#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/52/4085231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4085231
loop_
_publ_author_name
'Müller, Astrid L.'
'Bleith, Tim'
'Roth, Torsten'
'Wadepohl, Hubert'
'Gade, Lutz H.'
_publ_section_title
;
 Iridium Half-Sandwich Complexes with Di- and Tridentate
 Bis(pyridylimino)isoindolato Ligands: Stoichiometric and Catalytic
 Reactivity
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2326
_journal_paper_doi               10.1021/om501138t
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C36 H43 Ir N5, 3.5(C H2 Cl2), C24 H20 B'
_chemical_formula_sum            'C63.5 H70 B Cl7 Ir N5'
_chemical_formula_weight         1354.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_am14
_audit_creation_date             2014-10-14
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
'14.10.2014 11:46:23 CEST UTC+02:00  encif 1.24'
_cell_angle_alpha                105.595(7)
_cell_angle_beta                 104.010(12)
_cell_angle_gamma                101.462(12)
_cell_formula_units_Z            2
_cell_length_a                   12.856(5)
_cell_length_b                   15.116(6)
_cell_length_c                   17.523(8)
_cell_measurement_reflns_used    7592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.10
_cell_measurement_theta_min      2.23
_cell_volume                     3053(2)
_computing_cell_refinement
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction
'SAINT V8.27B (Bruker AXS, 1997-2013), SADABS-2012_1 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-14); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.19
_diffrn_detector_type            CCD-PXL-KAF2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78336
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.547
_diffrn_reflns_theta_min         1.583
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.035
_refine_diff_density_min         -2.197
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         20598
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+4.8840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18999
_reflns_number_total             20598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om501138t_si_003.cif
_cod_data_source_block           ga_am14
_cod_depositor_comments
'Adding full bibliography for 4085217--4085232.cif.'
_cod_original_formula_sum        'C63.50 H70 B Cl7 Ir N5'
_cod_database_code               4085231
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               1718
_audit_block_usercomment         AM345_3
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.687
_shelx_estimated_absorpt_t_min   0.537
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C73-Cl76 \\sim C73-Cl77
 with sigma of 0.02
 C74-Cl78 \\sim C74-Cl78_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl76 \\sim Cl77: within 0.8A with sigma of 0.02 and sigma for terminal atoms of
0.02
4. Same fragment restrains
{Cl71, Cl72, C71}
as
{Cl75, Cl76, C73}
{Cl71, Cl72, C71}
as
{Cl73, Cl74, C72}
5. Others
 Sof(H73C)=Sof(H73D)=Sof(Cl77)=1-FVAR(1)
 Sof(Cl76)=Sof(H73A)=Sof(H73B)=FVAR(1)
 Fixed Sof: C74(0.5) H74A(0.5) H74B(0.5)
6.a Riding coordinates:
 C74(H74A,H74B)
6.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B), C73(H73C,H73D), C72(H72A,H72B)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C60(H60), C62(H62), C63(H63), C64(H64), C61(H61)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.63903(2) 0.29714(2) 0.68182(2) 0.01019(2) Uani 1 1 d . . . .
N1 N 0.59072(15) 0.17355(13) 0.58342(11) 0.0129(3) Uani 1 1 d . . . .
N2 N 0.40800(15) 0.17371(13) 0.51569(12) 0.0135(3) Uani 1 1 d . . . .
N3 N 0.46770(15) 0.24742(13) 0.66828(11) 0.0131(3) Uani 1 1 d . . . .
N4 N 0.75057(16) 0.11895(13) 0.61799(11) 0.0138(3) Uani 1 1 d . . . .
N5 N 0.69795(15) 0.20061(13) 0.73783(11) 0.0121(3) Uani 1 1 d . . . .
C1 C 0.50121(17) 0.15329(15) 0.51462(13) 0.0124(3) Uani 1 1 d . . . .
C2 C 0.52705(18) 0.09783(14) 0.44174(13) 0.0132(4) Uani 1 1 d . . . .
C3 C 0.63102(19) 0.08283(15) 0.47246(13) 0.0141(4) Uani 1 1 d . . . .
C4 C 0.66721(17) 0.12727(15) 0.56414(13) 0.0124(3) Uani 1 1 d . . . .
C5 C 0.46763(19) 0.06011(16) 0.35712(13) 0.0159(4) Uani 1 1 d . . . .
H5 H 0.3965 0.0691 0.3362 0.019 Uiso 1 1 calc R . . .
C6 C 0.5162(2) 0.00844(17) 0.30382(15) 0.0201(4) Uani 1 1 d . . . .
H6 H 0.4778 -0.0176 0.2456 0.024 Uiso 1 1 calc R . . .
C7 C 0.6205(2) -0.00550(17) 0.33487(15) 0.0219(5) Uani 1 1 d . . . .
H7 H 0.6519 -0.0404 0.2972 0.026 Uiso 1 1 calc R . . .
C8 C 0.6795(2) 0.03098(17) 0.42025(15) 0.0185(4) Uani 1 1 d . . . .
H8 H 0.7497 0.0207 0.4415 0.022 Uiso 1 1 calc R . . .
C9 C 0.38763(17) 0.20551(15) 0.59163(13) 0.0126(3) Uani 1 1 d . . . .
C10 C 0.27438(18) 0.18866(16) 0.58625(14) 0.0153(4) Uani 1 1 d . . . .
H10 H 0.2197 0.1616 0.5327 0.018 Uiso 1 1 calc R . . .
C11 C 0.23920(18) 0.20989(16) 0.65588(15) 0.0155(4) Uani 1 1 d . . . .
