#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:09:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178837 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/91/4109189.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_4109189
loop_
_publ_author_name
'Frédéric de Montigny'
'Ramón Macias'
'Bruce C. Noll'
'Thomas P. Fehlner'
'Karine Costuas'
'Jean-Yves Saillard'
'Jean-François Halet'
_publ_section_title
;
 Metallaborane Reactivity. A Stoichiometric Mechanism for the Insertion of
 Two Alkynes into an Iridaborane Framework via a Disposable Molybdenum
 Chaperone
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3392
_journal_page_last               3401
_journal_paper_doi               10.1021/ja068999z
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        synthesized
_chemical_formula_moiety         '2(C38 H38 B3 Ir), C6 H14, 0.5(C14 H14)'
_chemical_formula_sum            'C89 H97 B6 Ir2'
_chemical_formula_weight         1615.93
_space_group_IT_number           2
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.8800(19)
_cell_angle_beta                 80.900(2)
_cell_angle_gamma                82.220(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4500(4)
_cell_length_b                   16.0200(5)
_cell_length_c                   20.6100(7)
_cell_measurement_reflns_used    7238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5669
_cell_measurement_theta_min      2.3537
_cell_volume                     3689.6(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'enCIFer (CCDC, 2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART Apex CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65043
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.29
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    3.649
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.3744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         18074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                13037
_reflns_number_total             18074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068999zsi20061215_010253.cif
_cod_data_source_block           bcn215sx
_cod_database_code               4109189
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir -0.117947(16) 0.686476(11) 0.879606(9) 0.01394(5) Uani 1 1 d .
B1 B 0.0060(5) 0.7594(3) 0.8053(3) 0.0165(11) Uani 1 1 d .
H1 H -0.030(4) 0.788(3) 0.757(2) 0.020 Uiso 1 1 d .
B2 B 0.0474(5) 0.6420(3) 0.8282(3) 0.0150(11) Uani 1 1 d .
H2 H 0.050(4) 0.598(3) 0.805(2) 0.018 Uiso 1 1 d .
B3 B 0.0603(5) 0.6663(3) 0.9174(3) 0.0166(12) Uani 1 1 d .
H3 H 0.073(4) 0.616(3) 0.952(2) 0.020 Uiso 1 1 d .
C1 C -0.2008(5) 0.5702(3) 0.9052(3) 0.0218(11) Uani 1 1 d .
C2 C -0.2544(4) 0.6304(3) 0.9530(3) 0.0228(11) Uani 1 1 d .
C3 C -0.3165(4) 0.7006(3) 0.9192(3) 0.0217(11) Uani 1 1 d .
C4 C -0.2972(4) 0.6863(3) 0.8505(3) 0.0236(12) Uani 1 1 d .
C5 C -0.2271(4) 0.6051(3) 0.8414(3) 0.0226(11) Uani 1 1 d .
C6 C -0.1351(5) 0.4847(3) 0.9191(3) 0.0342(15) Uani 1 1 d .
H6A H -0.1923 0.4450 0.9364 0.051 Uiso 1 1 calc R
H6B H -0.0824 0.4882 0.9517 0.051 Uiso 1 1 calc R
H6C H -0.0874 0.4649 0.8783 0.051 Uiso 1 1 calc R
C7 C -0.2514(5) 0.6178(4) 1.0259(3) 0.0343(14) Uani 1 1 d .
H7A H -0.2562 0.6728 1.0441 0.051 Uiso 1 1 calc R
H7B H -0.1769 0.5834 1.0340 0.051 Uiso 1 1 calc R
H7C H -0.3192 0.5889 1.0471 0.051 Uiso 1 1 calc R
C8 C -0.3924(5) 0.7749(3) 0.9494(3) 0.0349(14) Uani 1 1 d .
H8A H -0.4764 0.7658 0.9549 0.052 Uiso 1 1 calc R
H8B H -0.3802 0.8260 0.9207 0.052 Uiso 1 1 calc R
H8C H -0.3701 0.7814 0.9925 0.052 Uiso 1 1 calc R
C9 C -0.3543(5) 0.7394(4) 0.7970(3) 0.0346(15) Uani 1 1 d .
H9A H -0.4204 0.7125 0.7868 0.052 Uiso 1 1 calc R
H9B H -0.2950 0.7446 0.7575 0.052 Uiso 1 1 calc R
H9C H -0.3844 0.7957 0.8121 0.052 Uiso 1 1 calc R
C10 C -0.1982(5) 0.5613(4) 0.7793(3) 0.0338(14) Uani 1 1 d .
H10A H -0.1252 0.5219 0.7804 0.051 Uiso 1 1 calc R
H10B H -0.1864 0.6031 0.7418 0.051 Uiso 1 1 calc R
H10C H -0.2641 0.5302 0.7746 0.051 Uiso 1 1 calc R
C11 C 0.1447(4) 0.7158(3) 0.8007(2) 0.0154(10) Uani 1 1 d .
C12 C 0.2260(4) 0.7229(3) 0.7381(2) 0.0162(10) Uani 1 1 d .
C13 C 0.1857(5) 0.7163(3) 0.6786(3) 0.0245(12) Uani 1 1 d .
H13 H 0.1055 0.7067 0.6789 0.029 Uiso 1 1 calc R
C14 C 0.2602(5) 0.7235(3) 0.6187(3) 0.0281(13) Uani 1 1 d .
H14 H 0.2311 0.7185 0.5787 0.034 Uiso 1 1 calc R
C15 C 0.3779(5) 0.7381(3) 0.6176(3) 0.0317(13) Uani 1 1 d .
