#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/78/4077836.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_4077836
loop_
_publ_author_name
'Zuo, Weiwei'
'Braunstein, Pierre'
_publ_section_title
;
 N-Heterocyclic Dicarbene Iridium(III) Pincer Complexes Featuring Mixed
 NHC/Abnormal NHC Ligands and Their Applications in the Transfer
 Dehydrogenation of Cyclooctane
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2606
_journal_paper_doi               10.1021/om200444q
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C32 H40 N4,2(Br), 0.5(C H2 Cl2) '
_chemical_formula_sum            'C32.5 H41 Br2 Cl N4'
_chemical_formula_weight         682.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.184(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3057(10)
_cell_length_b                   14.5628(9)
_cell_length_c                   12.9205(5)
_cell_measurement_reflns_used    6331
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3156.9(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9934
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.80
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.681
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0492
_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)+(0.0701P)²+1.8758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                4239
_reflns_number_total             5821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200444q_si_002.cif
_cod_data_source_block           adamantane_di_imidazolium_Zuo2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32.50 H41 Br2 Cl N4'
_cod_database_code               4077836
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.2664(3) -0.1760(3) 0.3359(3) 0.0305(10) Uani 1 1 d .
C2 C 0.1266(3) 0.0639(3) 0.0637(3) 0.0308(10) Uani 1 1 d .
C3 C 0.0066(3) 0.1123(3) 0.0687(4) 0.0359(11) Uani 1 1 d .
H3 H -0.0396 0.1230 0.0915 0.043 Uiso 1 1 calc R
C4 C 0.0218(3) 0.1410(3) -0.0230(3) 0.0338(10) Uani 1 1 d .
H4 H -0.0122 0.1756 -0.0755 0.041 Uiso 1 1 calc R
C5 C 0.2109(3) -0.2262(3) 0.4618(3) 0.0343(10) Uani 1 1 d .
H5 H 0.1766 -0.2317 0.5067 0.041 Uiso 1 1 calc R
C6 C 0.2732(3) -0.2809(3) 0.4602(3) 0.0333(10) Uani 1 1 d .
H6 H 0.2899 -0.3311 0.5045 0.040 Uiso 1 1 calc R
C7 C 0.1359(2) -0.0522(3) 0.2523(3) 0.0272(9) Uani 1 1 d .
H7 H 0.1595 -0.0781 0.2018 0.033 Uiso 1 1 calc R
C8 C 0.0857(2) 0.0219(3) 0.2273(3) 0.0281(9) Uani 1 1 d .
C9 C 0.0476(3) 0.0593(3) 0.3003(3) 0.0335(10) Uani 1 1 d .
H9 H 0.0134 0.1091 0.2817 0.040 Uiso 1 1 calc R
C10 C 0.0613(3) 0.0217(3) 0.4005(3) 0.0342(10) Uani 1 1 d .
H10 H 0.0356 0.0457 0.4497 0.041 Uiso 1 1 calc R
C11 C 0.1135(3) -0.0526(3) 0.4295(3) 0.0339(10) Uani 1 1 d .
H11 H 0.1231 -0.0778 0.4976 0.041 Uiso 1 1 calc R
C12 C 0.1504(2) -0.0874(3) 0.3548(3) 0.0279(9) Uani 1 1 d .
C13 C 0.3796(3) -0.2846(3) 0.3504(3) 0.0323(10) Uani 1 1 d .
C14 C 0.4094(3) -0.3710(4) 0.4123(4) 0.0477(13) Uani 1 1 d .
H14A H 0.3681 -0.4177 0.3977 0.057 Uiso 1 1 calc R
H14B H 0.4229 -0.3583 0.4883 0.057 Uiso 1 1 calc R
C15 C 0.4437(3) -0.2094(4) 0.3744(4) 0.0467(13) Uani 1 1 d .
H15A H 0.4573 -0.1951 0.4500 0.056 Uiso 1 1 calc R
H15B H 0.4238 -0.1539 0.3352 0.056 Uiso 1 1 calc R
C16 C 0.3577(3) -0.3036(3) 0.2302(3) 0.0389(11) Uani 1 1 d .
H16A H 0.3384 -0.2479 0.1913 0.047 Uiso 1 1 calc R
H16B H 0.3160 -0.3496 0.2130 0.047 Uiso 1 1 calc R
C17 C 0.5180(3) -0.2439(4) 0.3408(4) 0.0568(15) Uani 1 1 d .
H17 H 0.5597 -0.1968 0.3570 0.068 Uiso 1 1 calc R
C18 C 0.4967(3) -0.2633(4) 0.2231(4) 0.0542(14) Uani 1 1 d .
