#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:24:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178811 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/65/4106593.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_4106593
loop_
_publ_author_name
'Katsuhiko Takeuchi'
'Masaaki Ichinohe'
'Akira Sekiguchi'
_publ_section_title
;
 Access to a Stable Si2N2 Four-Membered Ring with Non-Kekulé Singlet
 Biradical Character from a Disilyne
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12478
_journal_page_last               12481
_journal_paper_doi               10.1021/ja2059846
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C50 H108 Cl2 N2 Si12'
_chemical_formula_weight         1145.36
_chemical_name_systematic
; 
 trans-2,4-Bis{bis[bis(trimethylsilyl)methyl]isopropylsilyl}-2,4-dichloro- 
 1,3-bis(3,5-dimethylphenyl)-1,3-diaza-2,4-disilacyclobutane 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                101.0170(10)
_cell_angle_beta                 106.5390(10)
_cell_angle_gamma                109.2130(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9490(5)
_cell_length_b                   13.7022(7)
_cell_length_c                   14.5004(7)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.25
_cell_volume                     1698.56(15)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19316
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
SADABS Sheldrick 1996 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       Prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+0.9351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                6669
_reflns_number_total             7592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2059846_si_002.cif
_cod_data_source_block           si2n2cl2_0m
_cod_original_cell_volume        1698.55(15)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4106593
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
Cl1 Cl 0.31841(4) 0.65713(3) 0.07728(3) 0.02811(10) Uani 1 1 d .
Si1 Si 0.08710(5) 0.59852(3) 0.05937(3) 0.02034(10) Uani 1 1 d .
Si2 Si 0.04013(5) 0.73600(4) 0.16739(3) 0.02187(10) Uani 1 1 d .
Si3 Si 0.33527(6) 0.94742(4) 0.16679(4) 0.03191(12) Uani 1 1 d .
Si4 Si 0.11566(6) 0.98689(4) 0.27394(4) 0.03446(13) Uani 1 1 d .
Si5 Si 0.19770(6) 0.71536(4) 0.38750(4) 0.03164(12) Uani 1 1 d .
Si6 Si -0.16142(6) 0.63869(5) 0.31002(4) 0.03556(13) Uani 1 1 d .
N1 N 0.02556(15) 0.46749(11) 0.06986(10) 0.0215(3) Uani 1 1 d .
C1 C 0.18942(19) 0.88396(13) 0.22379(13) 0.0274(3) Uani 1 1 d .
H1 H 0.2581 0.8822 0.2884 0.033 Uiso 1 1 calc R
C2 C 0.5182(2) 0.93253(16) 0.22544(17) 0.0402(4) Uani 1 1 d .
H2A H 0.5549 0.9617 0.2994 0.060 Uiso 1 1 calc R
H2B H 0.5959 0.9727 0.2018 0.060 Uiso 1 1 calc R
H2C H 0.4997 0.8553 0.2058 0.060 Uiso 1 1 calc R
C3 C 0.2616(2) 0.89244(18) 0.02569(16) 0.0424(5) Uani 1 1 d .
H3A H 0.1660 0.9009 -0.0035 0.064 Uiso 1 1 calc R
H3B H 0.2421 0.8151 0.0053 0.064 Uiso 1 1 calc R
H3C H 0.3382 0.9324 0.0012 0.064 Uiso 1 1 calc R
C4 C 0.4025(3) 1.09950(17) 0.1932(2) 0.0497(5) Uani 1 1 d .
H4A H 0.4432 1.1357 0.2664 0.075 Uiso 1 1 calc R
H4B H 0.3159 1.1162 0.1601 0.075 Uiso 1 1 calc R
H4C H 0.4832 1.1255 0.1666 0.075 Uiso 1 1 calc R
C5 C 0.0202(3) 1.03756(17) 0.17412(17) 0.0465(5) Uani 1 1 d .