C12 C 0.32269(18) 0.25291(17) 0.73308(14) 0.0166(4) Uani 1 1 d . . . .
H12 H 0.3035 0.2703 0.7830 0.020 Uiso 1 1 calc R . . .
C13 C 0.43344(18) 0.26997(17) 0.73609(14) 0.0159(4) Uani 1 1 d . . . .
H13 H 0.4889 0.2994 0.7892 0.019 Uiso 1 1 calc R . . .
C14 C 0.75297(17) 0.14160(15) 0.70119(13) 0.0120(3) Uani 1 1 d . . . .
C15 C 0.81473(18) 0.09621(16) 0.74702(14) 0.0143(4) Uani 1 1 d . . . .
H15 H 0.8560 0.0585 0.7216 0.017 Uiso 1 1 calc R . . .
C16 C 0.81803(18) 0.10427(15) 0.82889(13) 0.0137(4) Uani 1 1 d . . . .
C17 C 0.75618(18) 0.16112(16) 0.86324(14) 0.0155(4) Uani 1 1 d . . . .
H17 H 0.7528 0.1675 0.9180 0.019 Uiso 1 1 calc R . . .
C18 C 0.69982(18) 0.20811(16) 0.81677(13) 0.0143(4) Uani 1 1 d . . . .
H18 H 0.6602 0.2479 0.8419 0.017 Uiso 1 1 calc R . . .
C19 C 0.11500(19) 0.18329(18) 0.64737(16) 0.0201(4) Uani 1 1 d . . . .
C20 C 0.0720(3) 0.0734(2) 0.6178(3) 0.0428(9) Uani 1 1 d . . . .
H20A H 0.0823 0.0465 0.5636 0.064 Uiso 1 1 calc GR . . .
H20B H -0.0075 0.0543 0.6124 0.064 Uiso 1 1 calc GR . . .
H20C H 0.1139 0.0495 0.6585 0.064 Uiso 1 1 calc GR . . .
C21 C 0.0505(2) 0.2215(3) 0.5835(2) 0.0364(7) Uani 1 1 d . . . .
H21A H 0.0758 0.2916 0.6039 0.055 Uiso 1 1 calc GR . . .
H21B H -0.0296 0.1999 0.5756 0.055 Uiso 1 1 calc GR . . .
H21C H 0.0644 0.1972 0.5302 0.055 Uiso 1 1 calc GR . . .
C22 C 0.0942(2) 0.2226(2) 0.73041(17) 0.0231(5) Uani 1 1 d . . . .
H22A H 0.1339 0.1976 0.7712 0.035 Uiso 1 1 calc GR . . .
H22B H 0.0140 0.2029 0.7226 0.035 Uiso 1 1 calc GR . . .
H22C H 0.1215 0.2927 0.7508 0.035 Uiso 1 1 calc GR . . .
C23 C 0.88861(18) 0.05543(16) 0.87732(14) 0.0148(4) Uani 1 1 d . . . .
C24 C 0.8633(2) 0.05780(18) 0.95887(15) 0.0203(4) Uani 1 1 d . . . .
H24A H 0.8826 0.1244 0.9953 0.031 Uiso 1 1 calc GR . . .
H24B H 0.9074 0.0232 0.9870 0.031 Uiso 1 1 calc GR . . .
H24C H 0.7835 0.0274 0.9465 0.031 Uiso 1 1 calc GR . . .
C25 C 1.0118(2) 0.11040(19) 0.89794(17) 0.0234(5) Uani 1 1 d . . . .
H25A H 1.0309 0.1029 0.8462 0.035 Uiso 1 1 calc GR . . .
H25B H 1.0596 0.0849 0.9339 0.035 Uiso 1 1 calc GR . . .
H25C H 1.0232 0.1784 0.9269 0.035 Uiso 1 1 calc GR . . .
C26 C 0.8678(2) -0.04919(17) 0.82415(17) 0.0234(5) Uani 1 1 d . . . .
H26A H 0.7879 -0.0824 0.8061 0.035 Uiso 1 1 calc GR . . .
H26B H 0.9100 -0.0808 0.8573 0.035 Uiso 1 1 calc GR . . .
H26C H 0.8924 -0.0510 0.7751 0.035 Uiso 1 1 calc GR . . .
C27 C 0.65736(19) 0.45039(15) 0.73574(15) 0.0164(4) Uani 1 1 d . . . .
C28 C 0.63876(19) 0.42311(15) 0.64630(15) 0.0159(4) Uani 1 1 d . . . .
C29 C 0.73141(19) 0.39000(16) 0.63059(14) 0.0159(4) Uani 1 1 d . . . .
C30 C 0.80303(18) 0.39118(15) 0.70767(14) 0.0148(4) Uani 1 1 d . . . .
C31 C 0.75677(19) 0.42983(15) 0.77328(14) 0.0162(4) Uani 1 1 d . . . .
C32 C 0.5870(2) 0.49694(19) 0.78045(18) 0.0256(5) Uani 1 1 d . . . .
H32A H 0.5086 0.4716 0.7454 0.038 Uiso 1 1 calc GR . . .
H32B H 0.6114 0.5663 0.7924 0.038 Uiso 1 1 calc GR . . .
H32C H 0.5947 0.4835 0.8329 0.038 Uiso 1 1 calc GR . . .
C33 C 0.5468(2) 0.43681(19) 0.58352(17) 0.0252(5) Uani 1 1 d . . . .
H33A H 0.5293 0.3874 0.5293 0.038 Uiso 1 1 calc GR . . .
H33B H 0.5706 0.5002 0.5785 0.038 Uiso 1 1 calc GR . . .
