#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:29:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178653 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/64/4076449.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_4076449
loop_
_publ_author_name
'Meredith, Joseph M.'
'Robinson, Robert'
'Goldberg, Karen I.'
'Kaminsky, Werner'
'Heinekey, D. Michael'
_publ_section_title
;
 C--H Bond Activation by Cationic Iridium(III) NHC Complexes: A Combined
 Experimental and Computational Study
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1879
_journal_paper_doi               10.1021/om2012166
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C30 H46 Cl2 Ir2 N4, 2(C19 H3 B F15)'
_chemical_formula_sum            'C68 H52 B2 Cl2 F30 Ir2 N4'
_chemical_formula_weight         1972.06
_chemical_name_common            JMM02053
_chemical_name_systematic        JMM02053
_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                64.004(2)
_cell_angle_beta                 68.406(2)
_cell_angle_gamma                72.1790(17)
_cell_formula_units_Z            1
_cell_length_a                   12.1212(4)
_cell_length_b                   12.4125(7)
_cell_length_c                   13.5343(7)
_cell_measurement_reflns_used    419
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1676.10(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11439
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    4.177
_exptl_absorpt_correction_T_max  0.2668
_exptl_absorpt_correction_T_min  0.1919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.43
_refine_diff_density_max         1.735
_refine_diff_density_min         -2.201
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                6870
_reflns_number_total             7942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2012166_si_003.cif
_cod_data_source_block           IMe_Cl_bimetallic_6b
_cod_database_code               4076449
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 0.368918(14) 0.123085(13) 0.029821(13) 0.01563(6) Uani 1 1 d .
Cl1 Cl 0.40953(9) -0.08952(8) 0.04730(8) 0.01739(19) Uani 1 1 d .
F1 F 0.3493(3) 0.1901(2) 0.5931(2) 0.0319(6) Uani 1 1 d .
F2 F 0.2679(3) -0.0111(2) 0.6511(3) 0.0397(7) Uani 1 1 d .
F3 F 0.0975(3) -0.0069(2) 0.5620(2) 0.0330(6) Uani 1 1 d .
F4 F 0.0136(2) 0.2066(2) 0.4091(2) 0.0305(6) Uani 1 1 d .
F5 F 0.0909(2) 0.4085(2) 0.3505(2) 0.0264(6) Uani 1 1 d .
F6 F 0.3487(2) 0.6341(2) 0.4475(2) 0.0259(6) Uani 1 1 d .
F7 F 0.2828(3) 0.7045(2) 0.6238(2) 0.0315(6) Uani 1 1 d .
F8 F 0.1334(3) 0.5860(2) 0.8267(2) 0.0321(6) Uani 1 1 d .
F9 F 0.0418(2) 0.4008(2) 0.8454(2) 0.0284(6) Uani 1 1 d .
F10 F 0.0986(2) 0.3332(2) 0.6714(2) 0.0245(5) Uani 1 1 d .
F11 F 0.3693(2) 0.4361(2) 0.2036(2) 0.0261(6) Uani 1 1 d .
F12 F 0.3140(3) 0.6073(2) 0.0169(2) 0.0307(6) Uani 1 1 d .
F13 F 0.1537(3) 0.8139(2) 0.0267(2) 0.0330(7) Uani 1 1 d .
F14 F 0.0530(2) 0.8450(2) 0.2306(2) 0.0276(6) Uani 1 1 d .
F15 F 0.1048(2) 0.6767(2) 0.4181(2) 0.0258(6) Uani 1 1 d .
N1 N 0.4592(3) 0.0981(3) 0.2262(3) 0.0198(7) Uani 1 1 d .
N2 N 0.3302(3) -0.0187(3) 0.2884(3) 0.0207(8) Uani 1 1 d .
C1 C 0.2346(4) 0.2839(3) 0.0355(4) 0.0181(8) Uani 1 1 d .
C2 C 0.1842(4) 0.1978(3) 0.0282(4) 0.0196(9) Uani 1 1 d .
C3 C 0.2479(4) 0.1833(3) -0.0805(4) 0.0203(9) Uani 1 1 d .
C4 C 0.3409(4) 0.2554(3) -0.1375(3) 0.0196(9) Uani 1 1 d .
C5 C 0.3341(4) 0.3152(3) -0.0636(3) 0.0174(8) Uani 1 1 d .
C6 C 0.1892(4) 0.3332(4) 0.1289(4) 0.0290(10) Uani 1 1 d .
H6A H 0.1257 0.4042 0.1115 0.035 Uiso 1 1 calc R
H6B H 0.2555 0.3574 0.1348 0.035 Uiso 1 1 calc R
H6C H 0.1565 0.2704 0.2014 0.035 Uiso 1 1 calc R
C7 C 0.0685(4) 0.1519(4) 0.1066(4) 0.0313(11) Uani 1 1 d .