H18A H 0.5437 -0.2831 0.2010 0.065 Uiso 1 1 calc R
H18B H 0.4767 -0.2079 0.1840 0.065 Uiso 1 1 calc R
C19 C 0.4330(3) -0.3384(4) 0.1983(4) 0.0476(13) Uani 1 1 d .
H19 H 0.4197 -0.3514 0.1215 0.057 Uiso 1 1 calc R
C20 C 0.4620(3) -0.4263(4) 0.2592(4) 0.0533(14) Uani 1 1 d .
H20A H 0.4204 -0.4724 0.2434 0.064 Uiso 1 1 calc R
H20B H 0.5081 -0.4499 0.2376 0.064 Uiso 1 1 calc R
C21 C 0.5477(3) -0.3305(5) 0.4034(4) 0.0668(18) Uani 1 1 d .
H21A H 0.5605 -0.3172 0.4793 0.080 Uiso 1 1 calc R
H21B H 0.5959 -0.3518 0.3853 0.080 Uiso 1 1 calc R
C22 C 0.4840(3) -0.4055(4) 0.3777(4) 0.0508(14) Uani 1 1 d .
H22 H 0.5042 -0.4614 0.4175 0.061 Uiso 1 1 calc R
C23 C 0.1419(3) 0.1265(3) -0.1106(3) 0.0334(10) Uani 1 1 d .
C24 C 0.2138(3) 0.1883(3) -0.0620(4) 0.0404(11) Uani 1 1 d .
H24A H 0.1956 0.2462 -0.0393 0.048 Uiso 1 1 calc R
H24B H 0.2477 0.1585 -0.0001 0.048 Uiso 1 1 calc R
C25 C 0.1709(3) 0.0354(3) -0.1442(4) 0.0384(11) Uani 1 1 d .
H25A H 0.1256 -0.0038 -0.1740 0.046 Uiso 1 1 calc R
H25B H 0.2040 0.0047 -0.0824 0.046 Uiso 1 1 calc R
C26 C 0.0874(3) 0.1726(4) -0.2060(3) 0.0474(13) Uani 1 1 d .
H26A H 0.0680 0.2304 -0.1849 0.057 Uiso 1 1 calc R
H26B H 0.0419 0.1336 -0.2356 0.057 Uiso 1 1 calc R
C27 C 0.1360(3) 0.1896(4) -0.2900(4) 0.0568(16) Uani 1 1 d .
H27 H 0.1017 0.2191 -0.3529 0.068 Uiso 1 1 calc R
C28 C 0.2069(3) 0.2523(4) -0.2436(4) 0.0570(15) Uani 1 1 d .
H28A H 0.1881 0.3106 -0.2228 0.068 Uiso 1 1 calc R
H28B H 0.2365 0.2641 -0.2969 0.068 Uiso 1 1 calc R
C29 C 0.2607(3) 0.2055(3) -0.1463(4) 0.0440(12) Uani 1 1 d .
H29 H 0.3066 0.2449 -0.1163 0.053 Uiso 1 1 calc R
C30 C 0.2898(3) 0.1132(4) -0.1802(4) 0.0470(13) Uani 1 1 d .
H30A H 0.3204 0.1235 -0.2327 0.056 Uiso 1 1 calc R
H30B H 0.3241 0.0833 -0.1187 0.056 Uiso 1 1 calc R
C31 C 0.2188(3) 0.0516(4) -0.2274(4) 0.0444(12) Uani 1 1 d .
H31 H 0.2376 -0.0073 -0.2487 0.053 Uiso 1 1 calc R
C32 C 0.1651(3) 0.0974(4) -0.3230(4) 0.0553(14) Uani 1 1 d .
H32A H 0.1198 0.0581 -0.3525 0.066 Uiso 1 1 calc R
H32B H 0.1940 0.1072 -0.3776 0.066 Uiso 1 1 calc R
C33 C 0.6240(5) -0.0761(6) 0.5891(8) 0.039(2) Uani 0.50 1 d P
H33A H 0.6430 -0.0505 0.6601 0.047 Uiso 0.50 1 calc PR
H33B H 0.6131 -0.1410 0.5945 0.047 Uiso 0.50 1 calc PR
N1 N 0.2076(2) -0.1602(2) 0.3839(2) 0.0293(8) Uani 1 1 d .
N2 N 0.3078(2) -0.2496(2) 0.3815(2) 0.0298(8) Uani 1 1 d .
N3 N 0.0726(2) 0.0638(2) 0.1228(3) 0.0288(8) Uani 1 1 d .
N4 N 0.0965(2) 0.1100(2) -0.0259(3) 0.0322(8) Uani 1 1 d .
Br1 Br 0.31803(3) -0.02587(3) 0.14810(3) 0.03708(16) Uani 1 1 d .
Br2 Br 0.11555(3) -0.30319(3) 0.18101(3) 0.03408(15) Uani 1 1 d .