H33C H 0.4801 0.4319 0.6017 0.038 Uiso 1 1 calc GR . . .
C34 C 0.7472(2) 0.35638(19) 0.54663(16) 0.0240(5) Uani 1 1 d . . . .
H34A H 0.7924 0.3113 0.5466 0.036 Uiso 1 1 calc GR . . .
H34B H 0.7853 0.4114 0.5345 0.036 Uiso 1 1 calc GR . . .
H34C H 0.6741 0.3245 0.5039 0.036 Uiso 1 1 calc GR . . .
C35 C 0.91038(19) 0.36480(18) 0.72010(17) 0.0216(5) Uani 1 1 d . . . .
H35A H 0.9229 0.3405 0.7671 0.032 Uiso 1 1 calc GR . . .
H35B H 0.9721 0.4214 0.7319 0.032 Uiso 1 1 calc GR . . .
H35C H 0.9065 0.3151 0.6694 0.032 Uiso 1 1 calc GR . . .
C36 C 0.8084(2) 0.44758(18) 0.86366(15) 0.0229(5) Uani 1 1 d . . . .
H36A H 0.7505 0.4470 0.8912 0.034 Uiso 1 1 calc GR . . .
H36B H 0.8647 0.5101 0.8888 0.034 Uiso 1 1 calc GR . . .
H36C H 0.8440 0.3974 0.8705 0.034 Uiso 1 1 calc GR . . .
Cl71 Cl 0.25244(6) 0.34249(5) 0.44932(4) 0.02741(12) Uani 1 1 d . . . .
Cl72 Cl 0.38346(6) 0.28872(5) 0.33828(4) 0.03141(14) Uani 1 1 d . . . .
C71 C 0.2674(2) 0.25048(19) 0.36976(17) 0.0257(5) Uani 1 1 d . . . .
H71A H 0.2756 0.1963 0.3899 0.031 Uiso 1 1 calc R . . .
H71B H 0.1988 0.2272 0.3210 0.031 Uiso 1 1 calc R . . .
Cl75 Cl 0.55432(5) -0.12210(4) 0.83567(4) 0.02235(11) Uani 1 1 d . . . .
Cl76 Cl 0.7154(3) -0.2112(5) 0.9115(5) 0.0344(9) Uani 0.51(3) 1 d . P A 2
C73 C 0.5736(2) -0.21294(19) 0.87857(18) 0.0237(5) Uani 1 1 d . . . .
H73A H 0.5298 -0.2760 0.8363 0.028 Uiso 0.51(3) 1 calc R P A 2
H73B H 0.5448 -0.2049 0.9268 0.028 Uiso 0.51(3) 1 calc R P A 2
H73C H 0.5244 -0.2188 0.9136 0.028 Uiso 0.49(3) 1 calc R P A 3
H73D H 0.5522 -0.2749 0.8330 0.028 Uiso 0.49(3) 1 calc R P A 3
Cl73 Cl 0.20227(8) -0.03651(6) 0.82111(6) 0.0467(2) Uani 1 1 d . . . .
Cl74 Cl 0.03393(10) -0.15660(8) 0.66333(7) 0.0605(3) Uani 1 1 d . . . .
C72 C 0.1276(5) -0.1528(3) 0.7559(3) 0.0748(17) Uani 1 1 d . . . .
H72A H 0.0856 -0.1850 0.7861 0.090 Uiso 1 1 calc R . . .
H72B H 0.1808 -0.1887 0.7421 0.090 Uiso 1 1 calc R . . .
Cl78 Cl 0.99606(15) 0.39850(13) 0.46893(11) 0.0871(5) Uani 1 1 d . . . .
C41 C 0.77174(18) 0.47652(15) 1.09779(13) 0.0138(4) Uani 1 1 d . . . .
C42 C 0.6804(2) 0.51494(17) 1.08280(15) 0.0187(4) Uani 1 1 d . . . .
H42 H 0.6136 0.4857 1.0914 0.022 Uiso 1 1 calc R . . .
C43 C 0.6842(2) 0.59403(18) 1.05595(16) 0.0240(5) Uani 1 1 d . . . .
H43 H 0.6201 0.6166 1.0450 0.029 Uiso 1 1 calc R . . .
C44 C 0.7820(3) 0.64004(18) 1.04511(16) 0.0260(5) Uani 1 1 d . . . .
H44 H 0.7856 0.6945 1.0276 0.031 Uiso 1 1 calc R . . .
C45 C 0.8736(2) 0.60532(18) 1.06019(16) 0.0227(5) Uani 1 1 d . . . .
H45 H 0.9410 0.6363 1.0533 0.027 Uiso 1 1 calc R . . .
C46 C 0.86787(19) 0.52465(16) 1.08557(14) 0.0164(4) Uani 1 1 d . . . .
H46 H 0.9318 0.5017 1.0949 0.020 Uiso 1 1 calc R . . .
C48 C 0.93606(19) 0.32592(17) 1.09578(15) 0.0183(4) Uani 1 1 d . . . .
H48 H 0.8958 0.3100 1.0385 0.022 Uiso 1 1 calc R . . .
C49 C 1.0406(2) 0.31016(18) 1.11637(17) 0.0222(5) Uani 1 1 d . . . .
H49 H 1.0697 0.2835 1.0734 0.027 Uiso 1 1 calc R . . .
C50 C 1.1028(2) 0.33313(19) 1.19932(18) 0.0241(5) Uani 1 1 d . . . .
H50 H 1.1743 0.3225 1.2136 0.029 Uiso 1 1 calc R . . .
