#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208419.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_7208419
loop_
_publ_author_name
'Yu, Zhipeng'
'Duan, Yaya'
'Cheng, Longhuai'
'Han, Zhili'
'Zheng, Zheng'
'Zhou, Hongping'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 Aggregation induced emission in the rotatable molecules: the essential
 role of molecular interaction
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              16927
_journal_paper_doi               10.1039/c2jm32405a
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C33 H45 N6'
_chemical_formula_weight         525.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.714(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   20.005(5)
_cell_length_b                   7.828(5)
_cell_length_c                   20.366(5)
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.58
_cell_volume                     3111(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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     0.71069
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21359
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0533
_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)+(0.0780P)²+2.0204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                3584
_reflns_number_total             5487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm32405a.txt
_cod_data_source_block           cc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7208419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.64643(8) 0.5464(2) 0.01249(8) 0.0541(5) Uani 1 1 d . . .
C27 C 0.71276(9) 0.5514(2) 0.00429(9) 0.0455(5) Uani 1 1 d . . .
N6 N 0.96929(8) 0.4845(2) 0.01054(9) 0.0562(5) Uani 1 1 d . . .
C24 C 0.84952(9) 0.5578(3) -0.01378(10) 0.0492(5) Uani 1 1 d . . .
C26 C 0.76480(9) 0.4509(3) 0.04443(10) 0.0494(5) Uani 1 1 d . . .
H26 H 0.7543 0.3813 0.0778 0.059 Uiso 1 1 calc R . .
N3 N 0.51430(9) 1.0095(2) 0.15622(10) 0.0642(5) Uani 1 1 d . . .
C5 C 0.83645(11) 1.0443(3) 0.16120(12) 0.0608(6) Uani 1 1 d . A .
C28 C 0.73174(10) 0.6552(3) -0.04459(10) 0.0531(5) Uani 1 1 d . . .
H28 H 0.6990 0.7235 -0.0719 0.064 Uiso 1 1 calc R . .
C25 C 0.83079(10) 0.4546(3) 0.03499(10) 0.0503(5) Uani 1 1 d . . .
H25 H 0.8639 0.3863 0.0619 0.060 Uiso 1 1 calc R . .
C29 C 0.79822(10) 0.6574(3) -0.05275(10) 0.0540(5) Uani 1 1 d . . .
H29 H 0.8092 0.7282 -0.0855 0.065 Uiso 1 1 calc R . .
C23 C 0.91885(10) 0.5659(3) -0.02486(11) 0.0534(5) Uani 1 1 d . . .
H23 H 0.9268 0.6342 -0.0597 0.064 Uiso 1 1 calc R . .
C8 C 0.69632(10) 1.0579(3) 0.16755(11) 0.0539(5) Uani 1 1 d . . .
C16 C 0.25983(10) 0.9431(3) 0.15192(11) 0.0561(5) Uani 1 1 d . . .
N4 N 0.19440(9) 0.9437(3) 0.16294(10) 0.0754(6) Uani 1 1 d . . .
C13 C 0.39473(10) 0.9410(3) 0.12984(11) 0.0539(5) Uani 1 1 d . . .
C6 C 0.81313(11) 1.1564(3) 0.20485(11) 0.0614(6) Uani 1 1 d . . .
H6 H 0.8441 1.2293 0.2320 0.074 Uiso 1 1 calc R . .
N2 N 0.57667(9) 0.9824(2) 0.13638(10) 0.0655(5) Uani 1 1 d . . .
C9 C 0.71896(11) 0.9509(3) 0.12239(12) 0.0612(6) Uani 1 1 d . A .
H9 H 0.6873 0.8832 0.0935 0.073 Uiso 1 1 calc R . .
N1 N 0.90439(10) 1.0343(3) 0.15910(13) 0.0896(7) Uani 1 1 d . . .
C18 C 0.37897(11) 1.0283(3) 0.18397(11) 0.0592(6) Uani 1 1 d . . .
H18 H 0.4135 1.0871 0.2134 0.071 Uiso 1 1 calc R . .
C7 C 0.74542(11) 1.1608(3) 0.20842(11) 0.0605(6) Uani 1 1 d . . .
H7 H 0.7319 1.2344 0.2389 0.073 Uiso 1 1 calc R . .
C30 C 0.62512(10) 0.4340(3) 0.06105(10) 0.0545(5) Uani 1 1 d . . .
H30A H 0.6521 0.3299 0.0652 0.065 Uiso 1 1 calc R . .
H30B H 0.5774 0.4030 0.0444 0.065 Uiso 1 1 calc R . .
C11 C 0.62595(11) 1.0638(3) 0.17448(12) 0.0590(6) Uani 1 1 d . . .
H11 H 0.6158 1.1309 0.2087 0.071 Uiso 1 1 calc R . .
C12 C 0.46376(11) 0.9354(3) 0.11791(12) 0.0607(6) Uani 1 1 d . . .
