# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Ir1
_database_code_depnum_ccdc_archive 'CCDC 2094988'
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H49 B9 Cl9 Ir N4'
_chemical_formula_weight         1182.38

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0398(7)
_cell_length_b                   13.8768(9)
_cell_length_c                   18.2289(12)
_cell_angle_alpha                97.7010(10)
_cell_angle_beta                 91.0150(10)
_cell_angle_gamma                98.2510(10)
_cell_volume                     2488.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9622
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.41

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    3.200
_shelx_estimated_absorpt_T_min   0.062
_shelx_estimated_absorpt_T_max   0.085
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18608
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.128
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8615
_reflns_number_gt                7914
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0816P)²+6.3747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8615
_refine_ls_number_parameters     569
_refine_ls_number_restraints     750
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.122
_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
B1 B 0.7588(7) 1.0856(5) 0.3058(4) 0.0180(15) Uani 1 1 d . . . . .
H1 H 0.723507 1.063716 0.358758 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6697(8) 0.7294(5) 0.5373(4) 0.0280(14) Uani 1 1 d . U . . .
B3 B 0.9710(7) 1.1722(5) 0.2214(5) 0.0239(17) Uani 1 1 d . . . . .
H3 H 1.076076 1.207011 0.218669 0.029 Uiso 1 1 calc R U . . .
B4 B 0.7097(7) 1.1904(5) 0.2743(4) 0.0178(15) Uani 1 1 d . . . . .
H4 H 0.640533 1.234382 0.304848 0.021 Uiso 1 1 calc R U . . .
B5 B 0.8588(8) 1.1571(6) 0.1437(5) 0.0242(17) Uani 1 1 d . . . . .
H5 H 0.859145 1.156182 0.083274 0.029 Uiso 1 1 calc R U . . .
B6 B 0.8787(8) 1.1910(5) 0.3033(5) 0.0245(17) Uani 1 1 d . . . . .
H6 H 0.924543 1.236095 0.354182 0.029 Uiso 1 1 calc R U . . .
B7 B 0.8433(8) 1.2435(5) 0.2243(5) 0.0247(17) Uani 1 1 d . . . . .
H7 H 0.863144 1.323505 0.224136 0.030 Uiso 1 1 calc R U . . .
B8 B 0.7742(7) 0.9961(5) 0.2246(4) 0.0141(14) Uani 1 1 d . . . . .
B9 B 0.9227(7) 1.0492(5) 0.1750(4) 0.0202(15) Uani 1 1 d . . . . .
H9 H 0.964257 0.998609 0.132800 0.024 Uiso 1 1 calc R U . . .
B10 B 0.9184(7) 1.0687(5) 0.2743(4) 0.0186(15) Uani 1 1 d . . . . .
H10 H 0.986936 1.034238 0.306856 0.022 Uiso 1 1 calc R U . . .
C011 C 0.7130(6) 1.1620(4) 0.1792(4) 0.0179(12) Uani 1 1 d . U . . .
H011 H 0.641119 1.159425 0.132443 0.022 Uiso 1 1 calc R U . . .
C012 C 0.2673(7) 0.4400(5) 0.2097(4) 0.0253(14) Uani 1 1 d . U . . .
C013 C 0.9221(7) 0.7514(5) 0.2409(4) 0.0237(12) Uani 1 1 d . U . . .
H013 H 0.898115 0.751003 0.289955 0.028 Uiso 1 1 calc R U . . .
C014 C 0.2875(7) 1.0389(5) 0.2301(4) 0.0231(13) Uani 1 1 d . U . . .
H014 H 0.216499 1.075337 0.231755 0.028 Uiso 1 1 calc R U . . .
C015 C 0.3490(8) 0.3633(5) 0.2274(5) 0.0326(16) Uani 1 1 d . U . . .
H01A H 0.290031 0.303859 0.232421 0.049 Uiso 1 1 calc R U . . .
H01B H 0.400003 0.386327 0.273012 0.049 Uiso 1 1 calc R U . . .
H01C H 0.409329 0.350662 0.188194 0.049 Uiso 1 1 calc R U . . .
C016 C 0.3631(7) 0.5366(5) 0.2059(4) 0.0208(12) Uani 1 1 d . U . . .
C018 C 0.2635(7) 0.9399(5) 0.2317(4) 0.0246(13) Uani 1 1 d . U . . .
H018 H 0.176146 0.907996 0.234703 0.029 Uiso 1 1 calc R U . . .
C019 C 0.8211(8) 0.8385(5) -0.0056(4) 0.0300(13) Uani 1 1 d . U . . .
H019 H 0.899181 0.820547 -0.026723 0.036 Uiso 1 1 calc R U . . .
C01A C 0.6131(8) 0.8982(6) -0.0155(4) 0.0311(15) Uani 1 1 d . U . . .
H01D H 0.547601 0.919278 -0.043658 0.037 Uiso 1 1 calc R U . . .
C01D C 0.7283(8) 0.8724(6) -0.0476(4) 0.0336(15) Uani 1 1 d . U . . .
H01E H 0.742866 0.878029 -0.097209 0.040 Uiso 1 1 calc R U . . .
C01E C 1.0006(7) 0.7514(5) 0.0957(4) 0.0285(13) Uani 1 1 d . U . . .
H01F H 1.027644 0.751899 0.047185 0.034 Uiso 1 1 calc R U . . .
C00F C 0.8411(7) 0.7924(5) 0.1919(4) 0.0202(11) Uani 1 1 d . U . . .
C01F C 1.0738(7) 0.7120(5) 0.1453(4) 0.0310(14) Uani 1 1 d . U . . .
H01G H 1.150189 0.685006 0.130432 0.037 Uiso 1 1 calc R U . . .
C00G C 0.6698(7) 0.7596(5) 0.4605(4) 0.0207(12) Uani 1 1 d . U . . .
C01G C 0.7484(13) 0.4189(8) 0.0939(5) 0.064(3) Uani 1 1 d . . . . .
H01H H 0.780549 0.375130 0.125967 0.077 Uiso 1 1 calc R U . . .
C00H C 0.5920(7) 0.7054(5) 0.4005(4) 0.0211(12) Uani 1 1 d . U . . .
H00H H 0.537768 0.647435 0.407495 0.025 Uiso 1 1 calc R U . . .
C00I C 0.5930(6) 0.7346(4) 0.3319(3) 0.0156(11) Uani 1 1 d . U . . .
C00J C 0.4786(7) 0.6594(5) 0.1400(4) 0.0211(12) Uani 1 1 d . U . . .
H00J H 0.494581 0.683297 0.095215 0.025 Uiso 1 1 calc R U . . .
C00K C 0.4189(6) 1.0847(5) 0.2260(4) 0.0194(12) Uani 1 1 d . U . . .
H00K H 0.435603 1.152080 0.224619 0.023 Uiso 1 1 calc R U . . .
C01K C 0.1666(8) 0.4550(6) 0.2710(5) 0.0414(19) Uani 1 1 d . U . . .
H01I H 0.116366 0.392623 0.277586 0.062 Uiso 1 1 calc R U . . .
H01J H 0.105883 0.497653 0.257377 0.062 Uiso 1 1 calc R U . . .
H01K H 0.214418 0.484038 0.316524 0.062 Uiso 1 1 calc R U . . .
C00L C 0.7477(7) 0.8450(5) 0.4445(4) 0.0211(12) Uani 1 1 d . U . . .
H00L H 0.801700 0.884777 0.481979 0.025 Uiso 1 1 calc R U . . .
C01L C 0.1879(9) 0.4031(6) 0.1368(5) 0.047(2) Uani 1 1 d . U . . .
H01L H 0.249218 0.395705 0.097331 0.070 Uiso 1 1 calc R U . . .
H01M H 0.129973 0.449641 0.126998 0.070 Uiso 1 1 calc R U . . .
H01N H 0.134453 0.340792 0.140175 0.070 Uiso 1 1 calc R U . . .
C00M C 0.5236(6) 1.0324(4) 0.2241(3) 0.0164(11) Uani 1 1 d . U . . .
C01M C 0.6068(12) 0.6216(7) 0.5365(5) 0.055(2) Uani 1 1 d . U . . .
H01O H 0.658753 0.579614 0.506573 0.082 Uiso 1 1 calc R U . . .
H01P H 0.516134 0.612091 0.516304 0.082 Uiso 1 1 calc R U . . .
H01Q H 0.606024 0.605634 0.586171 0.082 Uiso 1 1 calc R U . . .
C00N C 0.7467(7) 0.8715(5) 0.3755(4) 0.0208(12) Uani 1 1 d . U . . .
H00N H 0.802188 0.928349 0.367182 0.025 Uiso 1 1 calc R U . . .
C2N C 0.8293(9) 0.4534(7) 0.3728(5) 0.048(2) Uani 1 1 d . . . . .
H2N H 0.874273 0.408707 0.338763 0.057 Uiso 1 1 calc R U . . .
C00O C 0.6667(6) 1.0737(4) 0.2236(3) 0.0159(11) Uani 1 1 d . U . . .
C1O C 0.7607(11) 0.1565(8) 0.5382(6) 0.062(3) Uani 1 1 d . . . . .
H1O H 0.762728 0.167754 0.486246 0.074 Uiso 1 1 calc R U . . .
C01P C 0.5834(12) 0.7902(8) 0.5855(6) 0.063(2) Uani 1 1 d . U . . .
H01R H 0.578740 0.769168 0.633596 0.094 Uiso 1 1 calc R U . . .
H01S H 0.494415 0.782002 0.563277 0.094 Uiso 1 1 calc R U . . .
H01T H 0.622191 0.858264 0.590389 0.094 Uiso 1 1 calc R U . . .
C00Q C 0.4288(6) 0.5894(5) 0.2700(4) 0.0203(12) Uani 1 1 d . U . . .
H00Q H 0.412716 0.567150 0.315401 0.024 Uiso 1 1 calc R U . . .
C01Q C 0.8117(11) 0.7413(8) 0.5699(6) 0.060(2) Uani 1 1 d . U . . .
H01U H 0.849157 0.809719 0.577239 0.091 Uiso 1 1 calc R U . . .
H01V H 0.865948 0.705491 0.536540 0.091 Uiso 1 1 calc R U . . .
H01W H 0.810206 0.716379 0.616555 0.091 Uiso 1 1 calc R U . . .
C00R C 0.5179(6) 0.6748(4) 0.2669(4) 0.0172(11) Uani 1 1 d . U . . .
C00S C 0.3894(7) 0.5736(5) 0.1405(4) 0.0239(13) Uani 1 1 d . U . . .
H00S H 0.347213 0.540879 0.096462 0.029 Uiso 1 1 calc R U . . .
C00T C 0.3714(6) 0.8881(5) 0.2287(4) 0.0212(12) Uani 1 1 d . U . . .
H00T H 0.354712 0.820607 0.229784 0.025 Uiso 1 1 calc R U . . .
C00U C 1.0334(7) 0.7127(5) 0.2179(4) 0.0285(14) Uani 1 1 d . U . . .
H00U H 1.083637 0.686138 0.251311 0.034 Uiso 1 1 calc R U . . .
C00V C 0.5958(7) 0.8924(5) 0.0586(4) 0.0228(12) Uani 1 1 d . U . . .
H00V H 0.518949 0.911769 0.080297 0.027 Uiso 1 1 calc R U . . .
C00W C 0.7988(7) 0.8306(5) 0.0690(4) 0.0225(12) Uani 1 1 d . U . . .
C00Y C 0.8847(7) 0.7909(5) 0.1186(4) 0.0224(12) Uani 1 1 d . U . . .
Cl1 Cl 0.8967(3) 0.0986(3) 0.5612(3) 0.138(2) Uani 1 1 d . . . . .
Cl02 Cl 0.6110(3) 0.08141(19) 0.5551(2) 0.0764(9) Uani 1 1 d . . . . .
Cl2 Cl 0.8610(4) 0.4268(4) 0.02419(18) 0.1100(15) Uani 1 1 d . . . . .
Cl03 Cl 0.7670(3) 0.26853(19) 0.59775(18) 0.0702(8) Uani 1 1 d . . . . .
Cl3 Cl 0.7522(4) 0.5300(3) 0.1477(3) 0.1276(19) Uani 1 1 d . . . . .
Cl04 Cl 0.6730(3) 0.4640(2) 0.3334(2) 0.0754(9) Uani 1 1 d . . . . .
Cl4 Cl 0.5903(4) 0.3644(3) 0.06170(17) 0.1019(14) Uani 1 1 d . . . . .
Cl05 Cl 0.9295(3) 0.5701(2) 0.38782(18) 0.0786(9) Uani 1 1 d . . . . .
Cl06 Cl 0.8060(4) 0.4059(2) 0.45675(19) 0.0792(9) Uani 1 1 d . . . . .
Ir01 Ir 0.67238(2) 0.85120(2) 0.21150(2) 0.01201(10) Uani 1 1 d . . . . .
N00B N 0.6696(5) 0.8195(4) 0.3186(3) 0.0159(11) Uani 1 1 d . . . . .
N00C N 0.5013(5) 0.9316(4) 0.2242(3) 0.0162(11) Uani 1 1 d . . . . .
N00D N 0.6856(5) 0.8601(3) 0.1004(3) 0.0169(11) Uani 1 1 d . . . . .
N00E N 0.5427(5) 0.7095(4) 0.2017(3) 0.0161(11) Uani 1 1 d . . . . .
H103 H 0.826(7) 1.046(5) 0.139(4) 0.012(16) Uiso 1 1 d . . . . .


_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
B1 C00O 1.724(9) . ?
B1 B10 1.748(11) . ?
B1 B4 1.763(9) . ?
B1 B6 1.762(10) . ?
B1 B8 1.825(10) . ?
B1 H1 1.1000 . ?
C3 C01Q 1.513(12) . ?
C3 C01P 1.508(12) . ?
C3 C00G 1.515(9) . ?
C3 C01M 1.536(11) . ?
B3 B7 1.725(11) . ?
B3 B5 1.765(11) . ?
B3 B6 1.781(12) . ?
B3 B9 1.796(10) . ?
B3 B10 1.856(10) . ?
B3 H3 1.1000 . ?
B4 C011 1.728(10) . ?
B4 C00O 1.746(9) . ?
B4 B7 1.764(11) . ?
B4 B6 1.767(10) . ?
B4 H4 1.1000 . ?
B5 C011 1.617(10) . ?
B5 B7 1.792(12) . ?
B5 B9 1.863(10) . ?
B5 H5 1.1000 . ?
B5 H103 1.52(6) . ?
B6 B7 1.751(11) . ?
B6 B10 1.812(10) . ?
B6 H6 1.1000 . ?
B7 C011 1.719(9) . ?
B7 H7 1.1000 . ?
B8 C00O 1.632(9) . ?
B8 B10 1.795(10) . ?
B8 B9 1.869(10) . ?
B8 Ir01 2.102(7) . ?
B9 B10 1.795(11) . ?
B9 H9 1.1000 . ?
B9 H103 1.15(7) . ?
B10 H10 1.1000 . ?
C011 C00O 1.578(8) . ?
C011 H011 1.1000 . ?
C012 C015 1.497(10) . ?
C012 C01L 1.526(10) . ?
C012 C01K 1.534(11) . ?
C012 C016 1.544(9) . ?
C013 C00U 1.357(10) . ?
C013 C00F 1.424(9) . ?
C013 H013 0.9300 . ?
C014 C018 1.364(10) . ?
C014 C00K 1.388(9) . ?
C014 H014 0.9300 . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C016 C00S 1.376(10) . ?
C016 C00Q 1.393(9) . ?
C018 C00T 1.382(9) . ?
C018 H018 0.9300 . ?
C019 C01D 1.370(11) . ?
C019 C00W 1.398(10) . ?
C019 H019 0.9300 . ?
C01A C01D 1.376(11) . ?
C01A C00V 1.378(10) . ?
C01A H01D 0.9300 . ?
C01D H01E 0.9300 . ?
C01E C01F 1.371(10) . ?
C01E C00Y 1.403(10) . ?
C01E H01F 0.9300 . ?
C00F C00Y 1.413(10) . ?
C00F Ir01 2.000(7) . ?
C01F C00U 1.390(11) . ?
C01F H01G 0.9300 . ?
C00G C00L 1.391(9) . ?
C00G C00H 1.398(9) . ?
C01G Cl3 1.707(11) . ?
C01G Cl4 1.715(12) . ?
C01G Cl2 1.719(12) . ?
C01G H01H 0.9800 . ?
C00H C00I 1.365(9) . ?
C00H H00H 0.9300 . ?
C00I N00B 1.365(8) . ?
C00I C00R 1.478(8) . ?
C00J N00E 1.340(8) . ?
C00J C00S 1.385(9) . ?
C00J H00J 0.9300 . ?
C00K C00M 1.358(9) . ?
C00K H00K 0.9300 . ?
C01K H01I 0.9600 . ?
C01K H01J 0.9600 . ?
C01K H01K 0.9600 . ?
C00L C00N 1.358(9) . ?
C00L H00L 0.9300 . ?
C01L H01L 0.9600 . ?
C01L H01M 0.9600 . ?
C01L H01N 0.9600 . ?
C00M N00C 1.385(8) . ?
C00M C00O 1.470(9) . ?
C01M H01O 0.9600 . ?
C01M H01P 0.9600 . ?
C01M H01Q 0.9600 . ?
C00N N00B 1.344(8) . ?
C00N H00N 0.9300 . ?
C2N Cl04 1.748(9) . ?
C2N Cl06 1.753(11) . ?
C2N Cl05 1.765(9) . ?
C2N H2N 0.9800 . ?
C1O Cl1 1.753(11) . ?
C1O Cl02 1.758(11) . ?
C1O Cl03 1.765(10) . ?
C1O H1O 0.9800 . ?
C01P H01R 0.9600 . ?
C01P H01S 0.9600 . ?
C01P H01T 0.9600 . ?
C00Q C00R 1.387(9) . ?
C00Q H00Q 0.9300 . ?
C01Q H01U 0.9600 . ?
C01Q H01V 0.9600 . ?
C01Q H01W 0.9600 . ?
C00R N00E 1.355(8) . ?
C00S H00S 0.9300 . ?
C00T N00C 1.366(8) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V N00D 1.333(8) . ?
C00V H00V 0.9300 . ?
C00W N00D 1.371(9) . ?
C00W C00Y 1.452(9) . ?
Ir01 N00D 2.051(5) . ?
Ir01 N00B 2.057(5) . ?
Ir01 N00C 2.177(5) . ?
Ir01 N00E 2.181(5) . ?