H15 H 0.4295 0.7430 0.5769 0.038 Uiso 1 1 calc R
C16 C 0.4189(5) 0.7454(3) 0.6762(3) 0.0294(13) Uani 1 1 d .
H16 H 0.4989 0.7555 0.6755 0.035 Uiso 1 1 calc R
C17 C 0.3447(4) 0.7381(3) 0.7358(2) 0.0205(11) Uani 1 1 d .
H17 H 0.3743 0.7434 0.7756 0.025 Uiso 1 1 calc R
C18 C 0.1706(4) 0.6700(3) 0.8587(2) 0.0159(10) Uani 1 1 d .
C19 C 0.2870(4) 0.6183(3) 0.8677(2) 0.0174(10) Uani 1 1 d .
C20 C 0.3405(5) 0.5551(3) 0.8251(3) 0.0219(11) Uani 1 1 d .
H20 H 0.3040 0.5461 0.7885 0.026 Uiso 1 1 calc R
C21 C 0.4467(5) 0.5058(3) 0.8363(3) 0.0243(12) Uani 1 1 d .
H21 H 0.4818 0.4629 0.8077 0.029 Uiso 1 1 calc R
C22 C 0.5006(5) 0.5201(3) 0.8897(3) 0.0246(12) Uani 1 1 d .
H22 H 0.5729 0.4869 0.8976 0.029 Uiso 1 1 calc R
C23 C 0.4496(5) 0.5818(3) 0.9309(3) 0.0260(12) Uani 1 1 d .
H23 H 0.4879 0.5916 0.9667 0.031 Uiso 1 1 calc R
C24 C 0.3420(4) 0.6309(3) 0.9211(3) 0.0218(11) Uani 1 1 d .
H24 H 0.3068 0.6725 0.9508 0.026 Uiso 1 1 calc R
C25 C -0.0132(4) 0.7558(3) 0.9300(2) 0.0160(10) Uani 1 1 d .
C26 C -0.0546(5) 0.7811(3) 0.9989(2) 0.0194(11) Uani 1 1 d .
C27 C 0.0125(5) 0.7470(3) 1.0492(3) 0.0251(12) Uani 1 1 d .
H27 H 0.0837 0.7099 1.0384 0.030 Uiso 1 1 calc R
C28 C -0.0245(5) 0.7670(3) 1.1144(2) 0.0295(13) Uani 1 1 d .
H28 H 0.0214 0.7432 1.1477 0.035 Uiso 1 1 calc R
C29 C -0.1270(5) 0.8211(3) 1.1309(3) 0.0319(13) Uani 1 1 d .
H29 H -0.1519 0.8347 1.1753 0.038 Uiso 1 1 calc R
C30 C -0.1938(5) 0.8557(3) 1.0823(3) 0.0300(13) Uani 1 1 d .
H30 H -0.2644 0.8932 1.0935 0.036 Uiso 1 1 calc R
C31 C -0.1587(5) 0.8361(3) 1.0178(3) 0.0241(12) Uani 1 1 d .
H31 H -0.2059 0.8603 0.9853 0.029 Uiso 1 1 calc R
C32 C -0.0404(4) 0.8042(3) 0.8722(2) 0.0156(10) Uani 1 1 d .
C33 C -0.0968(4) 0.8937(3) 0.8671(2) 0.0188(10) Uani 1 1 d .
C34 C -0.1868(5) 0.9199(3) 0.8292(3) 0.0250(12) Uani 1 1 d .
H34 H -0.2174 0.8791 0.8079 0.030 Uiso 1 1 calc R
C35 C -0.2335(5) 1.0048(4) 0.8217(3) 0.0371(15) Uani 1 1 d .
H35 H -0.2942 1.0217 0.7950 0.045 Uiso 1 1 calc R
C36 C -0.1906(5) 1.0637(3) 0.8533(3) 0.0368(15) Uani 1 1 d .
H36 H -0.2226 1.1215 0.8485 0.044 Uiso 1 1 calc R
C37 C -0.1013(6) 1.0401(3) 0.8922(3) 0.0372(15) Uani 1 1 d .
H37 H -0.0725 1.0812 0.9139 0.045 Uiso 1 1 calc R
C38 C -0.0545(5) 0.9555(3) 0.8987(3) 0.0239(11) Uani 1 1 d .
H38 H 0.0070 0.9391 0.9250 0.029 Uiso 1 1 calc R
Ir2 Ir 0.074482(17) 0.317861(11) 0.616428(9) 0.01597(6) Uani 1 1 d .
B4 B -0.0535(5) 0.2512(4) 0.6940(3) 0.0205(13) Uani 1 1 d .
H4 H -0.032(4) 0.232(3) 0.747(2) 0.025 Uiso 1 1 d .
B5 B -0.0948(5) 0.3670(4) 0.6620(3) 0.0200(12) Uani 1 1 d .
H5 H -0.0599 0.3985 0.6894 0.024 Uiso 1 1 d .
B6 B -0.1024(5) 0.3298(3) 0.5745(3) 0.0184(12) Uani 1 1 d .
H6 H -0.116(4) 0.374(3) 0.531(2) 0.022 Uiso 1 1 d .
C39 C 0.1629(5) 0.4314(3) 0.6153(3) 0.0243(12) Uani 1 1 d .
C40 C 0.2076(5) 0.3929(3) 0.5541(3) 0.0246(12) Uani 1 1 d .
C41 C 0.2688(4) 0.3102(3) 0.5697(3) 0.0237(12) Uani 1 1 d .