Cl2 Cl 0.6926(2) -0.0566(3) 0.5093(3) 0.0987(12) Uani 0.50 1 d P
Cl1 Cl 0.5331(2) -0.0119(3) 0.5089(3) 0.0832(11) Uani 0.50 1 d P
H2 H 0.183(3) 0.040(3) 0.087(3) 0.039(12) Uiso 1 1 d .
H1 H 0.280(2) -0.139(3) 0.275(3) 0.033(11) Uiso 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 '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
N1 C1 N2 108.6(4) .
N1 C1 H1 127(2) .
N2 C1 H1 124(2) .
N4 C2 N3 108.4(4) .
N4 C2 H2 125(2) .
N3 C2 H2 126(2) .
C4 C3 N3 106.9(4) .
C4 C3 H3 126.6 .
N3 C3 H3 126.6 .
C3 C4 N4 108.0(4) .
C3 C4 H4 126.0 .
N4 C4 H4 126.0 .
C6 C5 N1 106.9(4) .
C6 C5 H5 126.6 .
N1 C5 H5 126.6 .
C5 C6 N2 108.1(4) .
C5 C6 H6 125.9 .
N2 C6 H6 125.9 .
C8 C7 C12 118.1(4) .
C8 C7 H7 120.9 .
C12 C7 H7 120.9 .
C7 C8 C9 121.8(4) .
C7 C8 N3 119.7(3) .
C9 C8 N3 118.4(4) .
C10 C9 C8 118.9(4) .
C10 C9 H9 120.6 .
C8 C9 H9 120.6 .
C9 C10 C11 120.9(4) .
C9 C10 H10 119.6 .
C11 C10 H10 119.6 .
C12 C11 C10 118.4(4) .
C12 C11 H11 120.8 .
C10 C11 H11 120.8 .
C11 C12 C7 121.8(4) .
C11 C12 N1 119.8(4) .
C7 C12 N1 118.3(3) .
N2 C13 C14 109.9(4) .
N2 C13 C15 108.2(3) .
C14 C13 C15 110.6(4) .
N2 C13 C16 108.7(3) .
C14 C13 C16 110.7(4) .
C15 C13 C16 108.7(4) .
C13 C14 C22 108.5(4) .
C13 C14 H14A 110.0 .
C22 C14 H14A 110.0 .
C13 C14 H14B 110.0 .
C22 C14 H14B 110.0 .
H14A C14 H14B 108.4 .
C13 C15 C17 108.8(4) .
C13 C15 H15A 109.9 .
C17 C15 H15A 109.9 .
C13 C15 H15B 109.9 .
C17 C15 H15B 109.9 .
H15A C15 H15B 108.3 .
C13 C16 C19 108.4(4) .
C13 C16 H16A 110.0 .
C19 C16 H16A 110.0 .
C13 C16 H16B 110.0 .
C19 C16 H16B 110.0 .
H16A C16 H16B 108.4 .
C18 C17 C21 110.5(5) .
C18 C17 C15 109.4(4) .
C21 C17 C15 108.6(5) .
C18 C17 H17 109.4 .
C21 C17 H17 109.4 .
C15 C17 H17 109.4 .
C17 C18 C19 109.4(4) .
C17 C18 H18A 109.8 .
C19 C18 H18A 109.8 .
C17 C18 H18B 109.8 .
C19 C18 H18B 109.8 .
H18A C18 H18B 108.2 .
C20 C19 C18 111.3(4) .
C20 C19 C16 109.3(4) .
C18 C19 C16 108.7(4) .
C20 C19 H19 109.2 .
C18 C19 H19 109.2 .
C16 C19 H19 109.2 .
C22 C20 C19 108.9(4) .
C22 C20 H20A 109.9 .
C19 C20 H20A 109.9 .
C22 C20 H20B 109.9 .
C19 C20 H20B 109.9 .
H20A C20 H20B 108.3 .
C17 C21 C22 110.2(4) .
C17 C21 H21A 109.6 .
C22 C21 H21A 109.6 .
C17 C21 H21B 109.6 .
C22 C21 H21B 109.6 .
H21A C21 H21B 108.1 .
C20 C22 C21 110.5(4) .
C20 C22 C14 109.6(4) .
C21 C22 C14 108.3(5) .
C20 C22 H22 109.5 .
C21 C22 H22 109.5 .
C14 C22 H22 109.5 .
N4 C23 C26 109.2(3) .
N4 C23 C25 109.5(3) .
C26 C23 C25 109.7(4) .
N4 C23 C24 108.0(3) .
C26 C23 C24 110.7(4) .
C25 C23 C24 109.6(4) .
C29 C24 C23 108.8(4) .
C29 C24 H24A 109.9 .
C23 C24 H24A 109.9 .
C29 C24 H24B 109.9 .
C23 C24 H24B 109.9 .