H7A H 0.0007 0.2070 0.0772 0.038 Uiso 1 1 calc R
H7B H 0.0570 0.1487 0.1833 0.038 Uiso 1 1 calc R
H7C H 0.0728 0.0702 0.1101 0.038 Uiso 1 1 calc R
C8 C 0.2189(4) 0.1052(4) -0.1227(4) 0.0279(10) Uani 1 1 d .
H8A H 0.1491 0.1479 -0.1533 0.034 Uiso 1 1 calc R
H8B H 0.2004 0.0287 -0.0594 0.034 Uiso 1 1 calc R
H8C H 0.2883 0.0876 -0.1831 0.034 Uiso 1 1 calc R
C9 C 0.4292(4) 0.2687(4) -0.2508(4) 0.0245(9) Uani 1 1 d .
H9A H 0.4018 0.3441 -0.3088 0.029 Uiso 1 1 calc R
H9B H 0.4362 0.1991 -0.2703 0.029 Uiso 1 1 calc R
H9C H 0.5079 0.2716 -0.2481 0.029 Uiso 1 1 calc R
C10 C 0.4099(4) 0.4064(4) -0.0961(4) 0.0241(9) Uani 1 1 d .
H10A H 0.3802 0.4840 -0.1504 0.029 Uiso 1 1 calc R
H10B H 0.4936 0.3772 -0.1315 0.029 Uiso 1 1 calc R
H10C H 0.4058 0.4180 -0.0276 0.029 Uiso 1 1 calc R
C11 C 0.3867(4) 0.0651(3) 0.1919(4) 0.0198(9) Uani 1 1 d .
C12 C 0.4478(4) 0.0359(4) 0.3405(4) 0.0251(9) Uani 1 1 d .
H12 H 0.4887 0.0443 0.3839 0.030 Uiso 1 1 calc R
C13 C 0.3689(4) -0.0388(4) 0.3803(4) 0.0258(10) Uani 1 1 d .
H13 H 0.3444 -0.0945 0.4564 0.031 Uiso 1 1 calc R
C14 C 0.5365(4) 0.1916(4) 0.1554(4) 0.0256(10) Uani 1 1 d .
H14A H 0.5219 0.2468 0.1948 0.031 Uiso 1 1 calc R
H14B H 0.5176 0.2380 0.0818 0.031 Uiso 1 1 calc R
H14C H 0.6212 0.1523 0.1426 0.031 Uiso 1 1 calc R
C15 C 0.2357(4) -0.0768(4) 0.3008(4) 0.0268(10) Uani 1 1 d .
H15A H 0.1646 -0.0621 0.3612 0.032 Uiso 1 1 calc R
H15B H 0.2646 -0.1646 0.3211 0.032 Uiso 1 1 calc R
H15C H 0.2143 -0.0430 0.2285 0.032 Uiso 1 1 calc R
C16 C 0.4301(4) 0.4020(4) 0.4064(4) 0.0250(9) Uani 1 1 d .
H16A H 0.4546 0.3668 0.4772 0.030 Uiso 1 1 calc R
H16B H 0.4634 0.4768 0.3560 0.030 Uiso 1 1 calc R
H16C H 0.4604 0.3435 0.3679 0.030 Uiso 1 1 calc R
C17 C 0.2286(4) 0.3126(4) 0.4654(3) 0.0191(8) Uani 1 1 d .
C18 C 0.2675(4) 0.1994(4) 0.5417(4) 0.0237(9) Uani 1 1 d .
C19 C 0.2250(4) 0.0943(4) 0.5752(4) 0.0234(9) Uani 1 1 d .
C20 C 0.1395(4) 0.0955(4) 0.5314(4) 0.0232(9) Uani 1 1 d .
C21 C 0.0987(4) 0.2020(4) 0.4540(4) 0.0207(9) Uani 1 1 d .
C22 C 0.1430(4) 0.3071(4) 0.4235(3) 0.0198(9) Uani 1 1 d .
C23 C 0.2320(4) 0.4757(4) 0.5486(3) 0.0185(8) Uani 1 1 d .
C24 C 0.2745(4) 0.5696(4) 0.5465(3) 0.0182(8) Uani 1 1 d .
C25 C 0.2427(4) 0.6085(4) 0.6352(4) 0.0205(9) Uani 1 1 d .
C26 C 0.1648(4) 0.5503(4) 0.7382(4) 0.0224(9) Uani 1 1 d .
C27 C 0.1197(4) 0.4570(4) 0.7465(4) 0.0208(9) Uani 1 1 d .
C28 C 0.1532(4) 0.4235(3) 0.6532(4) 0.0189(8) Uani 1 1 d .