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
C00O B1 B10 101.5(5) . . ?
C00O B1 B4 60.1(4) . . ?
B10 B1 B4 109.9(5) . . ?
C00O B1 B6 104.1(5) . . ?
B10 B1 B6 62.2(4) . . ?
B4 B1 B6 60.2(4) . . ?
C00O B1 B8 54.7(4) . . ?
B10 B1 B8 60.3(4) . . ?
B4 B1 B8 107.5(5) . . ?
B6 B1 B8 109.4(5) . . ?
C00O B1 H1 127.4 . . ?
B10 B1 H1 121.9 . . ?
B4 B1 H1 120.2 . . ?
B6 B1 H1 121.1 . . ?
B8 B1 H1 122.4 . . ?
C01Q C3 C01P 111.2(8) . . ?
C01Q C3 C00G 110.8(6) . . ?
C01P C3 C00G 108.8(7) . . ?
C01Q C3 C01M 107.8(7) . . ?
C01P C3 C01M 106.3(8) . . ?
C00G C3 C01M 111.8(6) . . ?
B7 B3 B5 61.8(4) . . ?
B7 B3 B6 59.9(5) . . ?
B5 B3 B6 108.8(5) . . ?
B7 B3 B9 113.8(5) . . ?
B5 B3 B9 63.1(4) . . ?
B6 B3 B9 110.1(5) . . ?
B7 B3 B10 107.8(5) . . ?
B5 B3 B10 107.0(5) . . ?
B6 B3 B10 59.7(4) . . ?
B9 B3 B10 58.9(4) . . ?
B7 B3 H3 119.6 . . ?
B5 B3 H3 120.8 . . ?
B6 B3 H3 121.5 . . ?
B9 B3 H3 118.5 . . ?
B10 B3 H3 123.8 . . ?
C011 B4 C00O 54.0(3) . . ?
C011 B4 B1 102.6(5) . . ?
C00O B4 B1 58.8(4) . . ?
C011 B4 B7 59.0(4) . . ?
C00O B4 B7 102.5(5) . . ?
B1 B4 B7 107.7(5) . . ?
C011 B4 B6 103.0(5) . . ?
C00O B4 B6 103.0(5) . . ?
B1 B4 B6 59.9(4) . . ?
B7 B4 B6 59.5(4) . . ?
C011 B4 H4 126.2 . . ?
C00O B4 H4 126.4 . . ?
B1 B4 H4 122.2 . . ?
B7 B4 H4 122.4 . . ?
B6 B4 H4 123.8 . . ?
C011 B5 B3 104.1(6) . . ?
C011 B5 B7 60.3(4) . . ?
B3 B5 B7 58.0(4) . . ?
C011 B5 B9 106.6(5) . . ?
B3 B5 B9 59.3(4) . . ?
B7 B5 B9 107.6(5) . . ?
C011 B5 H5 114.5 . . ?
B3 B5 H5 140.6 . . ?
B7 B5 H5 137.8 . . ?
B9 B5 H5 113.4 . . ?
C011 B5 H103 87(3) . . ?
B3 B5 H103 95(2) . . ?
B7 B5 H103 125(3) . . ?
B9 B5 H103 38(2) . . ?
H5 B5 H103 94.4 . . ?
B7 B6 B1 108.3(5) . . ?
B7 B6 B4 60.2(4) . . ?
B1 B6 B4 59.9(4) . . ?
B7 B6 B3 58.5(5) . . ?
B1 B6 B3 108.1(5) . . ?
B4 B6 B3 106.6(5) . . ?
B7 B6 B10 108.6(6) . . ?
B1 B6 B10 58.6(4) . . ?
B4 B6 B10 106.9(5) . . ?
B3 B6 B10 62.2(4) . . ?
B7 B6 H6 121.7 . . ?
B1 B6 H6 121.9 . . ?
B4 B6 H6 122.6 . . ?
B3 B6 H6 121.8 . . ?
B10 B6 H6 121.5 . . ?
C011 B7 B3 101.5(5) . . ?
C011 B7 B6 104.0(5) . . ?
B3 B7 B6 61.6(5) . . ?
C011 B7 B4 59.5(4) . . ?
B3 B7 B4 109.2(5) . . ?
B6 B7 B4 60.4(4) . . ?
C011 B7 B5 54.8(4) . . ?
B3 B7 B5 60.2(5) . . ?
B6 B7 B5 108.9(5) . . ?
B4 B7 B5 106.8(5) . . ?
C011 B7 H7 127.3 . . ?
B3 B7 H7 122.2 . . ?
B6 B7 H7 121.2 . . ?
B4 B7 H7 120.8 . . ?
B5 B7 H7 122.6 . . ?
C00O B8 B10 103.3(5) . . ?
C00O B8 B1 59.5(4) . . ?
B10 B8 B1 57.8(4) . . ?
C00O B8 B9 105.2(5) . . ?
B10 B8 B9 58.6(4) . . ?
B1 B8 B9 106.0(5) . . ?
C00O B8 Ir01 110.2(4) . . ?
B10 B8 Ir01 139.2(4) . . ?
B1 B8 Ir01 123.0(4) . . ?
B9 B8 Ir01 129.2(4) . . ?
B10 B9 B3 62.2(4) . . ?
B10 B9 B5 105.4(5) . . ?
B3 B9 B5 57.7(4) . . ?
B10 B9 B8 58.6(4) . . ?
B3 B9 B8 105.7(5) . . ?
B5 B9 B8 100.8(5) . . ?
B10 B9 H9 136.7 . . ?
B3 B9 H9 137.0 . . ?
B5 B9 H9 117.2 . . ?
B8 B9 H9 116.7 . . ?
B10 B9 H103 120(3) . . ?
B3 B9 H103 109(3) . . ?
B5 B9 H103 54(3) . . ?
B8 B9 H103 71(3) . . ?
H9 B9 H103 92.0 . . ?
B1 B10 B9 112.7(5) . . ?
B1 B10 B8 62.0(4) . . ?
B9 B10 B8 62.7(4) . . ?
B1 B10 B6 59.3(4) . . ?
B9 B10 B6 108.7(5) . . ?
B8 B10 B6 108.5(5) . . ?
B1 B10 B3 105.4(5) . . ?
B9 B10 B3 58.9(4) . . ?
B8 B10 B3 106.3(5) . . ?
B6 B10 B3 58.1(4) . . ?
B1 B10 H10 120.6 . . ?
B9 B10 H10 119.1 . . ?
B8 B10 H10 120.6 . . ?
B6 B10 H10 122.4 . . ?
B3 B10 H10 125.0 . . ?
C00O C011 B5 112.9(5) . . ?
C00O C011 B7 112.1(5) . . ?
B5 C011 B7 64.9(5) . . ?
C00O C011 B4 63.6(4) . . ?
B5 C011 B4 117.1(5) . . ?
B7 C011 B4 61.6(4) . . ?
C00O C011 H011 109.2 . . ?
B5 C011 H011 106.3 . . ?
B7 C011 H011 137.7 . . ?
B4 C011 H011 135.3 . . ?
C015 C012 C01L 109.0(6) . . ?
C015 C012 C01K 108.5(6) . . ?
C01L C012 C01K 108.2(7) . . ?
C015 C012 C016 108.7(5) . . ?
C01L C012 C016 112.0(6) . . ?
C01K C012 C016 110.4(6) . . ?
C00U C013 C00F 121.6(7) . . ?
C00U C013 H013 119.2 . . ?
C00F C013 H013 119.2 . . ?
C018 C014 C00K 119.4(6) . . ?
C018 C014 H014 120.3 . . ?
C00K C014 H014 120.3 . . ?
C012 C015 H01A 109.5 . . ?
C012 C015 H01B 109.5 . . ?
H01A C015 H01B 109.5 . . ?
C012 C015 H01C 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00S C016 C00Q 117.1(6) . . ?
C00S C016 C012 122.6(6) . . ?
C00Q C016 C012 120.3(6) . . ?
C014 C018 C00T 118.7(6) . . ?
C014 C018 H018 120.6 . . ?
C00T C018 H018 120.6 . . ?
C01D C019 C00W 120.1(7) . . ?
C01D C019 H019 119.9 . . ?
C00W C019 H019 119.9 . . ?
C01D C01A C00V 119.4(7) . . ?
C01D C01A H01D 120.3 . . ?
C00V C01A H01D 120.3 . . ?
C019 C01D C01A 119.2(7) . . ?
C019 C01D H01E 120.4 . . ?
C01A C01D H01E 120.4 . . ?
C01F C01E C00Y 119.6(7) . . ?
C01F C01E H01F 120.2 . . ?
C00Y C01E H01F 120.2 . . ?
C00Y C00F C013 115.8(6) . . ?
C00Y C00F Ir01 114.8(5) . . ?
C013 C00F Ir01 129.3(5) . . ?
C01E C01F C00U 119.7(7) . . ?
C01E C01F H01G 120.1 . . ?
C00U C01F H01G 120.1 . . ?
C00L C00G C00H 114.6(6) . . ?
C00L C00G C3 122.0(6) . . ?
C00H C00G C3 123.4(6) . . ?
Cl3 C01G Cl4 114.1(7) . . ?
Cl3 C01G Cl2 111.1(7) . . ?
Cl4 C01G Cl2 112.5(6) . . ?
Cl3 C01G H01H 106.2 . . ?
Cl4 C01G H01H 106.2 . . ?
Cl2 C01G H01H 106.2 . . ?
C00I C00H C00G 122.3(6) . . ?
C00I C00H H00H 118.8 . . ?
C00G C00H H00H 118.8 . . ?
C00H C00I N00B 121.3(6) . . ?
C00H C00I C00R 122.8(6) . . ?
N00B C00I C00R 115.8(5) . . ?
N00E C00J C00S 122.6(6) . . ?
N00E C00J H00J 118.7 . . ?
C00S C00J H00J 118.7 . . ?
C00M C00K C014 120.9(6) . . ?
C00M C00K H00K 119.6 . . ?
C014 C00K H00K 119.6 . . ?
C012 C01K H01I 109.5 . . ?
C012 C01K H01J 109.5 . . ?
H01I C01K H01J 109.5 . . ?
C012 C01K H01K 109.5 . . ?
H01I C01K H01K 109.5 . . ?
H01J C01K H01K 109.5 . . ?
C00N C00L C00G 121.5(6) . . ?
C00N C00L H00L 119.3 . . ?
C00G C00L H00L 119.3 . . ?
C012 C01L H01L 109.5 . . ?
C012 C01L H01M 109.5 . . ?
H01L C01L H01M 109.5 . . ?
C012 C01L H01N 109.5 . . ?
H01L C01L H01N 109.5 . . ?
H01M C01L H01N 109.5 . . ?
C00K C00M N00C 120.8(6) . . ?
C00K C00M C00O 125.6(6) . . ?
N00C C00M C00O 113.7(5) . . ?
C3 C01M H01O 109.5 . . ?
C3 C01M H01P 109.5 . . ?
H01O C01M H01P 109.5 . . ?
C3 C01M H01Q 109.5 . . ?
H01O C01M H01Q 109.5 . . ?
H01P C01M H01Q 109.5 . . ?
N00B C00N C00L 123.2(6) . . ?
N00B C00N H00N 118.4 . . ?
C00L C00N H00N 118.4 . . ?
Cl04 C2N Cl06 109.6(6) . . ?
Cl04 C2N Cl05 109.4(5) . . ?
Cl06 C2N Cl05 110.2(5) . . ?
Cl04 C2N H2N 109.2 . . ?
Cl06 C2N H2N 109.2 . . ?
Cl05 C2N H2N 109.2 . . ?
C00M C00O C011 120.4(5) . . ?
C00M C00O B8 116.4(5) . . ?
C011 C00O B8 114.2(5) . . ?
C00M C00O B1 116.9(5) . . ?
C011 C00O B1 111.2(5) . . ?
B8 C00O B1 65.8(4) . . ?
C00M C00O B4 114.8(5) . . ?
C011 C00O B4 62.4(4) . . ?
B8 C00O B4 117.9(5) . . ?
B1 C00O B4 61.1(4) . . ?
Cl1 C1O Cl02 108.1(7) . . ?
Cl1 C1O Cl03 108.9(6) . . ?
Cl02 C1O Cl03 107.3(6) . . ?
Cl1 C1O H1O 110.8 . . ?
Cl02 C1O H1O 110.8 . . ?
Cl03 C1O H1O 110.8 . . ?
C3 C01P H01R 109.5 . . ?
C3 C01P H01S 109.5 . . ?
H01R C01P H01S 109.5 . . ?
C3 C01P H01T 109.5 . . ?
H01R C01P H01T 109.5 . . ?
H01S C01P H01T 109.5 . . ?
C00R C00Q C016 120.8(6) . . ?
C00R C00Q H00Q 119.6 . . ?
C016 C00Q H00Q 119.6 . . ?
C3 C01Q H01U 109.5 . . ?
C3 C01Q H01V 109.5 . . ?
H01U C01Q H01V 109.5 . . ?
C3 C01Q H01W 109.5 . . ?
H01U C01Q H01W 109.5 . . ?
H01V C01Q H01W 109.5 . . ?
N00E C00R C00Q 121.0(6) . . ?
N00E C00R C00I 114.7(5) . . ?
C00Q C00R C00I 124.3(6) . . ?
C016 C00S C00J 120.2(6) . . ?
C016 C00S H00S 119.9 . . ?
C00J C00S H00S 119.9 . . ?
N00C C00T C018 122.9(6) . . ?
N00C C00T H00T 118.6 . . ?
C018 C00T H00T 118.6 . . ?
C013 C00U C01F 121.3(7) . . ?
C013 C00U H00U 119.3 . . ?
C01F C00U H00U 119.3 . . ?
N00D C00V C01A 122.1(7) . . ?
N00D C00V H00V 118.9 . . ?
C01A C00V H00V 118.9 . . ?
N00D C00W C019 119.6(6) . . ?
N00D C00W C00Y 114.5(6) . . ?
C019 C00W C00Y 125.8(6) . . ?
C01E C00Y C00F 121.9(6) . . ?
C01E C00Y C00W 123.1(6) . . ?
C00F C00Y C00W 115.0(6) . . ?
C00F Ir01 N00D 80.5(2) . . ?
C00F Ir01 N00B 92.1(2) . . ?
N00D Ir01 N00B 170.32(19) . . ?
C00F Ir01 B8 93.3(3) . . ?
N00D Ir01 B8 84.4(2) . . ?
N00B Ir01 B8 102.3(2) . . ?
C00F Ir01 N00C 171.9(2) . . ?
N00D Ir01 N00C 94.0(2) . . ?
N00B Ir01 N00C 94.0(2) . . ?
B8 Ir01 N00C 80.2(2) . . ?
C00F Ir01 N00E 94.3(2) . . ?
N00D Ir01 N00E 97.30(19) . . ?
N00B Ir01 N00E 76.99(19) . . ?
B8 Ir01 N00E 172.4(2) . . ?
N00C Ir01 N00E 92.27(19) . . ?
C00N N00B C00I 117.0(5) . . ?
C00N N00B Ir01 125.0(4) . . ?
C00I N00B Ir01 117.8(4) . . ?
C00T N00C C00M 117.4(5) . . ?
C00T N00C Ir01 124.0(4) . . ?
C00M N00C Ir01 118.6(4) . . ?
C00V N00D C00W 119.5(6) . . ?
C00V N00D Ir01 125.5(5) . . ?
C00W N00D Ir01 115.0(4) . . ?
C00J N00E C00R 118.4(5) . . ?
C00J N00E Ir01 126.8(4) . . ?
C00R N00E Ir01 114.5(4) . . ?

_refine_diff_density_max         1.376
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.254



####################################################################### 
# 
# 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_Ir4
_database_code_depnum_ccdc_archive 'CCDC 2094991'
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 B9 Ir N4'
_chemical_formula_weight         900.35