C42 C 0.2590(4) 0.2978(3) 0.6404(3) 0.0225(11) Uani 1 1 d .
C43 C 0.1956(4) 0.3728(3) 0.6683(3) 0.0236(12) Uani 1 1 d .
C44 C 0.1031(5) 0.5198(3) 0.6213(3) 0.0315(13) Uani 1 1 d .
H44A H 0.0521 0.5238 0.6641 0.047 Uiso 1 1 calc R
H44B H 0.0544 0.5351 0.5860 0.047 Uiso 1 1 calc R
H44C H 0.1636 0.5584 0.6177 0.047 Uiso 1 1 calc R
C45 C 0.2050(5) 0.4354(3) 0.4866(3) 0.0314(13) Uani 1 1 d .
H45A H 0.2633 0.4761 0.4781 0.047 Uiso 1 1 calc R
H45B H 0.1252 0.4650 0.4836 0.047 Uiso 1 1 calc R
H45C H 0.2249 0.3930 0.4539 0.047 Uiso 1 1 calc R
C46 C 0.3391(5) 0.2523(3) 0.5202(3) 0.0318(13) Uani 1 1 d .
H46A H 0.4165 0.2722 0.5042 0.048 Uiso 1 1 calc R
H46B H 0.2952 0.2520 0.4831 0.048 Uiso 1 1 calc R
H46C H 0.3515 0.1950 0.5410 0.048 Uiso 1 1 calc R
C47 C 0.3164(5) 0.2226(4) 0.6782(3) 0.0359(15) Uani 1 1 d .
H47A H 0.3976 0.2318 0.6828 0.054 Uiso 1 1 calc R
H47B H 0.3194 0.1718 0.6545 0.054 Uiso 1 1 calc R
H47C H 0.2697 0.2153 0.7220 0.054 Uiso 1 1 calc R
C48 C 0.1769(6) 0.3887(4) 0.7393(3) 0.0362(15) Uani 1 1 d .
H48A H 0.1601 0.3367 0.7658 0.054 Uiso 1 1 calc R
H48B H 0.1095 0.4328 0.7485 0.054 Uiso 1 1 calc R
H48C H 0.2489 0.4073 0.7506 0.054 Uiso 1 1 calc R
C49 C -0.1909(4) 0.2924(3) 0.6927(2) 0.0159(10) Uani 1 1 d .
C50 C -0.2782(5) 0.2880(3) 0.7537(2) 0.0207(11) Uani 1 1 d .
C51 C -0.2568(5) 0.3143(3) 0.8127(3) 0.0226(11) Uani 1 1 d .
H51 H -0.1862 0.3390 0.8136 0.027 Uiso 1 1 calc R
C52 C -0.3369(5) 0.3051(3) 0.8705(3) 0.0317(13) Uani 1 1 d .
H52 H -0.3206 0.3241 0.9101 0.038 Uiso 1 1 calc R
C53 C -0.4385(6) 0.2691(4) 0.8708(3) 0.0394(16) Uani 1 1 d .
H53 H -0.4919 0.2618 0.9106 0.047 Uiso 1 1 calc R
C54 C -0.4628(5) 0.2430(4) 0.8116(3) 0.0404(16) Uani 1 1 d .
H54 H -0.5341 0.2191 0.8111 0.049 Uiso 1 1 calc R
C55 C -0.3833(5) 0.2521(4) 0.7540(3) 0.0303(13) Uani 1 1 d .
H55 H -0.4003 0.2338 0.7143 0.036 Uiso 1 1 calc R
C56 C -0.2150(4) 0.3319(3) 0.6326(2) 0.0173(10) Uani 1 1 d .
C57 C -0.3303(4) 0.3828(3) 0.6226(2) 0.0180(10) Uani 1 1 d .
C58 C -0.3834(5) 0.4449(3) 0.6636(3) 0.0263(12) Uani 1 1 d .
H58 H -0.3474 0.4536 0.7005 0.032 Uiso 1 1 calc R
C59 C -0.4886(5) 0.4954(3) 0.6525(3) 0.0277(12) Uani 1 1 d .
H59 H -0.5227 0.5386 0.6809 0.033 Uiso 1 1 calc R
C60 C -0.5430(5) 0.4815(3) 0.5991(3) 0.0291(13) Uani 1 1 d .
H60 H -0.6151 0.5149 0.5912 0.035 Uiso 1 1 calc R
C61 C -0.4918(5) 0.4192(3) 0.5578(3) 0.0262(12) Uani 1 1 d .
H61 H -0.5293 0.4094 0.5218 0.031 Uiso 1 1 calc R
C62 C -0.3847(4) 0.3704(3) 0.5688(2) 0.0212(11) Uani 1 1 d .
H62 H -0.3489 0.3286 0.5394 0.025 Uiso 1 1 calc R
C63 C -0.0241(4) 0.2388(3) 0.5705(2) 0.0154(10) Uani 1 1 d .
C64 C 0.0078(4) 0.2038(3) 0.5049(2) 0.0179(10) Uani 1 1 d .
C65 C -0.0228(5) 0.1257(3) 0.4940(2) 0.0229(11) Uani 1 1 d .
H65 H -0.0617 0.0931 0.5297 0.027 Uiso 1 1 calc R
C66 C 0.0022(5) 0.0944(3) 0.4320(3) 0.0270(13) Uani 1 1 d .
H66 H -0.0197 0.0410 0.4256 0.032 Uiso 1 1 calc R
C67 C 0.0592(5) 0.1410(3) 0.3794(3) 0.0308(13) Uani 1 1 d .