C51 C 1.0584(2) 0.3719(2) 1.26106(17) 0.0245(5) Uani 1 1 d . . . .
H51 H 1.0998 0.3885 1.3182 0.029 Uiso 1 1 calc R . . .
C52 C 0.9528(2) 0.38646(17) 1.23881(15) 0.0190(4) Uani 1 1 d . . . .
H52 H 0.9240 0.4127 1.2821 0.023 Uiso 1 1 calc R . . .
C53 C 0.72300(18) 0.40512(15) 1.21386(13) 0.0136(4) Uani 1 1 d . . . .
C54 C 0.7356(2) 0.49851(16) 1.26507(14) 0.0177(4) Uani 1 1 d . . . .
H54 H 0.7638 0.5508 1.2484 0.021 Uiso 1 1 calc R . . .
C55 C 0.7087(2) 0.51757(18) 1.33902(15) 0.0201(4) Uani 1 1 d . . . .
H55 H 0.7181 0.5818 1.3714 0.024 Uiso 1 1 calc R . . .
C56 C 0.6681(2) 0.44284(18) 1.36559(15) 0.0199(4) Uani 1 1 d . . . .
H56 H 0.6493 0.4553 1.4159 0.024 Uiso 1 1 calc R . . .
C57 C 0.6554(2) 0.35011(18) 1.31749(15) 0.0195(4) Uani 1 1 d . . . .
H57 H 0.6287 0.2983 1.3352 0.023 Uiso 1 1 calc R . . .
C58 C 0.68182(19) 0.33211(16) 1.24297(14) 0.0163(4) Uani 1 1 d . . . .
H58 H 0.6714 0.2676 1.2107 0.020 Uiso 1 1 calc R . . .
C59 C 0.67459(18) 0.28625(15) 1.05663(13) 0.0130(3) Uani 1 1 d . . . .
C47 C 0.88724(18) 0.36430(15) 1.15592(13) 0.0139(4) Uani 1 1 d . . . .
C60 C 0.67902(18) 0.19435(15) 1.05929(13) 0.0137(4) Uani 1 1 d . . . .
H60 H 0.7381 0.1900 1.1015 0.016 Uiso 1 1 calc R . . .
C62 C 0.51380(19) 0.11370(17) 0.93986(14) 0.0183(4) Uani 1 1 d . . . .
H62 H 0.4597 0.0566 0.9017 0.022 Uiso 1 1 calc R . . .
C63 C 0.5073(2) 0.20217(18) 0.93368(14) 0.0188(4) Uani 1 1 d . . . .
H63 H 0.4487 0.2057 0.8906 0.023 Uiso 1 1 calc R . . .
C64 C 0.58636(18) 0.28618(16) 0.99060(14) 0.0155(4) Uani 1 1 d . . . .
H64 H 0.5804 0.3457 0.9845 0.019 Uiso 1 1 calc R . . .
C74 C 1.0259(7) 0.4994(6) 0.5495(5) 0.055(2) Uani 0.5 1 d . P . .
H74A H 1.1057 0.5146 0.5818 0.066 Uiso 0.5 1 d R P . .
H74B H 0.9819 0.4846 0.5860 0.066 Uiso 0.5 1 d R P . .
B B 0.76379(19) 0.38363(17) 1.13004(14) 0.0124(4) Uani 1 1 d . . . .
C61 C 0.60113(19) 0.10991(16) 1.00305(14) 0.0165(4) Uani 1 1 d . . . .
H61 H 0.6074 0.0499 1.0077 0.020 Uiso 1 1 calc R . . .
Cl77 Cl 0.7126(4) -0.1878(11) 0.9390(13) 0.054(3) Uani 0.49(3) 1 d . P A 3
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ir N3 78.62(7) . .
N1 Ir N5 77.37(8) . .
N1 Ir C27 152.04(8) . .
N1 Ir C28 113.85(9) . .
N1 Ir C29 98.30(9) . .
N1 Ir C30 116.38(8) . .
N1 Ir C31 155.19(8) . .
N3 Ir N5 98.42(7) . .
N3 Ir C27 97.18(8) . .
N3 Ir C28 99.85(8) . .
N3 Ir C29 133.65(8) . .
N3 Ir C30 161.76(8) . .
N3 Ir C31 126.16(8) . .
N5 Ir C27 130.45(8) . .
N5 Ir C28 160.16(8) . .
N5 Ir C29 126.37(8) . .
N5 Ir C30 95.20(8) . .
N5 Ir C31 97.73(8) . .
C28 Ir C27 39.05(9) . .
C28 Ir C29 38.79(9) . .
C28 Ir C30 65.35(9) . .
C28 Ir C31 65.02(9) . .
C29 Ir C27 64.48(9) . .
C29 Ir C31 64.72(9) . .
C30 Ir C27 64.66(9) . .
C30 Ir C29 38.60(9) . .
C30 Ir C31 39.19(8) . .
C31 Ir C27 37.91(8) . .
C1 N1 Ir 122.51(14) . .
C1 N1 C4 111.06(18) . .
C4 N1 Ir 120.71(14) . .
C1 N2 C9 119.52(18) . .
C9 N3 Ir 122.21(14) . .
C13 N3 Ir 119.10(15) . .
C13 N3 C9 117.94(19) . .
C4 N4 C14 118.74(18) . .
C14 N5 Ir 120.60(14) . .
C18 N5 Ir 120.42(14) . .
C18 N5 C14 117.93(18) . .
N1 C1 C2 107.51(18) . .
N2 C1 N1 125.0(2) . .
N2 C1 C2 127.29(19) . .
C3 C2 C1 106.77(18) . .