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'
B B 0.0013 0.0007 '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                   10.867(6)
_cell_length_b                   15.625(9)
_cell_length_c                   15.643(9)
_cell_angle_alpha                80.335(9)
_cell_angle_beta                 78.097(8)
_cell_angle_gamma                88.512(9)
_cell_volume                     2562(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3165
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.635
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4506
_exptl_absorpt_correction_T_max  0.5053
_exptl_absorpt_process_details   sadabs
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18671
_diffrn_reflns_av_unetI/netI     0.1234
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.322
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8919
_reflns_number_gt                6429
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1092P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8919
_refine_ls_number_parameters     515
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.063
_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 0.61808(3) 0.26918(3) 0.23682(3) 0.03203(17) Uani 1 1 d . . . . .
N1 N 0.6966(7) 0.1690(5) 0.1748(5) 0.0314(19) Uani 1 1 d . . . . .
N2 N 0.4535(9) 0.1976(6) 0.2848(6) 0.043(2) Uani 1 1 d . U . . .
N3 N 0.5516(7) 0.3800(6) 0.2835(6) 0.036(2) Uani 1 1 d . . . . .
N4 N 0.7775(7) 0.3434(5) 0.2057(5) 0.0310(18) Uani 1 1 d . . . . .
B1 B 0.8329(13) -0.1764(10) 0.3648(9) 0.053(4) Uani 1 1 d D . . . .
H1 H 0.768328 -0.216358 0.419447 0.063 Uiso 1 1 calc R U . A 1
B2 B 0.8970(15) -0.2095(11) 0.2636(11) 0.062(4) Uani 1 1 d D . . . .
H2 H 0.870734 -0.258666 0.227596 0.075 Uiso 1 1 calc R U . B 1
H1B H 0.851(19) -0.161(10) 0.193(3) 0.075 Uiso 0.49(2) 1 d D U P C 1
H1B' H 0.803(3) -0.146(4) 0.261(5) 0.075 Uiso 0.51(2) 1 d D U P C 2
B3 B 0.800(3) -0.1225(17) 0.267(2) 0.049(5) Uani 0.49(2) 1 d D . P C 1
H3 H 0.727306 -0.127126 0.228055 0.059 Uiso 0.49(2) 1 calc R U P C 1
B4 B 0.8188(13) -0.0637(9) 0.3366(10) 0.056(4) Uani 0.49(2) 1 d . . P C 1
H4 H 0.740665 -0.030282 0.374045 0.067 Uiso 0.49(2) 1 calc R U P C 1
B3' B 0.912(3) -0.1287(17) 0.194(2) 0.049(5) Uani 0.51(2) 1 d D . P C 2
H3' H 0.849176 -0.140049 0.149338 0.059 Uiso 0.51(2) 1 calc R U P C 2
B4' B 1.0256(14) -0.0559(10) 0.1950(10) 0.065(4) Uani 0.51(2) 1 d . . P C 2
H4' H 1.085271 -0.016725 0.137007 0.077 Uiso 0.51(2) 1 calc R U P C 2
B5 B 0.9690(14) -0.0154(12) 0.2934(13) 0.070(5) Uani 1 1 d . . . . .
H5 H 0.990512 0.050749 0.301550 0.084 Uiso 1 1 calc R U . C 1
B6 B 0.9535(15) -0.1042(11) 0.3857(12) 0.070(5) Uani 1 1 d . . . . .
H6 H 0.966658 -0.097699 0.452240 0.084 Uiso 1 1 calc R U . C 1
B7 B 0.9951(17) -0.1995(11) 0.3283(15) 0.093(7) Uani 1 1 d . . . . .
H7 H 1.036582 -0.257954 0.360550 0.111 Uiso 1 1 calc R U . . .
B8 B 1.0468(13) -0.1700(10) 0.2182(10) 0.055(4) Uani 1 1 d D . . . .
H8 H 1.098350 -0.198797 0.161838 0.066 Uiso 1 1 calc R U . C 1
B9 B 1.0839(14) -0.1002(12) 0.2951(11) 0.066(5) Uani 1 1 d . . . . .
H9 H 1.179016 -0.090696 0.306075 0.079 Uiso 1 1 calc R U . C 1
C1 C 0.8781(10) -0.0381(7) 0.2270(8) 0.044(3) Uani 1 1 d . . . . .
C2 C 1.0256(14) -0.0559(10) 0.1950(10) 0.065(4) Uani 0.49(2) 1 d . . P C 1
H2A H 1.064631 -0.029646 0.125141 0.077 Uiso 0.49(2) 1 calc R U P C 1
C2' C 0.8188(13) -0.0637(9) 0.3366(10) 0.056(4) Uani 0.51(2) 1 d . . P C 2
H2' H 0.721889 -0.042526 0.359116 0.067 Uiso 0.51(2) 1 calc R U P C 2
C3 C 0.7564(10) 0.0997(7) 0.2201(7) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.754354 0.096337 0.280303 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8187(10) 0.0358(7) 0.1747(7) 0.040(3) Uani 1 1 d . . . . .
C5 C 0.8261(10) 0.0433(8) 0.0856(7) 0.044(3) Uani 1 1 d . . . . .
H5A H 0.869347 0.002826 0.053645 0.053 Uiso 1 1 calc R U . . .
C6 C 0.7671(12) 0.1133(8) 0.0443(7) 0.055(3) Uani 1 1 d . . . . .
H6A H 0.770616 0.117768 -0.016234 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7040(8) 0.1762(7) 0.0865(7) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.6353(9) 0.2497(7) 0.0506(8) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.5855(8) 0.3054(7) 0.1113(6) 0.032(2) Uani 1 1 d . . . . .
C10 C 0.5117(9) 0.3758(7) 0.0743(8) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.476530 0.414982 0.110954 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4908(10) 0.3886(8) -0.0063(8) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.439325 0.433531 -0.024383 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5481(11) 0.3326(9) -0.0658(8) 0.053(3) Uani 1 1 d . . . . .
H12 H 0.538700 0.343671 -0.124400 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6161(10) 0.2633(8) -0.0382(7) 0.042(3) Uani 1 1 d . . . . .
H13 H 0.649665 0.225247 -0.076487 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3678(10) 0.1947(8) 0.2438(7) 0.042(3) Uani 1 1 d . U . . .
H14 H 0.382027 0.226533 0.186776 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2475(13) 0.1481(11) 0.2729(10) 0.074(4) Uani 1 1 d . . . . .
H15 H 0.187388 0.145025 0.238936 0.088 Uiso 1 1 calc R U . . .
C16 C 0.2390(14) 0.1067(11) 0.3663(10) 0.074(4) Uani 1 1 d . . . . .
H16 H 0.165098 0.077488 0.396252 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3299(12) 0.1091(9) 0.4084(9) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.321538 0.078974 0.465857 0.070 Uiso 1 1 calc R U . . .
C18 C 0.4354(10) 0.1546(8) 0.3701(7) 0.044(3) Uani 1 1 d . . . . .
C19 C 0.5465(11) 0.1608(7) 0.4175(7) 0.042(3) Uani 1 1 d . . . . .
C20 C 0.6473(9) 0.2136(7) 0.3622(7) 0.035(2) Uani 1 1 d . . . . .
C21 C 0.7531(11) 0.2158(8) 0.4044(8) 0.050(3) Uani 1 1 d . . . . .
H21 H 0.822409 0.249504 0.373278 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7588(13) 0.1724(9) 0.4860(9) 0.059(4) Uani 1 1 d . . . . .
H22 H 0.832908 0.174081 0.506656 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6558(14) 0.1251(9) 0.5400(11) 0.069(4) Uani 1 1 d . . . . .
H23 H 0.656967 0.099509 0.597958 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5391(14) 0.1175(8) 0.4985(9) 0.062(4) Uani 1 1 d . . . . .
H24 H 0.468577 0.084591 0.528744 0.074 Uiso 1 1 calc R U . . .
C25 C 0.4316(9) 0.3932(7) 0.3229(7) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.371920 0.349243 0.331784 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3967(9) 0.4715(8) 0.3501(8) 0.046(3) Uani 1 1 d . . . . .
H26 H 0.313453 0.478050 0.377791 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4771(9) 0.5396(7) 0.3388(7) 0.037(2) Uani 1 1 d . . . . .
C28 C 0.6030(11) 0.5254(7) 0.2949(8) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.662464 0.569665 0.284261 0.053 Uiso 1 1 calc R U . . .
C29 C 0.6374(9) 0.4478(7) 0.2683(7) 0.034(2) Uani 1 1 d . . . . .
C30 C 0.7651(8) 0.4242(7) 0.2232(6) 0.031(2) Uani 1 1 d . . . . .
C31 C 0.8634(9) 0.4813(7) 0.2025(7) 0.038(2) Uani 1 1 d . . . . .
H31 H 0.849702 0.537376 0.214818 0.046 Uiso 1 1 calc R U . . .
C32 C 0.9862(9) 0.4577(8) 0.1629(8) 0.045(3) Uani 1 1 d . . . . .
C33 C 0.9965(9) 0.3744(8) 0.1472(8) 0.047(3) Uani 1 1 d . . . . .
H33 H 1.074489 0.354481 0.121407 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8902(9) 0.3166(7) 0.1696(8) 0.043(3) Uani 1 1 d . . . . .
H34 H 0.900218 0.259896 0.158687 0.052 Uiso 1 1 calc R U . . .
C35 C 0.4366(11) 0.6253(8) 0.3722(8) 0.051(3) Uani 1 1 d . U . . .
C36 C 0.5333(16) 0.7017(11) 0.3312(12) 0.094(4) Uani 1 1 d . U . . .
H36A H 0.549385 0.708290 0.267766 0.141 Uiso 1 1 calc R U . . .
H36B H 0.499227 0.754565 0.349513 0.141 Uiso 1 1 calc R U . . .
H36C H 0.610515 0.688851 0.351350 0.141 Uiso 1 1 calc R U . . .
C37 C 0.3177(14) 0.6568(10) 0.3389(11) 0.081(4) Uani 1 1 d . U . . .
H37A H 0.336212 0.668531 0.275339 0.122 Uiso 1 1 calc R U . . .
H37B H 0.253404 0.612817 0.359161 0.122 Uiso 1 1 calc R U . . .
H37C H 0.288821 0.708929 0.361379 0.122 Uiso 1 1 calc R U . . .
C38 C 0.4036(18) 0.6083(11) 0.4697(11) 0.096(4) Uani 1 1 d . U . . .
H38A H 0.476603 0.588298 0.492663 0.144 Uiso 1 1 calc R U . . .
H38B H 0.374141 0.660728 0.491138 0.144 Uiso 1 1 calc R U . . .
H38C H 0.338724 0.564616 0.488921 0.144 Uiso 1 1 calc R U . . .
C39 C 1.0986(11) 0.5177(10) 0.1415(10) 0.062(3) Uani 1 1 d . U . . .
C40 C 1.0751(17) 0.5963(14) 0.1808(15) 0.119(5) Uani 1 1 d . U . . .
H40A H 1.149693 0.631847 0.164934 0.178 Uiso 1 1 calc R U . . .
H40B H 1.007676 0.627940 0.159184 0.178 Uiso 1 1 calc R U . . .
H40C H 1.052312 0.580953 0.244075 0.178 Uiso 1 1 calc R U . . .
C41 C 1.1700(16) 0.5204(13) 0.0438(12) 0.105(5) Uani 1 1 d . U . . .
H41A H 1.176286 0.462568 0.030059 0.158 Uiso 1 1 calc R U . . .
H41B H 1.124946 0.556055 0.004605 0.158 Uiso 1 1 calc R U . . .
H41C H 1.252879 0.544081 0.036483 0.158 Uiso 1 1 calc R U . . .
C42 C 1.2067(16) 0.4675(14) 0.1855(14) 0.113(5) Uani 1 1 d . U . . .
H42A H 1.226497 0.414659 0.162054 0.170 Uiso 1 1 calc R U . . .
H42B H 1.280512 0.503643 0.172189 0.170 Uiso 1 1 calc R U . . .
H42C H 1.177696 0.454101 0.248521 0.170 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 N4 2.037(8) . ?
Ir1 N3 2.049(8) . ?
Ir1 C9 2.050(10) . ?
Ir1 N1 2.054(8) . ?
Ir1 N2 2.070(10) . ?
Ir1 C20 2.091(11) . ?
N1 C7 1.352(13) . ?
N1 C3 1.412(12) . ?
N2 C14 1.241(14) . ?
N2 C18 1.366(14) . ?
N3 C25 1.349(12) . ?
N3 C29 1.387(13) . ?
N4 C34 1.326(12) . ?
N4 C30 1.335(13) . ?
B1 B3 1.72(3) . ?
B1 B2 1.750(19) . ?
B1 C2' 1.75(2) . ?
B1 B4 1.75(2) . ?
B1 B7 1.78(2) . ?
B1 B6 1.86(2) . ?
B1 H1 1.1000 . ?
B2 B3' 1.52(3) . ?
B2 B7 1.64(3) . ?
B2 B3 1.70(3) . ?
B2 B8 1.72(2) . ?
B2 H2 1.1000 . ?
B2 H1B 1.404(10) . ?
B2 H1B' 1.404(10) . ?
B3 C1 1.55(3) . ?
B3 B4 1.59(3) . ?
B3 H1B 1.404(10) . ?
B3 H3 1.1000 . ?
B4 C1 1.685(18) . ?
B4 B5 1.77(2) . ?
B4 B6 1.84(2) . ?
B4 H4 1.1000 . ?
B3' C1 1.60(3) . ?
B3' B8 1.68(3) . ?
B3' B4' 1.71(3) . ?
B3' H1B' 1.403(10) . ?
B3' H3' 1.1000 . ?
B4' C1 1.610(17) . ?
B4' B5 1.75(2) . ?
B4' B8 1.78(2) . ?
B4' B9 1.83(2) . ?
B4' H4' 1.1000 . ?
B5 C1 1.66(2) . ?
B5 C2 1.75(2) . ?
B5 C2' 1.77(2) . ?
B5 B9 1.80(2) . ?
B5 B6 1.81(3) . ?
B5 H5 1.1000 . ?
B6 B9 1.78(2) . ?
B6 C2' 1.84(2) . ?
B6 B7 1.86(3) . ?
B6 H6 1.1000 . ?
B7 B8 1.69(3) . ?
B7 B9 1.79(3) . ?
B7 H7 1.1000 . ?
B8 C2 1.78(2) . ?
B8 B9 1.86(2) . ?
B8 H8 1.1000 . ?
B9 C2 1.83(2) . ?
B9 H9 1.1000 . ?
C1 C4 1.511(15) . ?
C1 C2 1.610(17) . ?
C1 C2' 1.685(18) . ?
C2 H2A 1.1000 . ?
C2' H2' 1.1000 . ?
C3 C4 1.401(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(15) . ?
C5 C6 1.387(15) . ?
C5 H5A 0.9300 . ?
C6 C7 1.367(15) . ?
C6 H6A 0.9300 . ?
C7 C8 1.450(14) . ?
C8 C9 1.412(14) . ?
C8 C13 1.426(15) . ?
C9 C10 1.457(15) . ?
C10 C11 1.308(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.423(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.356(16) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.463(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.48(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.300(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.339(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.554(15) . ?
C19 C24 1.320(16) . ?
C19 C20 1.431(15) . ?
C20 C21 1.442(15) . ?
C21 C22 1.354(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.40(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.555(19) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.381(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.429(14) . ?
C27 C35 1.539(14) . ?
C28 C29 1.365(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.488(12) . ?
C30 C31 1.361(15) . ?
C31 C32 1.418(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(16) . ?
C32 C39 1.505(16) . ?
C33 C34 1.433(15) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C38 1.47(2) . ?
C35 C37 1.530(17) . ?
C35 C36 1.57(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.46(2) . ?
C39 C41 1.56(2) . ?
C39 C42 1.60(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
N4 Ir1 N3 79.1(3) . . ?
N4 Ir1 C9 91.1(3) . . ?
N3 Ir1 C9 96.7(4) . . ?
N4 Ir1 N1 95.5(3) . . ?
N3 Ir1 N1 172.2(3) . . ?
C9 Ir1 N1 77.7(3) . . ?
N4 Ir1 N2 172.6(3) . . ?
N3 Ir1 N2 96.2(3) . . ?
C9 Ir1 N2 95.1(3) . . ?
N1 Ir1 N2 89.7(3) . . ?
N4 Ir1 C20 94.3(4) . . ?
N3 Ir1 C20 90.7(4) . . ?
C9 Ir1 C20 171.6(4) . . ?
N1 Ir1 C20 95.3(3) . . ?
N2 Ir1 C20 80.0(4) . . ?
C7 N1 C3 120.1(8) . . ?
C7 N1 Ir1 118.3(6) . . ?
C3 N1 Ir1 121.1(7) . . ?
C14 N2 C18 118.0(10) . . ?
C14 N2 Ir1 124.9(8) . . ?
C18 N2 Ir1 117.0(8) . . ?
C25 N3 C29 118.5(9) . . ?
C25 N3 Ir1 125.5(7) . . ?
C29 N3 Ir1 116.0(6) . . ?
C34 N4 C30 119.1(9) . . ?
C34 N4 Ir1 124.5(7) . . ?
C30 N4 Ir1 116.4(6) . . ?
B3 B1 B2 58.6(9) . . ?
B2 B1 C2' 103.8(10) . . ?
B3 B1 B4 54.4(11) . . ?
B2 B1 B4 103.8(10) . . ?
B3 B1 B7 99.8(13) . . ?
B2 B1 B7 55.3(10) . . ?
C2' B1 B7 105.9(11) . . ?
B4 B1 B7 105.9(11) . . ?
B3 B1 B6 102.3(14) . . ?
B2 B1 B6 106.0(11) . . ?
C2' B1 B6 61.1(8) . . ?
B4 B1 B6 61.1(8) . . ?
B7 B1 B6 61.4(10) . . ?
B3 B1 H1 127.6 . . ?
B2 B1 H1 124.0 . . ?
B4 B1 H1 123.5 . . ?
B7 B1 H1 124.7 . . ?
B6 B1 H1 121.6 . . ?
B3' B2 B7 107.0(17) . . ?
B7 B2 B3 106.7(15) . . ?
B3' B2 B8 62.2(13) . . ?
B7 B2 B8 60.1(10) . . ?
B3 B2 B8 107.0(15) . . ?
B3' B2 B1 106.7(15) . . ?
B7 B2 B1 63.4(9) . . ?
B3 B2 B1 59.9(11) . . ?
B8 B2 B1 113.3(12) . . ?
B7 B2 H2 138.2 . . ?
B3 B2 H2 114.5 . . ?
B8 B2 H2 111.4 . . ?
B1 B2 H2 134.3 . . ?
B7 B2 H1B 140(10) . . ?
B3 B2 H1B 52.7(8) . . ?
B8 B2 H1B 91(10) . . ?
B1 B2 H1B 112.4(14) . . ?
H2 B2 H1B 75.5 . . ?
B3' B2 H1B' 57.3(9) . . ?
B7 B2 H1B' 116(5) . . ?
B8 B2 H1B' 113.8(19) . . ?
B1 B2 H1B' 65(4) . . ?
C1 B3 B4 64.9(13) . . ?
C1 B3 B2 109.4(17) . . ?
B4 B3 B2 113.9(18) . . ?
C1 B3 B1 114.7(19) . . ?
B4 B3 B1 63.8(13) . . ?
B2 B3 B1 61.5(11) . . ?
C1 B3 H1B 92(10) . . ?
B4 B3 H1B 149(10) . . ?
B2 B3 H1B 52.7(8) . . ?
B1 B3 H1B 114.0(18) . . ?
C1 B3 H3 108.8 . . ?
B4 B3 H3 134.3 . . ?
B2 B3 H3 110.7 . . ?
B1 B3 H3 135.9 . . ?
H1B B3 H3 70.7 . . ?
B3 B4 C1 56.5(12) . . ?
B3 B4 B1 61.8(12) . . ?
C1 B4 B1 106.7(9) . . ?
B3 B4 B5 104.5(14) . . ?
C1 B4 B5 57.2(9) . . ?
B1 B4 B5 110.1(10) . . ?
B3 B4 B6 109.1(13) . . ?
C1 B4 B6 105.0(10) . . ?
B1 B4 B6 62.5(8) . . ?
B5 B4 B6 60.2(9) . . ?
B3 B4 H4 122.8 . . ?
C1 B4 H4 125.4 . . ?
B1 B4 H4 119.3 . . ?
B5 B4 H4 122.8 . . ?
B6 B4 H4 121.0 . . ?
B2 B3' C1 117(2) . . ?
B2 B3' B8 64.9(13) . . ?
C1 B3' B8 112.3(19) . . ?
B2 B3' B4' 117(2) . . ?
C1 B3' B4' 58.1(11) . . ?
B8 B3' B4' 63.2(12) . . ?
B2 B3' H1B' 57.4(9) . . ?
C1 B3' H1B' 75(3) . . ?
B8 B3' H1B' 116(2) . . ?
B4' B3' H1B' 124(5) . . ?
B2 B3' H3' 104.6 . . ?
C1 B3' H3' 109.7 . . ?
B8 B3' H3' 136.6 . . ?
B4' B3' H3' 137.9 . . ?
H1B' B3' H3' 84.4 . . ?
C1 B4' B3' 57.5(10) . . ?
C1 B4' B5 58.9(8) . . ?
B3' B4' B5 103.1(14) . . ?
C1 B4' B8 107.0(11) . . ?
B3' B4' B8 57.6(11) . . ?
B5 B4' B8 110.2(11) . . ?
C1 B4' B9 106.3(10) . . ?
B3' B4' B9 103.5(14) . . ?
B5 B4' B9 60.2(9) . . ?
B8 B4' B9 62.1(9) . . ?
C1 B4' H4' 123.1 . . ?
B3' B4' H4' 126.5 . . ?
B5 B4' H4' 122.1 . . ?
B8 B4' H4' 120.2 . . ?
B9 B4' H4' 122.4 . . ?
C1 B5 C2 56.3(9) . . ?
C1 B5 B4' 56.3(9) . . ?
C1 B5 C2' 58.9(8) . . ?
B4' B5 C2' 105.5(12) . . ?
C1 B5 B4 58.9(8) . . ?
C2 B5 B4 105.5(12) . . ?
C1 B5 B9 105.9(12) . . ?
C2 B5 B9 62.1(9) . . ?
B4' B5 B9 62.1(9) . . ?
C2' B5 B9 107.9(12) . . ?
B4 B5 B9 107.9(12) . . ?
C1 B5 B6 107.6(12) . . ?
C2 B5 B6 108.9(12) . . ?
B4' B5 B6 108.9(12) . . ?
C2' B5 B6 61.9(9) . . ?
B4 B5 B6 61.9(9) . . ?
B9 B5 B6 59.1(9) . . ?
C1 B5 H5 124.1 . . ?
C2 B5 H5 122.5 . . ?
B4 B5 H5 122.0 . . ?
B9 B5 H5 121.7 . . ?
B6 B5 H5 120.6 . . ?
B9 B6 B5 60.1(9) . . ?
B9 B6 C2' 105.6(12) . . ?
B5 B6 C2' 57.9(8) . . ?
B9 B6 B4 105.6(12) . . ?
B5 B6 B4 57.9(8) . . ?
B9 B6 B7 58.8(10) . . ?
B5 B6 B7 101.9(12) . . ?
C2' B6 B7 99.3(12) . . ?
B4 B6 B7 99.3(12) . . ?
B9 B6 B1 106.7(12) . . ?
B5 B6 B1 103.5(12) . . ?
C2' B6 B1 56.5(8) . . ?
B4 B6 B1 56.5(8) . . ?
B7 B6 B1 57.2(9) . . ?
B9 B6 H6 121.2 . . ?
B5 B6 H6 124.3 . . ?
B4 B6 H6 125.8 . . ?
B7 B6 H6 126.8 . . ?
B1 B6 H6 123.9 . . ?
B2 B7 B8 62.3(12) . . ?
B2 B7 B1 61.2(9) . . ?
B8 B7 B1 113.3(13) . . ?
B2 B7 B9 112.6(13) . . ?
B8 B7 B9 64.6(10) . . ?
B1 B7 B9 109.7(11) . . ?
B2 B7 B6 110.7(11) . . ?
B8 B7 B6 112.4(12) . . ?
B1 B7 B6 61.4(9) . . ?
B9 B7 B6 58.2(10) . . ?
B2 B7 H7 119.4 . . ?
B8 B7 H7 117.0 . . ?
B1 B7 H7 119.9 . . ?
B9 B7 H7 120.1 . . ?
B6 B7 H7 121.1 . . ?
B3' B8 B7 97.9(14) . . ?
B3' B8 B2 52.9(12) . . ?
B7 B8 B2 57.6(10) . . ?
B7 B8 C2 106.2(11) . . ?
B2 B8 C2 103.6(10) . . ?
B3' B8 B4' 59.2(12) . . ?
B7 B8 B4' 106.2(11) . . ?
B2 B8 B4' 103.6(10) . . ?
B3' B8 B9 103.4(13) . . ?
B7 B8 B9 60.4(11) . . ?
B2 B8 B9 105.7(10) . . ?
C2 B8 B9 60.4(9) . . ?
B4' B8 B9 60.4(9) . . ?
B7 B8 H8 138.4 . . ?
B2 B8 H8 116.1 . . ?
C2 B8 H8 114.8 . . ?
B9 B8 H8 137.2 . . ?
B6 B9 B7 62.9(10) . . ?
B6 B9 B5 60.8(9) . . ?
B7 B9 B5 105.4(11) . . ?
B6 B9 C2 106.7(11) . . ?
B7 B9 C2 99.8(13) . . ?
B5 B9 C2 57.7(9) . . ?
B6 B9 B4' 106.7(11) . . ?
B7 B9 B4' 99.8(13) . . ?
B5 B9 B4' 57.7(9) . . ?
B6 B9 B8 108.3(12) . . ?
B7 B9 B8 55.0(11) . . ?
B5 B9 B8 104.5(12) . . ?
C2 B9 B8 57.5(9) . . ?
B4' B9 B8 57.5(9) . . ?
B6 B9 H9 119.1 . . ?
B7 B9 H9 125.3 . . ?
B5 B9 H9 123.1 . . ?
C2 B9 H9 125.8 . . ?
B8 B9 H9 124.1 . . ?
C4 C1 B3 118.6(13) . . ?
C4 C1 B3' 122.7(14) . . ?
C4 C1 C2 118.4(10) . . ?
B3 C1 C2 113.0(12) . . ?
C4 C1 B4' 118.4(10) . . ?
B3' C1 B4' 64.4(12) . . ?
C4 C1 B5 118.9(11) . . ?
B3 C1 B5 111.7(14) . . ?
B3' C1 B5 112.8(13) . . ?
C2 C1 B5 64.8(9) . . ?
B4' C1 B5 64.8(9) . . ?
C4 C1 B4 118.0(9) . . ?
B3 C1 B4 58.6(12) . . ?
C2 C1 B4 116.4(10) . . ?
B5 C1 B4 63.9(9) . . ?
C4 C1 C2' 118.0(9) . . ?
B3' C1 C2' 105.5(13) . . ?
B4' C1 C2' 116.4(10) . . ?
B5 C1 C2' 63.9(9) . . ?
C1 C2 B5 58.9(8) . . ?
C1 C2 B8 107.0(11) . . ?
B5 C2 B8 110.2(11) . . ?
C1 C2 B9 106.3(10) . . ?
B5 C2 B9 60.2(9) . . ?
B8 C2 B9 62.1(9) . . ?
C1 C2 H2A 114.6 . . ?
B5 C2 H2A 137.5 . . ?
B8 C2 H2A 111.5 . . ?
B9 C2 H2A 138.1 . . ?
C1 C2' B1 106.7(9) . . ?
C1 C2' B5 57.2(9) . . ?
B1 C2' B5 110.1(10) . . ?
C1 C2' B6 105.0(10) . . ?
B1 C2' B6 62.5(8) . . ?
B5 C2' B6 60.2(9) . . ?
C1 C2' H2' 115.8 . . ?
B1 C2' H2' 111.4 . . ?
B5 C2' H2' 137.9 . . ?
B6 C2' H2' 138.1 . . ?
C4 C3 N1 120.2(10) . . ?
C4 C3 H3A 119.9 . . ?
N1 C3 H3A 119.9 . . ?
C5 C4 C3 119.5(10) . . ?
C5 C4 C1 122.6(10) . . ?
C3 C4 C1 117.9(10) . . ?
C4 C5 C6 117.8(10) . . ?
C4 C5 H5A 121.1 . . ?
C6 C5 H5A 121.1 . . ?
C7 C6 C5 124.4(10) . . ?
C7 C6 H6A 117.8 . . ?
C5 C6 H6A 117.8 . . ?
N1 C7 C6 118.0(9) . . ?
N1 C7 C8 113.2(9) . . ?
C6 C7 C8 128.7(10) . . ?
C9 C8 C13 122.5(10) . . ?
C9 C8 C7 114.6(10) . . ?
C13 C8 C7 122.8(10) . . ?
C8 C9 C10 113.1(9) . . ?
C8 C9 Ir1 115.5(7) . . ?
C10 C9 Ir1 131.3(7) . . ?
C11 C10 C9 125.4(10) . . ?
C11 C10 H10 117.3 . . ?
C9 C10 H10 117.3 . . ?
C10 C11 C12 119.0(10) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.8(11) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 119.0(11) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
N2 C14 C15 128.8(11) . . ?
N2 C14 H14 115.6 . . ?
C15 C14 H14 115.6 . . ?
C14 C15 C16 107.5(12) . . ?
C14 C15 H15 126.3 . . ?
C16 C15 H15 126.3 . . ?
C17 C16 C15 123.1(13) . . ?
C17 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C16 C17 C18 120.9(13) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 N2 121.6(12) . . ?
C17 C18 C19 123.2(11) . . ?
N2 C18 C19 115.2(10) . . ?
C24 C19 C20 129.0(12) . . ?
C24 C19 C18 119.0(12) . . ?
C20 C19 C18 111.9(9) . . ?
C19 C20 C21 112.0(10) . . ?
C19 C20 Ir1 115.7(7) . . ?
C21 C20 Ir1 132.3(8) . . ?
C22 C21 C20 124.8(12) . . ?
C22 C21 H21 117.6 . . ?
C20 C21 H21 117.6 . . ?
C21 C22 C23 121.5(13) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 116.8(13) . . ?
C22 C23 H23 121.6 . . ?
C24 C23 H23 121.6 . . ?
C19 C24 C23 115.7(14) . . ?
C19 C24 H24 122.1 . . ?
C23 C24 H24 122.1 . . ?
N3 C25 C26 120.4(10) . . ?
N3 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 123.8(9) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C26 C27 C28 115.1(9) . . ?
C26 C27 C35 122.7(9) . . ?
C28 C27 C35 122.2(10) . . ?
C29 C28 C27 121.1(11) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 N3 121.1(9) . . ?
C28 C29 C30 126.5(10) . . ?
N3 C29 C30 112.4(8) . . ?
N4 C30 C31 122.2(9) . . ?
N4 C30 C29 115.9(9) . . ?
C31 C30 C29 121.9(9) . . ?
C30 C31 C32 121.9(10) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 114.6(10) . . ?
C33 C32 C39 121.6(10) . . ?
C31 C32 C39 123.8(11) . . ?
C32 C33 C34 121.6(9) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
N4 C34 C33 120.6(10) . . ?
N4 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C38 C35 C37 107.5(12) . . ?
C38 C35 C27 108.8(11) . . ?
C37 C35 C27 108.3(10) . . ?
C38 C35 C36 115.0(13) . . ?
C37 C35 C36 103.5(11) . . ?