H67 H 0.0773 0.1192 0.3372 0.037 Uiso 1 1 calc R
C68 C 0.0898(5) 0.2195(3) 0.3886(2) 0.0263(12) Uani 1 1 d .
H68 H 0.1289 0.2516 0.3527 0.032 Uiso 1 1 calc R
C69 C 0.0629(4) 0.2507(3) 0.4507(2) 0.0207(11) Uani 1 1 d .
H69 H 0.0822 0.3050 0.4566 0.025 Uiso 1 1 calc R
C70 C -0.0007(4) 0.1985(3) 0.6323(2) 0.0162(10) Uani 1 1 d .
C71 C 0.0693(4) 0.1142(3) 0.6426(2) 0.0154(10) Uani 1 1 d .
C72 C 0.1685(4) 0.0845(3) 0.5990(2) 0.0207(11) Uani 1 1 d .
H72 H 0.1920 0.1176 0.5597 0.025 Uiso 1 1 calc R
C73 C 0.2344(5) 0.0059(3) 0.6123(3) 0.0257(12) Uani 1 1 d .
H73 H 0.3023 -0.0134 0.5821 0.031 Uiso 1 1 calc R
C74 C 0.2015(5) -0.0434(3) 0.6687(3) 0.0301(14) Uani 1 1 d .
H74 H 0.2467 -0.0962 0.6777 0.036 Uiso 1 1 calc R
C75 C 0.1020(5) -0.0154(3) 0.7122(3) 0.0282(13) Uani 1 1 d .
H75 H 0.0780 -0.0492 0.7510 0.034 Uiso 1 1 calc R
C76 C 0.0369(5) 0.0627(3) 0.6988(2) 0.0221(11) Uani 1 1 d .
H76 H -0.0314 0.0813 0.7289 0.026 Uiso 1 1 calc R
C77 C 0.5805(5) 0.0408(4) 0.0649(3) 0.0337(14) Uani 1 1 d .
C78 C 0.6675(5) 0.0879(4) 0.0319(3) 0.0366(14) Uani 1 1 d .
H78 H 0.6765 0.0963 -0.0147 0.044 Uiso 1 1 calc R
C79 C 0.7417(6) 0.1231(4) 0.0661(4) 0.0449(17) Uani 1 1 d .
H79 H 0.8004 0.1558 0.0429 0.054 Uiso 1 1 calc R
C80 C 0.7303(6) 0.1108(4) 0.1336(4) 0.0503(19) Uani 1 1 d .
H80 H 0.7821 0.1340 0.1570 0.060 Uiso 1 1 calc R
C81 C 0.6441(6) 0.0651(5) 0.1672(4) 0.0499(19) Uani 1 1 d .
H81 H 0.6351 0.0573 0.2139 0.060 Uiso 1 1 calc R
C82 C 0.5706(6) 0.0305(4) 0.1332(3) 0.0398(15) Uani 1 1 d .
H82 H 0.5114 -0.0012 0.1569 0.048 Uiso 1 1 calc R
C83 C 0.4985(6) 0.0008(4) 0.0316(3) 0.0386(15) Uani 1 1 d .
H83 H 0.4382 -0.0264 0.0591 0.046 Uiso 1 1 calc R
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'
Ir Ir -1.4442 7.9887 '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
B2 Ir1 C25 83.8(2) .
B2 Ir1 C32 83.2(2) .
C25 Ir1 C32 38.06(16) .
B2 Ir1 C1 102.1(2) .
C25 Ir1 C1 133.61(18) .
C32 Ir1 C1 170.21(19) .
B2 Ir1 C5 98.4(2) .
C25 Ir1 C5 171.99(18) .
C32 Ir1 C5 149.66(18) .
C1 Ir1 C5 38.43(18) .
B2 Ir1 C2 135.4(2) .
C25 Ir1 C2 109.19(18) .
C32 Ir1 C2 133.21(19) .
C1 Ir1 C2 38.30(19) .
C5 Ir1 C2 63.87(19) .
B2 Ir1 C4 127.8(2) .
C25 Ir1 C4 143.90(19) .
C32 Ir1 C4 119.64(18) .
C1 Ir1 C4 63.57(18) .
C5 Ir1 C4 38.09(19) .
C2 Ir1 C4 62.84(18) .
B2 Ir1 B3 52.8(2) .
C25 Ir1 B3 41.65(18) .
C32 Ir1 B3 69.11(18) .
C1 Ir1 B3 107.39(19) .
C5 Ir1 B3 135.01(19) .
C2 Ir1 B3 109.83(19) .
C4 Ir1 B3 170.92(19) .
B2 Ir1 B1 51.8(2) .
C25 Ir1 B1 69.72(18) .
C32 Ir1 B1 41.90(19) .
C1 Ir1 B1 147.2(2) .
C5 Ir1 B1 117.69(19) .
C2 Ir1 B1 172.77(19) .
C4 Ir1 B1 113.53(18) .
B3 Ir1 B1 74.36(19) .
B2 Ir1 C3 161.2(2) .
C25 Ir1 C3 114.50(18) .
C32 Ir1 C3 113.40(18) .
C1 Ir1 C3 62.89(19) .
C5 Ir1 C3 62.9(2) .
C2 Ir1 C3 37.17(17) .
C4 Ir1 C3 37.01(19) .
B3 Ir1 C3 139.62(19) .
B1 Ir1 C3 136.20(18) .
C32 B1 C11 112.7(4) .
C32 B1 B2 107.3(4) .
C11 B1 B2 57.8(3) .
C32 B1 Ir1 65.7(3) .
C11 B1 Ir1 111.7(3) .
B2 B1 Ir1 59.0(2) .