H12 H 0.4713 0.8754 0.0808 0.073 Uiso 1 1 calc R . .
C32 C 0.59369(10) 0.6574(3) -0.02630(11) 0.0595(6) Uani 1 1 d . . .
H32A H 0.6143 0.7658 -0.0337 0.071 Uiso 1 1 calc R . .
H32B H 0.5595 0.6796 -0.0002 0.071 Uiso 1 1 calc R . .
C17 C 0.31354(11) 1.0298(3) 0.19506(11) 0.0596(6) Uani 1 1 d . . .
H17 H 0.3048 1.0893 0.2318 0.072 Uiso 1 1 calc R . .
C14 C 0.34130(11) 0.8563(3) 0.08741(11) 0.0612(6) Uani 1 1 d . . .
H14 H 0.3502 0.7976 0.0506 0.073 Uiso 1 1 calc R . .
C15 C 0.27566(11) 0.8556(3) 0.09768(11) 0.0602(6) Uani 1 1 d . . .
H15 H 0.2415 0.7961 0.0682 0.072 Uiso 1 1 calc R . .
C10 C 0.78664(11) 0.9424(3) 0.11928(12) 0.0656(6) Uani 1 1 d . . .
H10 H 0.7999 0.8679 0.0889 0.079 Uiso 1 1 calc R A .
C31 C 0.63327(13) 0.5145(3) 0.12965(12) 0.0705(7) Uani 1 1 d . . .
H31A H 0.6810 0.5346 0.1484 0.106 Uiso 1 1 calc R . .
H31B H 0.6151 0.4391 0.1586 0.106 Uiso 1 1 calc R . .
H31C H 0.6089 0.6209 0.1256 0.106 Uiso 1 1 calc R . .
C21 C 0.14041(12) 0.8373(3) 0.12305(13) 0.0731(7) Uani 1 1 d . . .
H21A H 0.1070 0.8122 0.1497 0.088 Uiso 1 1 calc R . .
H21B H 0.1604 0.7297 0.1134 0.088 Uiso 1 1 calc R . .
C33 C 0.55888(12) 0.5829(4) -0.09337(12) 0.0744(7) Uani 1 1 d . . .
H33A H 0.5924 0.5608 -0.1196 0.112 Uiso 1 1 calc R . .
H33B H 0.5255 0.6625 -0.1169 0.112 Uiso 1 1 calc R . .
H33C H 0.5365 0.4781 -0.0864 0.112 Uiso 1 1 calc R . .
C3 C 0.93058(13) 0.9028(4) 0.12091(14) 0.0814(8) Uani 1 1 d . A .
H3A H 0.9732 0.9425 0.1110 0.098 Uiso 1 1 calc R . .
H3B H 0.8981 0.8865 0.0784 0.098 Uiso 1 1 calc R . .
C22 C 0.10416(13) 0.9166(4) 0.05787(15) 0.0860(8) Uani 1 1 d . . .
H22A H 0.0828 1.0212 0.0669 0.129 Uiso 1 1 calc R . .
H22B H 0.0699 0.8393 0.0344 0.129 Uiso 1 1 calc R . .
H22C H 0.1367 0.9402 0.0307 0.129 Uiso 1 1 calc R . .
C4 C 0.94308(17) 0.7337(4) 0.15637(16) 0.1029(10) Uani 1 1 d . . .
H4A H 0.9736 0.7491 0.1994 0.154 Uiso 1 1 calc R A .
H4B H 0.9632 0.6560 0.1298 0.154 Uiso 1 1 calc R . .
H4C H 0.9004 0.6879 0.1626 0.154 Uiso 1 1 calc R . .
C50 C 0.9580(2) 1.1164(7) 0.2131(3) 0.0725(16) Uani 0.660(13) 1 d P A 1
H50A H 0.9981 1.0435 0.2241 0.087 Uiso 0.660(13) 1 calc PR A 1
H50B H 0.9403 1.1310 0.2535 0.087 Uiso 0.660(13) 1 calc PR A 1
C51 C 0.9773(3) 1.2860(9) 0.1895(3) 0.097(2) Uani 0.660(13) 1 d P A 1
H51A H 0.9914 1.2722 0.1477 0.146 Uiso 0.660(13) 1 calc PR A 1
H51B H 1.0144 1.3335 0.2226 0.146 Uiso 0.660(13) 1 calc PR A 1
H51C H 0.9386 1.3615 0.1830 0.146 Uiso 0.660(13) 1 calc PR A 1
C51' C 0.9902(8) 1.1267(14) 0.2436(7) 0.095(4) Uani 0.340(13) 1 d PU A 2
H51D H 0.9590 1.0983 0.2716 0.142 Uiso 0.340(13) 1 calc PR A 2
H51E H 1.0215 1.2132 0.2653 0.142 Uiso 0.340(13) 1 calc PR A 2
H51F H 1.0155 1.0266 0.2365 0.142 Uiso 0.340(13) 1 calc PR A 2
C50' C 0.9512(6) 1.1913(19) 0.1780(6) 0.083(4) Uani 0.340(13) 1 d P A 2
H50C H 0.9803 1.2109 0.1464 0.100 Uiso 0.340(13) 1 calc PR A 2
H50D H 0.9256 1.2941 0.1827 0.100 Uiso 0.340(13) 1 calc PR A 2
C20 C 0.1755(2) 1.0080(4) 0.27339(18) 0.1181(12) Uani 1 1 d . . .