C27 C35 C36 113.2(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C32 113.2(11) . . ?
C40 C39 C41 121.7(15) . . ?
C32 C39 C41 110.9(11) . . ?
C40 C39 C42 105.5(14) . . ?
C32 C39 C42 107.3(12) . . ?
C41 C39 C42 95.5(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2' B1 B2 B3' -1.1(17) . . . . ?
B7 B1 B2 B3' -101.1(17) . . . . ?
B6 B1 B2 B3' -64.5(16) . . . . ?
B3 B1 B2 B7 131.5(16) . . . . ?
C2' B1 B2 B7 99.9(12) . . . . ?
B4 B1 B2 B7 99.9(12) . . . . ?
B6 B1 B2 B7 36.6(11) . . . . ?
B4 B1 B2 B3 -31.6(14) . . . . ?
B7 B1 B2 B3 -131.5(16) . . . . ?
B6 B1 B2 B3 -94.9(15) . . . . ?
B3 B1 B2 B8 96.8(16) . . . . ?
C2' B1 B2 B8 65.2(13) . . . . ?
B4 B1 B2 B8 65.2(13) . . . . ?
B7 B1 B2 B8 -34.7(11) . . . . ?
B6 B1 B2 B8 1.8(14) . . . . ?
B7 B2 B3 C1 64(2) . . . . ?
B8 B2 B3 C1 1(2) . . . . ?
B1 B2 B3 C1 108(2) . . . . ?
B7 B2 B3 B4 -7(2) . . . . ?
B8 B2 B3 B4 -70(2) . . . . ?
B1 B2 B3 B4 37.8(16) . . . . ?
B7 B2 B3 B1 -44.4(14) . . . . ?
B8 B2 B3 B1 -107.5(14) . . . . ?
B2 B1 B3 C1 -99.5(18) . . . . ?
B4 B1 B3 C1 41.8(13) . . . . ?
B7 B1 B3 C1 -60.9(17) . . . . ?
B6 B1 B3 C1 1.8(17) . . . . ?
B2 B1 B3 B4 -141.3(16) . . . . ?
B7 B1 B3 B4 -102.6(13) . . . . ?
B6 B1 B3 B4 -40.0(12) . . . . ?
B4 B1 B3 B2 141.3(16) . . . . ?
B7 B1 B3 B2 38.7(13) . . . . ?
B6 B1 B3 B2 101.3(12) . . . . ?
B2 B3 B4 C1 101(2) . . . . ?
B1 B3 B4 C1 138.1(13) . . . . ?
C1 B3 B4 B1 -138.1(13) . . . . ?
B2 B3 B4 B1 -36.9(15) . . . . ?
C1 B3 B4 B5 -32.8(11) . . . . ?
B2 B3 B4 B5 68(2) . . . . ?
B1 B3 B4 B5 105.3(12) . . . . ?
C1 B3 B4 B6 -95.7(12) . . . . ?
B2 B3 B4 B6 5(2) . . . . ?
B1 B3 B4 B6 42.3(13) . . . . ?
B2 B1 B4 B3 33.4(13) . . . . ?
B7 B1 B4 B3 90.7(15) . . . . ?
B6 B1 B4 B3 134.2(15) . . . . ?
B3 B1 B4 C1 -35.6(13) . . . . ?
B2 B1 B4 C1 -2.2(13) . . . . ?
B7 B1 B4 C1 55.2(14) . . . . ?
B6 B1 B4 C1 98.6(11) . . . . ?
B3 B1 B4 B5 -96.1(16) . . . . ?
B2 B1 B4 B5 -62.8(13) . . . . ?
B7 B1 B4 B5 -5.4(15) . . . . ?
B6 B1 B4 B5 38.1(11) . . . . ?
B3 B1 B4 B6 -134.2(15) . . . . ?
B2 B1 B4 B6 -100.8(11) . . . . ?
B7 B1 B4 B6 -43.4(12) . . . . ?
B7 B2 B3' C1 -62(2) . . . . ?
B8 B2 B3' C1 -103(2) . . . . ?
B1 B2 B3' C1 5(2) . . . . ?
B7 B2 B3' B8 41.4(13) . . . . ?
B1 B2 B3' B8 108.0(13) . . . . ?
B7 B2 B3' B4' 4(2) . . . . ?
B8 B2 B3' B4' -37.4(14) . . . . ?
B1 B2 B3' B4' 71(2) . . . . ?
B2 B3' B4' C1 -107(2) . . . . ?
B8 B3' B4' C1 -144.6(15) . . . . ?
B2 B3' B4' B5 -67.7(19) . . . . ?
C1 B3' B4' B5 38.9(12) . . . . ?
B8 B3' B4' B5 -105.8(12) . . . . ?
B2 B3' B4' B8 38.0(14) . . . . ?
C1 B3' B4' B8 144.6(15) . . . . ?
B2 B3' B4' B9 -6(2) . . . . ?
C1 B3' B4' B9 100.9(12) . . . . ?
B8 B3' B4' B9 -43.7(12) . . . . ?
B3' B4' B5 C1 -38.2(12) . . . . ?
B8 B4' B5 C1 -98.2(12) . . . . ?
B9 B4' B5 C1 -136.4(12) . . . . ?
C1 B4' B5 C2' 34.0(9) . . . . ?
B3' B4' B5 C2' -4.2(15) . . . . ?
B8 B4' B5 C2' -64.2(13) . . . . ?
B9 B4' B5 C2' -102.4(12) . . . . ?
C1 B4' B5 B9 136.4(12) . . . . ?
B3' B4' B5 B9 98.2(13) . . . . ?
B8 B4' B5 B9 38.2(11) . . . . ?
C1 B4' B5 B6 99.0(12) . . . . ?
B3' B4' B5 B6 60.8(14) . . . . ?
B8 B4' B5 B6 0.8(15) . . . . ?
B9 B4' B5 B6 -37.4(11) . . . . ?
B3 B4 B5 C1 32.5(12) . . . . ?
B1 B4 B5 C1 97.3(11) . . . . ?
B6 B4 B5 C1 136.4(11) . . . . ?
B3 B4 B5 C2 -0.4(15) . . . . ?
C1 B4 B5 C2 -32.9(9) . . . . ?
B1 B4 B5 C2 64.4(13) . . . . ?
B6 B4 B5 C2 103.5(12) . . . . ?
B3 B4 B5 B9 -65.6(16) . . . . ?
C1 B4 B5 B9 -98.1(13) . . . . ?
B1 B4 B5 B9 -0.7(16) . . . . ?
B6 B4 B5 B9 38.3(11) . . . . ?
B3 B4 B5 B6 -103.9(14) . . . . ?
C1 B4 B5 B6 -136.4(11) . . . . ?
B1 B4 B5 B6 -39.1(11) . . . . ?
C1 B5 B6 B9 98.3(13) . . . . ?
C2 B5 B6 B9 38.7(12) . . . . ?
B4' B5 B6 B9 38.7(12) . . . . ?
C2' B5 B6 B9 136.6(13) . . . . ?
B4 B5 B6 B9 136.6(13) . . . . ?
C1 B5 B6 C2' -38.3(9) . . . . ?
B4' B5 B6 C2' -97.9(12) . . . . ?
B9 B5 B6 C2' -136.6(13) . . . . ?
C1 B5 B6 B4 -38.3(9) . . . . ?
C2 B5 B6 B4 -97.9(12) . . . . ?
B9 B5 B6 B4 -136.6(13) . . . . ?
C1 B5 B6 B7 55.3(13) . . . . ?
C2 B5 B6 B7 -4.3(14) . . . . ?
B4' B5 B6 B7 -4.3(14) . . . . ?
C2' B5 B6 B7 93.6(12) . . . . ?
B4 B5 B6 B7 93.6(12) . . . . ?
B9 B5 B6 B7 -43.0(11) . . . . ?
C1 B5 B6 B1 -3.4(13) . . . . ?
C2 B5 B6 B1 -63.0(12) . . . . ?
B4' B5 B6 B1 -63.0(12) . . . . ?
C2' B5 B6 B1 34.9(9) . . . . ?
B4 B5 B6 B1 34.9(9) . . . . ?
B9 B5 B6 B1 -101.7(12) . . . . ?
B3 B4 B6 B9 58.0(18) . . . . ?
C1 B4 B6 B9 -1.3(14) . . . . ?
B1 B4 B6 B9 100.0(12) . . . . ?
B5 B4 B6 B9 -38.2(12) . . . . ?
B3 B4 B6 B5 96.1(16) . . . . ?
C1 B4 B6 B5 36.9(10) . . . . ?
B1 B4 B6 B5 138.1(12) . . . . ?
B3 B4 B6 B7 -2.1(17) . . . . ?
C1 B4 B6 B7 -61.3(12) . . . . ?
B1 B4 B6 B7 39.9(10) . . . . ?
B5 B4 B6 B7 -98.2(12) . . . . ?
B3 B4 B6 B1 -42.0(14) . . . . ?
C1 B4 B6 B1 -101.2(10) . . . . ?
B5 B4 B6 B1 -138.1(12) . . . . ?
B3 B1 B6 B9 -61.3(14) . . . . ?
B2 B1 B6 B9 -0.7(13) . . . . ?
C2' B1 B6 B9 -97.9(12) . . . . ?
B4 B1 B6 B9 -97.9(12) . . . . ?
B7 B1 B6 B9 33.2(11) . . . . ?
B3 B1 B6 B5 1.1(14) . . . . ?
B2 B1 B6 B5 61.7(12) . . . . ?
C2' B1 B6 B5 -35.6(9) . . . . ?
B4 B1 B6 B5 -35.6(9) . . . . ?
B7 B1 B6 B5 95.6(12) . . . . ?
B2 B1 B6 C2' 97.2(10) . . . . ?
B7 B1 B6 C2' 131.1(12) . . . . ?
B3 B1 B6 B4 36.6(11) . . . . ?
B2 B1 B6 B4 97.2(10) . . . . ?
B7 B1 B6 B4 131.1(12) . . . . ?
B3 B1 B6 B7 -94.5(12) . . . . ?
B2 B1 B6 B7 -33.9(11) . . . . ?
C2' B1 B6 B7 -131.1(12) . . . . ?
B4 B1 B6 B7 -131.1(12) . . . . ?
B3' B2 B7 B8 -42.4(14) . . . . ?
B3 B2 B7 B8 -100.3(16) . . . . ?
B1 B2 B7 B8 -142.9(11) . . . . ?
B3' B2 B7 B1 100.5(15) . . . . ?
B3 B2 B7 B1 42.6(14) . . . . ?
B8 B2 B7 B1 142.9(11) . . . . ?
B3' B2 B7 B9 -0.4(18) . . . . ?
B3 B2 B7 B9 -58.3(17) . . . . ?
B8 B2 B7 B9 42.0(11) . . . . ?
B1 B2 B7 B9 -100.9(12) . . . . ?
B3' B2 B7 B6 62.7(17) . . . . ?
B3 B2 B7 B6 4.8(19) . . . . ?
B8 B2 B7 B6 105.1(13) . . . . ?
B1 B2 B7 B6 -37.8(11) . . . . ?
B3 B1 B7 B2 -40.5(13) . . . . ?
C2' B1 B7 B2 -96.0(11) . . . . ?
B4 B1 B7 B2 -96.0(11) . . . . ?
B6 B1 B7 B2 -139.3(12) . . . . ?
B3 B1 B7 B8 -4.9(19) . . . . ?
B2 B1 B7 B8 35.6(13) . . . . ?
C2' B1 B7 B8 -60.5(17) . . . . ?
B4 B1 B7 B8 -60.5(17) . . . . ?
B6 B1 B7 B8 -103.7(14) . . . . ?
B3 B1 B7 B9 65.1(18) . . . . ?
B2 B1 B7 B9 105.6(15) . . . . ?
C2' B1 B7 B9 9.6(17) . . . . ?
B4 B1 B7 B9 9.6(17) . . . . ?
B6 B1 B7 B9 -33.7(13) . . . . ?
B3 B1 B7 B6 98.8(14) . . . . ?
B2 B1 B7 B6 139.3(12) . . . . ?
C2' B1 B7 B6 43.3(11) . . . . ?
B4 B1 B7 B6 43.3(11) . . . . ?
B9 B6 B7 B2 -104.5(14) . . . . ?
B5 B6 B7 B2 -60.8(15) . . . . ?
C2' B6 B7 B2 -1.8(15) . . . . ?
B4 B6 B7 B2 -1.8(15) . . . . ?
B1 B6 B7 B2 37.7(11) . . . . ?
B9 B6 B7 B8 -36.9(12) . . . . ?
B5 B6 B7 B8 6.8(16) . . . . ?
C2' B6 B7 B8 65.7(15) . . . . ?
B4 B6 B7 B8 65.7(15) . . . . ?
B1 B6 B7 B8 105.2(15) . . . . ?
B9 B6 B7 B1 -142.1(13) . . . . ?
B5 B6 B7 B1 -98.5(11) . . . . ?
C2' B6 B7 B1 -39.5(9) . . . . ?
B4 B6 B7 B1 -39.5(9) . . . . ?
B5 B6 B7 B9 43.7(11) . . . . ?
C2' B6 B7 B9 102.7(12) . . . . ?
B4 B6 B7 B9 102.7(12) . . . . ?
B1 B6 B7 B9 142.1(13) . . . . ?
B2 B3' B8 B7 -38.4(14) . . . . ?
C1 B3' B8 B7 72(2) . . . . ?
B4' B3' B8 B7 104.2(13) . . . . ?
C1 B3' B8 B2 111(2) . . . . ?
B4' B3' B8 B2 142.6(17) . . . . ?
B2 B3' B8 B4' -142.6(17) . . . . ?
C1 B3' B8 B4' -32.1(14) . . . . ?
B2 B3' B8 B9 -99.8(13) . . . . ?
C1 B3' B8 B9 11(2) . . . . ?
B4' B3' B8 B9 42.9(12) . . . . ?
B2 B7 B8 B3' 35.9(13) . . . . ?
B1 B7 B8 B3' 0.8(19) . . . . ?
B9 B7 B8 B3' -100.9(14) . . . . ?
B6 B7 B8 B3' -66.5(18) . . . . ?
B1 B7 B8 B2 -35.2(12) . . . . ?
B9 B7 B8 B2 -136.9(11) . . . . ?
B6 B7 B8 B2 -102.4(13) . . . . ?
B2 B7 B8 C2 96.0(11) . . . . ?
B1 B7 B8 C2 60.9(17) . . . . ?
B9 B7 B8 C2 -40.8(10) . . . . ?
B6 B7 B8 C2 -6.4(17) . . . . ?
B2 B7 B8 B4' 96.0(11) . . . . ?
B1 B7 B8 B4' 60.9(17) . . . . ?
B9 B7 B8 B4' -40.8(10) . . . . ?
B6 B7 B8 B4' -6.4(17) . . . . ?
B2 B7 B8 B9 136.9(11) . . . . ?
B1 B7 B8 B9 101.7(14) . . . . ?
B6 B7 B8 B9 34.4(12) . . . . ?
B7 B2 B8 B3' -133.2(17) . . . . ?
B1 B2 B8 B3' -97.2(17) . . . . ?
B3' B2 B8 B7 133.2(17) . . . . ?
B3 B2 B8 B7 99.9(16) . . . . ?
B1 B2 B8 B7 36.0(11) . . . . ?
B7 B2 B8 C2 -100.8(12) . . . . ?
B3 B2 B8 C2 -0.9(17) . . . . ?
B1 B2 B8 C2 -64.8(13) . . . . ?
B3' B2 B8 B4' 32.4(15) . . . . ?
B7 B2 B8 B4' -100.8(12) . . . . ?
B1 B2 B8 B4' -64.8(13) . . . . ?
B3' B2 B8 B9 95.1(16) . . . . ?
B7 B2 B8 B9 -38.1(10) . . . . ?
B3 B2 B8 B9 61.7(17) . . . . ?
B1 B2 B8 B9 -2.2(14) . . . . ?
C1 B4' B8 B3' 30.7(14) . . . . ?
B5 B4' B8 B3' 93.1(16) . . . . ?
B9 B4' B8 B3' 130.4(15) . . . . ?
C1 B4' B8 B7 -58.9(14) . . . . ?
B3' B4' B8 B7 -89.6(16) . . . . ?
B5 B4' B8 B7 3.5(16) . . . . ?
B9 B4' B8 B7 40.8(11) . . . . ?
C1 B4' B8 B2 0.8(13) . . . . ?
B3' B4' B8 B2 -29.9(14) . . . . ?
B5 B4' B8 B2 63.2(13) . . . . ?
B9 B4' B8 B2 100.6(11) . . . . ?
C1 B4' B8 B9 -99.8(11) . . . . ?
B3' B4' B8 B9 -130.4(15) . . . . ?
B5 B4' B8 B9 -37.4(10) . . . . ?
B5 B6 B9 B7 -128.8(13) . . . . ?
C2' B6 B9 B7 -91.6(13) . . . . ?
B4 B6 B9 B7 -91.6(13) . . . . ?
B1 B6 B9 B7 -32.6(11) . . . . ?
C2' B6 B9 B5 37.2(11) . . . . ?
B4 B6 B9 B5 37.2(11) . . . . ?
B7 B6 B9 B5 128.8(13) . . . . ?
B1 B6 B9 B5 96.2(12) . . . . ?
B5 B6 B9 C2 -36.2(11) . . . . ?
B4 B6 B9 C2 1.0(15) . . . . ?
B7 B6 B9 C2 92.6(14) . . . . ?
B1 B6 B9 C2 60.0(14) . . . . ?
B5 B6 B9 B4' -36.2(11) . . . . ?
C2' B6 B9 B4' 1.0(15) . . . . ?
B7 B6 B9 B4' 92.6(14) . . . . ?
B1 B6 B9 B4' 60.0(14) . . . . ?
B5 B6 B9 B8 -96.7(12) . . . . ?
C2' B6 B9 B8 -59.5(13) . . . . ?
B4 B6 B9 B8 -59.5(13) . . . . ?
B7 B6 B9 B8 32.0(11) . . . . ?
B1 B6 B9 B8 -0.6(14) . . . . ?
B2 B7 B9 B6 101.1(12) . . . . ?
B8 B7 B9 B6 142.1(12) . . . . ?
B1 B7 B9 B6 34.9(12) . . . . ?
B2 B7 B9 B5 56.2(16) . . . . ?
B8 B7 B9 B5 97.2(12) . . . . ?
B1 B7 B9 B5 -10.0(18) . . . . ?
B6 B7 B9 B5 -44.9(12) . . . . ?
B2 B7 B9 C2 -2.8(14) . . . . ?
B8 B7 B9 C2 38.2(9) . . . . ?
B1 B7 B9 C2 -68.9(15) . . . . ?
B6 B7 B9 C2 -103.9(11) . . . . ?
B2 B7 B9 B4' -2.8(14) . . . . ?
B8 B7 B9 B4' 38.2(9) . . . . ?
B1 B7 B9 B4' -68.9(15) . . . . ?
B6 B7 B9 B4' -103.9(11) . . . . ?
B2 B7 B9 B8 -41.0(11) . . . . ?
B1 B7 B9 B8 -107.1(15) . . . . ?
B6 B7 B9 B8 -142.1(12) . . . . ?
C1 B5 B9 B6 -101.4(13) . . . . ?
C2 B5 B9 B6 -138.0(13) . . . . ?
B4' B5 B9 B6 -138.0(13) . . . . ?
C2' B5 B9 B6 -39.6(12) . . . . ?
B4 B5 B9 B6 -39.6(12) . . . . ?
C1 B5 B9 B7 -55.3(16) . . . . ?
C2 B5 B9 B7 -92.0(14) . . . . ?
B4' B5 B9 B7 -92.0(14) . . . . ?
C2' B5 B9 B7 6.5(17) . . . . ?
B4 B5 B9 B7 6.5(17) . . . . ?
B6 B5 B9 B7 46.1(13) . . . . ?
C1 B5 B9 C2 36.7(11) . . . . ?
B4 B5 B9 C2 98.4(13) . . . . ?
B6 B5 B9 C2 138.0(13) . . . . ?
C1 B5 B9 B4' 36.7(11) . . . . ?
C2' B5 B9 B4' 98.4(13) . . . . ?
B6 B5 B9 B4' 138.0(13) . . . . ?
C1 B5 B9 B8 1.8(14) . . . . ?
C2 B5 B9 B8 -34.9(10) . . . . ?
B4' B5 B9 B8 -34.9(10) . . . . ?
C2' B5 B9 B8 63.5(14) . . . . ?
B4 B5 B9 B8 63.5(14) . . . . ?
B6 B5 B9 B8 103.1(12) . . . . ?
C1 B4' B9 B6 -0.4(15) . . . . ?
B3' B4' B9 B6 -60.0(16) . . . . ?
B5 B4' B9 B6 37.6(12) . . . . ?
B8 B4' B9 B6 -101.4(13) . . . . ?
C1 B4' B9 B7 64.1(12) . . . . ?
B3' B4' B9 B7 4.5(14) . . . . ?
B5 B4' B9 B7 102.1(11) . . . . ?
B8 B4' B9 B7 -36.9(9) . . . . ?
C1 B4' B9 B5 -38.0(10) . . . . ?
B3' B4' B9 B5 -97.6(14) . . . . ?
B8 B4' B9 B5 -139.0(12) . . . . ?
C1 B4' B9 B8 101.0(12) . . . . ?
B3' B4' B9 B8 41.4(12) . . . . ?
B5 B4' B9 B8 139.0(12) . . . . ?
B3' B8 B9 B6 56.3(16) . . . . ?
B7 B8 B9 B6 -35.2(11) . . . . ?
B2 B8 B9 B6 1.6(14) . . . . ?
C2 B8 B9 B6 98.5(12) . . . . ?
B4' B8 B9 B6 98.5(12) . . . . ?
B3' B8 B9 B7 91.6(15) . . . . ?
B2 B8 B9 B7 36.8(10) . . . . ?
C2 B8 B9 B7 133.8(11) . . . . ?
B4' B8 B9 B7 133.8(11) . . . . ?
B3' B8 B9 B5 -7.2(16) . . . . ?
B7 B8 B9 B5 -98.8(12) . . . . ?
B2 B8 B9 B5 -61.9(13) . . . . ?
C2 B8 B9 B5 35.0(10) . . . . ?
B4' B8 B9 B5 35.0(10) . . . . ?
B7 B8 B9 C2 -133.8(11) . . . . ?
B2 B8 B9 C2 -96.9(11) . . . . ?
B3' B8 B9 B4' -42.2(13) . . . . ?
B7 B8 B9 B4' -133.8(11) . . . . ?
B2 B8 B9 B4' -96.9(11) . . . . ?
B4 B3 C1 C4 -107.0(13) . . . . ?
B2 B3 C1 C4 145.0(14) . . . . ?
B1 B3 C1 C4 -148.3(12) . . . . ?
B4 B3 C1 C2 107.8(12) . . . . ?
B2 B3 C1 C2 0(2) . . . . ?
B1 B3 C1 C2 66.5(18) . . . . ?
B4 B3 C1 B5 37.0(12) . . . . ?
B2 B3 C1 B5 -71(2) . . . . ?
B1 B3 C1 B5 -4.3(19) . . . . ?
B2 B3 C1 B4 -108(2) . . . . ?
B1 B3 C1 B4 -41.3(12) . . . . ?
B2 B3' C1 C4 -145.2(16) . . . . ?
B8 B3' C1 C4 142.6(15) . . . . ?
B4' B3' C1 C4 108.6(14) . . . . ?
B2 B3' C1 B4' 106(2) . . . . ?
B8 B3' C1 B4' 33.9(15) . . . . ?
B2 B3' C1 B5 62(2) . . . . ?
B8 B3' C1 B5 -11(2) . . . . ?
B4' B3' C1 B5 -44.5(14) . . . . ?
B2 B3' C1 C2' -6(2) . . . . ?
B8 B3' C1 C2' -78.3(19) . . . . ?
B4' B3' C1 C2' -112.2(11) . . . . ?
B3' B4' C1 C4 -114.9(16) . . . . ?
B5 B4' C1 C4 110.6(13) . . . . ?
B8 B4' C1 C4 -145.7(10) . . . . ?
B9 B4' C1 C4 149.2(11) . . . . ?
B5 B4' C1 B3' -134.4(15) . . . . ?
B8 B4' C1 B3' -30.7(14) . . . . ?
B9 B4' C1 B3' -95.9(16) . . . . ?
B3' B4' C1 B5 134.4(15) . . . . ?
B8 B4' C1 B5 103.7(12) . . . . ?
B9 B4' C1 B5 38.6(11) . . . . ?
B3' B4' C1 C2' 95.4(15) . . . . ?
B5 B4' C1 C2' -39.1(11) . . . . ?
B8 B4' C1 C2' 64.6(13) . . . . ?
B9 B4' C1 C2' -0.5(15) . . . . ?
C2 B5 C1 C4 -109.9(12) . . . . ?
B4' B5 C1 C4 -109.9(12) . . . . ?
C2' B5 C1 C4 109.0(11) . . . . ?
B4 B5 C1 C4 109.0(11) . . . . ?
B9 B5 C1 C4 -149.3(11) . . . . ?
B6 B5 C1 C4 148.7(10) . . . . ?
C2 B5 C1 B3 106.2(14) . . . . ?
B4 B5 C1 B3 -34.9(12) . . . . ?
B9 B5 C1 B3 66.8(15) . . . . ?
B6 B5 C1 B3 4.8(16) . . . . ?
B4' B5 C1 B3' 44.3(15) . . . . ?
C2' B5 C1 B3' -96.7(15) . . . . ?
B9 B5 C1 B3' 4.9(18) . . . . ?
B6 B5 C1 B3' -57.1(17) . . . . ?
B4 B5 C1 C2 -141.0(11) . . . . ?
B9 B5 C1 C2 -39.4(11) . . . . ?
B6 B5 C1 C2 -101.4(12) . . . . ?
C2' B5 C1 B4' -141.0(11) . . . . ?
B9 B5 C1 B4' -39.4(11) . . . . ?
B6 B5 C1 B4' -101.4(12) . . . . ?
C2 B5 C1 B4 141.0(11) . . . . ?
B9 B5 C1 B4 101.7(12) . . . . ?
B6 B5 C1 B4 39.7(10) . . . . ?
B4' B5 C1 C2' 141.0(11) . . . . ?
B9 B5 C1 C2' 101.7(12) . . . . ?
B6 B5 C1 C2' 39.7(10) . . . . ?
B3 B4 C1 C4 108.1(15) . . . . ?
B1 B4 C1 C4 146.1(10) . . . . ?
B5 B4 C1 C4 -110.4(12) . . . . ?
B6 B4 C1 C4 -148.7(11) . . . . ?
B1 B4 C1 B3 38.0(13) . . . . ?
B5 B4 C1 B3 141.5(14) . . . . ?
B6 B4 C1 B3 103.2(14) . . . . ?
B3 B4 C1 C2 -102.0(15) . . . . ?
B1 B4 C1 C2 -64.1(14) . . . . ?
B5 B4 C1 C2 39.4(11) . . . . ?
B6 B4 C1 C2 1.1(14) . . . . ?
B3 B4 C1 B5 -141.5(14) . . . . ?
B1 B4 C1 B5 -103.5(11) . . . . ?
B6 B4 C1 B5 -38.3(11) . . . . ?
C4 C1 C2 B5 110.6(13) . . . . ?
B3 C1 C2 B5 -104.1(16) . . . . ?
B4 C1 C2 B5 -39.1(11) . . . . ?
C4 C1 C2 B8 -145.7(10) . . . . ?
B3 C1 C2 B8 -0.4(18) . . . . ?
B5 C1 C2 B8 103.7(12) . . . . ?
B4 C1 C2 B8 64.6(13) . . . . ?
C4 C1 C2 B9 149.2(11) . . . . ?
B3 C1 C2 B9 -65.5(17) . . . . ?
B5 C1 C2 B9 38.6(11) . . . . ?
B4 C1 C2 B9 -0.5(15) . . . . ?
B4 B5 C2 C1 34.0(9) . . . . ?
B9 B5 C2 C1 136.4(12) . . . . ?
B6 B5 C2 C1 99.0(12) . . . . ?
C1 B5 C2 B8 -98.2(12) . . . . ?
B4 B5 C2 B8 -64.2(13) . . . . ?
B9 B5 C2 B8 38.2(11) . . . . ?
B6 B5 C2 B8 0.8(15) . . . . ?
C1 B5 C2 B9 -136.4(12) . . . . ?
B4 B5 C2 B9 -102.4(12) . . . . ?
B6 B5 C2 B9 -37.4(11) . . . . ?
B7 B8 C2 C1 -58.9(14) . . . . ?
B2 B8 C2 C1 0.8(13) . . . . ?
B9 B8 C2 C1 -99.8(11) . . . . ?
B7 B8 C2 B5 3.5(16) . . . . ?
B2 B8 C2 B5 63.2(13) . . . . ?
B9 B8 C2 B5 -37.4(10) . . . . ?
B7 B8 C2 B9 40.8(11) . . . . ?
B2 B8 C2 B9 100.6(11) . . . . ?
B6 B9 C2 C1 -0.4(15) . . . . ?
B7 B9 C2 C1 64.1(12) . . . . ?
B5 B9 C2 C1 -38.0(10) . . . . ?
B8 B9 C2 C1 101.0(12) . . . . ?
B6 B9 C2 B5 37.6(12) . . . . ?
B7 B9 C2 B5 102.1(11) . . . . ?
B8 B9 C2 B5 139.0(12) . . . . ?
B6 B9 C2 B8 -101.4(13) . . . . ?
B7 B9 C2 B8 -36.9(9) . . . . ?
B5 B9 C2 B8 -139.0(12) . . . . ?
C4 C1 C2' B1 146.1(10) . . . . ?
B3' C1 C2' B1 4.6(15) . . . . ?
B4' C1 C2' B1 -64.1(14) . . . . ?
B5 C1 C2' B1 -103.5(11) . . . . ?
C4 C1 C2' B5 -110.4(12) . . . . ?
B3' C1 C2' B5 108.2(14) . . . . ?
B4' C1 C2' B5 39.4(11) . . . . ?
C4 C1 C2' B6 -148.7(11) . . . . ?
B3' C1 C2' B6 69.9(15) . . . . ?
B4' C1 C2' B6 1.1(14) . . . . ?
B5 C1 C2' B6 -38.3(11) . . . . ?
B2 B1 C2' C1 -2.2(13) . . . . ?
B7 B1 C2' C1 55.2(14) . . . . ?
B6 B1 C2' C1 98.6(11) . . . . ?
B2 B1 C2' B5 -62.8(13) . . . . ?
B7 B1 C2' B5 -5.4(15) . . . . ?
B6 B1 C2' B5 38.1(11) . . . . ?
B2 B1 C2' B6 -100.8(11) . . . . ?
B7 B1 C2' B6 -43.4(12) . . . . ?
B4' B5 C2' C1 -32.9(9) . . . . ?
B9 B5 C2' C1 -98.1(13) . . . . ?
B6 B5 C2' C1 -136.4(11) . . . . ?
C1 B5 C2' B1 97.3(11) . . . . ?
B4' B5 C2' B1 64.4(13) . . . . ?
B9 B5 C2' B1 -0.7(16) . . . . ?
B6 B5 C2' B1 -39.1(11) . . . . ?
C1 B5 C2' B6 136.4(11) . . . . ?
B4' B5 C2' B6 103.5(12) . . . . ?
B9 B5 C2' B6 38.3(11) . . . . ?
B9 B6 C2' C1 -1.3(14) . . . . ?
B5 B6 C2' C1 36.9(10) . . . . ?
B7 B6 C2' C1 -61.3(12) . . . . ?
B1 B6 C2' C1 -101.2(10) . . . . ?
B9 B6 C2' B1 100.0(12) . . . . ?
B5 B6 C2' B1 138.1(12) . . . . ?
B7 B6 C2' B1 39.9(10) . . . . ?
B9 B6 C2' B5 -38.2(12) . . . . ?
B7 B6 C2' B5 -98.2(12) . . . . ?
B1 B6 C2' B5 -138.1(12) . . . . ?
C7 N1 C3 C4 -2.9(15) . . . . ?
Ir1 N1 C3 C4 -174.5(8) . . . . ?
N1 C3 C4 C5 3.0(16) . . . . ?
N1 C3 C4 C1 -178.5(9) . . . . ?
B3 C1 C4 C5 -88.9(17) . . . . ?
B3' C1 C4 C5 -22(2) . . . . ?
C2 C1 C4 C5 54.4(16) . . . . ?
B4' C1 C4 C5 54.4(16) . . . . ?
B5 C1 C4 C5 129.6(13) . . . . ?
B4 C1 C4 C5 -156.4(11) . . . . ?
C2' C1 C4 C5 -156.4(11) . . . . ?
B3 C1 C4 C3 92.5(16) . . . . ?
B3' C1 C4 C3 159.5(15) . . . . ?
C2 C1 C4 C3 -124.2(12) . . . . ?
B4' C1 C4 C3 -124.2(12) . . . . ?
B5 C1 C4 C3 -48.9(15) . . . . ?
B4 C1 C4 C3 25.1(15) . . . . ?
C2' C1 C4 C3 25.1(15) . . . . ?
C3 C4 C5 C6 -2.1(18) . . . . ?
C1 C4 C5 C6 179.4(11) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C3 N1 C7 C6 2.0(15) . . . . ?
Ir1 N1 C7 C6 173.9(8) . . . . ?
C3 N1 C7 C8 178.7(9) . . . . ?
Ir1 N1 C7 C8 -9.5(11) . . . . ?
C5 C6 C7 N1 -1.3(19) . . . . ?
C5 C6 C7 C8 -177.3(12) . . . . ?
N1 C7 C8 C9 6.7(13) . . . . ?
C6 C7 C8 C9 -177.1(11) . . . . ?
N1 C7 C8 C13 -171.4(10) . . . . ?
C6 C7 C8 C13 4.8(18) . . . . ?
C13 C8 C9 C10 1.1(14) . . . . ?
C7 C8 C9 C10 -177.0(9) . . . . ?
C13 C8 C9 Ir1 177.0(8) . . . . ?
C7 C8 C9 Ir1 -1.1(12) . . . . ?
C8 C9 C10 C11 0.3(16) . . . . ?
Ir1 C9 C10 C11 -174.8(9) . . . . ?
C9 C10 C11 C12 -3.0(18) . . . . ?
C10 C11 C12 C13 4.6(19) . . . . ?
C11 C12 C13 C8 -3.3(18) . . . . ?
C9 C8 C13 C12 0.4(17) . . . . ?
C7 C8 C13 C12 178.4(10) . . . . ?
C18 N2 C14 C15 -2.4(18) . . . . ?
Ir1 N2 C14 C15 -178.3(11) . . . . ?
N2 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 C17 -4(2) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C16 C17 C18 N2 -2(2) . . . . ?
C16 C17 C18 C19 179.3(13) . . . . ?
C14 N2 C18 C17 1.2(16) . . . . ?
Ir1 N2 C18 C17 177.4(9) . . . . ?
C14 N2 C18 C19 179.9(9) . . . . ?
Ir1 N2 C18 C19 -3.8(12) . . . . ?
C17 C18 C19 C24 2.0(17) . . . . ?
N2 C18 C19 C24 -176.7(10) . . . . ?
C17 C18 C19 C20 -179.7(11) . . . . ?
N2 C18 C19 C20 1.6(13) . . . . ?
C24 C19 C20 C21 1.1(16) . . . . ?
C18 C19 C20 C21 -177.0(8) . . . . ?
C24 C19 C20 Ir1 179.4(10) . . . . ?
C18 C19 C20 Ir1 1.2(11) . . . . ?
C19 C20 C21 C22 1.0(15) . . . . ?
Ir1 C20 C21 C22 -176.9(9) . . . . ?
C20 C21 C22 C23 -4.5(19) . . . . ?
C21 C22 C23 C24 5.7(18) . . . . ?
C20 C19 C24 C23 0.3(18) . . . . ?
C18 C19 C24 C23 178.3(9) . . . . ?
C22 C23 C24 C19 -3.6(17) . . . . ?
C29 N3 C25 C26 -2.3(15) . . . . ?
Ir1 N3 C25 C26 -178.6(8) . . . . ?
N3 C25 C26 C27 0.9(18) . . . . ?
C25 C26 C27 C28 0.8(17) . . . . ?
C25 C26 C27 C35 -178.2(11) . . . . ?
C26 C27 C28 C29 -1.0(16) . . . . ?
C35 C27 C28 C29 178.0(10) . . . . ?
C27 C28 C29 N3 -0.4(16) . . . . ?
C27 C28 C29 C30 -179.2(10) . . . . ?
C25 N3 C29 C28 2.1(15) . . . . ?
Ir1 N3 C29 C28 178.7(8) . . . . ?
C25 N3 C29 C30 -179.0(9) . . . . ?
Ir1 N3 C29 C30 -2.4(11) . . . . ?
C34 N4 C30 C31 2.2(15) . . . . ?
Ir1 N4 C30 C31 -177.5(7) . . . . ?
C34 N4 C30 C29 -176.7(9) . . . . ?
Ir1 N4 C30 C29 3.6(11) . . . . ?
C28 C29 C30 N4 178.1(10) . . . . ?
N3 C29 C30 N4 -0.7(12) . . . . ?
C28 C29 C30 C31 -0.8(16) . . . . ?
N3 C29 C30 C31 -179.6(9) . . . . ?
N4 C30 C31 C32 -1.5(16) . . . . ?
C29 C30 C31 C32 177.4(10) . . . . ?
C30 C31 C32 C33 0.3(17) . . . . ?
C30 C31 C32 C39 -178.0(11) . . . . ?
C31 C32 C33 C34 0.1(18) . . . . ?
C39 C32 C33 C34 178.4(11) . . . . ?
C30 N4 C34 C33 -1.8(16) . . . . ?
Ir1 N4 C34 C33 177.9(8) . . . . ?
C32 C33 C34 N4 0.7(18) . . . . ?
C26 C27 C35 C38 65.5(16) . . . . ?
C28 C27 C35 C38 -113.4(14) . . . . ?
C26 C27 C35 C37 -51.1(15) . . . . ?
C28 C27 C35 C37 130.0(12) . . . . ?
C26 C27 C35 C36 -165.3(12) . . . . ?
C28 C27 C35 C36 15.8(16) . . . . ?
C33 C32 C39 C40 -166.9(15) . . . . ?
C31 C32 C39 C40 11(2) . . . . ?
C33 C32 C39 C41 52.2(18) . . . . ?
C31 C32 C39 C41 -129.6(14) . . . . ?
C33 C32 C39 C42 -50.9(17) . . . . ?
C31 C32 C39 C42 127.3(14) . . . . ?