C32 B1 H1 119(2) .
C11 B1 H1 119(2) .
B2 B1 H1 126(2) .
Ir1 B1 H1 117(2) .
C11 B2 C18 47.3(2) .
C11 B2 B1 53.2(3) .
C18 B2 B1 87.6(3) .
C11 B2 B3 87.5(3) .
C18 B2 B3 51.2(3) .
B1 B2 B3 90.8(3) .
C11 B2 Ir1 116.9(3) .
C18 B2 Ir1 114.7(3) .
B1 B2 Ir1 69.2(3) .
B3 B2 Ir1 68.5(3) .
C11 B2 H2 118(3) .
C18 B2 H2 124(3) .
B1 B2 H2 130(3) .
B3 B2 H2 139(3) .
Ir1 B2 H2 117(3) .
C25 B3 C18 113.0(4) .
C25 B3 B2 107.1(3) .
C18 B3 B2 58.4(3) .
C25 B3 Ir1 65.8(2) .
C18 B3 Ir1 112.3(3) .
B2 B3 Ir1 58.7(2) .
C25 B3 H3 127(3) .
C18 B3 H3 113(3) .
B2 B3 H3 119(3) .
Ir1 B3 H3 117(3) .
C5 C1 C2 107.8(4) .
C5 C1 C6 125.4(5) .
C2 C1 C6 126.7(5) .
C5 C1 Ir1 70.9(3) .
C2 C1 Ir1 72.0(3) .
C6 C1 Ir1 125.0(4) .
C3 C2 C1 108.1(4) .
C3 C2 C7 126.5(5) .
C1 C2 C7 125.3(5) .
C3 C2 Ir1 73.7(3) .
C1 C2 Ir1 69.7(3) .
C7 C2 Ir1 125.3(3) .
C4 C3 C2 108.0(5) .
C4 C3 C8 125.1(5) .
C2 C3 C8 126.9(5) .
C4 C3 Ir1 69.6(3) .
C2 C3 Ir1 69.2(3) .
C8 C3 Ir1 128.5(4) .
C3 C4 C5 108.6(4) .
C3 C4 C9 126.7(5) .
C5 C4 C9 124.2(5) .
C3 C4 Ir1 73.4(3) .
C5 C4 Ir1 69.7(3) .
C9 C4 Ir1 129.5(4) .
C4 C5 C1 107.5(5) .
C4 C5 C10 126.4(5) .
C1 C5 C10 125.9(5) .
C4 C5 Ir1 72.2(3) .
C1 C5 Ir1 70.6(3) .
C10 C5 Ir1 127.4(4) .
C1 C6 H6A 109.5 .
C1 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C1 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C2 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C3 C8 H8A 109.5 .
C3 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C3 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C4 C9 H9A 109.5 .
C4 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C4 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C5 C10 H10A 109.5 .
C5 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C5 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C18 C11 C12 126.5(4) .
C18 C11 B1 113.5(4) .
C12 C11 B1 119.9(4) .
C18 C11 B2 67.4(3) .
C12 C11 B2 129.4(4) .
B1 C11 B2 69.1(3) .
C13 C12 C17 117.9(5) .
C13 C12 C11 120.2(4) .
C17 C12 C11 121.9(4) .
C14 C13 C12 121.5(5) .
C14 C13 H13 119.3 .
C12 C13 H13 119.3 .
C13 C14 C15 119.7(5) .
C13 C14 H14 120.2 .
C15 C14 H14 120.2 .
C16 C15 C14 119.5(5) .
C16 C15 H15 120.3 .
C14 C15 H15 120.3 .
C15 C16 C17 120.8(5) .
C15 C16 H16 119.6 .
C17 C16 H16 119.6 .
C16 C17 C12 120.6(5) .
C16 C17 H17 119.7 .
C12 C17 H17 119.7 .
C11 C18 C19 125.6(5) .
C11 C18 B3 115.6(4) .
C19 C18 B3 118.6(4) .
C11 C18 B2 65.3(3) .
C19 C18 B2 129.7(4) .
B3 C18 B2 70.4(3) .
C24 C19 C20 118.9(4) .
C24 C19 C18 119.0(5) .
C20 C19 C18 122.0(4) .
C21 C20 C19 120.7(5) .
C21 C20 H20 119.7 .
C19 C20 H20 119.7 .
C22 C21 C20 119.4(5) .
C22 C21 H21 120.3 .
C20 C21 H21 120.3 .
C23 C22 C21 120.2(5) .
C23 C22 H22 119.9 .
C21 C22 H22 119.9 .
C22 C23 C24 121.2(5) .
C22 C23 H23 119.4 .
C24 C23 H23 119.4 .
C19 C24 C23 119.6(5) .
C19 C24 H24 120.2 .
C23 C24 H24 120.2 .
C32 C25 C26 125.2(4) .
C32 C25 B3 114.4(4) .
C26 C25 B3 120.3(4) .
C32 C25 Ir1 71.1(3) .
C26 C25 Ir1 122.0(3) .
B3 C25 Ir1 72.5(3) .
C31 C26 C27 116.9(5) .
C31 C26 C25 124.1(4) .
C27 C26 C25 119.0(5) .
C28 C27 C26 120.9(5) .
C28 C27 H27 119.5 .
C26 C27 H27 119.5 .
C29 C28 C27 120.4(5) .
C29 C28 H28 119.8 .
C27 C28 H28 119.8 .
C28 C29 C30 119.6(5) .
C28 C29 H29 120.2 .
C30 C29 H29 120.2 .
C31 C30 C29 120.6(5) .