H5A H 0.0896 1.0657 0.1401 0.070 Uiso 1 1 calc R
H5B H -0.0044 1.0959 0.2057 0.070 Uiso 1 1 calc R
H5C H -0.0745 0.9776 0.1244 0.070 Uiso 1 1 calc R
C6 C 0.2799(3) 1.10402(18) 0.38159(17) 0.0490(5) Uani 1 1 d .
H6A H 0.3284 1.0762 0.4331 0.073 Uiso 1 1 calc R
H6B H 0.2412 1.1539 0.4117 0.073 Uiso 1 1 calc R
H6C H 0.3556 1.1430 0.3560 0.073 Uiso 1 1 calc R
C7 C -0.0280(3) 0.93561(19) 0.33223(18) 0.0509(6) Uani 1 1 d .
H7A H 0.0149 0.9078 0.3857 0.076 Uiso 1 1 calc R
H7B H -0.1218 0.8770 0.2801 0.076 Uiso 1 1 calc R
H7C H -0.0523 0.9952 0.3613 0.076 Uiso 1 1 calc R
C8 C 0.01519(19) 0.67354(14) 0.27227(12) 0.0256(3) Uani 1 1 d .
H8 H 0.0016 0.5981 0.2389 0.031 Uiso 1 1 calc R
C9 C 0.3685(2) 0.72628(17) 0.35246(14) 0.0355(4) Uani 1 1 d .
H9A H 0.3446 0.6580 0.3019 0.053 Uiso 1 1 calc R
H9B H 0.4564 0.7402 0.4130 0.053 Uiso 1 1 calc R
H9C H 0.3938 0.7863 0.3242 0.053 Uiso 1 1 calc R
C10 C 0.2582(3) 0.85006(19) 0.48415(15) 0.0474(5) Uani 1 1 d .
H10A H 0.1735 0.8498 0.5059 0.071 Uiso 1 1 calc R
H10B H 0.2851 0.9085 0.4541 0.071 Uiso 1 1 calc R
H10C H 0.3475 0.8621 0.5428 0.071 Uiso 1 1 calc R
C11 C 0.1762(3) 0.6096(2) 0.45407(16) 0.0476(5) Uani 1 1 d .
H11A H 0.0883 0.5997 0.4748 0.071 Uiso 1 1 calc R
H11B H 0.2697 0.6334 0.5141 0.071 Uiso 1 1 calc R
H11C H 0.1594 0.5405 0.4081 0.071 Uiso 1 1 calc R
C12 C -0.1210(3) 0.7087(3) 0.44601(17) 0.0603(7) Uani 1 1 d .
H12A H -0.0836 0.7876 0.4586 0.091 Uiso 1 1 calc R
H12B H -0.0428 0.6923 0.4907 0.091 Uiso 1 1 calc R
H12C H -0.2155 0.6828 0.4595 0.091 Uiso 1 1 calc R
C13 C -0.2328(3) 0.4895(2) 0.2926(3) 0.0681(8) Uani 1 1 d .
H13A H -0.2559 0.4495 0.2224 0.102 Uiso 1 1 calc R
H13B H -0.3260 0.4660 0.3078 0.102 Uiso 1 1 calc R
H13C H -0.1537 0.4747 0.3386 0.102 Uiso 1 1 calc R
C14 C -0.3338(2) 0.6605(2) 0.24079(17) 0.0441(5) Uani 1 1 d .
H14A H -0.3663 0.6268 0.1677 0.066 Uiso 1 1 calc R
H14B H -0.3077 0.7388 0.2556 0.066 Uiso 1 1 calc R
H14C H -0.4176 0.6275 0.2628 0.066 Uiso 1 1 calc R
C15 C -0.14752(19) 0.72871(14) 0.07928(13) 0.0267(3) Uani 1 1 d .
H15 H -0.1872 0.7696 0.1217 0.032 Uiso 1 1 calc R
C16 C -0.1304(2) 0.78188(15) -0.00330(14) 0.0350(4) Uani 1 1 d .