_refine_diff_density_max         2.825
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.203




####################################################################### 
# 
# 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_Ir2
_database_code_depnum_ccdc_archive 'CCDC 2094989'
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 B9 Ir N4'
_chemical_formula_weight         900.35

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'
B B 0.0013 0.0007 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.6519(7)
_cell_length_b                   14.2649(7)
_cell_length_c                   23.4999(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.7060(10)
_cell_angle_gamma                90
_cell_volume                     4679.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.61

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    2.885
_shelx_estimated_absorpt_T_min   0.392
_shelx_estimated_absorpt_T_max   0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3915
_exptl_absorpt_correction_T_max  0.4494
_exptl_absorpt_process_details   sadabs
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35583
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9183
_reflns_number_gt                7112
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0883P)²+13.1937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9183
_refine_ls_number_parameters     547
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_restrained_S_all      0.820
_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 0.38238(2) 0.42593(2) 0.20245(2) 0.03408(9) Uani 1 1 d . . . . .
N1 N 0.3157(3) 0.3838(3) 0.26285(18) 0.0408(10) Uani 1 1 d . . . . .
N2 N 0.4956(3) 0.3411(3) 0.2446(2) 0.0414(10) Uani 1 1 d . . . . .
N3 N 0.2707(3) 0.5029(3) 0.15334(18) 0.0417(10) Uani 1 1 d . . . . .
N4 N 0.4429(3) 0.4911(3) 0.14673(18) 0.0353(9) Uani 1 1 d . . . . .
B1 B 0.5801(10) 0.9569(8) 0.3119(6) 0.098(3) Uani 1 1 d . U . . .
H1 H 0.533848 1.015876 0.315540 0.117 Uiso 1 1 calc R U . A 1
B2 B 0.5689(8) 0.9217(6) 0.2361(6) 0.079(3) Uani 1 1 d D . . . .
H2 H 0.538362 0.964536 0.195901 0.095 Uiso 1 1 calc R U . B 2
B3 B 0.5509(5) 0.8024(5) 0.2362(4) 0.0557(18) Uani 1 1 d D . . . .
H3 H 0.505531 0.768224 0.195487 0.067 Uiso 1 1 calc R U . C 2
B4 B 0.6490(7) 0.7500(8) 0.2819(5) 0.086(3) Uani 1 1 d . . . . .
H4 H 0.674047 0.681019 0.271967 0.104 Uiso 1 1 calc R U . . .
B5 B 0.6525(8) 0.7789(8) 0.3542(5) 0.090(3) Uani 1 1 d D . . . .
H5 H 0.676198 0.730898 0.392479 0.108 Uiso 1 1 calc R U . D 1
B6 B 0.6805(10) 0.8986(8) 0.3619(6) 0.109(4) Uani 1 1 d D . . . .
H6 H 0.724339 0.928053 0.404767 0.131 Uiso 1 1 calc R U . E 1
B7 B 0.6813(10) 0.9398(7) 0.2905(5) 0.099(4) Uani 1 1 d . . . . .
H7 H 0.725979 0.999874 0.286362 0.119 Uiso 1 1 calc R U . . .
B8 B 0.6627(6) 0.8427(7) 0.2413(4) 0.070(2) Uani 1 1 d D . . . .
H8 H 0.694710 0.836865 0.204745 0.084 Uiso 1 1 calc R U . . .
B9 B 0.7323(7) 0.8304(7) 0.3182(4) 0.083(3) Uani 1 1 d D . . . .
H9 H 0.809965 0.817325 0.332410 0.100 Uiso 1 1 calc R U . . .
H1B H 0.494(3) 0.8737(11) 0.249(4) 0.100 Uiso 0.639(11) 1 d D U P F 1
H1B' H 0.605(6) 0.851(2) 0.375(5) 0.100 Uiso 0.361(11) 1 d D U P F 2
C1 C 0.5488(4) 0.7691(4) 0.3014(3) 0.0497(14) Uani 1 1 d . . . . .
C2 C 0.5566(8) 0.8576(7) 0.3437(5) 0.060(2) Uani 0.639(11) 1 d . U P F 1
H2A H 0.492458 0.867012 0.358121 0.072 Uiso 0.639(11) 1 calc R U P F 1
C2' C 0.5066(14) 0.8762(12) 0.2855(9) 0.060(2) Uani 0.361(11) 1 d . . P F 2
H2' H 0.442387 0.890322 0.299070 0.072 Uiso 0.361(11) 1 calc R U P F 2
C3 C 0.2714(4) 0.3011(4) 0.2614(2) 0.0473(14) Uani 1 1 d . . . . .
H3A H 0.274284 0.257366 0.232680 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2219(5) 0.2784(5) 0.3007(3) 0.0663(19) Uani 1 1 d . . . . .
H4A H 0.192133 0.220358 0.298599 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2171(5) 0.3434(5) 0.3432(3) 0.068(2) Uani 1 1 d . . . . .
H5A H 0.182198 0.330562 0.369409 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2641(5) 0.4266(5) 0.3462(3) 0.0580(17) Uani 1 1 d . . . . .
H6A H 0.262837 0.469976 0.375504 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3135(4) 0.4470(4) 0.3065(2) 0.0454(14) Uani 1 1 d . . . . .
C8 C 0.3688(4) 0.5333(4) 0.3058(2) 0.0405(12) Uani 1 1 d . . . . .
C9 C 0.4175(3) 0.5363(4) 0.2626(2) 0.0339(11) Uani 1 1 d . . . . .
C10 C 0.4755(3) 0.6134(4) 0.2634(2) 0.0353(11) Uani 1 1 d . . . . .
H10 H 0.509150 0.615899 0.235699 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4859(4) 0.6871(4) 0.3035(2) 0.0407(12) Uani 1 1 d . . . . .
C12 C 0.4336(4) 0.6831(4) 0.3444(3) 0.0483(13) Uani 1 1 d . . . . .
H12 H 0.437283 0.732816 0.370617 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3769(4) 0.6074(5) 0.3465(3) 0.0505(14) Uani 1 1 d . . . . .
H13 H 0.344066 0.605037 0.374661 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5644(4) 0.3651(4) 0.2950(3) 0.0502(14) Uani 1 1 d . . . . .
H14 H 0.562341 0.423888 0.311646 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6374(4) 0.3050(5) 0.3224(3) 0.0624(18) Uani 1 1 d . . . . .
H15 H 0.684164 0.322623 0.357397 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6407(5) 0.2177(6) 0.2973(4) 0.077(2) Uani 1 1 d . . . . .
H16 H 0.689860 0.176076 0.315283 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5715(5) 0.1932(4) 0.2461(3) 0.0640(18) Uani 1 1 d . . . . .
H17 H 0.573789 0.134866 0.228960 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4978(4) 0.2549(4) 0.2196(3) 0.0484(14) Uani 1 1 d . . . . .
C19 C 0.4181(4) 0.2361(4) 0.1659(3) 0.0486(14) Uani 1 1 d . . . . .
C20 C 0.3498(4) 0.3079(4) 0.1485(2) 0.0410(12) Uani 1 1 d . . . . .
C21 C 0.2728(4) 0.2908(5) 0.0970(3) 0.0534(15) Uani 1 1 d . . . . .
H21 H 0.225878 0.336589 0.083923 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2639(5) 0.2075(5) 0.0646(3) 0.0604(17) Uani 1 1 d . . . . .
H22 H 0.211620 0.198223 0.030789 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3329(5) 0.1392(5) 0.0828(3) 0.0644(18) Uani 1 1 d . . . . .
H23 H 0.328225 0.084159 0.060934 0.077 Uiso 1 1 calc R U . . .
C24 C 0.4083(5) 0.1526(5) 0.1334(3) 0.0623(17) Uani 1 1 d . . . . .
H24 H 0.453708 0.105425 0.146334 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5352(4) 0.4853(4) 0.1481(2) 0.0432(12) Uani 1 1 d . . . . .
H25 H 0.573772 0.440671 0.172984 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5753(5) 0.5411(5) 0.1151(3) 0.0543(15) Uani 1 1 d . . . . .
H26 H 0.640027 0.534807 0.118705 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5205(5) 0.6074(5) 0.0760(3) 0.0601(17) Uani 1 1 d . . . . .
C28 C 0.4251(5) 0.6132(4) 0.0739(3) 0.0564(16) Uani 1 1 d . . . . .
H28 H 0.385416 0.656245 0.048221 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3874(4) 0.5561(4) 0.1092(2) 0.0419(13) Uani 1 1 d . . . . .
C30 C 0.2878(4) 0.5600(4) 0.1115(2) 0.0446(13) Uani 1 1 d . . . . .
C31 C 0.2171(5) 0.6176(5) 0.0760(2) 0.0592(17) Uani 1 1 d . . . . .
H31 H 0.230413 0.654917 0.047006 0.071 Uiso 1 1 calc R U . . .
C32 C 0.1270(5) 0.6200(6) 0.0831(3) 0.071(2) Uani 1 1 d . . . . .
C33 C 0.1106(5) 0.5594(6) 0.1254(3) 0.071(2) Uani 1 1 d . . . . .
H33 H 0.050344 0.557126 0.130778 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1827(4) 0.5029(5) 0.1592(3) 0.0575(16) Uani 1 1 d . . . . .
H34 H 0.169926 0.463241 0.187281 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5641(6) 0.6695(5) 0.0390(3) 0.083(2) Uani 1 1 d D U . . .
C36 C 0.4951(10) 0.6830(11) -0.0230(4) 0.096(5) Uani 0.670(13) 1 d D U P G 1
H36A H 0.446058 0.726572 -0.021392 0.144 Uiso 0.670(13) 1 calc R U P G 1
H36B H 0.466399 0.623920 -0.038065 0.144 Uiso 0.670(13) 1 calc R U P G 1
H36C H 0.529134 0.707005 -0.048933 0.144 Uiso 0.670(13) 1 calc R U P G 1
C37 C 0.6544(11) 0.6174(12) 0.0313(8) 0.140(6) Uani 0.670(13) 1 d D U P G 1
H37A H 0.687005 0.657901 0.011223 0.210 Uiso 0.670(13) 1 calc R U P G 1
H37B H 0.634223 0.561550 0.008040 0.210 Uiso 0.670(13) 1 calc R U P G 1
H37C H 0.696963 0.600913 0.069843 0.210 Uiso 0.670(13) 1 calc R U P G 1
C38 C 0.5964(12) 0.7604(7) 0.0704(5) 0.096(4) Uani 0.670(13) 1 d D U P G 1
H38A H 0.541680 0.794646 0.073489 0.145 Uiso 0.670(13) 1 calc R U P G 1
H38B H 0.629062 0.796572 0.048165 0.145 Uiso 0.670(13) 1 calc R U P G 1
H38C H 0.639019 0.748244 0.109674 0.145 Uiso 0.670(13) 1 calc R U P G 1
C39 C 0.0483(5) 0.6882(6) 0.0474(3) 0.092(3) Uani 1 1 d D U . . .
C40 C 0.0093(11) 0.7403(11) 0.0917(6) 0.086(4) Uani 0.74(2) 1 d D U P H 1
H40A H -0.010388 0.695879 0.116372 0.129 Uiso 0.74(2) 1 calc R U P H 1
H40B H -0.044641 0.777780 0.070321 0.129 Uiso 0.74(2) 1 calc R U P H 1
H40C H 0.058374 0.780086 0.116397 0.129 Uiso 0.74(2) 1 calc R U P H 1
C41 C 0.0892(9) 0.7609(10) 0.0113(6) 0.095(4) Uani 0.74(2) 1 d D U P H 1
H41A H 0.037539 0.797378 -0.013898 0.143 Uiso 0.74(2) 1 calc R U P H 1
H41B H 0.121063 0.728087 -0.012891 0.143 Uiso 0.74(2) 1 calc R U P H 1
H41C H 0.133875 0.801540 0.038572 0.143 Uiso 0.74(2) 1 calc R U P H 1
C42 C -0.0270(10) 0.6326(10) 0.0019(8) 0.118(5) Uani 0.74(2) 1 d D U P H 1
H42A H -0.060120 0.592696 0.022028 0.177 Uiso 0.74(2) 1 calc R U P H 1
H42B H 0.002967 0.594993 -0.021183 0.177 Uiso 0.74(2) 1 calc R U P H 1
H42C H -0.071870 0.674772 -0.024009 0.177 Uiso 0.74(2) 1 calc R U P H 1
C36' C 0.526(2) 0.643(2) -0.0264(6) 0.096(5) Uani 0.330(13) 1 d D . P G 2
H36D H 0.458055 0.633072 -0.036932 0.144 Uiso 0.330(13) 1 calc R U P G 2
H36E H 0.556743 0.586974 -0.033429 0.144 Uiso 0.330(13) 1 calc R U P G 2
H36F H 0.538757 0.693162 -0.050302 0.144 Uiso 0.330(13) 1 calc R U P G 2
C37' C 0.523(2) 0.7656(13) 0.0495(15) 0.140(6) Uani 0.330(13) 1 d D . P G 2
H37D H 0.517153 0.767501 0.089044 0.210 Uiso 0.330(13) 1 calc R U P G 2
H37E H 0.461283 0.774393 0.020731 0.210 Uiso 0.330(13) 1 calc R U P G 2
H37F H 0.565530 0.814548 0.045218 0.210 Uiso 0.330(13) 1 calc R U P G 2
C38' C 0.6737(8) 0.6735(19) 0.0605(11) 0.096(4) Uani 0.330(13) 1 d D . P G 2
H38D H 0.695314 0.721414 0.038984 0.145 Uiso 0.330(13) 1 calc R U P G 2
H38E H 0.699123 0.613990 0.053595 0.145 Uiso 0.330(13) 1 calc R U P G 2
H38F H 0.695452 0.687467 0.102457 0.145 Uiso 0.330(13) 1 calc R U P G 2
C40' C 0.036(3) 0.769(2) 0.0880(17) 0.086(4) Uani 0.26(2) 1 d D . P H 2
H40D H -0.021506 0.803080 0.068331 0.129 Uiso 0.26(2) 1 calc R U P H 2
H40E H 0.090017 0.809933 0.096206 0.129 Uiso 0.26(2) 1 calc R U P H 2
H40F H 0.030911 0.743452 0.124863 0.129 Uiso 0.26(2) 1 calc R U P H 2
C41' C 0.065(3) 0.725(3) -0.0092(12) 0.095(4) Uani 0.26(2) 1 d D . P H 2
H41D H 0.010414 0.760436 -0.031679 0.143 Uiso 0.26(2) 1 calc R U P H 2
H41E H 0.074835 0.673139 -0.032809 0.143 Uiso 0.26(2) 1 calc R U P H 2
H41F H 0.120859 0.764363 0.001149 0.143 Uiso 0.26(2) 1 calc R U P H 2
C42' C -0.044(2) 0.627(2) 0.032(2) 0.118(5) Uani 0.26(2) 1 d D . P H 2
H42D H -0.050158 0.599829 0.068081 0.177 Uiso 0.26(2) 1 calc R U P H 2
H42E H -0.038777 0.577577 0.005262 0.177 Uiso 0.26(2) 1 calc R U P H 2
H42F H -0.098516 0.664899 0.013468 0.177 Uiso 0.26(2) 1 calc R U P H 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 N3 2.016(4) . ?
Ir1 N4 2.018(4) . ?
Ir1 N1 2.043(4) . ?
Ir1 N2 2.049(4) . ?
Ir1 C9 2.074(5) . ?
Ir1 C20 2.075(5) . ?
N1 C3 1.341(7) . ?
N1 C7 1.374(7) . ?
N2 C14 1.346(7) . ?
N2 C18 1.368(7) . ?
N3 C34 1.338(7) . ?
N3 C30 1.358(7) . ?
N4 C25 1.346(6) . ?
N4 C29 1.364(7) . ?
B1 C2' 1.57(2) . ?
B1 C2 1.684(14) . ?
B1 B7 1.722(19) . ?
B1 B6 1.78(2) . ?
B1 B2 1.809(17) . ?
B1 H1 1.1000 . ?
B2 B3 1.722(11) . ?
B2 B8 1.753(12) . ?
B2 B7 1.770(17) . ?
B2 C2' 1.801(19) . ?
B2 H2 1.1000 . ?
B2 H1B 1.411(10) . ?
B3 C1 1.612(10) . ?
B3 B4 1.684(13) . ?
B3 B8 1.705(10) . ?
B3 C2' 1.82(2) . ?
B3 H3 1.1000 . ?
B3 H1B 1.412(10) . ?
B4 B8 1.677(14) . ?
B4 C1 1.688(11) . ?
B4 B9 1.702(13) . ?
B4 B5 1.733(15) . ?
B4 H4 1.1000 . ?
B5 C1 1.649(12) . ?
B5 B6 1.753(14) . ?
B5 C2 1.757(16) . ?
B5 B9 1.795(13) . ?
B5 H5 1.1000 . ?
B5 H1B' 1.407(10) . ?
B6 B9 1.747(16) . ?
B6 B7 1.781(16) . ?
B6 C2 1.830(16) . ?
B6 H6 1.1000 . ?
B6 H1B' 1.406(10) . ?
B7 B9 1.768(16) . ?
B7 B8 1.772(15) . ?
B7 H7 1.1000 . ?
B8 B9 1.794(13) . ?
B8 H8 1.1000 . ?
B9 H9 1.1000 . ?
C1 C11 1.500(8) . ?
C1 C2 1.589(11) . ?
C1 C2' 1.648(19) . ?
C2 H2A 1.1000 . ?
C2' H2' 1.1000 . ?
C3 C4 1.374(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.364(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.375(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.477(8) . ?
C8 C13 1.406(8) . ?
C8 C9 1.407(7) . ?
C9 C10 1.387(7) . ?
C10 C11 1.388(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(7) . ?
C12 C13 1.373(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.369(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.459(8) . ?
C19 C24 1.399(9) . ?
C19 C20 1.403(8) . ?
C20 C21 1.403(8) . ?
C21 C22 1.395(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.364(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(9) . ?
C27 C35 1.513(8) . ?
C28 C29 1.393(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.477(8) . ?
C30 C31 1.386(8) . ?
C31 C32 1.381(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(11) . ?
C32 C39 1.545(9) . ?
C33 C34 1.374(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C38 1.495(8) . ?
C35 C36 1.513(8) . ?
C35 C36' 1.515(9) . ?
C35 C38' 1.531(9) . ?
C35 C37' 1.546(10) . ?
C35 C37 1.575(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C42 1.507(8) . ?
C39 C41' 1.519(10) . ?
C39 C40 1.525(8) . ?
C39 C40' 1.540(10) . ?
C39 C42' 1.553(10) . ?
C39 C41 1.570(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?

