034(3) Uani 1 1 d . . . . .
C157 C 0.5790(8) 1.8623(8) -0.2513(5) 0.037(3) Uani 1 1 d . . . . .
C158 C 0.6104(7) 1.8649(7) -0.2976(5) 0.034(3) Uani 1 1 d . . . . .
C159 C 0.6296(8) 1.8018(8) -0.3287(5) 0.038(3) Uani 1 1 d . . . . .
C160 C 0.5654(8) 1.8019(8) -0.2353(4) 0.034(3) Uani 1 1 d . . . . .
C46" C 1.0011(14) 1.9134(15) -0.3688(11) 0.109(9) Uani 1 1 d . . . . .
H46C H 0.9937 1.8804 -0.3475 0.131 Uiso 1 1 calc R U . . .
C27' C 0.9861(18) 1.1674(14) -0.0772(11) 0.148(15) Uani 1 1 d . . . . .
H27D H 1.0271 1.1546 -0.1023 0.222 Uiso 1 1 calc R U . . .
H27E H 1.0097 1.1701 -0.0470 0.222 Uiso 1 1 calc R U . . .
H27F H 0.9658 1.1298 -0.0755 0.222 Uiso 1 1 calc R U . . .
C64" C 0.5734(19) 2.2287(12) -0.4484(10) 0.104(9) Uani 1 1 d . . . . .
H64C H 0.5573 2.2731 -0.4655 0.125 Uiso 1 1 calc R U . . .
C65" C 0.5957(16) 2.1595(14) -0.4722(9) 0.102(8) Uani 1 1 d . . . . .
H65C H 0.5984 2.1568 -0.5057 0.122 Uiso 1 1 calc R U . . .
C43' C 0.3097(15) 2.0128(11) -0.1729(9) 0.089(7) Uani 1 1 d . . . . .
H43B H 0.3299 2.0485 -0.1770 0.107 Uiso 1 1 calc R U . . .
C45" C 1.0828(15) 1.9056(15) -0.3782(12) 0.106(9) Uani 1 1 d . . . . .
H45C H 1.1274 1.8694 -0.3627 0.127 Uiso 1 1 calc R U . . .
C44" C 1.094(2) 1.956(2) -0.4126(11) 0.114(11) Uani 1 1 d . . . . .
C56 C 1.0072(14) 1.3571(14) -0.3438(9) 0.095(8) Uani 1 1 d . . . . .
H56A H 0.9657 1.3953 -0.3265 0.114 Uiso 1 1 calc R U . . .
C23" C 0.282(2) 1.9675(19) -0.2973(9) 0.109(10) Uani 1 1 d . . . . .
H23C H 0.2770 1.9252 -0.2862 0.131 Uiso 1 1 calc R U . . .
C63" C 0.5763(15) 2.2278(12) -0.4000(9) 0.087(7) Uani 1 1 d . . . . .
H63C H 0.5649 2.2731 -0.3847 0.105 Uiso 1 1 calc R U . . .
C37" C 0.6207(16) 2.2505(15) -0.0715(8) 0.099(8) Uani 1 1 d . . . . .
H37G H 0.6155 2.2186 -0.0469 0.148 Uiso 1 1 calc R U . . .
H37H H 0.6683 2.2590 -0.0658 0.148 Uiso 1 1 calc R U . . .
H37I H 0.5728 2.2975 -0.0709 0.148 Uiso 1 1 calc R U . . .
C47 C 1.180(2) 1.783(2) -0.5011(10) 0.139(13) Uani 1 1 d . . . . .
H47A H 1.2362 1.7732 -0.5081 0.208 Uiso 1 1 calc R U . . .
H47B H 1.1568 1.7720 -0.5290 0.208 Uiso 1 1 calc R U . . .
H47C H 1.1498 1.8353 -0.4928 0.208 Uiso 1 1 calc R U . . .
C43" C 1.0274(16) 2.0040(17) -0.4335(9) 0.096(8) Uani 1 1 d . . . . .
H43C H 1.0339 2.0345 -0.4572 0.115 Uiso 1 1 calc R U . . .
C45 C 1.248(2) 1.6977(17) -0.4342(9) 0.111(9) Uani 1 1 d . . . . .
H45A H 1.2963 1.7006 -0.4426 0.133 Uiso 1 1 calc R U . . .
C46 C 1.2459(13) 1.6550(15) -0.3957(9) 0.101(9) Uani 1 1 d . . . . .
H46A H 1.2947 1.6226 -0.3818 0.121 Uiso 1 1 calc R U . . .
C35 C 1.1063(17) 1.8216(16) -0.0815(11) 0.120(11) Uani 1 1 d . . . . .
H35A H 1.0586 1.8645 -0.0747 0.144 Uiso 1 1 calc R U . . .
C57" C 0.6571(18) 1.6922(16) -0.6090(10) 0.116(10) Uani 1 1 d . . . . .
H57G H 0.6177 1.7218 -0.6323 0.173 Uiso 1 1 calc R U . . .
H57H H 0.7092 1.6650 -0.6248 0.173 Uiso 1 1 calc R U . . .
H57I H 0.6392 1.6576 -0.5944 0.173 Uiso 1 1 calc R U . . .
C55' C 0.5187(19) 1.494(2) -0.3591(10) 0.129(12) Uani 1 1 d . . . . .
H55B H 0.5570 1.4791 -0.3843 0.154 Uiso 1 1 calc R U . . .
C57 C 1.0194(18) 1.2047(19) -0.4292(11) 0.143(14) Uani 1 1 d . . . . .
H57A H 0.9609 1.2232 -0.4267 0.215 Uiso 1 1 calc R U . . .
H57B H 1.0354 1.2048 -0.4623 0.215 Uiso 1 1 calc R U . . .
H57C H 1.0447 1.1545 -0.4171 0.215 Uiso 1 1 calc R U . . .
C55 C 0.9862(16) 1.3120(17) -0.3722(10) 0.113(10) Uani 1 1 d . . . . .
H55A H 0.9321 1.3189 -0.3735 0.136 Uiso 1 1 calc R U . . .
C37 C 1.180(2) 1.875(2) -0.0303(11) 0.152(15) Uani 1 1 d . . . . .
H37A H 1.1244 1.9080 -0.0216 0.228 Uiso 1 1 calc R U . . .
H37B H 1.2102 1.8537 -0.0018 0.228 Uiso 1 1 calc R U . . .
H37C H 1.2047 1.9031 -0.0470 0.228 Uiso 1 1 calc R U . . .
C47" C 1.1806(18) 1.944(2) -0.4245(13) 0.149(14) Uani 1 1 d . . . . .
H47G H 1.2181 1.9057 -0.4042 0.224 Uiso 1 1 calc R U . . .
H47H H 1.1933 1.9291 -0.4577 0.224 Uiso 1 1 calc R U . . .
H47I H 1.1855 1.9898 -0.4192 0.224 Uiso 1 1 calc R U . . .
C27" C 0.1300(19) 2.038(2) -0.2939(12) 0.152(15) Uani 1 1 d . . . . .
H27G H 0.0919 2.0880 -0.3016 0.228 Uiso 1 1 calc R U . . .
H27H H 0.1192 2.0031 -0.3133 0.228 Uiso 1 1 calc R U . . .
H27I H 0.1239 2.0285 -0.2604 0.228 Uiso 1 1 calc R U . . .
C57' C 0.435(2) 1.457(2) -0.4145(11) 0.151(14) Uani 1 1 d . . . . .
H57D H 0.3818 1.4573 -0.4118 0.227 Uiso 1 1 calc R U . . .
H57E H 0.4352 1.4891 -0.4406 0.227 Uiso 1 1 calc R U . . .
H57F H 0.4756 1.4073 -0.4205 0.227 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C61 2.026(16) . ?
Ir1 N4 2.034(11) . ?
Ir1 N2 2.043(10) . ?
Ir1 N3 2.050(12) . ?
Ir1 N1 2.057(11) . ?
Ir1 C106 2.587(13) . ?
Ir2 N5 2.035(10) . ?
Ir2 N8 2.044(11) . ?
Ir2 N6 2.048(12) . ?
Ir2 N7 2.055(11) . ?
Ir2 C61' 2.083(15) . ?
Ir2 C137 2.609(13) . ?
Ir2 C152 2.627(12) . ?
Ir3 N12 1.986(11) . ?
Ir3 N11 2.005(12) . ?
Ir3 N10 2.026(12) . ?
Ir3 C61" 2.047(14) . ?
Ir3 N9 2.052(11) . ?
Ir3 C146 2.609(12) . ?
N1 C1 1.345(17) . ?
N1 C4 1.394(17) . ?
N2 C6 1.345(16) . ?
N2 C9 1.376(18) . ?
N3 C11 1.348(18) . ?
N3 C14 1.422(19) . ?
N4 C16 1.373(17) . ?
N4 C19 1.396(19) . ?
N5 C1' 1.335(19) . ?
N5 C4' 1.336(18) . ?
N6 C16' 1.387(19) . ?
N6 C19' 1.389(19) . ?
N7 C14' 1.34(2) . ?
N7 C11' 1.367(18) . ?
N8 C9' 1.349(17) . ?
N8 C6' 1.364(17) . ?
N9 C4" 1.354(19) . ?
N9 C1" 1.384(17) . ?
N10 C9" 1.358(19) . ?
N10 C6" 1.41(2) . ?
N11 C11" 1.385(18) . ?
N11 C14" 1.41(2) . ?
N12 C19" 1.380(18) . ?
N12 C16" 1.40(2) . ?
C1 C20 1.40(2) . ?
C1 C2 1.42(2) . ?
C1' C2' 1.376(10) . ?
C1' C20' 1.44(2) . ?
C1" C20" 1.42(2) . ?
C1" C2" 1.44(2) . ?
C2" C3" 1.33(2) . ?
C2 C3 1.32(2) . ?
C2' C3' 1.378(10) . ?
C3' C4' 1.467(18) . ?
C3 C4 1.41(2) . ?
C3" C4" 1.42(2) . ?
C4" C5" 1.38(2) . ?
C4 C5 1.40(2) . ?
C4' C5' 1.42(2) . ?
C5' C6' 1.345(19) . ?
C5' C21' 1.50(2) . ?
C5 C6 1.40(2) . ?
C5 C21 1.53(2) . ?
C5" C6" 1.38(2) . ?
C5" C21" 1.50(2) . ?
C6 C7 1.433(19) . ?
C6" C7" 1.45(2) . ?
C6' C7' 1.49(2) . ?
C7' C8' 1.34(2) . ?
C7" C8" 1.31(2) . ?
C7 C8 1.37(2) . ?
C8 C9 1.461(19) . ?
C8' C9' 1.45(2) . ?
C8" C9" 1.44(2) . ?
C9' C10' 1.44(2) . ?
C9 C10 1.42(2) . ?
C9" C10" 1.38(2) . ?
C10 C11 1.43(2) . ?
C10 C31 1.49(2) . ?
C10" C11" 1.38(2) . ?
C10" C31" 1.48(2) . ?
C10' C11' 1.36(2) . ?
C10' C31' 1.52(2) . ?
C11 C12 1.42(2) . ?
C11" C12" 1.46(2) . ?
C11' C12' 1.47(2) . ?
C12 C13 1.38(2) . ?
C12" C13" 1.35(2) . ?
C12' C13' 1.31(2) . ?
C13 C14 1.46(2) . ?
C13" C14" 1.43(2) . ?
C13' C14' 1.41(2) . ?
C14 C15 1.39(2) . ?
C14" C15" 1.39(2) . ?
C14' C15' 1.38(2) . ?
C15' C16' 1.39(2) . ?
C15' C41' 1.51(2) . ?
C15 C16 1.44(2) . ?
C15 C41 1.52(2) . ?
C15" C16" 1.41(2) . ?
C15" C41" 1.46(2) . ?
C16' C17' 1.44(2) . ?
C16" C17" 1.43(2) . ?
C16 C17 1.44(2) . ?
C17" C18" 1.36(2) . ?
C17 C18 1.36(2) . ?
C17' C18' 1.37(2) . ?
C18 C19 1.39(2) . ?
C18" C19" 1.45(2) . ?
C18' C19' 1.44(2) . ?
C19' C20' 1.38(2) . ?
C19 C20 1.39(2) . ?
C19" C20" 1.38(2) . ?
C20" C51" 1.53(2) . ?
C20 C51 1.46(2) . ?
C20' C51' 1.50(2) . ?
C21 C22 1.36(2) . ?
C21 C26 1.39(2) . ?
C21' C26' 1.33(2) . ?
C21' C22' 1.42(2) . ?
C21" C26" 1.39(3) . ?
C21" C22" 1.41(3) . ?
C22' C23' 1.35(3) . ?
C22 C23 1.41(3) . ?
C22" C23" 1.45(3) . ?
C23 C24 1.38(2) . ?
C23' C24' 1.37(3) . ?
C24 C25 1.37(3) . ?
C24 C27 1.58(2) . ?
C24" C23" 1.29(4) . ?
C24" C25" 1.41(4) . ?
C24" C27" 1.51(3) . ?
C24' C25' 1.44(3) . ?
C24' C27' 1.50(3) . ?