H16A H -0.0523 0.8568 0.0283 0.052 Uiso 1 1 calc R
H16B H -0.2288 0.7823 -0.0413 0.052 Uiso 1 1 calc R
H16C H -0.0990 0.7404 -0.0496 0.052 Uiso 1 1 calc R
C17 C -0.2706(2) 0.61127(15) 0.02872(14) 0.0320(4) Uani 1 1 d .
H17A H -0.2825 0.5768 0.0809 0.048 Uiso 1 1 calc R
H17B H -0.2391 0.5700 -0.0176 0.048 Uiso 1 1 calc R
H17C H -0.3686 0.6122 -0.0094 0.048 Uiso 1 1 calc R
C18 C 0.05766(19) 0.42457(13) 0.15169(12) 0.0230(3) Uani 1 1 d .
C19 C -0.06331(19) 0.35516(14) 0.16976(12) 0.0266(3) Uani 1 1 d .
H19 H -0.1660 0.3413 0.1306 0.032 Uiso 1 1 calc R
C20 C -0.0355(2) 0.30576(14) 0.24483(13) 0.0297(4) Uani 1 1 d .
C21 C 0.1150(2) 0.32910(14) 0.30296(13) 0.0306(4) Uani 1 1 d .
H21 H 0.1349 0.2957 0.3541 0.037 Uiso 1 1 calc R
C22 C 0.2378(2) 0.40039(15) 0.28810(13) 0.0299(4) Uani 1 1 d .
C23 C 0.20766(19) 0.44766(14) 0.21174(12) 0.0260(3) Uani 1 1 d .
H23 H 0.2906 0.4961 0.2007 0.031 Uiso 1 1 calc R
C24 C -0.1685(2) 0.22890(17) 0.26158(16) 0.0415(5) Uani 1 1 d .
H24A H -0.2653 0.2222 0.2133 0.062 Uiso 1 1 calc R
H24B H -0.1616 0.2575 0.3309 0.062 Uiso 1 1 calc R
H24C H -0.1647 0.1572 0.2515 0.062 Uiso 1 1 calc R
C25 C 0.4008(2) 0.4238(2) 0.35185(16) 0.0474(5) Uani 1 1 d .
H25A H 0.4720 0.4752 0.3312 0.071 Uiso 1 1 calc R
H25B H 0.4158 0.3559 0.3423 0.071 Uiso 1 1 calc R
H25C H 0.4206 0.4556 0.4234 0.071 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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 Si1 N1 84.65(6) . 2_565
N1 Si1 Cl1 110.48(5) . .
N1 Si1 Cl1 108.58(5) 2_565 .
N1 Si1 Si2 117.30(5) . .
N1 Si1 Si2 123.11(5) 2_565 .
Cl1 Si1 Si2 110.23(2) . .
N1 Si1 Si1 42.41(4) . 2_565
N1 Si1 Si1 42.24(4) 2_565 2_565
Cl1 Si1 Si1 116.88(3) . 2_565
Si2 Si1 Si1 132.82(3) . 2_565
C15 Si2 C1 109.94(8) . .
C15 Si2 C8 112.46(8) . .
C1 Si2 C8 110.97(8) . .
C15 Si2 Si1 102.06(5) . .
C1 Si2 Si1 119.67(6) . .
C8 Si2 Si1 101.33(5) . .
C3 Si3 C2 110.73(10) . .
C3 Si3 C4 103.70(11) . .
C2 Si3 C4 102.56(10) . .
C3 Si3 C1 113.67(9) . .
C2 Si3 C1 110.23(9) . .
C4 Si3 C1 115.27(10) . .
C7 Si4 C5 105.09(12) . .
C7 Si4 C6 103.43(11) . .
C5 Si4 C6 110.50(11) . .
C7 Si4 C1 114.95(9) . .
C5 Si4 C1 113.36(9) . .
C6 Si4 C1 109.02(9) . .
C9 Si5 C11 105.07(10) . .
C9 Si5 C10 105.23(10) . .
C11 Si5 C10 107.58(11) . .
C9 Si5 C8 112.59(8) . .