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
N3 Ir1 N4 79.49(17) . . ?
N3 Ir1 N1 94.70(18) . . ?
N4 Ir1 N1 169.67(18) . . ?
N3 Ir1 N2 174.30(18) . . ?
N4 Ir1 N2 97.80(16) . . ?
N1 Ir1 N2 88.71(18) . . ?
N3 Ir1 C9 88.10(18) . . ?
N4 Ir1 C9 91.47(17) . . ?
N1 Ir1 C9 79.73(18) . . ?
N2 Ir1 C9 97.02(19) . . ?
N3 Ir1 C20 95.5(2) . . ?
N4 Ir1 C20 92.43(18) . . ?
N1 Ir1 C20 96.65(18) . . ?
N2 Ir1 C20 79.5(2) . . ?
C9 Ir1 C20 175.10(19) . . ?
C3 N1 C7 118.3(4) . . ?
C3 N1 Ir1 124.9(4) . . ?
C7 N1 Ir1 116.8(3) . . ?
C14 N2 C18 119.8(5) . . ?
C14 N2 Ir1 123.7(4) . . ?
C18 N2 Ir1 116.4(4) . . ?
C34 N3 C30 118.1(5) . . ?
C34 N3 Ir1 125.5(4) . . ?
C30 N3 Ir1 116.4(4) . . ?
C25 N4 C29 117.1(4) . . ?
C25 N4 Ir1 126.3(4) . . ?
C29 N4 Ir1 116.1(3) . . ?
C2' B1 B7 109.2(10) . . ?
C2 B1 B7 108.7(8) . . ?
C2' B1 B6 104.4(11) . . ?
C2 B1 B6 63.6(7) . . ?
B7 B1 B6 61.0(7) . . ?
C2' B1 B2 63.9(8) . . ?
C2 B1 B2 103.5(8) . . ?
B7 B1 B2 60.1(7) . . ?
B6 B1 B2 109.2(8) . . ?
C2 B1 H1 113.2 . . ?
B7 B1 H1 137.4 . . ?
B6 B1 H1 135.2 . . ?
B2 B1 H1 114.5 . . ?
B3 B2 B8 58.8(5) . . ?
B3 B2 B7 104.6(7) . . ?
B8 B2 B7 60.4(6) . . ?
B3 B2 C2' 62.3(7) . . ?
B8 B2 C2' 105.3(8) . . ?
B7 B2 C2' 97.5(10) . . ?
B3 B2 B1 103.9(7) . . ?
B8 B2 B1 106.0(8) . . ?
B7 B2 B1 57.5(7) . . ?
C2' B2 B1 51.5(8) . . ?
B3 B2 H2 121.9 . . ?
B8 B2 H2 121.5 . . ?
B7 B2 H2 125.8 . . ?
C2' B2 H2 126.9 . . ?
B1 B2 H2 125.7 . . ?
B3 B2 H1B 52.5(5) . . ?
B8 B2 H1B 108.8(12) . . ?
B7 B2 H1B 122(4) . . ?
B1 B2 H1B 76(3) . . ?
C1 B3 B4 61.6(5) . . ?
C1 B3 B8 109.2(6) . . ?
B4 B3 B8 59.3(5) . . ?
C1 B3 B2 109.8(7) . . ?
B4 B3 B2 109.8(7) . . ?
B8 B3 B2 61.5(5) . . ?
C1 B3 C2' 56.9(7) . . ?
B4 B3 C2' 104.6(9) . . ?
B8 B3 C2' 106.3(8) . . ?
B2 B3 C2' 61.0(7) . . ?
C1 B3 H3 121.0 . . ?
B4 B3 H3 122.1 . . ?
B8 B3 H3 121.6 . . ?
B2 B3 H3 119.3 . . ?
C2' B3 H3 124.8 . . ?
C1 B3 H1B 80(3) . . ?
B4 B3 H1B 129(4) . . ?
B8 B3 H1B 111.4(12) . . ?
B2 B3 H1B 52.4(5) . . ?
B8 B4 B3 60.9(5) . . ?
B8 B4 C1 106.9(7) . . ?
B3 B4 C1 57.1(5) . . ?
B8 B4 B9 64.1(6) . . ?
B3 B4 B9 111.3(8) . . ?
C1 B4 B9 107.8(7) . . ?
B8 B4 B5 113.4(8) . . ?
B3 B4 B5 106.5(7) . . ?
C1 B4 B5 57.6(6) . . ?
B9 B4 B5 63.0(6) . . ?
B8 B4 H4 118.6 . . ?
B3 B4 H4 122.4 . . ?
C1 B4 H4 125.1 . . ?
B9 B4 H4 118.3 . . ?
B5 B4 H4 120.5 . . ?
C1 B5 B4 59.8(5) . . ?
C1 B5 B6 107.1(9) . . ?
B4 B5 B6 105.6(8) . . ?
C1 B5 C2 55.5(5) . . ?
B4 B5 C2 103.4(7) . . ?
B6 B5 C2 62.9(7) . . ?
C1 B5 B9 105.3(7) . . ?
B4 B5 B9 57.7(6) . . ?
B6 B5 B9 59.0(6) . . ?
C2 B5 B9 106.3(7) . . ?
C1 B5 H5 123.6 . . ?
B4 B5 H5 124.2 . . ?
B6 B5 H5 121.0 . . ?
C2 B5 H5 123.5 . . ?
B9 B5 H5 123.4 . . ?
C1 B5 H1B' 83(5) . . ?
B4 B5 H1B' 130(5) . . ?
B6 B5 H1B' 51.4(6) . . ?
B9 B5 H1B' 108.9(13) . . ?
B9 B6 B5 61.7(6) . . ?
B9 B6 B7 60.1(6) . . ?
B5 B6 B7 107.0(8) . . ?
B9 B6 B1 106.9(8) . . ?
B5 B6 B1 105.4(9) . . ?
B7 B6 B1 57.7(8) . . ?
B9 B6 C2 105.2(7) . . ?
B5 B6 C2 58.7(6) . . ?
B7 B6 C2 100.1(9) . . ?
B1 B6 C2 55.5(7) . . ?
B9 B6 H6 121.0 . . ?
B5 B6 H6 121.4 . . ?
B7 B6 H6 124.5 . . ?
B1 B6 H6 124.0 . . ?
C2 B6 H6 126.7 . . ?
B9 B6 H1B' 111.6(15) . . ?
B5 B6 H1B' 51.5(6) . . ?
B7 B6 H1B' 126(5) . . ?
B1 B6 H1B' 80(5) . . ?
B1 B7 B9 108.8(7) . . ?
B1 B7 B2 62.4(7) . . ?
B9 B7 B2 109.4(6) . . ?
B1 B7 B8 109.0(8) . . ?
B9 B7 B8 60.9(6) . . ?
B2 B7 B8 59.3(5) . . ?
B1 B7 B6 61.2(8) . . ?
B9 B7 B6 59.0(6) . . ?
B2 B7 B6 111.1(8) . . ?
B8 B7 B6 108.2(7) . . ?
B1 B7 H7 120.3 . . ?
B9 B7 H7 121.6 . . ?
B2 B7 H7 119.9 . . ?
B8 B7 H7 121.9 . . ?
B6 B7 H7 121.0 . . ?
B4 B8 B3 59.7(5) . . ?
B4 B8 B2 108.6(6) . . ?
B3 B8 B2 59.7(4) . . ?
B4 B8 B7 105.4(7) . . ?
B3 B8 B7 105.3(7) . . ?
B2 B8 B7 60.3(7) . . ?
B4 B8 B9 58.6(5) . . ?
B3 B8 B9 106.1(6) . . ?
B2 B8 B9 109.1(7) . . ?
B7 B8 B9 59.4(6) . . ?
B4 B8 H8 122.5 . . ?
B3 B8 H8 123.3 . . ?
B2 B8 H8 120.4 . . ?
B7 B8 H8 123.4 . . ?
B9 B8 H8 122.2 . . ?
B4 B9 B6 107.3(7) . . ?
B4 B9 B7 104.6(7) . . ?
B6 B9 B7 60.9(7) . . ?
B4 B9 B8 57.3(6) . . ?
B6 B9 B8 108.8(8) . . ?
B7 B9 B8 59.7(6) . . ?
B4 B9 B5 59.3(5) . . ?
B6 B9 B5 59.3(6) . . ?
B7 B9 B5 105.8(8) . . ?
B8 B9 B5 105.2(6) . . ?
B4 B9 H9 123.8 . . ?
B6 B9 H9 120.7 . . ?
B7 B9 H9 122.9 . . ?
B8 B9 H9 122.7 . . ?
B5 B9 H9 123.4 . . ?
C11 C1 C2 121.8(5) . . ?
C11 C1 B3 116.8(5) . . ?
C2 C1 B3 110.0(6) . . ?
C11 C1 C2' 122.6(8) . . ?
B3 C1 C2' 68.0(7) . . ?
C11 C1 B5 118.4(6) . . ?
C2 C1 B5 65.7(6) . . ?
B3 C1 B5 114.2(6) . . ?
C2' C1 B5 106.8(9) . . ?
C11 C1 B4 118.5(5) . . ?
C2 C1 B4 113.3(6) . . ?
B3 C1 B4 61.3(5) . . ?
C2' C1 B4 112.7(8) . . ?
B5 C1 B4 62.6(6) . . ?
C1 C2 B1 112.1(8) . . ?
C1 C2 B5 58.8(5) . . ?
B1 C2 B5 109.7(8) . . ?
C1 C2 B6 106.1(7) . . ?
B1 C2 B6 60.9(7) . . ?
B5 C2 B6 58.5(6) . . ?
C1 C2 H2A 112.6 . . ?
B1 C2 H2A 110.1 . . ?
B5 C2 H2A 139.1 . . ?
B6 C2 H2A 140.3 . . ?
B1 C2' C1 115.1(14) . . ?
B1 C2' B2 64.5(8) . . ?
C1 C2' B2 104.5(10) . . ?
B1 C2' B3 109.9(11) . . ?
C1 C2' B3 55.0(6) . . ?
B2 C2' B3 56.7(7) . . ?
B1 C2' H2' 107.2 . . ?
C1 C2' H2' 113.5 . . ?
B2 C2' H2' 140.1 . . ?
B3 C2' H2' 142.3 . . ?
N1 C3 C4 122.7(6) . . ?
N1 C3 H3A 118.6 . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C7 120.7(6) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
N1 C7 C6 120.3(5) . . ?
N1 C7 C8 113.6(4) . . ?
C6 C7 C8 126.1(6) . . ?
C13 C8 C9 120.7(5) . . ?
C13 C8 C7 123.5(5) . . ?
C9 C8 C7 115.8(5) . . ?
C10 C9 C8 117.2(5) . . ?
C10 C9 Ir1 129.5(4) . . ?
C8 C9 Ir1 113.2(4) . . ?
C9 C10 C11 123.4(5) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C12 117.7(5) . . ?
C10 C11 C1 120.7(5) . . ?
C12 C11 C1 121.6(5) . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
N2 C14 C15 121.6(6) . . ?
N2 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 119.0(7) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.3(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 119.6(6) . . ?
N2 C18 C19 114.8(5) . . ?
C17 C18 C19 125.6(6) . . ?
C24 C19 C20 121.1(6) . . ?
C24 C19 C18 123.4(6) . . ?
C20 C19 C18 115.5(5) . . ?
C19 C20 C21 116.1(5) . . ?
C19 C20 Ir1 113.8(4) . . ?
C21 C20 Ir1 130.1(5) . . ?
C22 C21 C20 122.4(6) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 121.0(7) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
N4 C25 C26 123.6(5) . . ?
N4 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 120.7(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 116.1(5) . . ?
C28 C27 C35 122.8(7) . . ?
C26 C27 C35 121.1(7) . . ?
C27 C28 C29 121.5(6) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
N4 C29 C28 121.1(6) . . ?
N4 C29 C30 113.8(5) . . ?
C28 C29 C30 125.1(5) . . ?
N3 C30 C31 121.6(6) . . ?
N3 C30 C29 113.9(5) . . ?
C31 C30 C29 124.5(6) . . ?
C32 C31 C30 120.6(6) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 116.7(6) . . ?
C31 C32 C39 122.2(7) . . ?
C33 C32 C39 121.0(7) . . ?
C34 C33 C32 120.6(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N3 C34 C33 122.4(7) . . ?
N3 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C38 C35 C27 110.5(6) . . ?
C38 C35 C36 112.5(8) . . ?
C27 C35 C36 110.7(8) . . ?
C27 C35 C36' 110.4(14) . . ?
C27 C35 C38' 114.6(10) . . ?
C36' C35 C38' 111.8(12) . . ?
C27 C35 C37' 100.1(11) . . ?
C36' C35 C37' 109.8(12) . . ?
C38' C35 C37' 109.5(11) . . ?
C38 C35 C37 108.4(8) . . ?
C27 C35 C37 107.9(8) . . ?
C36 C35 C37 106.7(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C39 C40 113.3(8) . . ?
C41' C39 C40' 111.5(13) . . ?
C42 C39 C32 108.6(7) . . ?
C41' C39 C32 113.5(15) . . ?
C40 C39 C32 108.0(8) . . ?
C40' C39 C32 110.1(18) . . ?
C41' C39 C42' 110.6(12) . . ?
C40' C39 C42' 107.9(13) . . ?
C32 C39 C42' 102.8(17) . . ?
C42 C39 C41 106.3(7) . . ?
C40 C39 C41 109.3(8) . . ?
C32 C39 C41 111.3(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C36' H36D 109.5 . . ?
C35 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C35 C37' H37D 109.5 . . ?
C35 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C35 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C35 C38' H38D 109.5 . . ?
C35 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C35 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C39 C40' H40D 109.5 . . ?
C39 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C39 C41' H41D 109.5 . . ?
C39 C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C39 C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C39 C42' H42D 109.5 . . ?
C39 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C39 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2' B1 B2 B3 -36.1(10) . . . . ?
C2 B1 B2 B3 -5.4(10) . . . . ?
B7 B1 B2 B3 98.6(7) . . . . ?
B6 B1 B2 B3 60.9(9) . . . . ?
C2' B1 B2 B8 -97.1(10) . . . . ?
C2 B1 B2 B8 -66.4(9) . . . . ?
B7 B1 B2 B8 37.6(6) . . . . ?
B6 B1 B2 B8 -0.1(9) . . . . ?
C2' B1 B2 B7 -134.7(11) . . . . ?
C2 B1 B2 B7 -104.1(9) . . . . ?
B6 B1 B2 B7 -37.7(7) . . . . ?
B7 B1 B2 C2' 134.7(11) . . . . ?
B6 B1 B2 C2' 97.0(11) . . . . ?
B8 B2 B3 C1 101.6(6) . . . . ?
B7 B2 B3 C1 60.7(8) . . . . ?
C2' B2 B3 C1 -30.2(9) . . . . ?
B1 B2 B3 C1 1.2(8) . . . . ?
B8 B2 B3 B4 35.7(7) . . . . ?
B7 B2 B3 B4 -5.2(9) . . . . ?
C2' B2 B3 B4 -96.1(10) . . . . ?
B1 B2 B3 B4 -64.7(8) . . . . ?
B7 B2 B3 B8 -41.0(7) . . . . ?
C2' B2 B3 B8 -131.8(10) . . . . ?
B1 B2 B3 B8 -100.5(8) . . . . ?
B8 B2 B3 C2' 131.8(10) . . . . ?
B7 B2 B3 C2' 90.9(10) . . . . ?
B1 B2 B3 C2' 31.4(10) . . . . ?
C1 B3 B4 B8 -139.1(7) . . . . ?
B2 B3 B4 B8 -36.6(7) . . . . ?
C2' B3 B4 B8 -100.6(8) . . . . ?
B8 B3 B4 C1 139.1(7) . . . . ?
B2 B3 B4 C1 102.4(7) . . . . ?
C2' B3 B4 C1 38.5(7) . . . . ?
C1 B3 B4 B9 -97.9(8) . . . . ?
B8 B3 B4 B9 41.2(7) . . . . ?
B2 B3 B4 B9 4.5(10) . . . . ?
C2' B3 B4 B9 -59.4(9) . . . . ?
C1 B3 B4 B5 -31.1(6) . . . . ?
B8 B3 B4 B5 108.0(8) . . . . ?
B2 B3 B4 B5 71.4(8) . . . . ?
C2' B3 B4 B5 7.5(9) . . . . ?
B8 B4 B5 C1 95.8(7) . . . . ?
B3 B4 B5 C1 30.9(6) . . . . ?
B9 B4 B5 C1 136.8(7) . . . . ?
B8 B4 B5 B6 -5.1(11) . . . . ?
B3 B4 B5 B6 -70.1(10) . . . . ?
C1 B4 B5 B6 -100.9(9) . . . . ?
B9 B4 B5 B6 35.9(8) . . . . ?
B8 B4 B5 C2 60.0(9) . . . . ?
B3 B4 B5 C2 -4.9(9) . . . . ?
C1 B4 B5 C2 -35.8(5) . . . . ?
B9 B4 B5 C2 101.0(7) . . . . ?
B8 B4 B5 B9 -41.0(7) . . . . ?
B3 B4 B5 B9 -105.9(8) . . . . ?
C1 B4 B5 B9 -136.8(7) . . . . ?
C1 B5 B6 B9 -97.9(8) . . . . ?
B4 B5 B6 B9 -35.3(8) . . . . ?
C2 B5 B6 B9 -132.5(8) . . . . ?
C1 B5 B6 B7 -57.0(11) . . . . ?
B4 B5 B6 B7 5.6(12) . . . . ?
C2 B5 B6 B7 -91.6(10) . . . . ?
B9 B5 B6 B7 40.9(8) . . . . ?
C1 B5 B6 B1 3.4(10) . . . . ?
B4 B5 B6 B1 66.0(10) . . . . ?
C2 B5 B6 B1 -31.3(7) . . . . ?
B9 B5 B6 B1 101.2(8) . . . . ?
C1 B5 B6 C2 34.6(6) . . . . ?
B4 B5 B6 C2 97.2(8) . . . . ?
B9 B5 B6 C2 132.5(8) . . . . ?
C2' B1 B6 B9 68.1(10) . . . . ?
C2 B1 B6 B9 97.1(7) . . . . ?
B7 B1 B6 B9 -36.1(7) . . . . ?
B2 B1 B6 B9 1.2(9) . . . . ?
C2' B1 B6 B5 3.6(12) . . . . ?
C2 B1 B6 B5 32.6(7) . . . . ?
B7 B1 B6 B5 -100.7(8) . . . . ?
B2 B1 B6 B5 -63.4(9) . . . . ?
C2' B1 B6 B7 104.3(10) . . . . ?
C2 B1 B6 B7 133.2(8) . . . . ?
B2 B1 B6 B7 37.3(7) . . . . ?
B7 B1 B6 C2 -133.2(8) . . . . ?
B2 B1 B6 C2 -95.9(8) . . . . ?
C2' B1 B7 B9 -60.1(14) . . . . ?
C2 B1 B7 B9 -7.5(12) . . . . ?
B6 B1 B7 B9 36.1(7) . . . . ?
B2 B1 B7 B9 -102.6(8) . . . . ?
C2' B1 B7 B2 42.5(11) . . . . ?
C2 B1 B7 B2 95.1(9) . . . . ?
B6 B1 B7 B2 138.7(7) . . . . ?
C2' B1 B7 B8 4.6(14) . . . . ?
C2 B1 B7 B8 57.2(12) . . . . ?
B6 B1 B7 B8 100.8(8) . . . . ?
B2 B1 B7 B8 -37.9(7) . . . . ?
C2' B1 B7 B6 -96.2(12) . . . . ?
C2 B1 B7 B6 -43.6(8) . . . . ?
B2 B1 B7 B6 -138.7(7) . . . . ?
B3 B2 B7 B1 -97.4(7) . . . . ?
B8 B2 B7 B1 -137.5(7) . . . . ?
C2' B2 B7 B1 -34.1(8) . . . . ?
B3 B2 B7 B9 4.2(10) . . . . ?
B8 B2 B7 B9 -35.9(7) . . . . ?
C2' B2 B7 B9 67.5(10) . . . . ?
B1 B2 B7 B9 101.6(8) . . . . ?
B3 B2 B7 B8 40.1(6) . . . . ?
C2' B2 B7 B8 103.4(8) . . . . ?
B1 B2 B7 B8 137.5(7) . . . . ?
B3 B2 B7 B6 -59.1(10) . . . . ?
B8 B2 B7 B6 -99.2(8) . . . . ?
C2' B2 B7 B6 4.2(11) . . . . ?
B1 B2 B7 B6 38.3(8) . . . . ?
B9 B6 B7 B1 139.4(8) . . . . ?
B5 B6 B7 B1 97.8(10) . . . . ?
C2 B6 B7 B1 37.6(7) . . . . ?
B5 B6 B7 B9 -41.7(8) . . . . ?
B1 B6 B7 B9 -139.4(8) . . . . ?
C2 B6 B7 B9 -101.8(7) . . . . ?
B9 B6 B7 B2 100.6(8) . . . . ?
B5 B6 B7 B2 58.9(12) . . . . ?
B1 B6 B7 B2 -38.8(8) . . . . ?
C2 B6 B7 B2 -1.2(10) . . . . ?
B9 B6 B7 B8 37.3(7) . . . . ?
B5 B6 B7 B8 -4.4(13) . . . . ?
B1 B6 B7 B8 -102.2(9) . . . . ?
C2 B6 B7 B8 -64.5(10) . . . . ?
C1 B4 B8 B3 -35.1(6) . . . . ?
B9 B4 B8 B3 -137.0(7) . . . . ?
B5 B4 B8 B3 -96.5(8) . . . . ?
B3 B4 B8 B2 35.6(7) . . . . ?
C1 B4 B8 B2 0.5(10) . . . . ?
B9 B4 B8 B2 -101.4(8) . . . . ?
B5 B4 B8 B2 -60.9(10) . . . . ?
B3 B4 B8 B7 98.9(7) . . . . ?
C1 B4 B8 B7 63.8(9) . . . . ?
B9 B4 B8 B7 -38.1(7) . . . . ?
B5 B4 B8 B7 2.4(10) . . . . ?
B3 B4 B8 B9 137.0(7) . . . . ?
C1 B4 B8 B9 102.0(8) . . . . ?
B5 B4 B8 B9 40.5(7) . . . . ?
C1 B3 B8 B4 37.6(6) . . . . ?
B2 B3 B8 B4 140.3(8) . . . . ?
C2' B3 B8 B4 97.5(9) . . . . ?
C1 B3 B8 B2 -102.7(7) . . . . ?
B4 B3 B8 B2 -140.3(8) . . . . ?
C2' B3 B8 B2 -42.7(9) . . . . ?
C1 B3 B8 B7 -61.7(7) . . . . ?
B4 B3 B8 B7 -99.2(8) . . . . ?
B2 B3 B8 B7 41.0(7) . . . . ?
C2' B3 B8 B7 -1.7(10) . . . . ?
C1 B3 B8 B9 0.3(8) . . . . ?
B4 B3 B8 B9 -37.3(7) . . . . ?
B2 B3 B8 B9 103.0(8) . . . . ?
C2' B3 B8 B9 60.3(10) . . . . ?
B3 B2 B8 B4 -35.6(7) . . . . ?
B7 B2 B8 B4 97.5(8) . . . . ?
C2' B2 B8 B4 7.6(12) . . . . ?
B1 B2 B8 B4 61.2(9) . . . . ?
B7 B2 B8 B3 133.2(7) . . . . ?
C2' B2 B8 B3 43.2(8) . . . . ?
B1 B2 B8 B3 96.9(7) . . . . ?
B3 B2 B8 B7 -133.2(7) . . . . ?
C2' B2 B8 B7 -90.0(10) . . . . ?
B1 B2 B8 B7 -36.3(7) . . . . ?
B3 B2 B8 B9 -97.9(7) . . . . ?
B7 B2 B8 B9 35.3(6) . . . . ?
C2' B2 B8 B9 -54.7(10) . . . . ?
B1 B2 B8 B9 -1.0(8) . . . . ?
B1 B7 B8 B4 -63.7(10) . . . . ?
B9 B7 B8 B4 37.7(7) . . . . ?
B2 B7 B8 B4 -102.9(7) . . . . ?
B6 B7 B8 B4 1.3(11) . . . . ?
B1 B7 B8 B3 -1.5(10) . . . . ?
B9 B7 B8 B3 99.9(7) . . . . ?
B2 B7 B8 B3 -40.8(6) . . . . ?
B6 B7 B8 B3 63.5(10) . . . . ?
B1 B7 B8 B2 39.3(8) . . . . ?
B9 B7 B8 B2 140.7(7) . . . . ?
B6 B7 B8 B2 104.3(9) . . . . ?
B1 B7 B8 B9 -101.4(8) . . . . ?
B2 B7 B8 B9 -140.7(7) . . . . ?
B6 B7 B8 B9 -36.4(8) . . . . ?
B8 B4 B9 B6 101.6(8) . . . . ?
B3 B4 B9 B6 61.9(10) . . . . ?
C1 B4 B9 B6 1.0(10) . . . . ?
B5 B4 B9 B6 -36.4(8) . . . . ?
B8 B4 B9 B7 38.1(7) . . . . ?
B3 B4 B9 B7 -1.7(10) . . . . ?
C1 B4 B9 B7 -62.5(9) . . . . ?
B5 B4 B9 B7 -99.9(8) . . . . ?
B3 B4 B9 B8 -39.8(7) . . . . ?
C1 B4 B9 B8 -100.6(7) . . . . ?
B5 B4 B9 B8 -138.0(8) . . . . ?
B8 B4 B9 B5 138.0(8) . . . . ?
B3 B4 B9 B5 98.2(8) . . . . ?
C1 B4 B9 B5 37.4(7) . . . . ?
B5 B6 B9 B4 36.4(8) . . . . ?
B7 B6 B9 B4 -97.4(8) . . . . ?
B1 B6 B9 B4 -62.3(9) . . . . ?
C2 B6 B9 B4 -4.3(10) . . . . ?
B5 B6 B9 B7 133.8(8) . . . . ?
B1 B6 B9 B7 35.1(7) . . . . ?
C2 B6 B9 B7 93.1(9) . . . . ?
B5 B6 B9 B8 96.9(7) . . . . ?
B7 B6 B9 B8 -36.9(7) . . . . ?
B1 B6 B9 B8 -1.8(9) . . . . ?
C2 B6 B9 B8 56.2(9) . . . . ?
B7 B6 B9 B5 -133.8(8) . . . . ?
B1 B6 B9 B5 -98.7(8) . . . . ?
C2 B6 B9 B5 -40.7(7) . . . . ?
B1 B7 B9 B4 64.8(10) . . . . ?
B2 B7 B9 B4 -1.6(10) . . . . ?
B8 B7 B9 B4 -36.9(7) . . . . ?
B6 B7 B9 B4 101.9(8) . . . . ?
B1 B7 B9 B6 -37.0(8) . . . . ?
B2 B7 B9 B6 -103.5(9) . . . . ?
B8 B7 B9 B6 -138.8(7) . . . . ?
B1 B7 B9 B8 101.8(9) . . . . ?
B2 B7 B9 B8 35.3(7) . . . . ?
B6 B7 B9 B8 138.8(7) . . . . ?
B1 B7 B9 B5 3.1(10) . . . . ?
B2 B7 B9 B5 -63.4(9) . . . . ?
B8 B7 B9 B5 -98.6(7) . . . . ?
B6 B7 B9 B5 40.2(7) . . . . ?
B3 B8 B9 B4 37.8(7) . . . . ?
B2 B8 B9 B4 100.7(7) . . . . ?
B7 B8 B9 B4 136.3(8) . . . . ?
B4 B8 B9 B6 -98.8(7) . . . . ?
B3 B8 B9 B6 -61.1(8) . . . . ?
B2 B8 B9 B6 1.8(8) . . . . ?
B7 B8 B9 B6 37.4(7) . . . . ?
B4 B8 B9 B7 -136.3(8) . . . . ?
B3 B8 B9 B7 -98.5(7) . . . . ?
B2 B8 B9 B7 -35.6(7) . . . . ?
B4 B8 B9 B5 -36.6(7) . . . . ?
B3 B8 B9 B5 1.1(9) . . . . ?
B2 B8 B9 B5 64.0(8) . . . . ?
B7 B8 B9 B5 99.6(8) . . . . ?
C1 B5 B9 B4 -37.8(6) . . . . ?
B6 B5 B9 B4 -138.8(9) . . . . ?
C2 B5 B9 B4 -95.7(8) . . . . ?
C1 B5 B9 B6 101.0(9) . . . . ?
B4 B5 B9 B6 138.8(9) . . . . ?
C2 B5 B9 B6 43.1(8) . . . . ?
C1 B5 B9 B7 60.0(9) . . . . ?
B4 B5 B9 B7 97.9(8) . . . . ?
B6 B5 B9 B7 -41.0(8) . . . . ?
C2 B5 B9 B7 2.1(9) . . . . ?
C1 B5 B9 B8 -2.1(9) . . . . ?
B4 B5 B9 B8 35.7(7) . . . . ?
B6 B5 B9 B8 -103.1(9) . . . . ?
C2 B5 B9 B8 -60.0(9) . . . . ?
B4 B3 C1 C11 -109.5(6) . . . . ?
B8 B3 C1 C11 -146.1(6) . . . . ?
B2 B3 C1 C11 148.2(6) . . . . ?
C2' B3 C1 C11 116.5(9) . . . . ?
B4 B3 C1 C2 106.3(7) . . . . ?
B8 B3 C1 C2 69.7(8) . . . . ?
B2 B3 C1 C2 3.9(8) . . . . ?
B4 B3 C1 C2' 134.0(9) . . . . ?
B8 B3 C1 C2' 97.4(9) . . . . ?
B2 B3 C1 C2' 31.7(9) . . . . ?
B4 B3 C1 B5 34.8(7) . . . . ?
B8 B3 C1 B5 -1.8(9) . . . . ?
B2 B3 C1 B5 -67.6(8) . . . . ?
C2' B3 C1 B5 -99.2(9) . . . . ?
B8 B3 C1 B4 -36.6(6) . . . . ?
B2 B3 C1 B4 -102.3(7) . . . . ?
C2' B3 C1 B4 -134.0(9) . . . . ?
B4 B5 C1 C11 109.3(7) . . . . ?
B6 B5 C1 C11 -152.2(7) . . . . ?
C2 B5 C1 C11 -114.4(7) . . . . ?
B9 B5 C1 C11 146.1(6) . . . . ?
B4 B5 C1 C2 -136.3(7) . . . . ?
B6 B5 C1 C2 -37.8(7) . . . . ?
B9 B5 C1 C2 -99.5(8) . . . . ?
B4 B5 C1 B3 -34.3(7) . . . . ?
B6 B5 C1 B3 64.2(9) . . . . ?
C2 B5 C1 B3 102.0(7) . . . . ?
B9 B5 C1 B3 2.5(9) . . . . ?
B4 B5 C1 C2' -107.3(9) . . . . ?
B6 B5 C1 C2' -8.8(10) . . . . ?
B9 B5 C1 C2' -70.5(10) . . . . ?
B6 B5 C1 B4 98.5(8) . . . . ?
C2 B5 C1 B4 136.3(7) . . . . ?
B9 B5 C1 B4 36.8(7) . . . . ?
B8 B4 C1 C11 143.5(6) . . . . ?
B3 B4 C1 C11 106.7(7) . . . . ?
B9 B4 C1 C11 -149.0(6) . . . . ?
B5 B4 C1 C11 -109.2(7) . . . . ?
B8 B4 C1 C2 -64.1(9) . . . . ?
B3 B4 C1 C2 -100.9(7) . . . . ?
B9 B4 C1 C2 3.4(10) . . . . ?
B5 B4 C1 C2 43.2(7) . . . . ?
B8 B4 C1 B3 36.8(6) . . . . ?
B9 B4 C1 B3 104.3(8) . . . . ?
B5 B4 C1 B3 144.1(7) . . . . ?
B8 B4 C1 C2' -9.6(12) . . . . ?
B3 B4 C1 C2' -46.3(9) . . . . ?
B9 B4 C1 C2' 58.0(11) . . . . ?
B5 B4 C1 C2' 97.8(10) . . . . ?
B8 B4 C1 B5 -107.4(8) . . . . ?
B3 B4 C1 B5 -144.1(7) . . . . ?
B9 B4 C1 B5 -39.8(7) . . . . ?
C11 C1 C2 B1 -150.1(7) . . . . ?
B3 C1 C2 B1 -8.0(10) . . . . ?
B5 C1 C2 B1 100.3(9) . . . . ?
B4 C1 C2 B1 58.5(11) . . . . ?
C11 C1 C2 B5 109.5(7) . . . . ?
B3 C1 C2 B5 -108.3(6) . . . . ?
B4 C1 C2 B5 -41.9(7) . . . . ?
C11 C1 C2 B6 145.3(7) . . . . ?
B3 C1 C2 B6 -72.5(8) . . . . ?
B5 C1 C2 B6 35.8(7) . . . . ?
B4 C1 C2 B6 -6.1(10) . . . . ?
B7 B1 C2 C1 -54.4(12) . . . . ?
B6 B1 C2 C1 -96.7(8) . . . . ?
B2 B1 C2 C1 8.3(11) . . . . ?
B7 B1 C2 B5 9.0(12) . . . . ?
B6 B1 C2 B5 -33.4(8) . . . . ?
B2 B1 C2 B5 71.6(10) . . . . ?
B7 B1 C2 B6 42.3(9) . . . . ?
B2 B1 C2 B6 105.0(8) . . . . ?
B4 B5 C2 C1 37.9(6) . . . . ?
B6 B5 C2 C1 138.8(7) . . . . ?
B9 B5 C2 C1 97.6(7) . . . . ?
C1 B5 C2 B1 -104.5(9) . . . . ?
B4 B5 C2 B1 -66.6(10) . . . . ?
B6 B5 C2 B1 34.3(8) . . . . ?
B9 B5 C2 B1 -6.8(10) . . . . ?
C1 B5 C2 B6 -138.8(7) . . . . ?
B4 B5 C2 B6 -100.9(8) . . . . ?
B9 B5 C2 B6 -41.1(7) . . . . ?
B9 B6 C2 C1 6.3(10) . . . . ?
B5 B6 C2 C1 -35.9(7) . . . . ?
B7 B6 C2 C1 67.9(9) . . . . ?
B1 B6 C2 C1 106.7(8) . . . . ?
B9 B6 C2 B1 -100.3(9) . . . . ?
B5 B6 C2 B1 -142.6(9) . . . . ?
B7 B6 C2 B1 -38.8(8) . . . . ?
B9 B6 C2 B5 42.3(7) . . . . ?
B7 B6 C2 B5 103.8(8) . . . . ?
B1 B6 C2 B5 142.6(9) . . . . ?
B7 B1 C2' C1 54.1(15) . . . . ?
B6 B1 C2' C1 -9.8(14) . . . . ?
B2 B1 C2' C1 94.8(12) . . . . ?
B7 B1 C2' B2 -40.7(10) . . . . ?
B6 B1 C2' B2 -104.6(8) . . . . ?
B7 B1 C2' B3 -5.7(16) . . . . ?
B6 B1 C2' B3 -69.6(13) . . . . ?
B2 B1 C2' B3 35.0(9) . . . . ?
C11 C1 C2' B1 153.9(9) . . . . ?
B3 C1 C2' B1 -97.5(12) . . . . ?
B5 C1 C2' B1 12.4(14) . . . . ?
B4 C1 C2' B1 -54.3(15) . . . . ?
C11 C1 C2' B2 -137.8(8) . . . . ?
B3 C1 C2' B2 -29.2(8) . . . . ?
B5 C1 C2' B2 80.7(11) . . . . ?
B4 C1 C2' B2 14.0(14) . . . . ?
C11 C1 C2' B3 -108.6(8) . . . . ?
B5 C1 C2' B3 109.9(7) . . . . ?
B4 C1 C2' B3 43.2(8) . . . . ?
B3 B2 C2' B1 139.8(11) . . . . ?
B8 B2 C2' B1 98.5(10) . . . . ?
B7 B2 C2' B1 37.2(9) . . . . ?
B3 B2 C2' C1 28.6(8) . . . . ?
B8 B2 C2' C1 -12.8(13) . . . . ?
B7 B2 C2' C1 -74.1(11) . . . . ?
B1 B2 C2' C1 -111.2(14) . . . . ?
B8 B2 C2' B3 -41.3(8) . . . . ?
B7 B2 C2' B3 -102.6(7) . . . . ?
B1 B2 C2' B3 -139.8(11) . . . . ?
C1 B3 C2' B1 107.3(14) . . . . ?
B4 B3 C2' B1 66.5(13) . . . . ?
B8 B3 C2' B1 4.7(14) . . . . ?
B2 B3 C2' B1 -38.3(10) . . . . ?
B4 B3 C2' C1 -40.8(7) . . . . ?
B8 B3 C2' C1 -102.6(7) . . . . ?
B2 B3 C2' C1 -145.6(10) . . . . ?
C1 B3 C2' B2 145.6(10) . . . . ?
B4 B3 C2' B2 104.8(8) . . . . ?
B8 B3 C2' B2 43.0(8) . . . . ?
C7 N1 C3 C4 1.9(9) . . . . ?
Ir1 N1 C3 C4 -175.4(5) . . . . ?
N1 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 C6 -2.2(11) . . . . ?
C4 C5 C6 C7 1.9(11) . . . . ?
C3 N1 C7 C6 -2.2(8) . . . . ?
Ir1 N1 C7 C6 175.3(5) . . . . ?
C3 N1 C7 C8 176.9(5) . . . . ?
Ir1 N1 C7 C8 -5.5(6) . . . . ?
C5 C6 C7 N1 0.3(10) . . . . ?
C5 C6 C7 C8 -178.7(6) . . . . ?
N1 C7 C8 C13 -179.8(5) . . . . ?
C6 C7 C8 C13 -0.7(9) . . . . ?
N1 C7 C8 C9 -2.2(7) . . . . ?
C6 C7 C8 C9 176.9(6) . . . . ?
C13 C8 C9 C10 2.0(8) . . . . ?
C7 C8 C9 C10 -175.6(5) . . . . ?
C13 C8 C9 Ir1 -173.8(4) . . . . ?
C7 C8 C9 Ir1 8.6(6) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
Ir1 C9 C10 C11 173.8(4) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C9 C10 C11 C1 -179.2(5) . . . . ?
C2 C1 C11 C10 175.8(7) . . . . ?
B3 C1 C11 C10 36.0(7) . . . . ?
C2' C1 C11 C10 116.0(10) . . . . ?
B5 C1 C11 C10 -106.7(7) . . . . ?
B4 C1 C11 C10 -34.3(9) . . . . ?
C2 C1 C11 C12 -2.3(10) . . . . ?
B3 C1 C11 C12 -142.1(6) . . . . ?
C2' C1 C11 C12 -62.1(11) . . . . ?
B5 C1 C11 C12 75.2(8) . . . . ?
B4 C1 C11 C12 147.6(7) . . . . ?
C10 C11 C12 C13 2.6(8) . . . . ?
C1 C11 C12 C13 -179.3(6) . . . . ?
C11 C12 C13 C8 -1.8(9) . . . . ?
C9 C8 C13 C12 -0.6(9) . . . . ?
C7 C8 C13 C12 176.9(6) . . . . ?
C18 N2 C14 C15 -0.2(8) . . . . ?
Ir1 N2 C14 C15 178.4(5) . . . . ?
N2 C14 C15 C16 0.5(10) . . . . ?
C14 C15 C16 C17 -0.1(11) . . . . ?
C15 C16 C17 C18 -0.5(11) . . . . ?
C14 N2 C18 C17 -0.5(8) . . . . ?
Ir1 N2 C18 C17 -179.1(5) . . . . ?
C14 N2 C18 C19 178.5(5) . . . . ?
Ir1 N2 C18 C19 -0.1(6) . . . . ?
C16 C17 C18 N2 0.8(10) . . . . ?
C16 C17 C18 C19 -178.1(6) . . . . ?
N2 C18 C19 C24 179.1(5) . . . . ?
C17 C18 C19 C24 -2.0(9) . . . . ?
N2 C18 C19 C20 -1.3(7) . . . . ?
C17 C18 C19 C20 177.6(6) . . . . ?
C24 C19 C20 C21 -0.4(8) . . . . ?
C18 C19 C20 C21 180.0(5) . . . . ?
C24 C19 C20 Ir1 -178.3(4) . . . . ?
C18 C19 C20 Ir1 2.1(6) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
Ir1 C20 C21 C22 177.5(4) . . . . ?
C20 C21 C22 C23 -0.5(9) . . . . ?
C21 C22 C23 C24 1.6(10) . . . . ?
C22 C23 C24 C19 -2.0(10) . . . . ?
C20 C19 C24 C23 1.5(9) . . . . ?
C18 C19 C24 C23 -179.0(6) . . . . ?
C29 N4 C25 C26 1.0(8) . . . . ?
Ir1 N4 C25 C26 -170.1(4) . . . . ?
N4 C25 C26 C27 -1.6(9) . . . . ?
C25 C26 C27 C28 0.8(9) . . . . ?
C25 C26 C27 C35 -179.8(6) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C35 C27 C28 C29 -178.9(6) . . . . ?
C25 N4 C29 C28 0.3(7) . . . . ?
Ir1 N4 C29 C28 172.4(4) . . . . ?
C25 N4 C29 C30 -178.3(5) . . . . ?
Ir1 N4 C29 C30 -6.3(6) . . . . ?
C27 C28 C29 N4 -1.0(9) . . . . ?
C27 C28 C29 C30 177.5(6) . . . . ?
C34 N3 C30 C31 0.4(8) . . . . ?
Ir1 N3 C30 C31 -178.7(4) . . . . ?
C34 N3 C30 C29 179.0(5) . . . . ?
Ir1 N3 C30 C29 -0.1(6) . . . . ?
N4 C29 C30 N3 4.1(7) . . . . ?
C28 C29 C30 N3 -174.5(5) . . . . ?
N4 C29 C30 C31 -177.3(5) . . . . ?
C28 C29 C30 C31 4.1(9) . . . . ?
N3 C30 C31 C32 1.6(9) . . . . ?
C29 C30 C31 C32 -176.9(6) . . . . ?
C30 C31 C32 C33 -2.8(10) . . . . ?
C30 C31 C32 C39 175.7(6) . . . . ?
C31 C32 C33 C34 2.1(10) . . . . ?
C39 C32 C33 C34 -176.3(6) . . . . ?
C30 N3 C34 C33 -1.1(9) . . . . ?
Ir1 N3 C34 C33 177.9(5) . . . . ?
C32 C33 C34 N3 -0.2(11) . . . . ?
C28 C27 C35 C38 85.7(10) . . . . ?
C26 C27 C35 C38 -93.7(10) . . . . ?
C28 C27 C35 C36 -39.6(11) . . . . ?
C26 C27 C35 C36 141.0(9) . . . . ?
C28 C27 C35 C36' -70.0(16) . . . . ?
C26 C27 C35 C36' 110.6(15) . . . . ?
C28 C27 C35 C38' 162.7(13) . . . . ?
C26 C27 C35 C38' -16.6(15) . . . . ?
C28 C27 C35 C37' 45.6(16) . . . . ?
C26 C27 C35 C37' -133.7(15) . . . . ?
C28 C27 C35 C37 -156.0(10) . . . . ?
C26 C27 C35 C37 24.7(11) . . . . ?
C31 C32 C39 C42 108.3(12) . . . . ?
C33 C32 C39 C42 -73.4(12) . . . . ?
C31 C32 C39 C41' 21(2) . . . . ?
C33 C32 C39 C41' -161(2) . . . . ?
C31 C32 C39 C40 -128.5(10) . . . . ?
C33 C32 C39 C40 49.9(11) . . . . ?
C31 C32 C39 C40' -105(2) . . . . ?
C33 C32 C39 C40' 73(2) . . . . ?
C31 C32 C39 C42' 140.0(19) . . . . ?
C33 C32 C39 C42' -42(2) . . . . ?
C31 C32 C39 C41 -8.4(11) . . . . ?
C33 C32 C39 C41 169.9(9) . . . . ?