C29 C 0.2440(4) 0.5461(3) 0.3230(3) 0.0177(8) Uani 1 1 d .
C30 C 0.2923(4) 0.5374(4) 0.2160(4) 0.0200(9) Uani 1 1 d .
C31 C 0.2639(4) 0.6237(4) 0.1173(4) 0.0237(9) Uani 1 1 d .
C32 C 0.1834(4) 0.7283(4) 0.1216(4) 0.0221(9) Uani 1 1 d .
C33 C 0.1326(4) 0.7435(4) 0.2253(4) 0.0213(9) Uani 1 1 d .
C34 C 0.1632(4) 0.6537(4) 0.3212(3) 0.0199(9) Uani 1 1 d .
B1 B 0.2828(4) 0.4338(4) 0.4365(4) 0.0192(9) Uani 1 1 d .
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'
F F 0.0171 0.0103 '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'
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_3
C11 Ir1 C5 118.08(16) .
C11 Ir1 C2 110.57(17) .
C5 Ir1 C2 65.12(15) .
C11 Ir1 C1 96.96(16) .
C5 Ir1 C1 38.74(15) .
C2 Ir1 C1 38.87(15) .
C11 Ir1 C3 148.03(18) .
C5 Ir1 C3 64.26(14) .
C2 Ir1 C3 38.77(17) .
C1 Ir1 C3 64.46(15) .
C11 Ir1 C4 156.94(16) .
C5 Ir1 C4 38.87(15) .
C2 Ir1 C4 64.57(16) .
C1 Ir1 C4 64.66(15) .
C3 Ir1 C4 37.64(15) .
C11 Ir1 Cl1 89.50(11) .
C5 Ir1 Cl1 152.37(11) .
C2 Ir1 Cl1 108.63(11) .
C1 Ir1 Cl1 146.84(11) .
C3 Ir1 Cl1 93.62(10) .
C4 Ir1 Cl1 113.53(11) .
C11 Ir1 Cl1 90.17(13) 2_655
C5 Ir1 Cl1 98.04(11) 2_655
C2 Ir1 Cl1 157.55(11) 2_655
C1 Ir1 Cl1 133.15(11) 2_655
C3 Ir1 Cl1 121.66(12) 2_655
C4 Ir1 Cl1 92.99(11) 2_655
Cl1 Ir1 Cl1 79.04(3) 2_655
Ir1 Cl1 Ir1 100.96(3) 2_655
C11 N1 C12 110.6(4) .
C11 N1 C14 126.8(3) .
C12 N1 C14 122.6(4) .
C11 N2 C13 110.8(4) .
C11 N2 C15 127.0(3) .
C13 N2 C15 122.1(4) .
C5 C1 C2 107.5(4) .
C5 C1 C6 126.6(4) .
C2 C1 C6 126.0(4) .
C5 C1 Ir1 69.8(2) .
C2 C1 Ir1 69.9(2) .
C6 C1 Ir1 126.5(3) .
C1 C2 C3 108.1(4) .
C1 C2 C7 125.7(4) .
C3 C2 C7 124.9(4) .
C1 C2 Ir1 71.2(2) .
C3 C2 Ir1 73.1(2) .
C7 C2 Ir1 131.6(3) .
C4 C3 C2 108.2(4) .
C4 C3 C8 127.1(4) .
C2 C3 C8 124.7(4) .
C4 C3 Ir1 71.2(2) .
C2 C3 Ir1 68.2(2) .
C8 C3 Ir1 126.1(3) .
C3 C4 C5 107.2(4) .
C3 C4 C9 127.4(4) .
C5 C4 C9 125.4(4) .
C3 C4 Ir1 71.2(2) .
C5 C4 Ir1 67.9(2) .
C9 C4 Ir1 126.0(3) .
C1 C5 C4 108.8(3) .
C1 C5 C10 126.7(4) .
C4 C5 C10 124.0(4) .
C1 C5 Ir1 71.5(2) .
C4 C5 Ir1 73.2(2) .
C10 C5 Ir1 127.5(3) .
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 .
N1 C11 N2 104.4(3) .
N1 C11 Ir1 128.5(3) .
N2 C11 Ir1 127.0(3) .
C13 C12 N1 108.0(4) .
C13 C12 H12 126.0 .
N1 C12 H12 126.0 .
C12 C13 N2 106.2(4) .
C12 C13 H13 126.9 .
N2 C13 H13 126.9 .
N1 C14 H14A 109.5 .
N1 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
N1 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
N2 C15 H15A 109.5 .
N2 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
N2 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
B1 C16 H16A 109.5 .
B1 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
B1 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C22 C17 C18 111.8(4) .
C22 C17 B1 127.8(3) .