C5 C2 C1 132.3(2) . .
C5 C2 C3 120.9(2) . .
C2 C3 C4 106.75(18) . .
C8 C3 C2 121.9(2) . .
C8 C3 C4 131.3(2) . .
N1 C4 C3 107.34(18) . .
N4 C4 N1 125.2(2) . .
N4 C4 C3 127.2(2) . .
C2 C5 H5 121.2 . .
C2 C5 C6 117.7(2) . .
C6 C5 H5 121.2 . .
C5 C6 H6 119.5 . .
C5 C6 C7 121.1(2) . .
C7 C6 H6 119.5 . .
C6 C7 H7 119.4 . .
C8 C7 C6 121.3(2) . .
C8 C7 H7 119.4 . .
C3 C8 C7 117.2(2) . .
C3 C8 H8 121.4 . .
C7 C8 H8 121.4 . .
N2 C9 C10 114.97(19) . .
N3 C9 N2 125.50(19) . .
N3 C9 C10 119.49(19) . .
C9 C10 H10 118.7 . .
C11 C10 C9 122.6(2) . .
C11 C10 H10 118.7 . .
C10 C11 C12 116.6(2) . .
C10 C11 C19 120.7(2) . .
C12 C11 C19 122.7(2) . .
C11 C12 H12 120.3 . .
C13 C12 C11 119.3(2) . .
C13 C12 H12 120.3 . .
N3 C13 C12 124.0(2) . .
N3 C13 H13 118.0 . .
C12 C13 H13 118.0 . .
N4 C14 C15 114.85(18) . .
N5 C14 N4 125.11(18) . .
N5 C14 C15 120.01(19) . .
C14 C15 H15 118.8 . .
C16 C15 C14 122.3(2) . .
C16 C15 H15 118.8 . .
C15 C16 C17 116.29(19) . .
C15 C16 C23 120.6(2) . .
C17 C16 C23 123.05(19) . .
C16 C17 H17 120.3 . .
C18 C17 C16 119.5(2) . .
C18 C17 H17 120.3 . .
N5 C18 C17 123.8(2) . .
N5 C18 H18 118.1 . .
C17 C18 H18 118.1 . .
C11 C19 C20 107.7(2) . .
C11 C19 C21 110.3(2) . .
C21 C19 C20 109.9(3) . .
C22 C19 C11 112.0(2) . .
C22 C19 C20 108.0(2) . .
C22 C19 C21 109.0(2) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C16 C23 C24 111.73(19) . .
C16 C23 C25 107.12(17) . .
C16 C23 C26 110.41(19) . .
C24 C23 C25 109.03(19) . .
C24 C23 C26 108.98(19) . .
C26 C23 C25 109.5(2) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 Ir 69.10(12) . .
C28 C27 C32 125.4(2) . .
C31 C27 Ir 70.70(12) . .
C31 C27 C28 108.41(19) . .
C31 C27 C32 126.1(2) . .
C32 C27 Ir 128.46(17) . .
C27 C28 Ir 71.85(12) . .
C27 C28 C33 126.2(2) . .
C29 C28 Ir 71.17(12) . .
C29 C28 C27 107.29(19) . .
C29 C28 C33 126.2(2) . .
C33 C28 Ir 127.13(17) . .
C28 C29 Ir 70.04(12) . .
C28 C29 C34 125.2(2) . .
C30 C29 Ir 70.30(12) . .
C30 C29 C28 108.7(2) . .
C30 C29 C34 126.1(2) . .
C34 C29 Ir 123.80(16) . .
C29 C30 Ir 71.10(12) . .
C29 C30 C31 107.60(19) . .
C29 C30 C35 126.4(2) . .
C31 C30 Ir 71.27(12) . .
C31 C30 C35 125.8(2) . .
C35 C30 Ir 126.54(16) . .
C27 C31 Ir 71.39(13) . .
C27 C31 C30 107.9(2) . .
C27 C31 C36 126.8(2) . .
C30 C31 Ir 69.54(12) . .
C30 C31 C36 125.2(2) . .
C36 C31 Ir 126.40(17) . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C28 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
C28 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Cl71 C71 H71A 109.1 . .
Cl71 C71 H71B 109.1 . .
Cl72 C71 Cl71 112.40(15) . .
Cl72 C71 H71A 109.1 . .
Cl72 C71 H71B 109.1 . .
H71A C71 H71B 107.9 . .
Cl75 C73 Cl76 112.38(19) . .
Cl75 C73 H73A 109.1 . .
Cl75 C73 H73B 109.1 . .
Cl75 C73 H73C 109.4 . .
Cl75 C73 H73D 109.4 . .
Cl76 C73 H73A 109.1 . .
Cl76 C73 H73B 109.1 . .
H73A C73 H73B 107.9 . .
H73C C73 H73D 108.0 . .
Cl77 C73 Cl75 111.1(2) . .
Cl77 C73 H73C 109.4 . .
Cl77 C73 H73D 109.4 . .
Cl73 C72 Cl74 112.9(2) . .
Cl73 C72 H72A 109.0 . .
Cl73 C72 H72B 109.0 . .
Cl74 C72 H72A 109.0 . .
Cl74 C72 H72B 109.0 . .
H72A C72 H72B 107.8 . .
C74 Cl78 C74 60.3(5) . 2_766
C42 C41 B 121.00(19) . .
C46 C41 C42 115.3(2) . .
C46 C41 B 123.69(19) . .
C41 C42 H42 118.7 . .
C43 C42 C41 122.7(2) . .
C43 C42 H42 118.7 . .
C42 C43 H43 120.0 . .