C25 C26 1.32(3) . ?
C25' C26' 1.41(3) . ?
C25" C26" 1.39(3) . ?
C31' C32' 1.37(2) . ?
C31' C36' 1.39(2) . ?
C31" C32" 1.37(2) . ?
C31" C36" 1.39(2) . ?
C31 C36 1.30(2) . ?
C31 C32 1.41(2) . ?
C32 C33 1.35(2) . ?
C32" C33" 1.36(3) . ?
C32' C33' 1.38(3) . ?
C33" C34" 1.33(3) . ?
C33' C34' 1.30(3) . ?
C33 C34 1.34(3) . ?
C34' C35' 1.39(3) . ?
C34' C37' 1.52(3) . ?
C34" C35" 1.38(3) . ?
C34" C37" 1.51(3) . ?
C34 C35 1.40(3) . ?
C34 C37 1.51(3) . ?
C35" C36" 1.41(3) . ?
C35' C36' 1.40(3) . ?
C36 C35 1.41(3) . ?
C41' C42' 1.39(3) . ?
C41' C46' 1.40(2) . ?
C41" C46" 1.35(3) . ?
C41" C42" 1.39(2) . ?
C41 C42 1.35(3) . ?
C41 C46 1.38(2) . ?
C42 C43 1.44(3) . ?
C42' C43' 1.35(3) . ?
C42" C43" 1.38(3) . ?
C43 C44 1.37(3) . ?
C44' C45' 1.36(3) . ?
C44' C43' 1.38(3) . ?
C44' C47' 1.53(3) . ?
C44 C45 1.41(4) . ?
C44 C47 1.45(3) . ?
C45' C46' 1.35(3) . ?
C51' C56' 1.36(3) . ?
C51' C52' 1.36(2) . ?
C51 C52 1.37(3) . ?
C51 C56 1.40(3) . ?
C51" C52" 1.36(2) . ?
C51" C56" 1.36(2) . ?
C52" C53" 1.37(3) . ?
C52' C53' 1.37(3) . ?
C52 C53 1.40(2) . ?
C53" C54" 1.39(3) . ?
C53 C54 1.31(3) . ?
C53' C54' 1.33(4) . ?
C54" C55" 1.40(3) . ?
C54" C57" 1.55(3) . ?
C54 C55 1.40(3) . ?
C54 C57 1.55(3) . ?
C54' C55' 1.26(4) . ?
C54' C57' 1.55(3) . ?
C55" C56" 1.40(2) . ?
C56' C55' 1.41(3) . ?
C61' C66' 1.37(2) . ?
C61' C62' 1.39(2) . ?
C61" C66" 1.36(2) . ?
C61" C62" 1.45(2) . ?
C61 C62 1.40(2) . ?
C61 C66 1.41(2) . ?
C62' C63' 1.40(2) . ?
C62 C63 1.35(2) . ?
C62" C63" 1.37(3) . ?
C63 C64 1.36(3) . ?
C63' C64' 1.38(2) . ?
C64' C65' 1.35(3) . ?
C64 C65 1.38(3) . ?
C65' C66' 1.35(2) . ?
C65 C66 1.41(2) . ?
C66" C65" 1.38(3) . ?
C101 C106 1.384(19) . ?
C101 C102 1.433(18) . ?
C101 C110 1.485(19) . ?
C102 C103 1.374(19) . ?
C102 C112 1.48(2) . ?
C103 C113 1.432(19) . ?
C103 C104 1.438(18) . ?
C104 C105 1.368(19) . ?
C104 C115 1.48(2) . ?
C105 C118 1.438(19) . ?
C105 C106 1.46(2) . ?
C106 C107 1.442(18) . ?
C107 C108 1.388(19) . ?
C107 C119 1.481(19) . ?
C108 C122 1.43(2) . ?
C108 C109 1.473(19) . ?
C109 C110 1.371(19) . ?
C109 C124 1.43(2) . ?
C110 C111 1.441(18) . ?
C111 C126 1.393(19) . ?
C111 C112 1.479(18) . ?
C112 C129 1.36(2) . ?
C113 C130 1.393(18) . ?
C113 C114 1.44(2) . ?
C114 C131 1.44(2) . ?
C114 C115 1.454(19) . ?
C115 C116 1.39(2) . ?
C116 C133 1.45(2) . ?
C116 C117 1.510(19) . ?
C117 C118 1.389(19) . ?
C117 C135 1.447(19) . ?
C118 C119 1.46(2) . ?
C119 C120 1.37(2) . ?
C120 C136 1.43(2) . ?
C120 C121 1.43(2) . ?
C121 C122 1.41(2) . ?
C121 C138 1.46(2) . ?
C122 C123 1.43(2) . ?
C123 C140 1.42(2) . ?
C123 C124 1.451(19) . ?
C124 C125 1.40(2) . ?
C125 C142 1.44(2) . ?
C125 C126 1.450(18) . ?
C126 C127 1.45(2) . ?
C127 C128 1.353(18) . ?
C127 C143 1.456(19) . ?
C128 C129 1.44(2) . ?
C128 C146 1.494(18) . ?
C129 C130 1.460(19) . ?
C130 C147 1.458(19) . ?
C131 C148 1.422(19) . ?
C131 C132 1.43(2) . ?
C132 C133 1.370(19) . ?
C132 C149 1.48(2) . ?
C133 C134 1.429(19) . ?
C134 C151 1.35(2) . ?
C134 C135 1.45(2) . ?
C135 C136 1.388(19) . ?
C136 C137 1.460(18) . ?
C137 C138 1.420(19) . ?
C137 C152 1.452(19) . ?
C138 C139 1.40(2) . ?
C139 C154 1.45(2) . ?
C139 C140 1.47(2) . ?
C140 C141 1.42(2) . ?
C141 C142 1.38(2) . ?
C141 C155 1.44(2) . ?
C142 C143 1.46(2) . ?
C143 C144 1.41(2) . ?
C144 C156 1.417(19) . ?
C144 C145 1.429(19) . ?
C145 C158 1.431(19) . ?
C145 C146 1.430(19) . ?
C146 C147 1.46(2) . ?
C147 C148 1.39(2) . ?
C148 C159 1.464(19) . ?
C149 C150 1.37(2) . ?
C149 C159 1.42(2) . ?
C150 C160 1.458(19) . ?
C150 C151 1.471(19) . ?
C151 C152 1.44(2) . ?
C152 C153 1.441(19) . ?
C153 C154 1.378(19) . ?
C153 C160 1.456(18) . ?
C154 C155 1.43(2) . ?
C155 C156 1.40(2) . ?
C156 C157 1.479(19) . ?
C157 C160 1.390(19) . ?
C157 C158 1.407(19) . ?
C158 C159 1.431(19) . ?
C46" C45" 1.44(3) . ?
C64" C63" 1.35(3) . ?
C64" C65" 1.41(3) . ?
C45" C44" 1.45(4) . ?
C44" C43" 1.31(4) . ?
C44" C47" 1.52(4) . ?
C56 C55 1.37(3) . ?
C45 C46 1.37(3) . ?

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
C61 Ir1 N4 92.2(5) . . ?
C61 Ir1 N2 90.5(5) . . ?
N4 Ir1 N2 177.2(4) . . ?
C61 Ir1 N3 91.5(6) . . ?
N4 Ir1 N3 90.8(5) . . ?
N2 Ir1 N3 89.8(4) . . ?
C61 Ir1 N1 88.3(6) . . ?
N4 Ir1 N1 89.2(5) . . ?
N2 Ir1 N1 90.2(4) . . ?
N3 Ir1 N1 179.9(5) . . ?
C61 Ir1 C106 162.8(6) . . ?
N4 Ir1 C106 90.7(4) . . ?
N2 Ir1 C106 86.5(4) . . ?
N3 Ir1 C106 105.3(4) . . ?
N1 Ir1 C106 74.8(4) . . ?
N5 Ir2 N8 89.3(5) . . ?
N5 Ir2 N6 91.0(5) . . ?
N8 Ir2 N6 179.5(5) . . ?
N5 Ir2 N7 177.9(5) . . ?
N8 Ir2 N7 90.6(5) . . ?
N6 Ir2 N7 89.0(5) . . ?
N5 Ir2 C61' 89.8(5) . . ?
N8 Ir2 C61' 88.5(6) . . ?
N6 Ir2 C61' 91.9(6) . . ?
N7 Ir2 C61' 92.3(5) . . ?
N5 Ir2 C137 85.4(4) . . ?
N8 Ir2 C137 73.1(4) . . ?
N6 Ir2 C137 106.5(4) . . ?
N7 Ir2 C137 92.6(5) . . ?
C61' Ir2 C137 161.0(6) . . ?
N5 Ir2 C152 91.6(4) . . ?
N8 Ir2 C152 104.8(4) . . ?
N6 Ir2 C152 74.8(4) . . ?
N7 Ir2 C152 86.4(5) . . ?
C61' Ir2 C152 166.7(6) . . ?
C137 Ir2 C152 32.2(4) . . ?
N12 Ir3 N11 90.8(5) . . ?
N12 Ir3 N10 177.8(4) . . ?
N11 Ir3 N10 89.1(5) . . ?
N12 Ir3 C61" 88.0(6) . . ?
N11 Ir3 C61" 88.7(5) . . ?
N10 Ir3 C61" 89.8(6) . . ?
N12 Ir3 N9 90.0(5) . . ?
N11 Ir3 N9 177.8(4) . . ?
N10 Ir3 N9 90.2(5) . . ?
C61" Ir3 N9 93.4(5) . . ?
N12 Ir3 C146 76.3(4) . . ?
N11 Ir3 C146 84.6(4) . . ?
N10 Ir3 C146 105.9(4) . . ?
C61" Ir3 C146 162.7(6) . . ?
N9 Ir3 C146 93.6(4) . . ?
C1 N1 C4 106.7(11) . . ?
C1 N1 Ir1 127.5(9) . . ?
C4 N1 Ir1 125.8(9) . . ?
C6 N2 C9 107.5(11) . . ?
C6 N2 Ir1 127.0(9) . . ?
C9 N2 Ir1 125.4(8) . . ?
C11 N3 C14 104.6(11) . . ?
C11 N3 Ir1 128.6(9) . . ?
C14 N3 Ir1 126.6(10) . . ?
C16 N4 C19 105.4(12) . . ?
C16 N4 Ir1 127.4(10) . . ?
C19 N4 Ir1 127.2(9) . . ?
C1' N5 C4' 108.8(11) . . ?
C1' N5 Ir2 125.5(9) . . ?
C4' N5 Ir2 125.6(9) . . ?
C16' N6 C19' 107.4(11) . . ?
C16' N6 Ir2 127.3(9) . . ?
C19' N6 Ir2 124.8(10) . . ?
C14' N7 C11' 109.1(12) . . ?
C14' N7 Ir2 125.8(9) . . ?
C11' N7 Ir2 125.1(10) . . ?
C9' N8 C6' 107.6(11) . . ?
C9' N8 Ir2 126.2(9) . . ?
C6' N8 Ir2 126.1(9) . . ?
C4" N9 C1" 108.1(11) . . ?
C4" N9 Ir3 126.3(9) . . ?
C1" N9 Ir3 125.5(9) . . ?
C9" N10 C6" 106.5(13) . . ?
C9" N10 Ir3 127.4(11) . . ?
C6" N10 Ir3 125.8(10) . . ?
C11" N11 C14" 106.2(12) . . ?
C11" N11 Ir3 126.9(9) . . ?
C14" N11 Ir3 126.9(9) . . ?
C19" N12 C16" 104.7(12) . . ?
C19" N12 Ir3 128.4(10) . . ?
C16" N12 Ir3 126.8(10) . . ?
N1 C1 C20 125.5(13) . . ?
N1 C1 C2 109.5(12) . . ?
C20 C1 C2 124.9(13) . . ?
N5 C1' C2' 110.8(14) . . ?
N5 C1' C20' 128.5(12) . . ?
C2' C1' C20' 120.7(14) . . ?
N9 C1" C20" 126.0(12) . . ?
N9 C1" C2" 108.0(12) . . ?
C20" C1" C2" 125.8(13) . . ?
C3" C2" C1" 106.4(15) . . ?
C3 C2 C1 107.3(12) . . ?
C1' C2' C3' 107.6(14) . . ?
C2' C3' C4' 104.8(13) . . ?
C2 C3 C4 108.8(14) . . ?
C2" C3" C4" 109.8(16) . . ?
N9 C4" C5" 126.4(13) . . ?
N9 C4" C3" 107.6(14) . . ?
C5" C4" C3" 125.7(15) . . ?
N1 C4 C5 124.3(12) . . ?
N1 C4 C3 107.6(12) . . ?
C5 C4 C3 128.0(13) . . ?
N5 C4' C5' 128.2(12) . . ?
N5 C4' C3' 107.9(12) . . ?
C5' C4' C3' 123.9(13) . . ?
C6' C5' C4' 122.5(13) . . ?
C6' C5' C21' 121.3(14) . . ?
C4' C5' C21' 116.2(13) . . ?
C4 C5 C6 127.1(13) . . ?
C4 C5 C21 115.9(12) . . ?