C31 C30 H30 119.7 .
C29 C30 H30 119.7 .
C30 C31 C26 121.6(5) .
C30 C31 H31 119.2 .
C26 C31 H31 119.2 .
C25 C32 C33 127.1(4) .
C25 C32 B1 115.1(4) .
C33 C32 B1 117.5(4) .
C25 C32 Ir1 70.8(3) .
C33 C32 Ir1 130.7(3) .
B1 C32 Ir1 72.4(3) .
C34 C33 C38 117.9(4) .
C34 C33 C32 122.2(4) .
C38 C33 C32 119.8(4) .
C33 C34 C35 121.5(5) .
C33 C34 H34 119.3 .
C35 C34 H34 119.3 .
C36 C35 C34 119.4(5) .
C36 C35 H35 120.3 .
C34 C35 H35 120.3 .
C35 C36 C37 121.0(5) .
C35 C36 H36 119.5 .
C37 C36 H36 119.5 .
C36 C37 C38 119.2(6) .
C36 C37 H37 120.4 .
C38 C37 H37 120.4 .
C37 C38 C33 121.1(5) .
C37 C38 H38 119.4 .
C33 C38 H38 119.4 .
B5 Ir2 C63 84.1(2) .
B5 Ir2 C70 83.5(2) .
C63 Ir2 C70 38.15(16) .
B5 Ir2 C43 103.2(2) .
C63 Ir2 C43 168.08(18) .
C70 Ir2 C43 132.36(18) .
B5 Ir2 C39 97.7(2) .
C63 Ir2 C39 151.17(18) .
C70 Ir2 C39 170.60(18) .
C43 Ir2 C39 38.27(19) .
B5 Ir2 C42 137.0(2) .
C63 Ir2 C42 131.45(18) .
C70 Ir2 C42 109.35(18) .
C43 Ir2 C42 37.95(19) .
C39 Ir2 C42 63.56(19) .
B5 Ir2 C40 125.6(2) .
C63 Ir2 C40 119.95(18) .
C70 Ir2 C40 146.16(19) .
C43 Ir2 C40 63.47(19) .
C39 Ir2 C40 37.96(19) .
C42 Ir2 C40 63.00(19) .
B5 Ir2 C41 160.6(2) .
C63 Ir2 C41 112.03(18) .
C70 Ir2 C41 115.74(18) .
C43 Ir2 C41 62.9(2) .
C39 Ir2 C41 62.98(19) .
C42 Ir2 C41 37.41(19) .
C40 Ir2 C41 37.36(17) .
B5 Ir2 B4 52.2(2) .
C63 Ir2 B4 69.31(19) .
C70 Ir2 B4 41.5(2) .
C43 Ir2 B4 107.5(2) .
C39 Ir2 B4 133.4(2) .
C42 Ir2 B4 111.72(19) .
C40 Ir2 B4 170.7(2) .
C41 Ir2 B4 142.28(19) .
B5 Ir2 B6 52.9(2) .
C63 Ir2 B6 41.94(18) .
C70 Ir2 B6 69.42(17) .
C43 Ir2 B6 149.51(19) .
C39 Ir2 B6 118.69(19) .
C42 Ir2 B6 170.1(2) .
C40 Ir2 B6 112.20(19) .
C41 Ir2 B6 133.6(2) .
B4 Ir2 B6 74.2(2) .
C70 B4 C49 112.8(4) .
C70 B4 B5 107.7(4) .
C49 B4 B5 57.9(3) .
C70 B4 Ir2 65.6(3) .
C49 B4 Ir2 111.4(3) .
B5 B4 Ir2 58.9(2) .
C70 B4 H4 124(3) .
C49 B4 H4 113(3) .
B5 B4 H4 123(3) .
Ir2 B4 H4 122(2) .
C49 B5 C56 46.7(2) .
C49 B5 B4 52.1(3) .
C56 B5 B4 87.0(3) .
C49 B5 B6 86.1(3) .
C56 B5 B6 50.9(3) .
B4 B5 B6 90.3(3) .
C49 B5 Ir2 115.4(3) .
C56 B5 Ir2 114.8(4) .
B4 B5 Ir2 68.9(3) .
B6 B5 Ir2 68.9(3) .
C49 B5 H5 123.4(5) .
C56 B5 H5 154.3(6) .
B4 B5 H5 103.2(4) .
B6 B5 H5 150.0(5) .
Ir2 B5 H5 90.9(4) .
C63 B6 C56 113.1(4) .
C63 B6 B5 105.9(4) .
C56 B6 B5 58.0(3) .
C63 B6 Ir2 64.6(2) .
C56 B6 Ir2 111.3(3) .
B5 B6 Ir2 58.2(2) .
C63 B6 H6 124(3) .
C56 B6 H6 115(3) .
B5 B6 H6 124(3) .
Ir2 B6 H6 120(3) .
C43 C39 C40 108.1(5) .
C43 C39 C44 126.4(5) .
C40 C39 C44 125.3(5) .
C43 C39 Ir2 70.8(3) .
C40 C39 Ir2 72.8(3) .
C44 C39 Ir2 126.4(4) .
C39 C40 C41 107.8(5) .
C39 C40 C45 125.7(5) .
C41 C40 C45 126.0(5) .
C39 C40 Ir2 69.3(3) .
C41 C40 Ir2 72.5(3) .
C45 C40 Ir2 129.7(4) .
C42 C41 C40 107.7(5) .
C42 C41 C46 126.8(5) .
C40 C41 C46 125.3(5) .
C42 C41 Ir2 69.3(3) .
C40 C41 Ir2 70.1(3) .