C44 C43 C42 120.0(2) . .
C44 C43 H43 120.0 . .
C43 C44 H44 120.5 . .
C45 C44 C43 119.0(2) . .
C45 C44 H44 120.5 . .
C44 C45 H45 119.8 . .
C44 C45 C46 120.3(2) . .
C46 C45 H45 119.8 . .
C41 C46 C45 122.7(2) . .
C41 C46 H46 118.7 . .
C45 C46 H46 118.7 . .
C49 C48 H48 118.5 . .
C49 C48 C47 122.9(2) . .
C47 C48 H48 118.5 . .
C48 C49 H49 119.8 . .
C50 C49 C48 120.5(2) . .
C50 C49 H49 119.8 . .
C49 C50 H50 120.6 . .
C49 C50 C51 118.7(2) . .
C51 C50 H50 120.6 . .
C50 C51 H51 120.1 . .
C50 C51 C52 119.8(2) . .
C52 C51 H51 120.1 . .
C51 C52 H52 118.3 . .
C51 C52 C47 123.4(2) . .
C47 C52 H52 118.3 . .
C54 C53 B 122.51(19) . .
C58 C53 C54 115.1(2) . .
C58 C53 B 122.23(19) . .
C53 C54 H54 118.6 . .
C55 C54 C53 122.9(2) . .
C55 C54 H54 118.6 . .
C54 C55 H55 119.9 . .
C56 C55 C54 120.1(2) . .
C56 C55 H55 119.9 . .
C55 C56 H56 120.6 . .
C57 C56 C55 118.8(2) . .
C57 C56 H56 120.6 . .
C56 C57 H57 119.8 . .
C56 C57 C58 120.4(2) . .
C58 C57 H57 119.8 . .
C53 C58 H58 118.6 . .
C57 C58 C53 122.8(2) . .
C57 C58 H58 118.6 . .
C60 C59 B 120.54(18) . .
C64 C59 C60 114.70(19) . .
C64 C59 B 124.67(19) . .
C48 C47 B 122.08(19) . .
C52 C47 C48 114.7(2) . .
C52 C47 B 123.2(2) . .
C59 C60 H60 118.4 . .
C61 C60 C59 123.3(2) . .
C61 C60 H60 118.4 . .
C63 C62 H62 120.5 . .
C63 C62 C61 119.0(2) . .
C61 C62 H62 120.5 . .
C62 C63 H63 119.8 . .
C62 C63 C64 120.4(2) . .
C64 C63 H63 119.8 . .
C59 C64 H64 118.6 . .
C63 C64 C59 122.8(2) . .
C63 C64 H64 118.6 . .
Cl78 C74 Cl78 119.7(5) . 2_766
Cl78 C74 C74 61.1(5) . 2_766
Cl78 C74 H74A 107.6 2_766 .
Cl78 C74 H74A 107.2 . .
Cl78 C74 H74B 107.6 2_766 .
Cl78 C74 H74B 107.1 . .
C74 C74 Cl78 58.6(5) 2_766 2_766
C74 C74 H74A 126.6 2_766 .
C74 C74 H74B 126.5 2_766 .
H74A C74 H74B 107.0 . .
C41 B C53 109.42(17) . .
C41 B C59 110.93(17) . .
C41 B C47 110.56(17) . .
C53 B C59 109.43(17) . .
C47 B C53 107.66(17) . .
C47 B C59 108.77(17) . .
C60 C61 C62 119.9(2) . .
C60 C61 H61 120.1 . .
C62 C61 H61 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir N1 2.0341(19) .
Ir N3 2.113(2) .
Ir N5 2.1251(18) .
Ir C27 2.194(2) .
Ir C28 2.157(2) .
Ir C29 2.172(2) .
Ir C30 2.161(2) .
Ir C31 2.185(2) .
N1 C1 1.364(3) .
N1 C4 1.370(3) .
N2 C1 1.298(3) .
N2 C9 1.395(3) .
N3 C9 1.371(3) .
N3 C13 1.348(3) .
N4 C4 1.297(3) .
N4 C14 1.396(3) .
N5 C14 1.368(3) .
N5 C18 1.351(3) .
C1 C2 1.478(3) .
C2 C3 1.402(3) .
C2 C5 1.390(3) .
C3 C4 1.477(3) .
C3 C8 1.387(3) .
C5 H5 0.9500 .
C5 C6 1.399(3) .
C6 H6 0.9500 .
C6 C7 1.400(4) .
C7 H7 0.9500 .
C7 C8 1.399(3) .
C8 H8 0.9500 .
C9 C10 1.402(3) .
C10 H10 0.9500 .
C10 C11 1.382(3) .
C11 C12 1.397(3) .
C11 C19 1.527(3) .
C12 H12 0.9500 .
C12 C13 1.381(3) .
C13 H13 0.9500 .
C14 C15 1.396(3) .
C15 H15 0.9500 .
C15 C16 1.396(3) .
C16 C17 1.399(3) .
C16 C23 1.523(3) .
C17 H17 0.9500 .
C17 C18 1.387(3) .
C18 H18 0.9500 .
C19 C20 1.538(4) .
C19 C21 1.537(4) .
C19 C22 1.526(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.534(3) .
C23 C25 1.538(3) .
C23 C26 1.536(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.454(3) .
C27 C31 1.422(3) .
C27 C32 1.492(3) .
C28 C29 1.438(3) .
C28 C33 1.497(3) .
C29 C30 1.432(3) .
C29 C34 1.499(3) .
C30 C31 1.458(3) .
C30 C35 1.493(3) .
C31 C36 1.487(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
Cl71 C71 1.763(3) .