H24A C24 H24B 108.3 .
C23 C25 C31 109.9(4) .
C23 C25 H25A 109.7 .
C31 C25 H25A 109.7 .
C23 C25 H25B 109.7 .
C31 C25 H25B 109.7 .
H25A C25 H25B 108.2 .
C23 C26 C27 107.8(4) .
C23 C26 H26A 110.2 .
C27 C26 H26A 110.2 .
C23 C26 H26B 110.2 .
C27 C26 H26B 110.2 .
H26A C26 H26B 108.5 .
C28 C27 C32 110.2(5) .
C28 C27 C26 110.0(4) .
C32 C27 C26 109.2(5) .
C28 C27 H27 109.2 .
C32 C27 H27 109.2 .
C26 C27 H27 109.2 .
C27 C28 C29 109.0(4) .
C27 C28 H28A 109.9 .
C29 C28 H28A 109.9 .
C27 C28 H28B 109.9 .
C29 C28 H28B 109.9 .
H28A C28 H28B 108.3 .
C24 C29 C28 109.6(4) .
C24 C29 C30 109.1(4) .
C28 C29 C30 109.4(4) .
C24 C29 H29 109.6 .
C28 C29 H29 109.6 .
C30 C29 H29 109.6 .
C31 C30 C29 110.0(4) .
C31 C30 H30A 109.7 .
C29 C30 H30A 109.7 .
C31 C30 H30B 109.7 .
C29 C30 H30B 109.7 .
H30A C30 H30B 108.2 .
C32 C31 C30 110.0(4) .
C32 C31 C25 108.3(4) .
C30 C31 C25 109.4(4) .
C32 C31 H31 109.7 .
C30 C31 H31 109.7 .
C25 C31 H31 109.7 .
C31 C32 C27 109.8(4) .
C31 C32 H32A 109.7 .
C27 C32 H32A 109.7 .
C31 C32 H32B 109.7 .
C27 C32 H32B 109.7 .
H32A C32 H32B 108.2 .
Cl2 C33 Cl1 100.8(5) .
Cl2 C33 H33A 111.6 .
Cl1 C33 H33A 111.6 .
Cl2 C33 H33B 111.6 .
Cl1 C33 H33B 111.6 .
H33A C33 H33B 109.4 .
C1 N1 C5 108.6(4) .
C1 N1 C12 124.2(3) .
C5 N1 C12 127.3(3) .
C1 N2 C6 107.8(3) .
C1 N2 C13 123.1(3) .
C6 N2 C13 129.1(4) .
C2 N3 C3 108.4(4) .
C2 N3 C8 123.9(3) .
C3 N3 C8 127.6(3) .
C2 N4 C4 108.2(4) .
C2 N4 C23 123.1(4) .
C4 N4 C23 128.6(3) .
Cl1 Cl1 C33 153.7(5) 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(5) .
C1 N2 1.343(5) .
C1 H1 1.02(4) .
C2 N4 1.329(5) .
C2 N3 1.345(5) .
C2 H2 1.00(5) .
C3 C4 1.342(6) .
C3 N3 1.379(5) .
C3 H3 0.9300 .
C4 N4 1.378(5) .
C4 H4 0.9300 .
C5 C6 1.344(6) .
C5 N1 1.383(5) .
C5 H5 0.9300 .
C6 N2 1.377(5) .
C6 H6 0.9300 .
C7 C8 1.373(6) .
C7 C12 1.384(6) .
C7 H7 0.9300 .
C8 C9 1.388(6) .
C8 N3 1.448(5) .
C9 C10 1.371(6) .
C9 H9 0.9300 .
C10 C11 1.400(6) .
C10 H10 0.9300 .
C11 C12 1.378(6) .
C11 H11 0.9300 .
C12 N1 1.436(5) .
C13 N2 1.486(5) .
C13 C14 1.513(6) .
C13 C15 1.536(7) .
C13 C16 1.531(6) .
C14 C22 1.550(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C17 1.539(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C19 1.545(6) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.502(7) .
C17 C21 1.518(8) .
C17 H17 0.9800 .
C18 C19 1.530(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.521(7) .
C19 H19 0.9800 .
C20 C22 1.515(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.530(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22 0.9800 .
C23 N4 1.515(5) .
C23 C26 1.514(6) .
C23 C25 1.519(6) .
C23 C24 1.539(6) .
C24 C29 1.529(6) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C31 1.528(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.547(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.529(8) .
C27 C32 1.531(8) .
C27 H27 0.9800 .
C28 C29 1.530(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.536(7) .
C29 H29 0.9800 .
C30 C31 1.523(7) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.507(7) .
C31 H31 0.9800 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 Cl2 1.776(10) .
C33 Cl1 1.904(10) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
Cl1 Cl1 1.163(7) 3_656