_refine_diff_density_max         1.672
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.115




####################################################################### 
# 
# 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_Ir3
_database_code_depnum_ccdc_archive 'CCDC 2094990'
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 B9 Ir N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H54 B9 Cl4 Ir N4'
_chemical_formula_weight         1070.20

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.292(3)
_cell_length_b                   13.345(3)
_cell_length_c                   16.243(4)
_cell_angle_alpha                97.597(3)
_cell_angle_beta                 91.556(3)
_cell_angle_gamma                116.084(3)
_cell_volume                     2361.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    158(2)
_cell_measurement_reflns_used    2949
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      17.58

_exptl_crystal_description       sheet
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.091
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      158(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30929
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         25.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8747
_reflns_number_gt                6891
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0658P)²+2.7943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8747
_refine_ls_number_parameters     705
_refine_ls_number_restraints     561
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.038
_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
B1 B 0.8956(10) 0.3141(9) 0.6373(6) 0.037(3) Uani 1 1 d D . . . .
H1 H 0.839(6) 0.228(3) 0.604(4) 0.044 Uiso 1 1 d D U . . .
B2 B 1.0278(11) 0.4160(10) 0.5984(6) 0.043(3) Uani 1 1 d D . . . .
H2 H 1.063(7) 0.403(7) 0.538(3) 0.051 Uiso 1 1 d D U . . .
H23 H 1.000(8) 0.476(4) 0.605(5) 0.051 Uiso 1 1 d D U . . .
B3 B 1.0363(9) 0.5469(8) 0.6464(5) 0.025(2) Uani 1 1 d D . . . .
H3 H 1.082(6) 0.628(3) 0.625(4) 0.031 Uiso 1 1 d D U . . .
B4 B 0.9375(9) 0.4669(8) 0.7888(6) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.9063 0.4839 0.8510 0.034 Uiso 1 1 calc R U . . .
B5 B 0.9192(9) 0.3322(8) 0.7474(7) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.8762 0.2595 0.7824 0.042 Uiso 1 1 calc R U . . .
B6 B 1.0410(10) 0.3511(9) 0.6841(7) 0.040(3) Uani 1 1 d . . . . .
H6 H 1.0813 0.2901 0.6771 0.048 Uiso 1 1 calc R U . . .
B7 B 1.1326(9) 0.5006(9) 0.6884(6) 0.032(2) Uani 1 1 d . . . . .
H7 H 1.2331 0.5404 0.6836 0.038 Uiso 1 1 calc R U . . .
B8 B 1.0668(8) 0.5702(8) 0.7539(5) 0.026(2) Uani 1 1 d . . . . .
H8 H 1.1219 0.6552 0.7926 0.031 Uiso 1 1 calc R U . . .
B9 B 1.0676(9) 0.4455(8) 0.7796(6) 0.032(2) Uani 1 1 d . . . . .
H9 H 1.1249 0.4467 0.8349 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4401(7) 0.7709(6) 0.5757(5) 0.0263(18) Uani 1 1 d . . . . .
C2 C 0.3449(8) 0.7030(7) 0.5149(5) 0.033(2) Uani 1 1 d . . . . .
H2A H 0.3001 0.7346 0.4884 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3154(8) 0.5902(7) 0.4929(5) 0.031(2) Uani 1 1 d . . . . .
H3A H 0.2486 0.5426 0.4529 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3850(8) 0.5474(7) 0.5302(5) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.3668 0.4699 0.5160 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4797(7) 0.6178(6) 0.5876(5) 0.0251(18) Uani 1 1 d . . . . .
H5A H 0.5281 0.5878 0.6116 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5724(7) 0.9421(6) 0.6709(4) 0.0215(17) Uani 1 1 d . . . . .
C7 C 0.4731(7) 0.8896(6) 0.6084(5) 0.0248(18) Uani 1 1 d . . . . .
C8 C 0.4144(8) 0.9492(7) 0.5800(5) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.3484 0.9125 0.5376 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4516(8) 1.0611(7) 0.6131(5) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.4115 1.1015 0.5936 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5468(8) 1.1137(7) 0.6742(5) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.5721 1.1906 0.6973 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6073(7) 1.0560(6) 0.7031(5) 0.0285(19) Uani 1 1 d . . . . .
H11A H 0.6732 1.0945 0.7454 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8192(7) 0.8049(6) 0.5839(4) 0.0228(17) Uani 1 1 d . . . . .
C13 C 0.8829(8) 0.8105(7) 0.5135(5) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.9253 0.7660 0.5035 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8839(8) 0.8815(7) 0.4583(5) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.9247 0.8840 0.4092 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8252(7) 0.9488(7) 0.4748(5) 0.0289(19) Uani 1 1 d . . . . .
H15A H 0.8276 1.0005 0.4391 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7634(8) 0.9379(7) 0.5447(5) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.7219 0.9831 0.5556 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7285(7) 0.7288(6) 0.7085(4) 0.0202(16) Uani 1 1 d . . . . .
C18 C 0.8096(7) 0.7317(6) 0.6475(4) 0.0194(16) Uani 1 1 d . . . . .
C19 C 0.8755(7) 0.6690(6) 0.6469(4) 0.0212(17) Uani 1 1 d . . . . .
H19A H 0.9310 0.6752 0.6060 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8612(7) 0.5971(6) 0.7055(4) 0.0233(17) Uani 1 1 d . . . . .
C21 C 0.7780(7) 0.5917(6) 0.7638(5) 0.0250(18) Uani 1 1 d . . . . .
H21A H 0.7638 0.5419 0.8034 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7157(7) 0.6561(6) 0.7657(5) 0.0265(18) Uani 1 1 d . . . . .
H22A H 0.6620 0.6508 0.8077 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9257(7) 0.5235(6) 0.7014(4) 0.0240(17) Uani 1 1 d . . . . .
C24 C 0.8432(9) 0.3913(7) 0.6988(6) 0.043(2) Uani 1 1 d D . . . .
H24A H 0.743(2) 0.357(7) 0.701(5) 0.051 Uiso 1 1 d D U . . .
C25 C 0.7449(7) 0.9526(6) 0.8668(4) 0.0221(17) Uani 1 1 d . . . . .
C26 C 0.8254(8) 1.0293(7) 0.9313(5) 0.031(2) Uani 1 1 d . . . . .
H26A H 0.8010 1.0251 0.9862 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9399(7) 1.1123(6) 0.9212(5) 0.0278(19) Uani 1 1 d . . . . .
C28 C 0.9681(7) 1.1130(7) 0.8381(5) 0.0297(19) Uani 1 1 d . . . . .
H28A H 1.0443 1.1681 0.8258 0.036 Uiso 1 1 calc R U . . .
C29 C 0.8880(7) 1.0361(6) 0.7747(5) 0.0258(18) Uani 1 1 d . . . . .
H29A H 0.9111 1.0392 0.7194 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6239(7) 0.8623(6) 0.8745(5) 0.0245(18) Uani 1 1 d . . . . .
C31 C 0.5753(8) 0.8358(7) 0.9481(5) 0.035(2) Uani 1 1 d . . . . .
H31A H 0.6212 0.8796 0.9991 0.042 Uiso 1 1 calc R U . . .
C32 C 0.4604(8) 0.7465(7) 0.9505(5) 0.037(2) Uani 1 1 d D . . . .
C33 C 0.3972(8) 0.6886(7) 0.8724(5) 0.036(2) Uani 1 1 d . . . . .
H33A H 0.3178 0.6279 0.8695 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4484(7) 0.7183(7) 0.8008(5) 0.0273(18) Uani 1 1 d . . . . .
H34A H 0.4023 0.6778 0.7492 0.033 Uiso 1 1 calc R U . . .
C35 C 1.0278(8) 1.2000(7) 0.9915(5) 0.032(2) Uani 1 1 d . . . . .
C36 C 1.0015(9) 1.1563(8) 1.0747(5) 0.054(3) Uani 1 1 d . . . . .
H36A H 0.9205 1.1464 1.0881 0.081 Uiso 1 1 calc R U . . .
H36B H 1.0627 1.2108 1.1188 0.081 Uiso 1 1 calc R U . . .
H36C H 1.0044 1.0835 1.0705 0.081 Uiso 1 1 calc R U . . .
C37 C 1.0108(12) 1.3061(9) 0.9973(7) 0.075(4) Uani 1 1 d . . . . .
H37A H 0.9303 1.2908 1.0153 0.113 Uiso 1 1 calc R U . . .
H37B H 1.0173 1.3304 0.9425 0.113 Uiso 1 1 calc R U . . .
H37C H 1.0737 1.3661 1.0378 0.113 Uiso 1 1 calc R U . . .
C38 C 1.1586(9) 1.2271(12) 0.9755(8) 0.088(5) Uani 1 1 d . . . . .
H38A H 1.1819 1.2708 0.9295 0.132 Uiso 1 1 calc R U . . .
H38B H 1.1655 1.1566 0.9608 0.132 Uiso 1 1 calc R U . . .
H38C H 1.2128 1.2715 1.0260 0.132 Uiso 1 1 calc R U . . .
Ir1 Ir 0.65093(3) 0.83835(2) 0.69700(2) 0.01946(11) Uani 1 1 d . . . . .
N1 N 0.5083(6) 0.7271(5) 0.6118(3) 0.0214(14) Uani 1 1 d . . . . .
N2 N 0.7571(6) 0.8682(5) 0.5991(4) 0.0212(14) Uani 1 1 d . . . . .
N3 N 0.7767(6) 0.9551(5) 0.7869(4) 0.0217(14) Uani 1 1 d . . . . .
N4 N 0.5607(6) 0.8020(5) 0.7992(4) 0.0208(14) Uani 1 1 d . . . . .
C43A C 0.257(4) 0.912(4) 0.7599(15) 0.089(7) Uani 0.532(17) 1 d D U P A 1
H43A H 0.1947 0.8335 0.7422 0.106 Uiso 0.532(17) 1 calc R U P A 1
H43B H 0.3176 0.9306 0.7183 0.106 Uiso 0.532(17) 1 calc R U P A 1
Cl1A Cl 0.329(2) 0.922(2) 0.8545(12) 0.100(5) Uani 0.532(17) 1 d D U P A 1
Cl2A Cl 0.1885(10) 1.0015(12) 0.7607(6) 0.094(3) Uani 0.532(17) 1 d D U P A 1
C43Z C 0.281(3) 0.898(4) 0.7621(13) 0.069(6) Uani 0.468(17) 1 d D U P A 2
H43C H 0.2650 0.8205 0.7364 0.083 Uiso 0.468(17) 1 calc R U P A 2
H43D H 0.3520 0.9518 0.7374 0.083 Uiso 0.468(17) 1 calc R U P A 2
Cl1Z Cl 0.3179(18) 0.9144(17) 0.8671(10) 0.054(3) Uani 0.468(17) 1 d D U P A 2
Cl2Z Cl 0.1552(9) 0.9192(15) 0.7374(7) 0.100(4) Uani 0.468(17) 1 d D U P A 2
C43B C 0.340(2) 0.338(3) 0.7006(13) 0.080(6) Uani 0.476(3) 1 d D U P B 3
H43E H 0.2803 0.3549 0.6704 0.096 Uiso 0.476(3) 1 calc R U P B 3
H43F H 0.2960 0.2589 0.7108 0.096 Uiso 0.476(3) 1 calc R U P B 3
Cl1B Cl 0.4514(10) 0.3458(9) 0.6362(6) 0.046(2) Uani 0.476(3) 1 d D U P B 3
Cl2B Cl 0.3867(8) 0.4249(7) 0.7951(5) 0.085(2) Uani 0.476(3) 1 d D U P B 3
C43Y C 0.351(3) 0.349(2) 0.709(2) 0.078(6) Uani 0.411(3) 1 d D U P C 4
H43G H 0.3780 0.4114 0.7572 0.094 Uiso 0.411(3) 1 calc R U P C 4
H43H H 0.2917 0.3576 0.6716 0.094 Uiso 0.411(3) 1 calc R U P C 4
Cl1Y Cl 0.4745(15) 0.3604(19) 0.6564(11) 0.091(5) Uani 0.411(3) 1 d D U P C 4
Cl2Y Cl 0.2781(7) 0.2221(8) 0.7455(5) 0.076(2) Uani 0.411(3) 1 d D U P C 4
C43 C 0.424(8) 0.404(5) 0.727(4) 0.081(8) Uani 0.112(3) 1 d D U P D 5
H43I H 0.4187 0.4743 0.7192 0.098 Uiso 0.112(3) 1 calc R U P D 5
H43J H 0.5061 0.4266 0.7545 0.098 Uiso 0.112(3) 1 calc R U P D 5
Cl1 Cl 0.409(4) 0.326(5) 0.630(2) 0.088(8) Uani 0.112(3) 1 d D U P D 5
Cl2 Cl 0.317(3) 0.334(4) 0.7912(19) 0.090(7) Uani 0.112(3) 1 d D U P D 5
C39A C 0.4043(13) 0.7220(13) 1.0325(8) 0.055(4) Uani 0.670(14) 1 d D U P E 6
C40A C 0.4987(14) 0.7277(16) 1.0983(8) 0.068(5) Uani 0.670(14) 1 d D U P E 6
H40A H 0.5231 0.6680 1.0809 0.102 Uiso 0.670(14) 1 calc R U P E 6
H40B H 0.4636 0.7173 1.1518 0.102 Uiso 0.670(14) 1 calc R U P E 6
H40C H 0.5701 0.8016 1.1044 0.102 Uiso 0.670(14) 1 calc R U P E 6
C41A C 0.2943(13) 0.6068(12) 1.0205(9) 0.074(5) Uani 0.670(14) 1 d D U P E 6
H41A H 0.3206 0.5477 1.0061 0.110 Uiso 0.670(14) 1 calc R U P E 6
H41B H 0.2369 0.6022 0.9754 0.110 Uiso 0.670(14) 1 calc R U P E 6
H41C H 0.2545 0.5962 1.0723 0.110 Uiso 0.670(14) 1 calc R U P E 6
C42A C 0.3615(15) 0.8122(13) 1.0637(9) 0.070(5) Uani 0.670(14) 1 d D U P E 6
H42A H 0.2984 0.8076 1.0230 0.106 Uiso 0.670(14) 1 calc R U P E 6
H42B H 0.4307 0.8876 1.0702 0.106 Uiso 0.670(14) 1 calc R U P E 6
H42C H 0.3283 0.7987 1.1175 0.106 Uiso 0.670(14) 1 calc R U P E 6
C39Z C 0.408(2) 0.7031(19) 1.0292(12) 0.061(7) Uani 0.330(14) 1 d D U P E 7
C40Z C 0.495(3) 0.773(3) 1.1066(10) 0.073(8) Uani 0.330(14) 1 d D U P E 7
H40D H 0.5738 0.7722 1.1010 0.110 Uiso 0.330(14) 1 calc R U P E 7
H40E H 0.4609 0.7410 1.1562 0.110 Uiso 0.330(14) 1 calc R U P E 7
H40F H 0.5063 0.8512 1.1123 0.110 Uiso 0.330(14) 1 calc R U P E 7
C41Z C 0.383(3) 0.5797(17) 1.0265(17) 0.069(8) Uani 0.330(14) 1 d D U P E 7
H41D H 0.4599 0.5748 1.0297 0.103 Uiso 0.330(14) 1 calc R U P E 7
H41E H 0.3341 0.5348 0.9742 0.103 Uiso 0.330(14) 1 calc R U P E 7
H41F H 0.3378 0.5504 1.0738 0.103 Uiso 0.330(14) 1 calc R U P E 7
C42Z C 0.288(2) 0.711(3) 1.0374(17) 0.071(7) Uani 0.330(14) 1 d D U P E 7
H42D H 0.2251 0.6530 0.9955 0.107 Uiso 0.330(14) 1 calc R U P E 7
H42E H 0.2989 0.7858 1.0286 0.107 Uiso 0.330(14) 1 calc R U P E 7
H42F H 0.2622 0.6982 1.0933 0.107 Uiso 0.330(14) 1 calc R U P E 7