C6 C5 C21 116.8(12) . . ?
C4" C5" C6" 125.8(16) . . ?
C4" C5" C21" 116.5(14) . . ?
C6" C5" C21" 117.6(13) . . ?
N2 C6 C5 125.5(12) . . ?
N2 C6 C7 110.0(12) . . ?
C5 C6 C7 124.4(13) . . ?
C5" C6" N10 125.3(14) . . ?
C5" C6" C7" 126.0(15) . . ?
N10 C6" C7" 108.6(13) . . ?
C5' C6' N8 127.9(13) . . ?
C5' C6' C7' 124.2(13) . . ?
N8 C6' C7' 107.6(12) . . ?
C8' C7' C6' 107.1(14) . . ?
C8" C7" C6" 106.2(14) . . ?
C8 C7 C6 107.8(13) . . ?
C7 C8 C9 105.4(13) . . ?
C7' C8' C9' 106.6(15) . . ?
C7" C8" C9" 110.3(14) . . ?
N8 C9' C10' 125.1(12) . . ?
N8 C9' C8' 110.9(12) . . ?
C10' C9' C8' 124.0(13) . . ?
N2 C9 C10 127.4(12) . . ?
N2 C9 C8 109.2(12) . . ?
C10 C9 C8 123.3(13) . . ?
N10 C9" C10" 126.5(14) . . ?
N10 C9" C8" 107.9(15) . . ?
C10" C9" C8" 125.5(14) . . ?
C9 C10 C11 123.8(12) . . ?
C9 C10 C31 117.6(12) . . ?
C11 C10 C31 118.5(13) . . ?
C11" C10" C9" 123.5(13) . . ?
C11" C10" C31" 118.5(13) . . ?
C9" C10" C31" 117.8(13) . . ?
C11' C10' C9' 125.7(14) . . ?
C11' C10' C31' 117.7(13) . . ?
C9' C10' C31' 116.6(13) . . ?
N3 C11 C12 113.8(13) . . ?
N3 C11 C10 124.7(12) . . ?
C12 C11 C10 121.2(13) . . ?
C10" C11" N11 126.4(13) . . ?
C10" C11" C12" 124.9(14) . . ?
N11 C11" C12" 108.7(13) . . ?
C10' C11' N7 126.9(14) . . ?
C10' C11' C12' 126.3(14) . . ?
N7 C11' C12' 106.8(13) . . ?
C13 C12 C11 106.0(15) . . ?
C13" C12" C11" 107.8(15) . . ?
C13' C12' C11' 105.8(14) . . ?
C12 C13 C14 106.7(14) . . ?
C12" C13" C14" 107.8(16) . . ?
C12' C13' C14' 110.1(16) . . ?
C15 C14 N3 123.3(14) . . ?
C15 C14 C13 128.0(15) . . ?
N3 C14 C13 108.7(12) . . ?
C15" C14" N11 125.7(14) . . ?
C15" C14" C13" 124.9(16) . . ?
N11 C14" C13" 109.4(13) . . ?
N7 C14' C15' 128.1(14) . . ?
N7 C14' C13' 108.2(13) . . ?
C15' C14' C13' 123.6(16) . . ?
C14' C15' C16' 125.4(14) . . ?
C14' C15' C41' 118.1(14) . . ?
C16' C15' C41' 116.2(14) . . ?
C14 C15 C16 127.6(13) . . ?
C14 C15 C41 115.7(14) . . ?
C16 C15 C41 116.5(13) . . ?
C14" C15" C16" 123.5(15) . . ?
C14" C15" C41" 118.8(14) . . ?
C16" C15" C41" 117.6(14) . . ?
N6 C16' C15' 124.0(13) . . ?
N6 C16' C17' 109.7(13) . . ?
C15' C16' C17' 126.3(14) . . ?
N12 C16" C15" 126.2(15) . . ?
N12 C16" C17" 110.6(13) . . ?
C15" C16" C17" 123.1(16) . . ?
N4 C16 C15 124.0(13) . . ?
N4 C16 C17 110.5(14) . . ?
C15 C16 C17 124.6(13) . . ?
C18" C17" C16" 107.0(15) . . ?
C18 C17 C16 105.1(14) . . ?
C18' C17' C16' 106.1(15) . . ?
C17 C18 C19 109.7(14) . . ?
C17" C18" C19" 107.1(13) . . ?
C17' C18' C19' 109.0(15) . . ?
C20' C19' N6 127.6(13) . . ?
C20' C19' C18' 124.4(14) . . ?
N6 C19' C18' 107.7(13) . . ?
C18 C19 N4 109.2(13) . . ?
C18 C19 C20 126.4(15) . . ?
N4 C19 C20 124.4(13) . . ?
C20" C19" N12 126.0(14) . . ?
C20" C19" C18" 123.5(13) . . ?
N12 C19" C18" 110.5(13) . . ?
C19" C20" C1" 123.9(13) . . ?
C19" C20" C51" 121.2(13) . . ?
C1" C20" C51" 114.8(13) . . ?
C19 C20 C1 126.0(14) . . ?
C19 C20 C51 118.5(14) . . ?
C1 C20 C51 115.1(15) . . ?
C19' C20' C1' 122.5(13) . . ?
C19' C20' C51' 119.2(14) . . ?
C1' C20' C51' 118.2(14) . . ?
C22 C21 C26 117.2(15) . . ?
C22 C21 C5 121.7(14) . . ?
C26 C21 C5 121.1(15) . . ?
C26' C21' C22' 118.3(16) . . ?
C26' C21' C5' 122.2(15) . . ?
C22' C21' C5' 118.3(14) . . ?
C26" C21" C22" 115.6(18) . . ?
C26" C21" C5" 124.2(17) . . ?
C22" C21" C5" 120.2(15) . . ?
C23' C22' C21' 121.4(17) . . ?
C21 C22 C23 122.1(16) . . ?
C21" C22" C23" 122(2) . . ?
C24 C23 C22 118.4(19) . . ?
C22' C23' C24' 123(2) . . ?
C25 C24 C23 117.8(18) . . ?
C25 C24 C27 120.0(15) . . ?
C23 C24 C27 121.8(16) . . ?
C23" C24" C25" 118(2) . . ?
C23" C24" C27" 125(3) . . ?
C25" C24" C27" 117(3) . . ?
C23' C24' C25' 114.1(18) . . ?
C23' C24' C27' 121(2) . . ?
C25' C24' C27' 125(2) . . ?
C26 C25 C24 124(2) . . ?
C26' C25' C24' 122.8(18) . . ?
C26" C25" C24" 123(2) . . ?
C21' C26' C25' 119.6(18) . . ?
C25 C26 C21 120.7(19) . . ?
C25" C26" C21" 121(2) . . ?
C32' C31' C36' 115.9(16) . . ?
C32' C31' C10' 121.4(14) . . ?
C36' C31' C10' 122.7(15) . . ?
C32" C31" C36" 115.5(15) . . ?
C32" C31" C10" 121.2(15) . . ?
C36" C31" C10" 123.1(14) . . ?
C36 C31 C32 117.5(16) . . ?
C36 C31 C10 121.9(15) . . ?
C32 C31 C10 120.6(14) . . ?
C33 C32 C31 119.2(18) . . ?
C33" C32" C31" 121.3(19) . . ?
C31' C32' C33' 123.7(19) . . ?
C34" C33" C32" 123.5(19) . . ?
C34' C33' C32' 120(2) . . ?
C34 C33 C32 125(2) . . ?
C33' C34' C35' 120.1(19) . . ?
C33' C34' C37' 126(2) . . ?
C35' C34' C37' 113(2) . . ?
C33" C34" C35" 118.9(19) . . ?
C33" C34" C37" 127(2) . . ?
C35" C34" C37" 114(2) . . ?
C33 C34 C35 114.7(17) . . ?
C33 C34 C37 127(2) . . ?
C35 C34 C37 118(3) . . ?
C34" C35" C36" 118(2) . . ?
C34' C35' C36' 120(2) . . ?
C31' C36' C35' 120.3(19) . . ?
C31" C36" C35" 122.7(18) . . ?
C31 C36 C35 123(2) . . ?
C42' C41' C46' 116.4(15) . . ?
C42' C41' C15' 121.8(15) . . ?
C46' C41' C15' 121.7(16) . . ?
C46" C41" C42" 117(2) . . ?
C46" C41" C15" 124.3(17) . . ?
C42" C41" C15" 118.8(18) . . ?
C42 C41 C46 118.0(17) . . ?
C42 C41 C15 120.7(16) . . ?
C46 C41 C15 120.9(17) . . ?
C41 C42 C43 122.8(19) . . ?
C43' C42' C41' 122.6(19) . . ?
C41" C42" C43" 121(2) . . ?
C44 C43 C42 117.7(19) . . ?
C45' C44' C43' 116.8(19) . . ?
C45' C44' C47' 124(2) . . ?
C43' C44' C47' 120(2) . . ?
C43 C44 C45 119(2) . . ?
C43 C44 C47 121(2) . . ?
C45 C44 C47 119(2) . . ?
C46' C45' C44' 124(2) . . ?
C45' C46' C41' 119.2(18) . . ?
C56' C51' C52' 118.7(16) . . ?
C56' C51' C20' 120.4(16) . . ?
C52' C51' C20' 120.9(16) . . ?
C52 C51 C56 115.0(18) . . ?
C52 C51 C20 121.7(19) . . ?
C56 C51 C20 123.2(16) . . ?
C52" C51" C56" 120.2(15) . . ?
C52" C51" C20" 120.3(15) . . ?
C56" C51" C20" 119.2(15) . . ?
C51" C52" C53" 122.2(19) . . ?
C51' C52' C53' 119(2) . . ?
C51 C52 C53 121(2) . . ?
C52" C53" C54" 120(2) . . ?
C54 C53 C52 123(2) . . ?
C54' C53' C52' 125(2) . . ?
C53" C54" C55" 118.2(18) . . ?
C53" C54" C57" 124(2) . . ?
C55" C54" C57" 118(2) . . ?
C53 C54 C55 118.0(19) . . ?
C53 C54 C57 126(2) . . ?
C55 C54 C57 116(2) . . ?
C55' C54' C53' 114(2) . . ?
C55' C54' C57' 125(3) . . ?
C53' C54' C57' 122(3) . . ?
C54" C55" C56" 120.4(18) . . ?
C51" C56" C55" 119.3(17) . . ?
C51' C56' C55' 115(2) . . ?
C66' C61' C62' 120.7(14) . . ?
C66' C61' Ir2 120.6(11) . . ?
C62' C61' Ir2 118.7(10) . . ?
C66" C61" C62" 120.1(14) . . ?
C66" C61" Ir3 121.0(12) . . ?
C62" C61" Ir3 118.8(11) . . ?
C62 C61 C66 117.1(15) . . ?
C62 C61 Ir1 122.5(11) . . ?
C66 C61 Ir1 120.3(13) . . ?
C61' C62' C63' 118.0(15) . . ?
C63 C62 C61 121.4(16) . . ?
C63" C62" C61" 114.8(17) . . ?
C62 C63 C64 122.0(17) . . ?
C64' C63' C62' 120.9(17) . . ?
C65' C64' C63' 117.3(16) . . ?
C63 C64 C65 119.9(16) . . ?
C64' C65' C66' 123.8(18) . . ?
C64 C65 C66 119.1(17) . . ?
C65' C66' C61' 118.8(16) . . ?
C65 C66 C61 120.3(16) . . ?
C61" C66" C65" 122(2) . . ?
C106 C101 C102 121.6(12) . . ?
C106 C101 C110 118.4(11) . . ?
C102 C101 C110 107.2(11) . . ?
C103 C102 C101 121.1(12) . . ?
C103 C102 C112 119.5(12) . . ?
C101 C102 C112 109.4(12) . . ?
C102 C103 C113 120.8(12) . . ?
C102 C103 C104 117.4(12) . . ?
C113 C103 C104 108.9(12) . . ?
C105 C104 C103 122.4(12) . . ?
C105 C104 C115 118.2(12) . . ?
C103 C104 C115 106.8(12) . . ?
C104 C105 C118 121.5(13) . . ?
C104 C105 C106 120.0(12) . . ?
C118 C105 C106 108.9(12) . . ?
C101 C106 C107 120.6(12) . . ?
C101 C106 C105 117.3(12) . . ?
C107 C106 C105 107.2(12) . . ?
C101 C106 Ir1 76.7(8) . . ?
C107 C106 Ir1 116.8(9) . . ?
C105 C106 Ir1 116.2(8) . . ?
C108 C107 C106 121.8(12) . . ?
C108 C107 C119 118.3(12) . . ?
C106 C107 C119 108.9(11) . . ?
C107 C108 C122 121.4(12) . . ?
C107 C108 C109 118.0(12) . . ?
C122 C108 C109 107.2(12) . . ?
C110 C109 C124 120.2(13) . . ?
C110 C109 C108 120.8(13) . . ?
C124 C109 C108 107.4(12) . . ?
C109 C110 C111 120.0(13) . . ?
C109 C110 C101 120.4(12) . . ?
C111 C110 C101 108.7(11) . . ?
C126 C111 C110 120.9(11) . . ?