Cl72 C71 1.759(3) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
Cl75 C73 1.764(3) .
Cl76 C73 1.766(5) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C73 H73C 0.9900 .
C73 H73D 0.9900 .
C73 Cl77 1.749(5) .
Cl73 C72 1.742(4) .
Cl74 C72 1.750(4) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
Cl78 C74 1.721(8) 2_766
Cl78 C74 1.678(8) .
C41 C42 1.410(3) .
C41 C46 1.399(3) .
C41 B 1.643(3) .
C42 H42 0.9500 .
C42 C43 1.394(3) .
C43 H43 0.9500 .
C43 C44 1.393(4) .
C44 H44 0.9500 .
C44 C45 1.379(4) .
C45 H45 0.9500 .
C45 C46 1.401(3) .
C46 H46 0.9500 .
C48 H48 0.9500 .
C48 C49 1.390(3) .
C48 C47 1.406(3) .
C49 H49 0.9500 .
C49 C50 1.389(4) .
C50 H50 0.9500 .
C50 C51 1.389(4) .
C51 H51 0.9500 .
C51 C52 1.397(3) .
C52 H52 0.9500 .
C52 C47 1.402(3) .
C53 C54 1.408(3) .
C53 C58 1.400(3) .
C53 B 1.650(3) .
C54 H54 0.9500 .
C54 C55 1.392(3) .
C55 H55 0.9500 .
C55 C56 1.390(3) .
C56 H56 0.9500 .
C56 C57 1.382(4) .
C57 H57 0.9500 .
C57 C58 1.398(3) .
C58 H58 0.9500 .
C59 C60 1.414(3) .
C59 C64 1.410(3) .
C59 B 1.653(3) .
C47 B 1.648(3) .
C60 H60 0.9500 .
C60 C61 1.393(3) .
C62 H62 0.9500 .
C62 C63 1.388(3) .
C62 C61 1.395(3) .
C63 H63 0.9500 .
C63 C64 1.399(3) .
C64 H64 0.9500 .
C74 Cl78 1.721(8) 2_766
C74 C74 1.708(16) 2_766
C74 H74A 0.9901 .
C74 H74B 0.9900 .
C61 H61 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ir N1 C1 N2 -38.3(3) . .
Ir N1 C1 C2 146.33(14) . .
Ir N1 C4 N4 38.6(3) . .
Ir N1 C4 C3 -146.11(14) . .
Ir N3 C9 N2 13.1(3) . .
Ir N3 C9 C10 -169.32(15) . .
Ir N3 C13 C12 170.74(18) . .
Ir N5 C14 N4 -17.9(3) . .
Ir N5 C14 C15 164.26(16) . .
Ir N5 C18 C17 -166.97(17) . .
Ir C27 C28 C29 -62.76(15) . .
Ir C27 C28 C33 123.2(2) . .
Ir C27 C31 C30 60.21(15) . .
Ir C27 C31 C36 -122.0(2) . .
Ir C28 C29 C30 -59.93(15) . .
Ir C28 C29 C34 117.9(2) . .
Ir C29 C30 C31 -62.31(15) . .
Ir C29 C30 C35 122.0(2) . .
Ir C30 C31 C27 -61.39(15) . .
Ir C30 C31 C36 120.8(2) . .
N1 C1 C2 C3 3.4(2) . .
N1 C1 C2 C5 -178.9(2) . .
N2 C1 C2 C3 -171.8(2) . .
N2 C1 C2 C5 5.9(4) . .
N2 C9 C10 C11 175.7(2) . .
N3 C9 C10 C11 -2.1(3) . .
N4 C14 C15 C16 -174.4(2) . .
N5 C14 C15 C16 3.7(3) . .
C1 N1 C4 N4 -167.4(2) . .
C1 N1 C4 C3 7.9(2) . .
C1 N2 C9 N3 22.6(3) . .
C1 N2 C9 C10 -155.0(2) . .
C1 C2 C3 C4 1.2(2) . .
C1 C2 C3 C8 178.7(2) . .
C1 C2 C5 C6 -178.6(2) . .
C2 C3 C4 N1 -5.4(2) . .
C2 C3 C4 N4 169.7(2) . .
C2 C3 C8 C7 0.5(3) . .
C2 C5 C6 C7 0.6(3) . .
C3 C2 C5 C6 -1.2(3) . .
C4 N1 C1 N2 168.2(2) . .
C4 N1 C1 C2 -7.1(2) . .
C4 N4 C14 N5 -22.9(3) . .
C4 N4 C14 C15 155.0(2) . .
C4 C3 C8 C7 177.2(2) . .
C5 C2 C3 C4 -176.78(19) . .
C5 C2 C3 C8 0.7(3) . .
C5 C6 C7 C8 0.5(4) . .
C6 C7 C8 C3 -1.1(4) . .
C8 C3 C4 N1 177.5(2) . .
C8 C3 C4 N4 -7.4(4) . .
C9 N2 C1 N1 -10.3(3) . .
C9 N2 C1 C2 164.1(2) . .
C9 N3 C13 C12 0.4(3) . .
C9 C10 C11 C12 2.4(3) . .
C9 C10 C11 C19 -175.3(2) . .
C10 C11 C12 C13 -1.2(3) . .
C10 C11 C19 C20 67.6(3) . .
C10 C11 C19 C21 -52.3(3) . .
C10 C11 C19 C22 -173.9(2) . .
C11 C12 C13 N3 -0.1(4) . .
C12 C11 C19 C20 -109.9(3) . .
C12 C11 C19 C21 130.2(3) . .
C12 C11 C19 C22 8.6(3) . .