C11 Si5 C8 110.60(10) . .
C10 Si5 C8 115.12(9) . .
C13 Si6 C14 105.39(13) . .
C13 Si6 C12 106.61(14) . .
C14 Si6 C12 101.96(10) . .
C13 Si6 C8 105.58(9) . .
C14 Si6 C8 121.15(9) . .
C12 Si6 C8 115.06(10) . .
C18 N1 Si1 133.94(11) . .
C18 N1 Si1 130.65(11) . 2_565
Si1 N1 Si1 95.35(6) . 2_565
Si4 C1 Si3 110.37(9) . .
Si4 C1 Si2 114.61(9) . .
Si3 C1 Si2 123.81(9) . .
Si4 C1 H1 101.2 . .
Si3 C1 H1 101.2 . .
Si2 C1 H1 101.2 . .
Si3 C2 H2A 109.5 . .
Si3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si3 C3 H3A 109.5 . .
Si3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si3 C4 H4A 109.5 . .
Si3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si4 C5 H5A 109.5 . .
Si4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si4 C6 H6A 109.5 . .
Si4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si4 C7 H7A 109.5 . .
Si4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si5 C8 Si2 115.88(9) . .
Si5 C8 Si6 110.51(8) . .
Si2 C8 Si6 125.99(9) . .
Si5 C8 H8 99.2 . .
Si2 C8 H8 99.2 . .
Si6 C8 H8 99.2 . .
Si5 C9 H9A 109.5 . .
Si5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si5 C10 H10A 109.5 . .
Si5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si5 C11 H11A 109.5 . .
Si5 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si5 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si6 C12 H12A 109.5 . .
Si6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si6 C13 H13A 109.5 . .
Si6 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si6 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si6 C14 H14A 109.5 . .
Si6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C17 108.94(14) . .
C16 C15 Si2 113.71(12) . .
C17 C15 Si2 112.41(12) . .
C16 C15 H15 107.1 . .
C17 C15 H15 107.1 . .
Si2 C15 H15 107.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 119.28(15) . .
C23 C18 N1 121.09(14) . .
C19 C18 N1 119.59(15) . .
C18 C19 C20 120.83(16) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C21 C20 C19 118.78(16) . .
C21 C20 C24 121.28(17) . .
C19 C20 C24 119.93(17) . .
C20 C21 C22 121.40(16) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C21 C22 C23 118.98(16) . .
C21 C22 C25 120.42(16) . .
C23 C22 C25 120.58(17) . .
C18 C23 C22 120.68(15) . .
C18 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Si1 2.0909(6) .
Si1 N1 1.7479(14) .
Si1 N1 1.7536(13) 2_565
Si1 Si2 2.4676(6) .
Si1 Si1 2.5889(8) 2_565
Si2 C15 1.8969(17) .
Si2 C1 1.9178(17) .
Si2 C8 1.9181(17) .
Si3 C3 1.867(2) .
Si3 C2 1.873(2) .
Si3 C4 1.889(2) .
Si3 C1 1.9163(18) .
Si4 C7 1.872(2) .
Si4 C5 1.875(2) .
Si4 C6 1.883(2) .
Si4 C1 1.9104(18) .
Si5 C9 1.877(2) .
Si5 C11 1.878(2) .
Si5 C10 1.880(2) .
Si5 C8 1.9077(17) .
Si6 C13 1.869(3) .
Si6 C14 1.874(2) .
Si6 C12 1.882(2) .
Si6 C8 1.9262(17) .
N1 C18 1.425(2) .
N1 Si1 1.7536(13) 2_565
C1 H1 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
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 H8 1.0000 .
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 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.537(2) .
C15 C17 1.539(2) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.389(2) .
C18 C19 1.394(2) .
C19 C20 1.398(2) .
C19 H19 0.9500 .
C20 C21 1.385(3) .
C20 C24 1.511(2) .
C21 C22 1.392(2) .
C21 H21 0.9500 .
C22 C23 1.396(2) .
C22 C25 1.510(3) .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