C18 C17 B1 120.4(4) .
F1 C18 C19 115.6(3) .
F1 C18 C17 119.2(4) .
C19 C18 C17 125.1(4) .
F2 C19 C20 119.5(4) .
F2 C19 C18 120.6(4) .
C20 C19 C18 120.0(4) .
F3 C20 C21 120.5(4) .
F3 C20 C19 121.0(4) .
C21 C20 C19 118.5(4) .
F4 C21 C20 120.1(4) .
F4 C21 C22 120.2(4) .
C20 C21 C22 119.7(4) .
F5 C22 C17 121.1(4) .
F5 C22 C21 114.1(4) .
C17 C22 C21 124.8(4) .
C28 C23 C24 111.9(4) .
C28 C23 B1 127.7(4) .
C24 C23 B1 120.3(4) .
F6 C24 C25 115.5(3) .
F6 C24 C23 119.0(4) .
C25 C24 C23 125.3(4) .
F7 C25 C24 121.5(4) .
F7 C25 C26 119.0(4) .
C24 C25 C26 119.5(4) .
F8 C26 C27 121.2(4) .
F8 C26 C25 120.5(4) .
C27 C26 C25 118.3(4) .
F9 C27 C26 119.2(4) .
F9 C27 C28 121.2(4) .
C26 C27 C28 119.6(4) .
F10 C28 C27 113.6(4) .
F10 C28 C23 121.0(4) .
C27 C28 C23 125.4(4) .
C30 C29 C34 112.5(4) .
C30 C29 B1 120.5(4) .
C34 C29 B1 127.0(4) .
F11 C30 C31 114.8(4) .
F11 C30 C29 120.1(4) .
C31 C30 C29 125.0(4) .
F12 C31 C32 119.5(4) .
F12 C31 C30 121.2(4) .
C32 C31 C30 119.4(4) .
F13 C32 C31 120.7(4) .
F13 C32 C33 120.6(4) .
C31 C32 C33 118.7(4) .
F14 C33 C34 121.5(4) .
F14 C33 C32 119.2(4) .
C34 C33 C32 119.4(4) .
F15 C34 C33 114.0(4) .
F15 C34 C29 120.9(3) .
C33 C34 C29 125.0(4) .
C16 B1 C17 109.9(3) .
C16 B1 C23 107.7(3) .
C17 B1 C23 110.7(3) .
C16 B1 C29 108.5(3) .
C17 B1 C29 109.0(3) .
C23 B1 C29 111.0(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C11 2.061(4) .
Ir1 C5 2.144(4) .
Ir1 C2 2.149(4) .
Ir1 C1 2.166(4) .
Ir1 C3 2.215(4) .
Ir1 C4 2.215(4) .
Ir1 Cl1 2.4506(9) .
Ir1 Cl1 2.4714(10) 2_655
Cl1 Ir1 2.4714(10) 2_655
F1 C18 1.359(5) .
F2 C19 1.354(5) .
F3 C20 1.351(4) .
F4 C21 1.355(5) .
F5 C22 1.357(4) .
F6 C24 1.363(5) .
F7 C25 1.349(4) .
F8 C26 1.341(5) .
F9 C27 1.351(5) .
F10 C28 1.359(4) .
F11 C30 1.354(5) .
F12 C31 1.347(5) .
F13 C32 1.349(4) .
F14 C33 1.345(5) .
F15 C34 1.351(5) .
N1 C11 1.357(5) .
N1 C12 1.367(5) .
N1 C14 1.474(5) .
N2 C11 1.358(5) .
N2 C13 1.384(5) .
N2 C15 1.456(5) .
C1 C5 1.430(6) .
C1 C2 1.436(5) .
C1 C6 1.495(6) .
C2 C3 1.450(6) .
C2 C7 1.511(6) .
C3 C4 1.429(6) .
C3 C8 1.493(6) .
C4 C5 1.452(6) .
C4 C9 1.484(6) .
C5 C10 1.492(5) .
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 .
C12 C13 1.338(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 B1 1.639(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C22 1.383(6) .
C17 C18 1.394(5) .
C17 B1 1.657(6) .
C18 C19 1.377(6) .
C19 C20 1.365(6) .
C20 C21 1.362(6) .
C21 C22 1.397(6) .
C23 C28 1.384(6) .
C23 C24 1.397(5) .
C23 B1 1.662(6) .
C24 C25 1.369(6) .
C25 C26 1.387(6) .
C26 C27 1.371(6) .
C27 C28 1.383(6) .
C29 C30 1.387(6) .
C29 C34 1.390(6) .
C29 B1 1.666(6) .
C30 C31 1.381(6) .
C31 C32 1.375(6) .
C32 C33 1.381(6) .
C33 C34 1.377(6) .