C46 C41 Ir2 130.2(3) .
C43 C42 C41 108.3(4) .
C43 C42 C47 125.6(5) .
C41 C42 C47 125.8(5) .
C43 C42 Ir2 70.0(3) .
C41 C42 Ir2 73.2(3) .
C47 C42 Ir2 127.2(4) .
C42 C43 C39 108.0(5) .
C42 C43 C48 125.2(5) .
C39 C43 C48 126.6(5) .
C42 C43 Ir2 72.0(3) .
C39 C43 Ir2 70.9(3) .
C48 C43 Ir2 126.6(4) .
C39 C44 H44A 109.5 .
C39 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C39 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C40 C45 H45A 109.5 .
C40 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C40 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C41 C46 H46A 109.5 .
C41 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C41 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C42 C47 H47A 109.5 .
C42 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C42 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C43 C48 H48A 109.5 .
C43 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C43 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C56 C49 C50 125.3(4) .
C56 C49 B4 115.3(4) .
C50 C49 B4 119.4(4) .
C56 C49 B5 67.4(3) .
C50 C49 B5 131.0(4) .
B4 C49 B5 70.0(3) .
C51 C50 C55 118.0(5) .
C51 C50 C49 122.0(5) .
C55 C50 C49 119.9(5) .
C50 C51 C52 121.1(5) .
C50 C51 H51 119.4 .
C52 C51 H51 119.4 .
C53 C52 C51 120.8(6) .
C53 C52 H52 119.6 .
C51 C52 H52 119.6 .
C52 C53 C54 119.1(6) .
C52 C53 H53 120.5 .
C54 C53 H53 120.5 .
C55 C54 C53 120.3(6) .
C55 C54 H54 119.8 .
C53 C54 H54 119.8 .
C54 C55 C50 120.7(5) .
C54 C55 H55 119.7 .
C50 C55 H55 119.7 .
C49 C56 C57 124.1(4) .
C49 C56 B6 115.1(4) .
C57 C56 B6 120.4(4) .
C49 C56 B5 65.9(3) .
C57 C56 B5 126.8(4) .
B6 C56 B5 71.1(3) .
C58 C57 C62 118.4(5) .
C58 C57 C56 121.8(4) .
C62 C57 C56 119.7(5) .
C57 C58 C59 121.9(5) .
C57 C58 H58 119.0 .
C59 C58 H58 119.0 .
C60 C59 C58 119.1(5) .
C60 C59 H59 120.4 .
C58 C59 H59 120.4 .
C61 C60 C59 119.8(5) .
C61 C60 H60 120.1 .
C59 C60 H60 120.1 .
C60 C61 C62 120.4(5) .
C60 C61 H61 119.8 .
C62 C61 H61 119.8 .
C57 C62 C61 120.3(5) .
C57 C62 H62 119.8 .
C61 C62 H62 119.8 .
C70 C63 C64 127.5(4) .
C70 C63 B6 114.9(4) .
C64 C63 B6 117.4(4) .
C70 C63 Ir2 71.2(3) .
C64 C63 Ir2 128.1(3) .
B6 C63 Ir2 73.4(3) .
C65 C64 C69 117.6(5) .
C65 C64 C63 121.1(4) .
C69 C64 C63 121.1(4) .
C66 C65 C64 121.2(5) .
C66 C65 H65 119.4 .
C64 C65 H65 119.4 .
C67 C66 C65 120.1(5) .
C67 C66 H66 119.9 .
C65 C66 H66 119.9 .
C68 C67 C66 119.9(5) .
C68 C67 H67 120.0 .
C66 C67 H67 120.0 .
C67 C68 C69 119.4(5) .
C67 C68 H68 120.3 .
C69 C68 H68 120.3 .
C68 C69 C64 121.6(5) .
C68 C69 H69 119.2 .
C64 C69 H69 119.2 .
C63 C70 C71 125.9(4) .
C63 C70 B4 115.0(4) .
C71 C70 B4 119.0(4) .
C63 C70 Ir2 70.6(3) .
C71 C70 Ir2 124.7(3) .
B4 C70 Ir2 72.9(3) .
C72 C71 C76 117.6(4) .
C72 C71 C70 122.9(4) .
C76 C71 C70 119.5(5) .
C71 C72 C73 120.8(5) .
C71 C72 H72 119.6 .
C73 C72 H72 119.6 .
C74 C73 C72 120.6(5) .
C74 C73 H73 119.7 .
C72 C73 H73 119.7 .
C73 C74 C75 119.4(5) .
C73 C74 H74 120.3 .
C75 C74 H74 120.3 .
C74 C75 C76 119.8(5) .
C74 C75 H75 120.1 .
C76 C75 H75 120.1 .
C71 C76 C75 121.9(5) .
C71 C76 H76 119.1 .
C75 C76 H76 119.1 .
C78 C77 C82 117.4(5) .
C78 C77 C83 123.9(6) .
C82 C77 C83 118.7(6) .
C79 C78 C77 121.0(6) .
C79 C78 H78 119.5 .
C77 C78 H78 119.5 .
C80 C79 C78 120.0(6) .
C80 C79 H79 120.0 .
C78 C79 H79 120.0 .
C81 C80 C79 119.9(6) .
C81 C80 H80 120.1 .
C79 C80 H80 120.1 .
C80 C81 C82 119.9(7) .
C80 C81 H81 120.1 .
C82 C81 H81 120.1 .
C81 C82 C77 121.8(6) .
C81 C82 H82 119.1 .
C77 C82 H82 119.1 .