C126 C111 C112 119.1(12) . . ?
C110 C111 C112 108.1(11) . . ?
C129 C112 C111 120.5(14) . . ?
C129 C112 C102 119.8(13) . . ?
C111 C112 C102 106.6(11) . . ?
C130 C113 C103 119.8(12) . . ?
C130 C113 C114 121.1(12) . . ?
C103 C113 C114 109.1(12) . . ?
C131 C114 C113 119.7(13) . . ?
C131 C114 C115 119.4(12) . . ?
C113 C114 C115 107.2(13) . . ?
C116 C115 C114 119.2(13) . . ?
C116 C115 C104 122.4(13) . . ?
C114 C115 C104 107.9(13) . . ?
C115 C116 C133 121.2(12) . . ?
C115 C116 C117 117.6(13) . . ?
C133 C116 C117 106.2(11) . . ?
C118 C117 C135 121.4(12) . . ?
C118 C117 C116 118.7(12) . . ?
C135 C117 C116 106.2(11) . . ?
C117 C118 C105 121.6(13) . . ?
C117 C118 C119 118.2(12) . . ?
C105 C118 C119 108.6(12) . . ?
C120 C119 C118 120.8(12) . . ?
C120 C119 C107 120.6(12) . . ?
C118 C119 C107 106.3(11) . . ?
C119 C120 C136 119.8(13) . . ?
C119 C120 C121 119.9(13) . . ?
C136 C120 C121 109.1(13) . . ?
C122 C121 C120 120.8(13) . . ?
C122 C121 C138 118.5(13) . . ?
C120 C121 C138 108.4(12) . . ?
C121 C122 C123 120.6(13) . . ?
C121 C122 C108 119.0(13) . . ?
C123 C122 C108 109.3(12) . . ?
C140 C123 C122 121.1(13) . . ?
C140 C123 C124 119.9(13) . . ?
C122 C123 C124 107.5(12) . . ?
C125 C124 C109 120.4(12) . . ?
C125 C124 C123 118.4(13) . . ?
C109 C124 C123 108.5(12) . . ?
C124 C125 C142 121.7(12) . . ?
C124 C125 C126 119.4(12) . . ?
C142 C125 C126 108.7(12) . . ?
C111 C126 C125 118.9(12) . . ?
C111 C126 C127 118.2(12) . . ?
C125 C126 C127 108.4(13) . . ?
C128 C127 C126 122.1(12) . . ?
C128 C127 C143 119.8(12) . . ?
C126 C127 C143 106.9(12) . . ?
C127 C128 C129 120.0(12) . . ?
C127 C128 C146 120.8(12) . . ?
C129 C128 C146 107.3(11) . . ?
C112 C129 C128 120.0(13) . . ?
C112 C129 C130 120.2(13) . . ?
C128 C129 C130 108.6(12) . . ?
C113 C130 C129 119.8(12) . . ?
C113 C130 C147 118.7(12) . . ?
C129 C130 C147 108.9(11) . . ?
C148 C131 C132 110.1(12) . . ?
C148 C131 C114 118.2(12) . . ?
C132 C131 C114 118.6(12) . . ?
C133 C132 C131 122.5(13) . . ?
C133 C132 C149 119.9(13) . . ?
C131 C132 C149 106.2(13) . . ?
C132 C133 C134 119.9(13) . . ?
C132 C133 C116 118.9(12) . . ?
C134 C133 C116 110.3(12) . . ?
C151 C134 C133 122.2(13) . . ?
C151 C134 C135 118.5(13) . . ?
C133 C134 C135 107.3(13) . . ?
C136 C135 C117 118.1(12) . . ?
C136 C135 C134 121.2(12) . . ?
C117 C135 C134 109.9(12) . . ?
C135 C136 C120 121.5(12) . . ?
C135 C136 C137 121.1(13) . . ?
C120 C136 C137 106.2(12) . . ?
C138 C137 C152 119.3(12) . . ?
C138 C137 C136 110.0(12) . . ?
C152 C137 C136 116.7(12) . . ?
C138 C137 Ir2 117.6(9) . . ?
C152 C137 Ir2 74.6(7) . . ?
C136 C137 Ir2 114.9(8) . . ?
C139 C138 C137 120.7(13) . . ?
C139 C138 C121 121.9(12) . . ?
C137 C138 C121 106.3(12) . . ?
C138 C139 C154 120.1(13) . . ?
C138 C139 C140 119.1(13) . . ?
C154 C139 C140 107.4(12) . . ?
C141 C140 C123 119.3(12) . . ?
C141 C140 C139 108.5(12) . . ?
C123 C140 C139 118.8(13) . . ?
C142 C141 C140 121.7(13) . . ?
C142 C141 C155 120.7(13) . . ?
C140 C141 C155 107.5(13) . . ?
C141 C142 C125 118.9(13) . . ?
C141 C142 C143 119.4(13) . . ?
C125 C142 C143 107.1(12) . . ?
C144 C143 C127 121.3(12) . . ?
C144 C143 C142 119.5(12) . . ?
C127 C143 C142 108.7(12) . . ?
C143 C144 C156 119.6(13) . . ?
C143 C144 C145 119.5(12) . . ?
C156 C144 C145 109.5(12) . . ?
C144 C145 C158 107.8(12) . . ?
C144 C145 C146 120.0(12) . . ?
C158 C145 C146 120.6(12) . . ?
C145 C146 C147 120.5(12) . . ?
C145 C146 C128 118.6(12) . . ?
C147 C146 C128 108.0(11) . . ?
C145 C146 Ir3 75.1(7) . . ?
C147 C146 Ir3 116.5(8) . . ?
C128 C146 Ir3 115.1(8) . . ?
C148 C147 C146 118.3(12) . . ?
C148 C147 C130 120.2(13) . . ?
C146 C147 C130 107.3(11) . . ?
C147 C148 C131 121.9(13) . . ?
C147 C148 C159 121.8(12) . . ?
C131 C148 C159 107.5(11) . . ?
C150 C149 C159 120.6(13) . . ?
C150 C149 C132 118.4(13) . . ?
C159 C149 C132 108.3(13) . . ?
C149 C150 C160 120.1(13) . . ?
C149 C150 C151 121.1(12) . . ?
C160 C150 C151 107.0(11) . . ?
C134 C151 C152 123.2(13) . . ?
C134 C151 C150 118.5(12) . . ?
C152 C151 C150 107.6(11) . . ?
C151 C152 C153 109.5(11) . . ?
C151 C152 C137 119.2(12) . . ?
C153 C152 C137 118.8(12) . . ?
C151 C152 Ir2 115.6(9) . . ?
C153 C152 Ir2 116.6(9) . . ?
C137 C152 Ir2 73.2(7) . . ?
C154 C153 C152 121.2(12) . . ?
C154 C153 C160 118.5(12) . . ?
C152 C153 C160 107.3(11) . . ?
C153 C154 C155 121.7(13) . . ?
C153 C154 C139 119.7(13) . . ?
C155 C154 C139 107.0(13) . . ?
C156 C155 C154 119.3(12) . . ?
C156 C155 C141 119.5(13) . . ?
C154 C155 C141 109.6(13) . . ?
C155 C156 C144 121.2(13) . . ?
C155 C156 C157 121.2(12) . . ?
C144 C156 C157 106.0(11) . . ?
C160 C157 C158 122.7(13) . . ?
C160 C157 C156 116.8(12) . . ?
C158 C157 C156 108.3(12) . . ?
C157 C158 C159 117.6(13) . . ?
C157 C158 C145 108.4(12) . . ?
C159 C158 C145 119.0(12) . . ?
C149 C159 C158 120.5(13) . . ?
C149 C159 C148 107.8(12) . . ?
C158 C159 C148 119.6(12) . . ?
C157 C160 C153 122.5(12) . . ?
C157 C160 C150 118.4(11) . . ?
C153 C160 C150 108.5(11) . . ?
C41" C46" C45" 122(2) . . ?
C63" C64" C65" 117(2) . . ?
C66" C65" C64" 119(2) . . ?
C42' C43' C44' 121(2) . . ?
C46" C45" C44" 118(3) . . ?
C43" C44" C45" 117(2) . . ?
C43" C44" C47" 126(3) . . ?
C45" C44" C47" 118(3) . . ?
C55 C56 C51 124(2) . . ?
C24" C23" C22" 121(2) . . ?
C64" C63" C62" 127(2) . . ?
C44" C43" C42" 125(3) . . ?
C46 C45 C44 121(2) . . ?
C45 C46 C41 121(2) . . ?
C34 C35 C36 120(2) . . ?
C54' C55' C56' 129(3) . . ?
C56 C55 C54 119(2) . . ?

_refine_diff_density_max         7.651
_refine_diff_density_min         -4.275
_refine_diff_density_rms         0.241

_shelxl_version_number           2014/6


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.024 0.020 -0.020 2013.8 470.6
2 0.104 0.448 0.028 6.8 -1.0
3 0.218 0.281 0.240 24.2 -3.0
4 0.275 0.038 0.563 16.4 1.6
5 0.276 0.237 0.725 15.7 -1.0
6 0.724 0.764 0.275 15.7 0.3
7 0.725 -0.038 0.437 16.4 2.6
8 0.781 0.720 0.760 24.1 -2.7
9 0.896 0.552 0.972 6.8 -1.0
_platon_squeeze_details          
;
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C60-Ir(ttp)Ph
_database_code_depnum_ccdc_archive 'CCDC 1573104'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H41 Ir N4'
_chemical_formula_weight         1658.71

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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'

_cell_length_a                   16.3792(7)
_cell_length_b                   22.5894(10)
_cell_length_c                   21.6432(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.0580(10)
_cell_angle_gamma                90
_cell_volume                     7987.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    196
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             3320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.728
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50527
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.538
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7240
_reflns_number_gt                6584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+1.7254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7240
_refine_ls_number_parameters     593
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.5000 0.33563(2) 0.7500 0.03040(6) Uani 1 2 d S T P . .
C2 C 0.32624(15) 0.34124(10) 0.79389(12) 0.0326(5) Uani 1 1 d . . . . .
N1 N 0.50238(13) 0.33590(9) 0.84442(10) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.62508(12) 0.33671(8) 0.75540(10) 0.0311(4) Uani 1 1 d . . . . .
C1 C 0.24280(17) 0.34743(12) 0.77046(13) 0.0397(6) Uani 1 1 d . . . . .
H1 H 0.1978 0.3513 0.7941 0.048 Uiso 1 1 calc R U . . .
C3 C 0.35397(16) 0.33986(11) 0.85603(13) 0.0358(6) Uani 1 1 d . . . . .
C4 C 0.43512(16) 0.33550(11) 0.87886(12) 0.0362(6) Uani 1 1 d . . . . .
C5 C 0.46279(18) 0.33171(13) 0.94294(13) 0.0451(7) Uani 1 1 d . . . . .
H5A H 0.4297 0.3300 0.9761 0.054 Uiso 1 1 calc R U . . .
C6 C 0.54450(18) 0.33110(13) 0.94668(13) 0.0451(7) Uani 1 1 d . . . . .
H6A H 0.5784 0.3289 0.9829 0.054 Uiso 1 1 calc R U . . .
C7 C 0.57078(16) 0.33453(11) 0.88478(12) 0.0353(6) Uani 1 1 d . . . . .
C8 C 0.65207(16) 0.33778(11) 0.86903(12) 0.0357(6) Uani 1 1 d . . . . .
C9 C 0.67643(16) 0.33946(10) 0.80870(12) 0.0336(5) Uani 1 1 d . . . . .
C10 C 0.75907(16) 0.34662(12) 0.79173(13) 0.0393(6) Uani 1 1 d . . . . .
H10 H 0.8055 0.3501 0.8189 0.047 Uiso 1 1 calc R U . . .
C11 C 0.29164(17) 0.34509(12) 0.90382(13) 0.0402(6) Uani 1 1 d . . . . .
C12 C 0.2414(2) 0.29816(16) 0.91598(15) 0.0595(9) Uani 1 1 d . . . . .
H12A H 0.2441 0.2634 0.8932 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1867(2) 0.3026(2) 0.96213(18) 0.0761(12) Uani 1 1 d . . . . .
H13A H 0.1529 0.2706 0.9694 0.091 Uiso 1 1 calc R U . . .
C14 C 0.1815(2) 0.3524(2) 0.99684(18) 0.0737(11) Uani 1 1 d . . . . .
C15 C 0.2319(2) 0.39941(19) 0.98525(18) 0.0744(11) Uani 1 1 d . . . . .
H15A H 0.2293 0.4339 1.0084 0.089 Uiso 1 1 calc R U . . .
C16 C 0.2869(2) 0.39555(16) 0.93902(16) 0.0608(9) Uani 1 1 d . . . . .
H16A H 0.3208 0.4275 0.9319 0.073 Uiso 1 1 calc R U . . .
C17 C 0.1225(3) 0.3560(3) 1.0481(3) 0.123(2) Uani 1 1 d . . . . .
H17A H 0.1270 0.3942 1.0676 0.184 Uiso 1 1 calc R U . . .
H17B H 0.0675 0.3504 1.0307 0.184 Uiso 1 1 calc R U . . .