C13 N3 C9 N2 -176.9(2) . .
C13 N3 C9 C10 0.7(3) . .
C14 N4 C4 N1 13.1(3) . .
C14 N4 C4 C3 -161.2(2) . .
C14 N5 C18 C17 1.4(3) . .
C14 C15 C16 C17 -0.3(3) . .
C14 C15 C16 C23 -178.6(2) . .
C15 C16 C17 C18 -2.4(3) . .
C15 C16 C23 C24 -169.4(2) . .
C15 C16 C23 C25 71.3(3) . .
C15 C16 C23 C26 -47.9(3) . .
C16 C17 C18 N5 1.9(3) . .
C17 C16 C23 C24 12.5(3) . .
C17 C16 C23 C25 -106.9(2) . .
C17 C16 C23 C26 134.0(2) . .
C18 N5 C14 N4 173.7(2) . .
C18 N5 C14 C15 -4.1(3) . .
C19 C11 C12 C13 176.4(2) . .
C23 C16 C17 C18 175.9(2) . .
C27 C28 C29 Ir 63.20(15) . .
C27 C28 C29 C30 3.3(2) . .
C27 C28 C29 C34 -178.9(2) . .
C28 C27 C31 Ir -59.00(15) . .
C28 C27 C31 C30 1.2(2) . .
C28 C27 C31 C36 179.0(2) . .
C28 C29 C30 Ir 59.76(15) . .
C28 C29 C30 C31 -2.5(2) . .
C28 C29 C30 C35 -178.3(2) . .
C29 C30 C31 Ir 62.20(15) . .
C29 C30 C31 C27 0.8(2) . .
C29 C30 C31 C36 -177.0(2) . .
C31 C27 C28 Ir 60.00(15) . .
C31 C27 C28 C29 -2.8(2) . .
C31 C27 C28 C33 -176.8(2) . .
C32 C27 C28 Ir -123.1(2) . .
C32 C27 C28 C29 174.2(2) . .
C32 C27 C28 C33 0.1(4) . .
C32 C27 C31 Ir 124.1(2) . .
C32 C27 C31 C30 -175.7(2) . .
C32 C27 C31 C36 2.1(4) . .
C33 C28 C29 Ir -122.7(2) . .
C33 C28 C29 C30 177.3(2) . .
C33 C28 C29 C34 -4.8(4) . .
C34 C29 C30 Ir -118.0(2) . .
C34 C29 C30 C31 179.6(2) . .
C34 C29 C30 C35 3.9(4) . .
C35 C30 C31 Ir -122.0(2) . .
C35 C30 C31 C27 176.6(2) . .
C35 C30 C31 C36 -1.3(4) . .
C41 C42 C43 C44 -1.8(4) . .
C42 C41 C46 C45 0.0(3) . .
C42 C41 B C53 -53.0(3) . .
C42 C41 B C59 67.8(3) . .
C42 C41 B C47 -171.4(2) . .
C42 C43 C44 C45 0.9(4) . .
C43 C44 C45 C46 0.4(4) . .
C44 C45 C46 C41 -0.8(4) . .
C46 C41 C42 C43 1.3(3) . .
C46 C41 B C53 125.0(2) . .
C46 C41 B C59 -114.1(2) . .
C46 C41 B C47 6.6(3) . .
C48 C49 C50 C51 0.1(4) . .
C48 C47 B C41 -73.0(3) . .
C48 C47 B C53 167.48(19) . .
C48 C47 B C59 49.0(3) . .
C49 C48 C47 C52 0.6(3) . .
C49 C48 C47 B 179.2(2) . .
C49 C50 C51 C52 0.4(4) . .
C50 C51 C52 C47 -0.4(4) . .
C51 C52 C47 C48 -0.1(3) . .
C51 C52 C47 B -178.7(2) . .
C52 C47 B C41 105.5(2) . .
C52 C47 B C53 -14.0(3) . .
C52 C47 B C59 -132.5(2) . .
C53 C54 C55 C56 0.4(4) . .
C54 C53 C58 C57 -0.2(3) . .
C54 C53 B C41 -21.9(3) . .
C54 C53 B C59 -143.6(2) . .
C54 C53 B C47 98.3(2) . .
C54 C55 C56 C57 0.2(4) . .
C55 C56 C57 C58 -0.8(4) . .
C56 C57 C58 C53 0.9(4) . .
C58 C53 C54 C55 -0.4(3) . .
C58 C53 B C41 163.5(2) . .
C58 C53 B C59 41.8(3) . .
C58 C53 B C47 -76.3(2) . .
C59 C60 C61 C62 0.5(3) . .
C47 C48 C49 C50 -0.6(4) . .
C60 C59 C64 C63 1.9(3) . .
C60 C59 B C41 160.24(19) . .
C60 C59 B C53 -78.9(2) . .
C60 C59 B C47 38.4(3) . .
C62 C63 C64 C59 -0.7(4) . .
C63 C62 C61 C60 0.9(3) . .
C64 C59 C60 C61 -1.8(3) . .
C64 C59 B C41 -23.4(3) . .
C64 C59 B C53 97.4(2) . .
C64 C59 B C47 -145.2(2) . .
C74 Cl78 C74 Cl78 0.001(2) 2_766 2_766
B C41 C42 C43 179.6(2) . .
B C41 C46 C45 -178.2(2) . .
B C53 C54 C55 -175.4(2) . .
B C53 C58 C57 174.7(2) . .
B C59 C60 C61 174.9(2) . .
B C59 C64 C63 -174.6(2) . .
C61 C62 C63 C64 -0.7(3) . .