_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
B1 C24 1.679(14) . ?
B1 B6 1.752(14) . ?
B1 B5 1.772(14) . ?
B1 B2 1.797(17) . ?
B1 H1 1.10(2) . ?
B2 B3 1.774(14) . ?
B2 B6 1.774(15) . ?
B2 B7 1.805(13) . ?
B2 H2 1.10(2) . ?
B2 H23 1.00(4) . ?
B3 C23 1.584(12) . ?
B3 B7 1.720(13) . ?
B3 B8 1.734(12) . ?
B3 H23 0.99(4) . ?
B3 H3 1.09(2) . ?
B4 C23 1.725(11) . ?
B4 C24 1.730(12) . ?
B4 B5 1.747(14) . ?
B4 B9 1.751(14) . ?
B4 B8 1.754(13) . ?
B4 H4 1.1200 . ?
B5 C24 1.701(12) . ?
B5 B6 1.784(16) . ?
B5 B9 1.790(14) . ?
B5 H5 1.1200 . ?
B6 B9 1.787(14) . ?
B6 B7 1.799(14) . ?
B6 H6 1.1200 . ?
B7 B8 1.758(13) . ?
B7 B9 1.791(14) . ?
B7 H7 1.1200 . ?
B8 C23 1.718(12) . ?
B8 B9 1.773(13) . ?
B8 H8 1.1200 . ?
B9 H9 1.1200 . ?
C1 N1 1.371(10) . ?
C1 C2 1.392(11) . ?
C1 C7 1.470(10) . ?
C2 C3 1.377(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.362(11) . ?
C4 H4A 0.9500 . ?
C5 N1 1.341(9) . ?
C5 H5A 0.9500 . ?
C6 C11 1.405(10) . ?
C6 C7 1.415(10) . ?
C6 Ir1 2.083(7) . ?
C7 C8 1.397(10) . ?
C8 C9 1.379(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.371(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.393(11) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 N2 1.371(9) . ?
C12 C13 1.395(11) . ?
C12 C18 1.486(9) . ?
C13 C14 1.385(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.371(11) . ?
C15 H15A 0.9500 . ?
C16 N2 1.345(9) . ?
C16 H16A 0.9500 . ?
C17 C22 1.394(10) . ?
C17 C18 1.417(10) . ?
C17 Ir1 2.090(7) . ?
C18 C19 1.397(10) . ?
C19 C20 1.400(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.397(11) . ?
C20 C23 1.506(10) . ?
C21 C22 1.377(10) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.596(11) . ?
C24 H24A 1.11(2) . ?
C25 N3 1.366(9) . ?
C25 C26 1.376(10) . ?
C25 C30 1.467(11) . ?
C26 C27 1.388(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.402(11) . ?
C27 C35 1.519(10) . ?
C28 C29 1.364(10) . ?
C28 H28A 0.9500 . ?
C29 N3 1.361(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.369(11) . ?
C30 N4 1.374(9) . ?
C31 C32 1.398(11) . ?
C31 H31A 0.9500 . ?
C32 C33 1.403(11) . ?
C32 C39Z 1.516(18) . ?
C32 C39A 1.524(14) . ?
C33 C34 1.359(11) . ?
C33 H33A 0.9500 . ?
C34 N4 1.345(10) . ?
C34 H34A 0.9500 . ?
C35 C37 1.513(13) . ?
C35 C38 1.523(14) . ?
C35 C36 1.529(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Ir1 N4 2.015(6) . ?
Ir1 N3 2.026(6) . ?
Ir1 N2 2.053(6) . ?
Ir1 N1 2.056(6) . ?
C43A Cl1A 1.709(15) . ?
C43A Cl2A 1.733(15) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43Z Cl1Z 1.712(15) . ?
C43Z Cl2Z 1.738(16) . ?
C43Z H43C 0.9900 . ?
C43Z H43D 0.9900 . ?
C43B Cl2B 1.713(17) . ?
C43B Cl1B 1.724(14) . ?
C43B H43E 0.9900 . ?
C43B H43F 0.9900 . ?
C43Y Cl2Y 1.724(18) . ?
C43Y Cl1Y 1.726(15) . ?
C43Y H43G 0.9900 . ?
C43Y H43H 0.9900 . ?
C43 Cl1 1.724(17) . ?
C43 Cl2 1.725(18) . ?
C43 H43I 0.9900 . ?
C43 H43J 0.9900 . ?
C39A C41A 1.519(15) . ?
C39A C40A 1.526(15) . ?
C39A C42A 1.547(16) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C39Z C40Z 1.528(18) . ?
C39Z C41Z 1.530(18) . ?
C39Z C42Z 1.535(18) . ?
C40Z H40D 0.9800 . ?
C40Z H40E 0.9800 . ?
C40Z H40F 0.9800 . ?
C41Z H41D 0.9800 . ?
C41Z H41E 0.9800 . ?
C41Z H41F 0.9800 . ?
C42Z H42D 0.9800 . ?
C42Z H42E 0.9800 . ?
C42Z H42F 0.9800 . ?

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
C24 B1 B6 104.9(7) . . ?
C24 B1 B5 59.0(5) . . ?
B6 B1 B5 60.8(6) . . ?
C24 B1 B2 104.9(7) . . ?
B6 B1 B2 60.0(6) . . ?
B5 B1 B2 109.3(7) . . ?
C24 B1 H1 125(5) . . ?
B6 B1 H1 121(4) . . ?
B5 B1 H1 118(4) . . ?
B2 B1 H1 123(4) . . ?
B3 B2 B6 103.5(7) . . ?
B3 B2 B1 102.9(7) . . ?
B6 B2 B1 58.7(6) . . ?
B3 B2 B7 57.5(5) . . ?
B6 B2 B7 60.4(6) . . ?
B1 B2 B7 106.4(7) . . ?
B3 B2 H2 124(5) . . ?
B6 B2 H2 123(5) . . ?
B1 B2 H2 126(5) . . ?
B7 B2 H2 120(5) . . ?
B3 B2 H23 27(5) . . ?
B6 B2 H23 121(5) . . ?
B1 B2 H23 94(5) . . ?
B7 B2 H23 84(5) . . ?
H2 B2 H23 116(7) . . ?
C23 B3 B7 109.6(6) . . ?
C23 B3 B8 62.2(5) . . ?
B7 B3 B8 61.2(5) . . ?
C23 B3 B2 109.1(7) . . ?
B7 B3 B2 62.2(5) . . ?
B8 B3 B2 112.9(7) . . ?
C23 B3 H23 99(5) . . ?
B7 B3 H23 89(5) . . ?
B8 B3 H23 131(5) . . ?
B2 B3 H23 27(5) . . ?
C23 B3 H3 120(4) . . ?
B7 B3 H3 114(4) . . ?
B8 B3 H3 108(4) . . ?
B2 B3 H3 127(4) . . ?
H23 B3 H3 120(6) . . ?
C23 B4 C24 55.0(5) . . ?
C23 B4 B5 103.3(6) . . ?
C24 B4 B5 58.6(5) . . ?
C23 B4 B9 104.6(6) . . ?
C24 B4 B9 105.3(7) . . ?
B5 B4 B9 61.5(6) . . ?
C23 B4 B8 59.2(5) . . ?
C24 B4 B8 104.5(6) . . ?
B5 B4 B8 110.0(7) . . ?
B9 B4 B8 60.7(5) . . ?
C23 B4 H4 125.9 . . ?
C24 B4 H4 125.3 . . ?
B5 B4 H4 121.5 . . ?
B9 B4 H4 122.0 . . ?
B8 B4 H4 121.0 . . ?
C24 B5 B4 60.2(5) . . ?
C24 B5 B1 57.8(6) . . ?
B4 B5 B1 108.6(7) . . ?
C24 B5 B6 102.6(7) . . ?
B4 B5 B6 106.9(7) . . ?
B1 B5 B6 59.0(6) . . ?
C24 B5 B9 104.9(7) . . ?
B4 B5 B9 59.4(6) . . ?
B1 B5 B9 107.9(7) . . ?
B6 B5 B9 60.0(6) . . ?
C24 B5 H5 125.1 . . ?
B4 B5 H5 121.1 . . ?
B1 B5 H5 121.7 . . ?
B6 B5 H5 123.8 . . ?
B9 B5 H5 122.3 . . ?
B1 B6 B2 61.3(6) . . ?
B1 B6 B5 60.1(6) . . ?
B2 B6 B5 109.8(7) . . ?
B1 B6 B9 108.9(7) . . ?
B2 B6 B9 110.0(7) . . ?
B5 B6 B9 60.2(6) . . ?
B1 B6 B7 108.6(7) . . ?
B2 B6 B7 60.7(6) . . ?
B5 B6 B7 107.7(7) . . ?
B9 B6 B7 59.9(5) . . ?
B1 B6 H6 121.1 . . ?
B2 B6 H6 119.9 . . ?
B5 B6 H6 121.6 . . ?
B9 B6 H6 121.0 . . ?
B7 B6 H6 122.0 . . ?
B3 B7 B8 59.8(5) . . ?
B3 B7 B9 105.8(7) . . ?
B8 B7 B9 59.9(5) . . ?
B3 B7 B6 104.6(7) . . ?
B8 B7 B6 107.4(7) . . ?
B9 B7 B6 59.7(6) . . ?
B3 B7 B2 60.4(5) . . ?
B8 B7 B2 110.2(7) . . ?
B9 B7 B2 108.4(7) . . ?
B6 B7 B2 59.0(6) . . ?
B3 B7 H7 123.6 . . ?
B8 B7 H7 120.8 . . ?
B9 B7 H7 122.2 . . ?
B6 B7 H7 123.5 . . ?
B2 B7 H7 120.5 . . ?
C23 B8 B3 54.6(5) . . ?
C23 B8 B4 59.6(5) . . ?
B3 B8 B4 104.7(7) . . ?
C23 B8 B7 102.0(6) . . ?
B3 B8 B7 59.0(5) . . ?
B4 B8 B7 108.0(7) . . ?
C23 B8 B9 104.0(6) . . ?
B3 B8 B9 106.1(6) . . ?
B4 B8 B9 59.5(6) . . ?
B7 B8 B9 61.0(6) . . ?
C23 B8 H8 126.4 . . ?
B3 B8 H8 124.5 . . ?
B4 B8 H8 121.7 . . ?
B7 B8 H8 122.6 . . ?
B9 B8 H8 122.3 . . ?
B4 B9 B8 59.7(5) . . ?
B4 B9 B6 106.6(7) . . ?
B8 B9 B6 107.3(7) . . ?
B4 B9 B5 59.1(5) . . ?
B8 B9 B5 107.2(6) . . ?
B6 B9 B5 59.9(6) . . ?
B4 B9 B7 106.6(6) . . ?
B8 B9 B7 59.1(5) . . ?
B6 B9 B7 60.4(6) . . ?
B5 B9 B7 107.8(7) . . ?
B4 B9 H9 122.8 . . ?
B8 B9 H9 122.3 . . ?
B6 B9 H9 122.0 . . ?
B5 B9 H9 122.0 . . ?
B7 B9 H9 122.1 . . ?
N1 C1 C2 120.4(7) . . ?
N1 C1 C7 115.1(7) . . ?
C2 C1 C7 124.5(7) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 123.4(7) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C11 C6 C7 116.6(7) . . ?
C11 C6 Ir1 129.5(6) . . ?
C7 C6 Ir1 113.9(5) . . ?
C8 C7 C6 121.3(7) . . ?
C8 C7 C1 123.8(7) . . ?
C6 C7 C1 114.9(7) . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 121.0(8) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C6 121.2(7) . . ?
C10 C11 H11A 119.4 . . ?
C6 C11 H11A 119.4 . . ?
N2 C12 C13 121.0(7) . . ?
N2 C12 C18 113.9(6) . . ?
C13 C12 C18 125.0(7) . . ?
C14 C13 C12 119.5(8) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C15 C14 C13 119.8(8) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C14 117.4(7) . . ?
C16 C15 H15A 121.3 . . ?
C14 C15 H15A 121.3 . . ?
N2 C16 C15 125.0(8) . . ?
N2 C16 H16A 117.5 . . ?
C15 C16 H16A 117.5 . . ?
C22 C17 C18 115.4(7) . . ?
C22 C17 Ir1 131.5(6) . . ?
C18 C17 Ir1 113.1(5) . . ?
C19 C18 C17 122.0(6) . . ?
C19 C18 C12 122.2(7) . . ?
C17 C18 C12 115.7(6) . . ?
C18 C19 C20 121.1(7) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C21 C20 C19 116.5(7) . . ?
C21 C20 C23 122.2(7) . . ?
C19 C20 C23 121.2(7) . . ?
C22 C21 C20 122.3(7) . . ?
C22 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
C21 C22 C17 122.6(7) . . ?
C21 C22 H22A 118.7 . . ?
C17 C22 H22A 118.7 . . ?
C20 C23 B3 120.7(6) . . ?
C20 C23 C24 116.8(7) . . ?
B3 C23 C24 111.5(7) . . ?
C20 C23 B8 121.2(6) . . ?
B3 C23 B8 63.2(5) . . ?
C24 C23 B8 112.4(6) . . ?
C20 C23 B4 118.3(6) . . ?
B3 C23 B4 113.1(6) . . ?
C24 C23 B4 62.6(5) . . ?
B8 C23 B4 61.2(5) . . ?
C23 C24 B1 111.5(8) . . ?
C23 C24 B5 111.3(7) . . ?
B1 C24 B5 63.2(6) . . ?
C23 C24 B4 62.3(5) . . ?
B1 C24 B4 113.9(7) . . ?
B5 C24 B4 61.2(6) . . ?
C23 C24 H24A 121(5) . . ?
B1 C24 H24A 118(5) . . ?
B5 C24 H24A 119(5) . . ?
B4 C24 H24A 119(5) . . ?
N3 C25 C26 119.8(7) . . ?
N3 C25 C30 114.0(6) . . ?
C26 C25 C30 126.1(7) . . ?
C25 C26 C27 124.2(8) . . ?
C25 C26 H26A 117.9 . . ?
C27 C26 H26A 117.9 . . ?
C26 C27 C28 114.1(7) . . ?
C26 C27 C35 124.7(7) . . ?
C28 C27 C35 121.1(7) . . ?
C29 C28 C27 121.3(8) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
N3 C29 C28 123.1(7) . . ?
N3 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
C31 C30 N4 121.1(7) . . ?
C31 C30 C25 125.4(7) . . ?
N4 C30 C25 113.5(6) . . ?
C30 C31 C32 122.1(7) . . ?
C30 C31 H31A 119.0 . . ?
C32 C31 H31A 119.0 . . ?
C31 C32 C33 115.3(7) . . ?
C31 C32 C39Z 124.7(11) . . ?
C33 C32 C39Z 119.7(11) . . ?
C31 C32 C39A 121.5(9) . . ?
C33 C32 C39A 122.9(9) . . ?
C34 C33 C32 120.7(8) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
N4 C34 C33 123.6(7) . . ?
N4 C34 H34A 118.2 . . ?
C33 C34 H34A 118.2 . . ?
C37 C35 C27 109.0(7) . . ?
C37 C35 C38 109.8(10) . . ?
C27 C35 C38 110.5(8) . . ?
C37 C35 C36 108.1(8) . . ?
C27 C35 C36 110.2(7) . . ?
C38 C35 C36 109.2(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 Ir1 N3 79.1(2) . . ?
N4 Ir1 N2 172.8(2) . . ?
N3 Ir1 N2 98.1(2) . . ?
N4 Ir1 N1 96.3(2) . . ?
N3 Ir1 N1 172.8(2) . . ?
N2 Ir1 N1 87.1(2) . . ?
N4 Ir1 C6 91.8(3) . . ?
N3 Ir1 C6 94.9(3) . . ?
N2 Ir1 C6 95.0(3) . . ?
N1 Ir1 C6 79.6(3) . . ?
N4 Ir1 C17 93.4(3) . . ?
N3 Ir1 C17 89.9(3) . . ?
N2 Ir1 C17 79.9(3) . . ?
N1 Ir1 C17 96.0(3) . . ?
C6 Ir1 C17 173.5(3) . . ?
C5 N1 C1 118.3(6) . . ?
C5 N1 Ir1 125.4(5) . . ?
C1 N1 Ir1 116.3(5) . . ?
C16 N2 C12 117.2(7) . . ?
C16 N2 Ir1 125.6(5) . . ?
C12 N2 Ir1 117.1(5) . . ?
C29 N3 C25 117.5(6) . . ?
C29 N3 Ir1 126.1(5) . . ?
C25 N3 Ir1 116.4(5) . . ?
C34 N4 C30 117.2(6) . . ?
C34 N4 Ir1 125.9(5) . . ?
C30 N4 Ir1 116.7(5) . . ?
Cl1A C43A Cl2A 113.6(13) . . ?
Cl1A C43A H43A 108.9 . . ?
Cl2A C43A H43A 108.9 . . ?
Cl1A C43A H43B 108.9 . . ?
Cl2A C43A H43B 108.9 . . ?
H43A C43A H43B 107.7 . . ?
Cl1Z C43Z Cl2Z 113.8(13) . . ?
Cl1Z C43Z H43C 108.8 . . ?
Cl2Z C43Z H43C 108.8 . . ?
Cl1Z C43Z H43D 108.8 . . ?
Cl2Z C43Z H43D 108.8 . . ?
H43C C43Z H43D 107.7 . . ?
Cl2B C43B Cl1B 116.5(14) . . ?
Cl2B C43B H43E 108.2 . . ?
Cl1B C43B H43E 108.2 . . ?
Cl2B C43B H43F 108.2 . . ?
Cl1B C43B H43F 108.2 . . ?
H43E C43B H43F 107.3 . . ?
Cl2Y C43Y Cl1Y 113.3(15) . . ?
Cl2Y C43Y H43G 108.9 . . ?
Cl1Y C43Y H43G 108.9 . . ?
Cl2Y C43Y H43H 108.9 . . ?
Cl1Y C43Y H43H 108.9 . . ?
H43G C43Y H43H 107.7 . . ?
Cl1 C43 Cl2 114.0(17) . . ?
Cl1 C43 H43I 108.8 . . ?
Cl2 C43 H43I 108.8 . . ?
Cl1 C43 H43J 108.8 . . ?
Cl2 C43 H43J 108.8 . . ?
H43I C43 H43J 107.7 . . ?
C41A C39A C32 110.8(10) . . ?
C41A C39A C40A 110.2(11) . . ?
C32 C39A C40A 110.1(10) . . ?
C41A C39A C42A 108.1(11) . . ?
C32 C39A C42A 109.1(10) . . ?
C40A C39A C42A 108.5(11) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C39A C42A H42A 109.5 . . ?
C39A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C39A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C32 C39Z C40Z 111.2(14) . . ?
C32 C39Z C41Z 111.1(14) . . ?
C40Z C39Z C41Z 108.3(14) . . ?
C32 C39Z C42Z 109.1(13) . . ?
C40Z C39Z C42Z 108.6(14) . . ?
C41Z C39Z C42Z 108.4(14) . . ?
C39Z C40Z H40D 109.5 . . ?
C39Z C40Z H40E 109.5 . . ?
H40D C40Z H40E 109.5 . . ?
C39Z C40Z H40F 109.5 . . ?
H40D C40Z H40F 109.5 . . ?
H40E C40Z H40F 109.5 . . ?
C39Z C41Z H41D 109.5 . . ?
C39Z C41Z H41E 109.5 . . ?
H41D C41Z H41E 109.5 . . ?
C39Z C41Z H41F 109.5 . . ?
H41D C41Z H41F 109.5 . . ?
H41E C41Z H41F 109.5 . . ?
C39Z C42Z H42D 109.5 . . ?
C39Z C42Z H42E 109.5 . . ?
H42D C42Z H42E 109.5 . . ?
C39Z C42Z H42F 109.5 . . ?
H42D C42Z H42F 109.5 . . ?
H42E C42Z H42F 109.5 . . ?

_refine_diff_density_max         0.811
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.175