H17C H 0.1357 0.3258 1.0783 0.184 Uiso 1 1 calc R U . . .
C21 C 0.71631(17) 0.34102(12) 0.92176(13) 0.0407(6) Uani 1 1 d . . . . .
C22 C 0.77547(18) 0.29719(14) 0.93052(15) 0.0497(7) Uani 1 1 d . . . . .
H22A H 0.7773 0.2666 0.9019 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8313(2) 0.29864(17) 0.98102(17) 0.0632(9) Uani 1 1 d . . . . .
H23A H 0.8710 0.2692 0.9854 0.076 Uiso 1 1 calc R U . . .
C24 C 0.8302(2) 0.34238(18) 1.02527(17) 0.0652(10) Uani 1 1 d . . . . .
C25 C 0.7726(2) 0.38638(18) 1.01593(15) 0.0656(10) Uani 1 1 d . . . . .
H25A H 0.7711 0.4169 1.0447 0.079 Uiso 1 1 calc R U . . .
C26 C 0.71655(19) 0.38638(15) 0.96452(14) 0.0530(8) Uani 1 1 d . . . . .
H26A H 0.6790 0.4171 0.9589 0.064 Uiso 1 1 calc R U . . .
C27 C 0.8887(3) 0.3414(2) 1.0828(2) 0.1025(17) Uani 1 1 d . . . . .
H27A H 0.9242 0.3077 1.0814 0.154 Uiso 1 1 calc R U . . .
H27B H 0.9209 0.3770 1.0846 0.154 Uiso 1 1 calc R U . . .
H27C H 0.8581 0.3389 1.1190 0.154 Uiso 1 1 calc R U . . .
C31 C 0.5000 0.24522(16) 0.7500 0.0374(8) Uani 1 2 d S T P A .
C32 C 0.4427(2) 0.21354(13) 0.78069(16) 0.0525(8) Uani 1 1 d . . . . .
H32A H 0.4036 0.2337 0.8016 0.063 Uiso 1 1 calc R U . A .
C33 C 0.4429(2) 0.15217(14) 0.7806(2) 0.0677(10) Uani 1 1 d . . . . .
H33A H 0.4040 0.1316 0.8014 0.081 Uiso 1 1 calc R U . . .
C34 C 0.5000 0.1218(2) 0.7500 0.0754(16) Uani 1 2 d S T P . .
H34 H 0.5000 0.0806 0.7500 0.090 Uiso 1 2 calc R U P . .
C42 C 0.4301(2) 0.46772(13) 0.81275(16) 0.0531(8) Uani 1 1 d . . . . .
C43 C 0.3570(2) 0.4954(2) 0.7929(2) 0.0828(12) Uani 1 1 d . . . . .
C44 C 0.3316(3) 0.5482(2) 0.8263(4) 0.102(2) Uani 1 1 d . . . . .
C46 C 0.3322(4) 0.6536(3) 0.8268(5) 0.112(2) Uani 1 1 d . . . . .
C47 C 0.3558(3) 0.7060(2) 0.7932(3) 0.0953(15) Uani 1 1 d . . . . .
C48 C 0.4297(3) 0.73440(15) 0.8124(2) 0.0777(12) Uani 1 1 d . . . . .
C50 C 0.4790(3) 0.49005(16) 0.86263(17) 0.0754(11) Uani 1 1 d . . . . .
C51 C 0.4547(5) 0.5416(2) 0.89388(19) 0.1043(19) Uani 1 1 d D . . . .
C52 C 0.3838(6) 0.5675(2) 0.8758(3) 0.120(3) Uani 1 1 d . . . . .
C53 C 0.3855(7) 0.6350(2) 0.8762(4) 0.121(3) Uani 1 1 d . . . . .
C54 C 0.4561(6) 0.6613(3) 0.8935(2) 0.117(2) Uani 1 1 d D . . . .
C55 C 0.4804(4) 0.7116(2) 0.8623(2) 0.0963(16) Uani 1 1 d . . . . .
C56 C 0.5657(3) 0.48981(18) 0.8562(2) 0.0845(14) Uani 1 1 d . . . . .
C57 C 0.6040(3) 0.54272(19) 0.88479(19) 0.0846(14) Uani 1 1 d . . . . .
C60 C 0.6044(4) 0.6587(2) 0.8843(2) 0.0961(17) Uani 1 1 d . . . . .
C61 C 0.5662(4) 0.7125(2) 0.8549(3) 0.1056(18) Uani 1 1 d . . . . .
C62 C 0.5935(4) 0.73422(17) 0.8013(3) 0.0908(15) Uani 1 1 d . . . . .
C63 C 0.6685(3) 0.56804(18) 0.8551(2) 0.0835(14) Uani 1 1 d . . . . .
C64 C 0.6681(3) 0.6336(2) 0.8550(3) 0.0888(14) Uani 1 1 d . . . . .
C65 C 0.5926(3) 0.46760(14) 0.8027(2) 0.0713(12) Uani 1 1 d . . . . .
C66 C 0.6581(2) 0.49603(19) 0.7728(3) 0.0901(14) Uani 1 1 d . . . . .
C67 C 0.6955(2) 0.5466(2) 0.7990(3) 0.0917(15) Uani 1 1 d D . . . .
C69 C 0.6958(3) 0.6554(2) 0.7994(3) 0.0995(19) Uani 1 1 d D . . . .
C70 C 0.6586(3) 0.7056(2) 0.7724(3) 0.1014(17) Uani 1 1 d . . . . .
C41 C 0.4567(3) 0.44711(19) 0.7525(4) 0.0340(15) Uani 0.599(10) 1 d D . P A 1
C58 C 0.5362(6) 0.5705(3) 0.9092(4) 0.073(3) Uani 0.599(10) 1 d D U P A 1
C59 C 0.5378(7) 0.6340(4) 0.9079(4) 0.081(4) Uani 0.599(10) 1 d D . P A 1
C49 C 0.4563(3) 0.7546(3) 0.7526(5) 0.059(2) Uani 0.599(10) 1 d D . P A 1
C68 C 0.7132(6) 0.6016(4) 0.7656(5) 0.095(5) Uani 0.599(10) 1 d D . P A 1
C45 C 0.3007(4) 0.6014(4) 0.8012(4) 0.081(3) Uani 0.599(10) 1 d D . P A 1
C41' C 0.4972(11) 0.4452(3) 0.7210(5) 0.050(3) Uani 0.401(10) 1 d . . P A 2
C58' C 0.4818(10) 0.6003(7) 0.9111(5) 0.087(4) Uani 0.401(10) 1 d . U P A 2
C59' C 0.5671(10) 0.6012(11) 0.9089(6) 0.095(6) Uani 0.401(10) 1 d . . P A 2
C49' C 0.4976(19) 0.7542(5) 0.7223(6) 0.089(5) Uani 0.401(10) 1 d . . P A 2
C68' C 0.7108(10) 0.5709(11) 0.7412(10) 0.113(8) Uani 0.401(10) 1 d . . P A 2
C45' C 0.7111(13) 0.6304(12) 0.7410(13) 0.146(12) Uani 0.401(10) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.041(2) . ?
Ir1 N1 2.041(2) 2_656 ?
Ir1 C31 2.042(4) . ?
Ir1 N2 2.044(2) . ?
Ir1 N2 2.044(2) 2_656 ?
Ir1 C41' 2.552(7) . ?
Ir1 C41' 2.552(7) 2_656 ?
Ir1 C41 2.618(4) 2_656 ?
Ir1 C41 2.618(4) . ?
C2 N2 1.380(3) 2_656 ?
C2 C3 1.389(4) . ?
C2 C1 1.430(4) . ?
N1 C7 1.371(3) . ?
N1 C4 1.373(3) . ?
N2 C2 1.380(3) 2_656 ?
N2 C9 1.380(3) . ?
C1 C10 1.344(4) 2_656 ?
C3 C4 1.388(4) . ?
C3 C11 1.508(4) . ?
C4 C5 1.431(4) . ?
C5 C6 1.335(4) . ?
C6 C7 1.438(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.392(4) . ?
C8 C21 1.498(4) . ?
C9 C10 1.436(4) . ?
C10 C1 1.344(4) 2_656 ?
C11 C16 1.376(4) . ?
C11 C12 1.379(4) . ?
C12 C13 1.392(5) . ?
C13 C14 1.360(6) . ?
C14 C15 1.379(6) . ?
C14 C17 1.525(5) . ?
C15 C16 1.395(5) . ?
C21 C26 1.381(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.375(4) . ?
C23 C24 1.377(5) . ?
C24 C25 1.375(5) . ?
C24 C27 1.518(5) . ?
C25 C26 1.392(4) . ?
C31 C32 1.386(3) . ?
C31 C32 1.386(3) 2_656 ?
C32 C33 1.386(4) . ?
C33 C34 1.368(4) . ?
C34 C33 1.368(4) 2_656 ?
C42 C43 1.392(5) . ?
C42 C50 1.393(5) . ?
C42 C41 1.479(8) . ?
C42 C41' 1.528(15) 2_656 ?
C43 C66 1.427(6) 2_656 ?
C43 C44 1.469(7) . ?
C44 C52 1.393(9) . ?
C44 C45 1.400(10) . ?
C44 C68' 1.65(3) 2_656 ?
C46 C45 1.387(11) . ?
C46 C53 1.397(10) . ?
C46 C47 1.455(9) . ?
C46 C45' 1.67(3) 2_656 ?
C47 C48 1.407(7) . ?
C47 C70 1.425(7) 2_656 ?
C48 C55 1.413(7) . ?
C48 C49 1.466(12) . ?
C48 C49' 1.52(3) 2_656 ?
C50 C51 1.418(6) . ?
C50 C56 1.436(6) . ?
C51 C52 1.334(9) . ?
C51 C58' 1.440(16) . ?
C51 C58 1.503(8) . ?
C52 C53 1.525(7) . ?
C52 C58' 1.880(18) . ?
C53 C54 1.328(10) . ?
C53 C58' 1.87(2) . ?
C54 C55 1.394(8) . ?
C54 C59 1.486(8) . ?
C54 C58' 1.481(16) . ?
C55 C61 1.426(7) . ?
C56 C65 1.362(6) . ?
C56 C57 1.467(6) . ?
C57 C63 1.397(7) . ?
C57 C58 1.410(11) . ?
C57 C59' 1.56(2) . ?
C60 C59 1.358(12) . ?
C60 C64 1.380(8) . ?
C60 C61 1.490(8) . ?
C60 C59' 1.55(2) . ?
C61 C62 1.363(8) . ?
C62 C70 1.427(7) . ?
C62 C49 1.450(9) 2_656 ?
C62 C49' 1.61(3) 2_656 ?
C63 C67 1.409(7) . ?
C63 C64 1.481(6) . ?
C64 C69 1.405(8) . ?
C65 C66 1.442(6) . ?
C65 C41 1.469(9) 2_656 ?
C65 C41' 1.606(17) 2_656 ?
C66 C67 1.397(6) . ?
C66 C43 1.427(6) 2_656 ?
C67 C68' 1.403(19) . ?
C67 C68 1.476(8) . ?
C69 C70 1.396(7) . ?
C69 C45' 1.42(2) . ?
C69 C68 1.457(8) . ?
C70 C47 1.425(7) 2_656 ?
C41 C41 1.430(8) 2_656 ?
C41 C65 1.469(9) 2_656 ?
C58 C59 1.433(9) . ?
C49 C49 1.445(9) 2_656 ?
C49 C62 1.450(9) 2_656 ?
C68 C45 1.448(9) 2_656 ?
C45 C68 1.448(9) 2_656 ?
C41' C41' 1.25(2) 2_656 ?
C41' C42 1.528(15) 2_656 ?
C41' C65 1.606(17) 2_656 ?
C58' C59' 1.40(2) . ?
C49' C49' 1.20(3) 2_656 ?
C49' C48 1.52(3) 2_656 ?
C49' C62 1.61(3) 2_656 ?
C68' C45' 1.34(3) . ?
C68' C44 1.65(3) 2_656 ?
C45' C46 1.67(3) 2_656 ?

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
N1 Ir1 N1 179.65(12) . 2_656 ?
N1 Ir1 C31 90.17(6) . . ?
N1 Ir1 C31 90.17(6) 2_656 . ?
N1 Ir1 N2 89.70(9) . . ?
N1 Ir1 N2 90.30(9) 2_656 . ?
C31 Ir1 N2 90.69(5) . . ?
N1 Ir1 N2 90.30(9) . 2_656 ?
N1 Ir1 N2 89.69(9) 2_656 2_656 ?
C31 Ir1 N2 90.69(5) . 2_656 ?
N2 Ir1 N2 178.63(11) . 2_656 ?
N1 Ir1 C41' 104.0(2) . . ?
N1 Ir1 C41' 75.7(2) 2_656 . ?
C31 Ir1 C41' 165.8(2) . . ?
N2 Ir1 C41' 90.2(4) . . ?
N2 Ir1 C41' 88.5(4) 2_656 . ?
N1 Ir1 C41' 75.7(2) . 2_656 ?
N1 Ir1 C41' 104.0(2) 2_656 2_656 ?