C83 C83 C77 126.4(8) 2_655
C83 C83 H83 116.8 2_655
C77 C83 H83 116.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 B2 2.085(6) .
Ir1 C25 2.171(5) .
Ir1 C32 2.175(5) .
Ir1 C1 2.190(5) .
Ir1 C5 2.194(5) .
Ir1 C2 2.220(5) .
Ir1 C4 2.228(5) .
Ir1 B3 2.270(5) .
Ir1 B1 2.273(6) .
Ir1 C3 2.279(5) .
B1 C32 1.593(7) .
B1 C11 1.638(7) .
B1 B2 1.912(7) .
B1 H1 1.16(5) .
B2 C11 1.731(7) .
B2 C18 1.758(7) .
B2 B3 1.945(8) .
B2 H2 0.89(5) .
B3 C25 1.582(7) .
B3 C18 1.608(8) .
B3 H3 1.04(5) .
C1 C5 1.443(7) .
C1 C2 1.447(7) .
C1 C6 1.498(7) .
C2 C3 1.435(7) .
C2 C7 1.503(7) .
C3 C4 1.431(7) .
C3 C8 1.497(7) .
C4 C5 1.443(7) .
C4 C9 1.509(7) .
C5 C10 1.485(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C18 1.399(6) .
C11 C12 1.472(7) .
C12 C13 1.395(7) .
C12 C17 1.405(7) .
C13 C14 1.389(7) .
C13 H13 0.9500 .
C14 C15 1.395(8) .
C14 H14 0.9500 .
C15 C16 1.382(8) .
C15 H15 0.9500 .
C16 C17 1.385(7) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.500(6) .
C19 C24 1.394(6) .
C19 C20 1.411(7) .
C20 C21 1.397(7) .
C20 H20 0.9500 .
C21 C22 1.395(7) .
C21 H21 0.9500 .
C22 C23 1.369(8) .
C22 H22 0.9500 .
C23 C24 1.401(7) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C32 1.417(6) .
C25 C26 1.497(7) .
C26 C31 1.407(7) .
C26 C27 1.413(6) .
C27 C28 1.398(7) .
C27 H27 0.9500 .
C28 C29 1.377(8) .
C28 H28 0.9500 .
C29 C30 1.387(7) .
C29 H29 0.9500 .
C30 C31 1.376(7) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.492(6) .
C33 C34 1.389(7) .
C33 C38 1.409(7) .
C34 C35 1.398(7) .
C34 H34 0.9500 .
C35 C36 1.376(9) .
C35 H35 0.9500 .
C36 C37 1.390(8) .
C36 H36 0.9500 .
C37 C38 1.391(7) .
C37 H37 0.9500 .
C38 H38 0.9500 .
Ir2 B5 2.098(6) .
Ir2 C63 2.171(4) .
Ir2 C70 2.179(4) .
Ir2 C43 2.193(5) .
Ir2 C39 2.194(5) .
Ir2 C42 2.220(5) .
Ir2 C40 2.240(5) .
Ir2 C41 2.272(5) .
Ir2 B4 2.286(6) .
Ir2 B6 2.303(5) .
B4 C70 1.584(8) .
B4 C49 1.625(7) .
B4 B5 1.935(8) .
B4 H4 1.15(5) .
B5 C49 1.744(7) .
B5 C56 1.763(7) .
B5 B6 1.967(8) .
B5 H5 0.955(6) .
B6 C63 1.606(7) .
B6 C56 1.614(8) .
B6 H6 1.11(5) .
C39 C43 1.438(7) .
C39 C40 1.443(8) .
C39 C44 1.494(7) .
C40 C41 1.445(7) .
C40 C45 1.496(7) .
C41 C42 1.441(7) .
C41 C46 1.501(7) .
C42 C43 1.435(7) .
C42 C47 1.508(7) .
C43 C48 1.485(7) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C56 1.389(6) .
C49 C50 1.481(7) .
C50 C51 1.389(7) .
C50 C55 1.401(7) .
C51 C52 1.394(7) .
C51 H51 0.9500 .
C52 C53 1.365(9) .
C52 H52 0.9500 .
C53 C54 1.403(9) .
C53 H53 0.9500 .
C54 C55 1.387(8) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.488(7) .
C57 C58 1.378(7) .
C57 C62 1.396(6) .
C58 C59 1.395(7) .
C58 H58 0.9500 .
C59 C60 1.396(7) .
C59 H59 0.9500 .
C60 C61 1.377(8) .
C60 H60 0.9500 .
C61 C62 1.401(7) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 C70 1.421(6) .
C63 C64 1.484(7) .
C64 C65 1.390(7) .
C64 C69 1.402(7) .
C65 C66 1.388(7) .
C65 H65 0.9500 .
C66 C67 1.386(8) .
C66 H66 0.9500 .
C67 C68 1.386(7) .
C67 H67 0.9500 .
C68 C69 1.389(7) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 C71 1.491(6) .
C71 C72 1.390(7) .
C71 C76 1.391(6) .
C72 C73 1.406(7) .
C72 H72 0.9500 .
C73 C74 1.376(7) .
C73 H73 0.9500 .
C74 C75 1.384(8) .
C74 H74 0.9500 .
C75 C76 1.396(7) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C78 1.387(8) .
C77 C82 1.390(8) .
C77 C83 1.487(8) .
C78 C79 1.387(8) .
C78 H78 0.9500 .
C79 C80 1.376(10) .
C79 H79 0.9500 .
C80 C81 1.371(10) .
C80 H80 0.9500 .
C81 C82 1.374(9) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C83 1.298(12) 2_655
C83 H83 0.9500 .