C31 Ir1 C41' 165.8(2) . 2_656 ?
N2 Ir1 C41' 88.5(4) . 2_656 ?
N2 Ir1 C41' 90.2(4) 2_656 2_656 ?
C41' Ir1 C41' 28.4(4) . 2_656 ?
N1 Ir1 C41 91.8(2) . 2_656 ?
N1 Ir1 C41 87.9(2) 2_656 2_656 ?
C31 Ir1 C41 164.15(9) . 2_656 ?
N2 Ir1 C41 73.60(11) . 2_656 ?
N2 Ir1 C41 105.03(10) 2_656 2_656 ?
N1 Ir1 C41 87.9(2) . . ?
N1 Ir1 C41 91.8(2) 2_656 . ?
C31 Ir1 C41 164.15(9) . . ?
N2 Ir1 C41 105.03(10) . . ?
N2 Ir1 C41 73.60(10) 2_656 . ?
C41 Ir1 C41 31.71(17) 2_656 . ?
N2 C2 C3 125.4(2) 2_656 . ?
N2 C2 C1 108.8(2) 2_656 . ?
C3 C2 C1 125.7(2) . . ?
C7 N1 C4 107.7(2) . . ?
C7 N1 Ir1 126.47(18) . . ?
C4 N1 Ir1 125.75(19) . . ?
C2 N2 C9 106.9(2) 2_656 . ?
C2 N2 Ir1 126.04(17) 2_656 . ?
C9 N2 Ir1 126.69(17) . . ?
C10 C1 C2 107.9(2) 2_656 . ?
C4 C3 C2 125.8(2) . . ?
C4 C3 C11 116.0(2) . . ?
C2 C3 C11 118.1(2) . . ?
N1 C4 C3 126.2(2) . . ?
N1 C4 C5 108.4(2) . . ?
C3 C4 C5 125.4(3) . . ?
C6 C5 C4 107.9(2) . . ?
C5 C6 C7 107.9(3) . . ?
N1 C7 C8 126.3(2) . . ?
N1 C7 C6 108.0(2) . . ?
C8 C7 C6 125.6(3) . . ?
C9 C8 C7 124.8(2) . . ?
C9 C8 C21 118.7(2) . . ?
C7 C8 C21 116.5(2) . . ?
N2 C9 C8 125.8(2) . . ?
N2 C9 C10 108.7(2) . . ?
C8 C9 C10 125.5(3) . . ?
C1 C10 C9 107.6(2) 2_656 . ?
C16 C11 C12 118.3(3) . . ?
C16 C11 C3 120.8(3) . . ?
C12 C11 C3 120.8(3) . . ?
C11 C12 C13 120.3(3) . . ?
C14 C13 C12 121.7(4) . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 C17 121.0(4) . . ?
C15 C14 C17 120.7(4) . . ?
C14 C15 C16 120.5(4) . . ?
C11 C16 C15 120.9(3) . . ?
C26 C21 C22 118.0(3) . . ?
C26 C21 C8 121.0(2) . . ?
C22 C21 C8 121.0(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C24 121.9(3) . . ?
C25 C24 C23 117.3(3) . . ?
C25 C24 C27 121.2(4) . . ?
C23 C24 C27 121.4(4) . . ?
C24 C25 C26 121.6(3) . . ?
C21 C26 C25 120.4(3) . . ?
C32 C31 C32 117.8(4) . 2_656 ?
C32 C31 Ir1 121.08(18) . . ?
C32 C31 Ir1 121.07(18) 2_656 . ?
C33 C32 C31 120.9(3) . . ?
C34 C33 C32 120.3(3) . . ?
C33 C34 C33 119.8(4) . 2_656 ?
C43 C42 C50 120.8(4) . . ?
C43 C42 C41 99.8(4) . . ?
C50 C42 C41 127.5(4) . . ?
C43 C42 C41' 133.2(6) . 2_656 ?
C50 C42 C41' 93.8(6) . 2_656 ?
C42 C43 C66 113.4(4) . 2_656 ?
C42 C43 C44 118.7(5) . . ?
C66 C43 C44 116.5(5) 2_656 . ?
C52 C44 C45 102.4(7) . . ?
C52 C44 C43 116.9(5) . . ?
C45 C44 C43 127.9(7) . . ?
C52 C44 C68' 141.1(8) . 2_656 ?
C43 C44 C68' 86.2(9) . 2_656 ?
C45 C46 C53 104.2(8) . . ?
C45 C46 C47 126.6(9) . . ?
C53 C46 C47 116.9(6) . . ?
C53 C46 C45' 141.6(8) . 2_656 ?
C47 C46 C45' 85.9(11) . 2_656 ?
C48 C47 C70 112.0(5) . 2_656 ?
C48 C47 C46 118.5(6) . . ?
C70 C47 C46 117.5(6) 2_656 . ?
C47 C48 C55 120.4(5) . . ?
C47 C48 C49 100.6(5) . . ?
C55 C48 C49 126.4(5) . . ?
C47 C48 C49' 132.7(8) . 2_656 ?
C55 C48 C49' 92.7(9) . 2_656 ?
C42 C50 C51 120.1(5) . . ?
C42 C50 C56 116.2(4) . . ?
C51 C50 C56 111.3(5) . . ?
C52 C51 C50 119.2(5) . . ?
C52 C51 C58' 85.3(8) . . ?
C50 C51 C58' 142.0(8) . . ?
C52 C51 C58 127.9(6) . . ?
C50 C51 C58 100.8(6) . . ?
C51 C52 C44 124.2(5) . . ?
C51 C52 C53 114.9(8) . . ?
C44 C52 C53 109.2(8) . . ?
C51 C52 C58' 49.8(6) . . ?
C44 C52 C58' 153.7(5) . . ?
C53 C52 C58' 65.7(7) . . ?
C54 C53 C46 124.4(6) . . ?
C54 C53 C52 117.6(8) . . ?
C46 C53 C52 106.5(8) . . ?
C54 C53 C58' 51.9(7) . . ?
C46 C53 C58' 153.9(5) . . ?
C52 C53 C58' 66.3(7) . . ?
C53 C54 C55 120.1(7) . . ?
C53 C54 C59 128.7(7) . . ?
C55 C54 C59 99.0(7) . . ?
C53 C54 C58' 83.3(8) . . ?
C55 C54 C58' 142.8(9) . . ?
C54 C55 C48 119.6(6) . . ?
C54 C55 C61 112.6(6) . . ?
C48 C55 C61 116.0(5) . . ?
C65 C56 C50 117.8(4) . . ?
C65 C56 C57 120.3(4) . . ?
C50 C56 C57 110.6(5) . . ?
C63 C57 C58 129.1(5) . . ?
C63 C57 C56 117.0(5) . . ?
C58 C57 C56 101.3(6) . . ?
C63 C57 C59' 97.5(8) . . ?
C56 C57 C59' 131.9(8) . . ?
C59 C60 C64 131.1(6) . . ?
C59 C60 C61 99.9(7) . . ?
C64 C60 C61 116.5(6) . . ?
C64 C60 C59' 98.2(9) . . ?
C61 C60 C59' 132.0(9) . . ?
C62 C61 C55 119.2(6) . . ?
C62 C61 C60 120.3(6) . . ?
C55 C61 C60 109.1(6) . . ?
C61 C62 C70 120.6(5) . . ?
C61 C62 C49 126.8(6) . 2_656 ?
C70 C62 C49 100.8(5) . 2_656 ?
C61 C62 C49' 91.0(8) . 2_656 ?
C70 C62 C49' 133.9(6) . 2_656 ?
C57 C63 C67 123.4(4) . . ?
C57 C63 C64 114.0(5) . . ?
C67 C63 C64 110.1(5) . . ?
C60 C64 C69 123.4(5) . . ?
C60 C64 C63 114.5(5) . . ?
C69 C64 C63 110.5(5) . . ?
C56 C65 C66 120.9(4) . . ?
C56 C65 C41 127.9(4) . 2_656 ?
C66 C65 C41 99.1(4) . 2_656 ?
C56 C65 C41' 92.5(5) . 2_656 ?
C66 C65 C41' 133.7(5) . 2_656 ?
C67 C66 C43 116.9(5) . 2_656 ?
C67 C66 C65 120.1(5) . . ?
C43 C66 C65 111.2(4) 2_656 . ?
C66 C67 C68' 93.5(13) . . ?
C66 C67 C63 118.4(5) . . ?
C68' C67 C63 136.0(10) . . ?
C66 C67 C68 125.9(7) . . ?
C63 C67 C68 102.5(5) . . ?
C70 C69 C64 119.0(6) . . ?
C70 C69 C45' 92.9(16) . . ?
C64 C69 C45' 135.3(12) . . ?
C70 C69 C68 124.4(7) . . ?
C64 C69 C68 103.0(5) . . ?
C69 C70 C47 117.3(6) . 2_656 ?
C69 C70 C62 120.2(6) . . ?
C47 C70 C62 111.0(5) 2_656 . ?
C41 C41 C65 115.5(8) 2_656 2_656 ?
C41 C41 C42 114.9(8) 2_656 . ?
C65 C41 C42 116.0(4) 2_656 . ?
C41 C41 Ir1 74.15(8) 2_656 . ?
C65 C41 Ir1 114.9(4) 2_656 . ?
C42 C41 Ir1 114.7(4) . . ?
C57 C58 C59 115.0(8) . . ?
C57 C58 C51 115.8(6) . . ?
C59 C58 C51 116.6(8) . . ?
C60 C59 C58 115.8(9) . . ?
C60 C59 C54 119.1(8) . . ?
C58 C59 C54 113.7(8) . . ?
C49 C49 C62 116.2(11) 2_656 2_656 ?
C49 C49 C48 115.2(11) 2_656 . ?
C62 C49 C48 115.2(5) 2_656 . ?
C45 C68 C69 118.7(8) 2_656 . ?
C45 C68 C67 117.6(9) 2_656 . ?
C69 C68 C67 113.9(7) . . ?
C46 C45 C44 117.5(9) . . ?
C46 C45 C68 115.1(8) . 2_656 ?
C44 C45 C68 114.6(8) . 2_656 ?
C41' C41' C42 118.4(19) 2_656 2_656 ?
C41' C41' C65 108.7(17) 2_656 2_656 ?
C42 C41' C65 117.9(6) 2_656 2_656 ?
C41' C41' Ir1 75.8(2) 2_656 . ?
C42 C41' Ir1 116.1(7) 2_656 . ?
C65 C41' Ir1 112.6(7) 2_656 . ?
C59' C58' C51 107.1(16) . . ?
C59' C58' C54 104.1(15) . . ?
C51 C58' C54 135.5(12) . . ?
C59' C58' C53 142.6(14) . . ?
C51 C58' C53 92.6(9) . . ?
C54 C58' C53 44.9(6) . . ?
C59' C58' C52 144.7(13) . . ?
C51 C58' C52 45.0(5) . . ?
C54 C58' C52 92.5(9) . . ?
C53 C58' C52 48.0(5) . . ?
C58' C59' C60 116.3(19) . . ?
C58' C59' C57 114.2(17) . . ?
C60 C59' C57 115.2(10) . . ?
C49' C49' C48 120(3) 2_656 2_656 ?
C49' C49' C62 108(3) 2_656 2_656 ?
C48 C49' C62 120.2(9) 2_656 2_656 ?
C45' C68' C67 113(2) . . ?
C45' C68' C44 108.0(18) . 2_656 ?
C67 C68' C44 125.1(16) . 2_656 ?
C68' C45' C69 113(2) . . ?
C68' C45' C46 108.4(17) . 2_656 ?
C69 C45' C46 124(2) . 2_656 ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/6


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 -0.002 830.6 177.1
2 0.000 0.899 0.250 23.2 -0.4
3 0.000 0.101 0.750 23.2 -0.7
4 0.500 0.000 0.380 830.6 177.1
5 0.500 0.399 0.250 23.2 -0.4
6 0.500 0.601 0.750 23.2 -0.7
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C60-Co(ttp)Ph
_database_code_depnum_ccdc_archive 'CCDC 1573103'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            C60-Co(ttp)Ph
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C121 H49 Co N4'
_chemical_formula_weight         1569.53

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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'

_cell_length_a                   16.367(3)
_cell_length_b                   22.892(4)
_cell_length_c                   21.508(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.794(4)
_cell_angle_gamma                90
_cell_volume                     8041(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    208
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             3224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.272
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44095
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.758
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7279
_reflns_number_gt                4717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7279
_refine_ls_number_parameters     601
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1127
_refine_ls_wR_factor_ref         0.3307
_refine_ls_wR_factor_gt          0.3073
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_restrained_S_all      1.261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.5000 0.32873(4) 0.7500 0.0376(3) Uani 1 2 d S T P . .
N1 N 0.5018(2) 0.33240(14) 0.84190(16) 0.0324(8) Uani 1 1 d . . . . .
N2 N 0.6203(2) 0.33647(15) 0.75544(17) 0.0401(9) Uani 1 1 d . . . . .
C1 C 0.2468(3) 0.3509(2) 0.7708(2) 0.0517(12) Uani 1 1 d . . . . .
H1 H 0.2021 0.3562 0.7947 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3296(3) 0.34209(19) 0.7939(2) 0.0397(10) Uani 1 1 d . . . . .
C3 C 0.3543(3) 0.3389(2) 0.8556(2) 0.0451(11) Uani 1 1 d . . . . .
C4 C 0.4354(3) 0.3318(2) 0.8775(2) 0.0416(10) Uani 1 1 d . . . . .
C5 C 0.4627(3) 0.3267(2) 0.9418(2) 0.0538(13) Uani 1 1 d . . . . .
H5A H 0.4295 0.3242 0.9751 0.065 Uiso 1 1 calc R U . . .
C6 C 0.5440(3) 0.3263(2) 0.9453(2) 0.0540(13) Uani 1 1 d . . . . .
H6A H 0.5782 0.3234 0.9815 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5691(3) 0.3311(2) 0.8832(2) 0.0416(10) Uani 1 1 d . . . . .
C8 C 0.6505(3) 0.33615(19) 0.8689(2) 0.0426(11) Uani 1 1 d . . . . .
C9 C 0.6728(3) 0.3407(2) 0.8082(2) 0.0424(11) Uani 1 1 d . . . . .
C10 C 0.7550(3) 0.3503(2) 0.7919(2) 0.0517(12) Uani 1 1 d . . . . .
H10 H 0.8008 0.3551 0.8194 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2929(3) 0.3441(2) 0.9035(2) 0.0519(13) Uani 1 1 d . . . . .
C12 C 0.2416(4) 0.2990(3) 0.9160(3) 0.0796(19) Uani 1 1 d . . . . .
H12A H 0.2441 0.2648 0.8929 0.095 Uiso 1 1 calc R U . . .
C13 C 0.1858(5) 0.3024(4) 0.9618(3) 0.101(3) Uani 1 1 d . . . . .
H13A H 0.1519 0.2708 0.9687 0.122 Uiso 1 1 calc R U . . .
C14 C 0.1806(4) 0.3511(4) 0.9963(3) 0.093(2) Uani 1 1 d . . . . .
C15 C 0.2333(5) 0.3982(4) 0.9855(3) 0.093(2) Uani 1 1 d . . . . .
H15A H 0.2311 0.4321 1.0092 0.112 Uiso 1 1 calc R U . . .
C16 C 0.2883(4) 0.3940(3) 0.9399(3) 0.0772(18) Uani 1 1 d . . . . .
H16A H 0.3230 0.4252 0.9332 0.093 Uiso 1 1 calc R U . . .
C17 C 0.1224(6) 0.3566(6) 1.0480(4) 0.161(5) Uani 1 1 d . . . . .
H17A H 0.1281 0.3945 1.0668 0.242 Uiso 1 1 calc R U . . .
H17B H 0.0671 0.3515 1.0311 0.242 Uiso 1 1 calc R U . . .
H17C H 0.1351 0.3271 1.0790 0.242 Uiso 1 1 calc R U . . .
C21 C 0.7134(3) 0.3403(2) 0.9211(2) 0.0493(12) Uani 1 1 d . . . . .
C22 C 0.7743(3) 0.2981(3) 0.9306(3) 0.0637(15) Uani 1 1 d . . . . .
H22A H 0.7772 0.2679 0.9020 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8296(4) 0.2999(3) 0.9804(3) 0.0776(18) Uani 1 1 d . . . . .
H23A H 0.8698 0.2712 0.9847 0.093 Uiso 1 1 calc R U . . .
C24 C 0.8276(4) 0.3426(4) 1.0243(3) 0.081(2) Uani 1 1 d . . . . .
C25 C 0.7695(4) 0.3866(3) 1.0156(3) 0.082(2) Uani 1 1 d . . . . .
H25A H 0.7680 0.4169 1.0443 0.098 Uiso 1 1 calc R U . . .
C26 C 0.7138(3) 0.3855(3) 0.9643(3) 0.0648(15) Uani 1 1 d . . . . .
H26A H 0.6758 0.4155 0.9586 0.078 Uiso 1 1 calc R U . . .
C27 C 0.8867(5) 0.3428(5) 1.0820(4) 0.120(3) Uani 1 1 d . . . . .
H27A H 0.8759 0.3761 1.1073 0.180 Uiso 1 1 calc R U . . .
H27B H 0.8796 0.3077 1.1055 0.180 Uiso 1 1 calc R U . . .
H27C H 0.9420 0.3446 1.0696 0.180 Uiso 1 1 calc R U . . .
C31 C 0.5000 0.2444(3) 0.7500 0.0455(15) Uani 1 2 d S T P . .
C32 C 0.4398(4) 0.2134(2) 0.7786(3) 0.0624(15) Uani 1 1 d . . . . .
H32A H 0.3991 0.2335 0.7979 0.075 Uiso 1 1 calc R U . . .
C33 C 0.4399(4) 0.1528(3) 0.7784(4) 0.0810(19) Uani 1 1 d . . . . .
H33A H 0.3992 0.1325 0.7977 0.097 Uiso 1 1 calc R U . . .
C34 C 0.5000 0.1222(4) 0.7500 0.078(3) Uani 1 2 d S T P . .
H34 H 0.5000 0.0816 0.7500 0.093 Uiso 1 2 calc R U P . .
C41 C 0.4559(4) 0.4561(6) 0.750(2) 0.085(5) Uani 0.5 1 d D . P . .
C42 C 0.4297(7) 0.4736(3) 0.8106(4) 0.098(3) Uani 1 1 d D . . . .
C43 C 0.3510(10) 0.5128(9) 0.7998(6) 0.239(13) Uani 1 1 d D . . . .
C44 C 0.3554(10) 0.5579(6) 0.8490(9) 0.206(10) Uani 1 1 d D . . . .
C45 C 0.3126(7) 0.6053(9) 0.8159(8) 0.333(17) Uani 1 1 d D . . . .
C46 C 0.3583(11) 0.6498(7) 0.8524(9) 0.215(12) Uani 1 1 d D . . . .
C47 C 0.3497(13) 0.6924(12) 0.8018(8) 0.250(15) Uani 1 1 d D . . . .
C48 C 0.4282(11) 0.7357(4) 0.8096(6) 0.137(4) Uani 1 1 d D . . . .
C49 C 0.4557(3) 0.7550(8) 0.7483(9) 0.095(6) Uani 0.5 1 d D . P . .
C50 C 0.4724(10) 0.5001(5) 0.8652(4) 0.140(4) Uani 1 1 d D . . . .
C51 C 0.4649(10) 0.6046(8) 0.9074(5) 0.172(5) Uani 1 1 d D U . . .
C52 C 0.4312(13) 0.5515(6) 0.8897(4) 0.200(10) Uani 1 1 d D . . . .
C53 C 0.4347(13) 0.6584(7) 0.8902(5) 0.199(10) Uani 1 1 d D . . . .
C55 C 0.4734(11) 0.7102(6) 0.8646(5) 0.155(5) Uani 1 1 d D . . . .
C56 C 0.5586(12) 0.4986(6) 0.8613(7) 0.166(6) Uani 1 1 d . . . . .
C57 C 0.5947(13) 0.5523(5) 0.8890(6) 0.168(7) Uani 1 1 d . . . . .
C58 C 0.5528(9) 0.6055(8) 0.9100(4) 0.145(4) Uani 1 1 d D U . . .
C59 C 0.5974(11) 0.6559(6) 0.8887(5) 0.224(12) Uani 1 1 d D . . . .
C60 C 0.6937(9) 0.6568(10) 0.7922(9) 0.235(12) Uani 1 1 d D . . . .
C61 C 0.5609(15) 0.7083(9) 0.8633(9) 0.199(7) Uani 1 1 d . . . . .
C62 C 0.5919(11) 0.7339(5) 0.8073(8) 0.157(7) Uani 1 1 d . . . . .
C63 C 0.6676(10) 0.5731(7) 0.8521(8) 0.159(5) Uani 1 1 d D . . . .
C64 C 0.6668(8) 0.6378(7) 0.8529(7) 0.158(5) Uani 1 1 d D . . . .
C65 C 0.5868(8) 0.4740(4) 0.8072(5) 0.113(4) Uani 1 1 d . . . . .
C66 C 0.6558(8) 0.5019(6) 0.7687(13) 0.221(10) Uani 1 1 d . . . . .
C67 C 0.6966(8) 0.5570(9) 0.7912(10) 0.231(11) Uani 1 1 d D . . . .
C68 C 0.7089(7) 0.6074(12) 0.7505(9) 0.267(17) Uani 1 1 d D . . . .
C70 C 0.6560(10) 0.7076(6) 0.7614(17) 0.285(18) Uani 1 1 d D . . . .
C81 C 1.0571(8) 0.4696(6) 0.8589(9) 0.107(6) Uani 0.5 1 d D . P . .
C82 C 0.9923(13) 0.5042(9) 0.8715(15) 0.211(15) Uani 0.5 1 d D . P . .
H82A H 0.9980 0.5447 0.8710 0.254 Uiso 0.5 1 calc R U P . .
C83 C 0.9180(15) 0.4798(10) 0.8852(17) 0.216(16) Uani 0.5 1 d D . P . .
H83A H 0.8700 0.5016 0.8838 0.259 Uiso 0.5 1 calc R U P . .
C84 C 0.9194(14) 0.4219(10) 0.9008(9) 0.142(8) Uani 0.5 1 d D . P . .
H84A H 0.8737 0.4067 0.9187 0.170 Uiso 0.5 1 calc R U P . .
C85 C 0.9828(13) 0.3845(11) 0.8923(13) 0.183(12) Uani 0.5 1 d D . P . .
H85A H 0.9815 0.3453 0.9034 0.220 Uiso 0.5 1 calc R U P . .
C86 C 1.0489(15) 0.4097(7) 0.8658(13) 0.163(10) Uani 0.5 1 d D . P . .
H86A H 1.0895 0.3855 0.8520 0.195 Uiso 0.5 1 calc R U P . .
C87 C 1.1324(11) 0.4912(9) 0.8279(14) 0.180(12) Uani 0.5 1 d D . P . .
H87A H 1.1698 0.4594 0.8237 0.269 Uiso 0.5 1 calc R U P . .
H87B H 1.1162 0.5066 0.7874 0.269 Uiso 0.5 1 calc R U P . .
H87C H 1.1587 0.5214 0.8529 0.269 Uiso 0.5 1 calc R U P . .
C41' C 0.503(3) 0.4536(6) 0.7835(2) 0.086(5) Uani 0.5 1 d D . P . .
C49' C 0.4891(11) 0.7533(8) 0.7167(3) 0.21(2) Uani 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Co1 C31 1.930(7) . ?
Co1 N2 1.973(4) 2_656 ?
Co1 N2 1.973(4) . ?
Co1 N1 1.976(3) 2_656 ?
Co1 N1 1.977(3) . ?
N1 C7 1.369(6) . ?
N1 C4 1.369(5) . ?
N2 C9 1.380(6) . ?
N2 C2 1.389(5) 2_656 ?
C1 C10 1.347(7) 2_656 ?
C1 C2 1.427(7) . ?
C2 C3 1.364(7) . ?
C2 N2 1.389(5) 2_656 ?
C3 C4 1.388(7) . ?
C3 C11 1.490(6) . ?
C4 C5 1.430(6) . ?
C5 C6 1.328(7) . ?
C6 C7 1.428(6) . ?
C7 C8 1.392(7) . ?
C8 C9 1.383(6) . ?
C8 C21 1.474(7) . ?
C9 C10 1.430(7) . ?
C10 C1 1.347(7) 2_656 ?
C11 C12 1.368(8) . ?
C11 C16 1.389(8) . ?
C12 C13 1.388(9) . ?
C13 C14 1.344(11) . ?
C14 C15 1.410(11) . ?
C14 C17 1.518(8) . ?
C15 C16 1.378(8) . ?
C21 C26 1.390(7) . ?
C21 C22 1.393(7) . ?
C22 C23 1.356(8) . ?
C23 C24 1.360(10) . ?
C24 C25 1.391(10) . ?
C24 C27 1.523(9) . ?
C25 C26 1.384(8) . ?
C31 C32 1.390(6) . ?
C31 C32 1.390(6) 2_656 ?
C32 C33 1.388(8) . ?
C33 C34 1.382(8) . ?
C34 C33 1.382(8) 2_656 ?
C41 C41' 1.016(15) . ?
C41 C41' 1.028(15) 2_656 ?
C41 C65 1.44(4) 2_656 ?
C41 C42 1.45(4) . ?
C41 C41 1.446(10) 2_656 ?
C42 C41' 1.44(4) . ?
C42 C50 1.459(7) . ?
C42 C43 1.57(2) . ?
C43 C44 1.476(10) . ?
C43 C66 1.49(3) 2_656 ?
C44 C45 1.453(10) . ?
C44 C52 1.479(10) . ?
C45 C68 1.447(10) 2_656 ?
C45 C46 1.461(10) . ?
C46 C53 1.459(7) . ?
C46 C47 1.461(10) . ?
C47 C70 1.40(4) 2_656 ?
C47 C48 1.62(3) . ?
C48 C55 1.474(9) . ?
C48 C49 1.49(2) . ?
C48 C49' 1.56(2) 2_656 ?
C49 C49' 0.90(2) . ?
C49 C49' 1.137(18) 2_656 ?
C49 C49 1.447(10) 2_656 ?
C49 C62 1.467(9) 2_656 ?
C50 C56 1.419(17) . ?
C50 C52 1.473(9) . ?
C51 C53 1.370(19) . ?
C51 C52 1.377(18) . ?
C51 C58 1.436(9) . ?
C53 C55 1.468(9) . ?
C55 C61 1.43(2) . ?
C56 C65 1.398(19) . ?
C56 C57 1.472(17) . ?
C57 C58 1.485(19) . ?
C57 C63 1.55(2) . ?
C58 C59 1.454(9) . ?
C59 C61 1.43(2) . ?
C59 C64 1.474(9) . ?
C60 C70 1.456(10) . ?
C60 C64 1.470(9) . ?
C60 C68 1.474(10) . ?
C61 C62 1.46(2) . ?
C62 C49' 1.460(10) 2_656 ?
C62 C49 1.467(9) 2_656 ?
C62 C70 1.60(3) . ?
C63 C67 1.468(10) . ?
C63 C64 1.482(9) . ?
C65 C41 1.44(4) 2_656 ?
C65 C41' 1.51(4) . ?
C65 C66 1.58(2) . ?
C66 C43 1.49(3) 2_656 ?
C66 C67 1.49(2) . ?
C67 C68 1.472(10) . ?
C68 C45 1.447(10) 2_656 ?
C70 C47 1.40(4) 2_656 ?
C81 C82 1.366(10) . ?
C81 C86 1.386(10) . ?
C81 C87 1.522(10) . ?
C82 C83 1.386(10) . ?
C83 C84 1.369(10) . ?
C84 C85 1.366(10) . ?
C85 C86 1.382(10) . ?
C41' C41 1.028(14) 2_656 ?
C41' C41' 1.440(10) 2_656 ?
C49' C49 1.137(18) 2_656 ?
C49' C49' 1.452(10) 2_656 ?
C49' C62 1.460(10) 2_656 ?
C49' C48 1.56(2) 2_656 ?

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
C31 Co1 N2 95.15(10) . 2_656 ?
C31 Co1 N2 95.15(10) . . ?
N2 Co1 N2 169.7(2) 2_656 . ?
C31 Co1 N1 92.44(9) . 2_656 ?
N2 Co1 N1 89.33(14) 2_656 2_656 ?
N2 Co1 N1 90.24(14) . 2_656 ?
C31 Co1 N1 92.44(9) . . ?
N2 Co1 N1 90.24(14) 2_656 . ?
N2 Co1 N1 89.32(14) . . ?
N1 Co1 N1 175.12(19) 2_656 . ?
C7 N1 C4 105.7(4) . . ?
C7 N1 Co1 127.3(3) . . ?
C4 N1 Co1 126.8(3) . . ?
C9 N2 C2 104.8(4) . 2_656 ?
C9 N2 Co1 128.2(3) . . ?
C2 N2 Co1 126.9(3) 2_656 . ?
C10 C1 C2 107.7(4) 2_656 . ?
C3 C2 N2 125.9(4) . 2_656 ?
C3 C2 C1 124.1(4) . . ?
N2 C2 C1 110.0(4) 2_656 . ?
C2 C3 C4 123.4(4) . . ?
C2 C3 C11 119.9(4) . . ?
C4 C3 C11 116.7(4) . . ?
N1 C4 C3 125.8(4) . . ?
N1 C4 C5 109.5(4) . . ?
C3 C4 C5 124.5(4) . . ?
C6 C5 C4 107.6(4) . . ?
C5 C6 C7 107.2(4) . . ?
N1 C7 C8 126.6(4) . . ?
N1 C7 C6 109.9(4) . . ?
C8 C7 C6 123.4(4) . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 C21 119.9(4) . . ?
C7 C8 C21 118.0(4) . . ?
N2 C9 C8 125.7(4) . . ?
N2 C9 C10 110.7(4) . . ?
C8 C9 C10 123.6(5) . . ?
C1 C10 C9 106.8(4) 2_656 . ?
C12 C11 C16 116.9(5) . . ?
C12 C11 C3 121.8(5) . . ?
C16 C11 C3 121.2(5) . . ?
C11 C12 C13 122.5(7) . . ?
C14 C13 C12 120.5(7) . . ?
C13 C14 C15 118.8(6) . . ?
C13 C14 C17 122.6(9) . . ?
C15 C14 C17 118.6(8) . . ?
C16 C15 C14 119.9(7) . . ?
C15 C16 C11 121.4(6) . . ?
C26 C21 C22 116.4(5) . . ?
C26 C21 C8 121.9(5) . . ?
C22 C21 C8 121.7(5) . . ?
C23 C22 C21 122.0(6) . . ?
C22 C23 C24 121.6(6) . . ?
C23 C24 C25 118.3(6) . . ?
C23 C24 C27 121.7(8) . . ?
C25 C24 C27 120.0(8) . . ?
C26 C25 C24 120.2(6) . . ?
C25 C26 C21 121.4(6) . . ?
C32 C31 C32 118.5(7) . 2_656 ?
C32 C31 Co1 120.7(3) . . ?
C32 C31 Co1 120.7(3) 2_656 . ?
C33 C32 C31 120.6(5) . . ?
C34 C33 C32 120.5(6) . . ?
C33 C34 C33 119.2(8) . 2_656 ?
C41' C41 C41' 89.6(6) . 2_656 ?
C41' C41 C65 157(4) . 2_656 ?
C41' C41 C65 73(4) 2_656 2_656 ?
C41' C41 C42 69(4) . . ?
C41' C41 C42 154(3) 2_656 . ?
C65 C41 C42 122.4(9) 2_656 . ?
C41' C41 C41 45.3(8) . 2_656 ?
C41' C41 C41 44.6(8) 2_656 2_656 ?
C65 C41 C41 115(4) 2_656 2_656 ?
C42 C41 C41 111(4) . 2_656 ?
C41' C42 C41 41.2(5) . . ?
C41' C42 C50 95.1(13) . . ?
C41 C42 C50 132.9(11) . . ?
C41' C42 C43 144.7(9) . . ?
C41 C42 C43 108.3(13) . . ?
C50 C42 C43 103.0(9) . . ?
C44 C43 C66 145.3(17) . 2_656 ?
C44 C43 C42 107.1(11) . . ?
C66 C43 C42 93.2(15) 2_656 . ?
C45 C44 C43 99.9(19) . . ?
C45 C44 C52 136.3(15) . . ?
C43 C44 C52 110.7(12) . . ?
C68 C45 C44 125.9(18) 2_656 . ?
C68 C45 C46 126.1(18) 2_656 . ?
C44 C45 C46 92.5(13) . . ?
C53 C46 C47 111.1(15) . . ?
C53 C46 C45 141.6(16) . . ?
C47 C46 C45 92(2) . . ?
C70 C47 C46 152(2) 2_656 . ?
C70 C47 C48 87.1(19) 2_656 . ?
C46 C47 C48 107.2(15) . . ?
C55 C48 C49 131.5(14) . . ?
C55 C48 C49' 89.5(12) . 2_656 ?
C49 C48 C49' 43.8(6) . 2_656 ?
C55 C48 C47 101.1(11) . . ?
C49 C48 C47 112.0(13) . . ?
C49' C48 C47 145.5(10) 2_656 . ?
C49' C49 C49' 90.1(6) . 2_656 ?
C49' C49 C49 51.8(12) . 2_656 ?
C49' C49 C49 38.5(10) 2_656 2_656 ?
C49' C49 C62 71.7(9) . 2_656 ?
C49' C49 C62 152.1(15) 2_656 2_656 ?
C49 C49 C62 121.1(17) 2_656 2_656 ?
C49' C49 C48 153(2) . . ?
C49' C49 C48 71.3(16) 2_656 . ?
C49 C49 C48 108.5(18) 2_656 . ?
C62 C49 C48 116.6(13) 2_656 . ?
C56 C50 C42 111.6(12) . . ?
C56 C50 C52 121.4(13) . . ?
C42 C50 C52 114.5(10) . . ?
C53 C51 C52 126.0(16) . . ?
C53 C51 C58 109.8(18) . . ?
C52 C51 C58 113.9(17) . . ?
C51 C52 C50 128.3(16) . . ?
C51 C52 C44 112.5(16) . . ?
C50 C52 C44 104.7(11) . . ?
C51 C53 C46 108.0(18) . . ?
C51 C53 C55 132.2(17) . . ?
C46 C53 C55 106.0(13) . . ?
C61 C55 C53 116.0(16) . . ?
C61 C55 C48 116.5(16) . . ?
C53 C55 C48 114.5(12) . . ?
C65 C56 C50 116.3(13) . . ?
C65 C56 C57 121.8(16) . . ?
C50 C56 C57 109.2(17) . . ?
C56 C57 C58 128.9(18) . . ?
C56 C57 C63 110.6(16) . . ?
C58 C57 C63 106.8(10) . . ?
C51 C58 C59 121.5(17) . . ?
C51 C58 C57 117.3(16) . . ?
C59 C58 C57 107.7(12) . . ?
C61 C59 C58 125.4(18) . . ?
C61 C59 C64 110.5(15) . . ?
C58 C59 C64 111.3(11) . . ?
C70 C60 C64 120(2) . . ?
C70 C60 C68 114.7(19) . . ?
C64 C60 C68 112.8(15) . . ?
C59 C61 C55 114.2(19) . . ?
C59 C61 C62 119.5(17) . . ?
C55 C61 C62 113.9(19) . . ?
C49' C62 C49 35.8(8) 2_656 2_656 ?
C49' C62 C61 93.3(15) 2_656 . ?
C49 C62 C61 127.6(17) 2_656 . ?
C49' C62 C70 120.8(14) 2_656 . ?
C49 C62 C70 87.4(14) 2_656 . ?
C61 C62 C70 129.4(15) . . ?
C67 C63 C64 105.4(16) . . ?
C67 C63 C57 133.1(13) . . ?
C64 C63 C57 107.1(13) . . ?
C60 C64 C59 132.0(15) . . ?
C60 C64 C63 106.3(15) . . ?
C59 C64 C63 107.1(13) . . ?
C56 C65 C41 131.5(14) . 2_656 ?
C56 C65 C41' 93.6(14) . . ?
C41 C65 C41' 40.8(6) 2_656 . ?
C56 C65 C66 124.0(13) . . ?
C41 C65 C66 89.3(15) 2_656 . ?
C41' C65 C66 128.1(13) . . ?
C43 C66 C67 100.4(17) 2_656 . ?
C43 C66 C65 125.2(15) 2_656 . ?
C67 C66 C65 119.5(19) . . ?
C63 C67 C68 113.5(16) . . ?
C63 C67 C66 109.7(18) . . ?
C68 C67 C66 123(2) . . ?
C45 C68 C67 122(2) 2_656 . ?
C45 C68 C60 125.9(18) 2_656 . ?
C67 C68 C60 101.7(15) . . ?
C47 C70 C60 104(2) 2_656 . ?
C47 C70 C62 133.3(18) 2_656 . ?
C60 C70 C62 107(3) . . ?
C82 C81 C86 118.0(17) . . ?
C82 C81 C87 124.1(15) . . ?
C86 C81 C87 117.1(15) . . ?
C81 C82 C83 121(2) . . ?
C84 C83 C82 116(2) . . ?
C85 C84 C83 125(2) . . ?
C84 C85 C86 115(2) . . ?
C85 C86 C81 122.8(19) . . ?
C41 C41' C41 90.1(6) . 2_656 ?
C41 C41' C41' 45.5(8) . 2_656 ?
C41 C41' C41' 44.9(8) 2_656 2_656 ?
C41 C41' C42 70(4) . . ?
C41 C41' C42 151(2) 2_656 . ?
C41' C41' C42 114(4) 2_656 . ?
C41 C41' C65 148(3) . . ?
C41 C41' C65 66(4) 2_656 . ?
C41' C41' C65 110(4) 2_656 . ?
C42 C41' C65 121.9(9) . . ?
C49 C49' C49 89.7(6) . 2_656 ?
C49 C49' C49' 51.5(11) . 2_656 ?
C49 C49' C49' 38.3(11) 2_656 2_656 ?
C49 C49' C62 72.5(10) . 2_656 ?
C49 C49' C62 155.2(13) 2_656 2_656 ?
C49' C49' C62 120.5(15) 2_656 2_656 ?
C49 C49' C48 150.7(19) . 2_656 ?
C49 C49' C48 64.9(15) 2_656 2_656 ?
C49' C49' C48 101.2(17) 2_656 2_656 ?
C62 C49' C48 125.7(12) 2_656 2_656 ?

_refine_diff_density_max         3.156
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.126

_shelxl_version_number           2014/6


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.105 0.250 20.6 -1.2
2 0.000 0.895 0.750 20.6 -1.1
3 0.500 0.605 0.250 20.6 -1.2
4 0.500 0.395 0.750 20.6 -1.1
_platon_squeeze_details          
;
;