H20A H 0.1478 0.9068 0.2698 0.177 Uiso 1 1 calc R . .
H20B H 0.1585 1.0911 0.3004 0.177 Uiso 1 1 calc R . .
H20C H 0.2221 0.9801 0.2941 0.177 Uiso 1 1 calc R . .
C2 C 0.17238(14) 1.0773(4) 0.20716(14) 0.0842(8) Uani 1 1 d . . .
H2C H 0.2022 1.1760 0.2104 0.101 Uiso 1 1 calc R . .
H2D H 0.1260 1.1139 0.1875 0.101 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'
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
C27 N5 C32 121.35(17) .
C27 N5 C30 122.33(16) .
C32 N5 C30 116.31(16) .
N5 C27 C28 121.53(17) .
N5 C27 C26 121.48(18) .
C28 C27 C26 116.98(17) .
C23 N6 N6 112.1(2) 3_765
C29 C24 C25 116.83(17) .
C29 C24 C23 119.76(19) .
C25 C24 C23 123.40(19) .
C25 C26 C27 121.00(18) .
C25 C26 H26 119.5 .
C27 C26 H26 119.5 .
C12 N3 N2 113.0(2) .
N1 C5 C6 121.8(2) .
N1 C5 C10 121.5(2) .
C6 C5 C10 116.7(2) .
C29 C28 C27 120.90(19) .
C29 C28 H28 119.5 .
C27 C28 H28 119.5 .
C26 C25 C24 121.91(19) .
C26 C25 H25 119.0 .
C24 C25 H25 119.0 .
C28 C29 C24 122.37(19) .
C28 C29 H29 118.8 .
C24 C29 H29 118.8 .
N6 C23 C24 123.6(2) .
N6 C23 H23 118.2 .
C24 C23 H23 118.2 .
C9 C8 C7 116.94(19) .
C9 C8 C11 123.3(2) .
C7 C8 C11 119.7(2) .
N4 C16 C15 121.39(19) .
N4 C16 C17 121.39(19) .
C15 C16 C17 117.21(19) .
C16 N4 C21 121.40(19) .
C16 N4 C2 120.86(19) .
C21 N4 C2 116.76(19) .
C14 C13 C18 116.79(19) .
C14 C13 C12 120.8(2) .
C18 C13 C12 122.4(2) .
C7 C6 C5 121.3(2) .
C7 C6 H6 119.3 .
C5 C6 H6 119.3 .
C11 N2 N3 111.3(2) .
C10 C9 C8 121.9(2) .
C10 C9 H9 119.1 .
C8 C9 H9 119.1 .
C5 N1 C3 122.2(2) .
C5 N1 C50 120.3(2) .
C3 N1 C50 114.3(2) .
C5 N1 C50' 119.9(4) .
C3 N1 C50' 115.3(4) .
C50 N1 C50' 34.8(4) .
C17 C18 C13 121.6(2) .
C17 C18 H18 119.2 .
C13 C18 H18 119.2 .
C6 C7 C8 121.8(2) .
C6 C7 H7 119.1 .
C8 C7 H7 119.1 .
N5 C30 C31 112.86(19) .
N5 C30 H30A 109.0 .
C31 C30 H30A 109.0 .
N5 C30 H30B 109.0 .
C31 C30 H30B 109.0 .
H30A C30 H30B 107.8 .
N2 C11 C8 124.1(2) .
N2 C11 H11 118.0 .
C8 C11 H11 118.0 .
N3 C12 C13 122.7(2) .
N3 C12 H12 118.7 .
C13 C12 H12 118.7 .
N5 C32 C33 113.30(19) .
N5 C32 H32A 108.9 .
C33 C32 H32A 108.9 .
N5 C32 H32B 108.9 .
C33 C32 H32B 108.9 .
H32A C32 H32B 107.7 .
C18 C17 C16 121.2(2) .
C18 C17 H17 119.4 .
C16 C17 H17 119.4 .
C15 C14 C13 122.6(2) .
C15 C14 H14 118.7 .
C13 C14 H14 118.7 .
C14 C15 C16 120.7(2) .
C14 C15 H15 119.7 .
C16 C15 H15 119.7 .
C9 C10 C5 121.2(2) .
C9 C10 H10 119.4 .
C5 C10 H10 119.4 .
C30 C31 H31A 109.5 .
C30 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C30 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
N4 C21 C22 114.2(2) .
N4 C21 H21A 108.7 .
C22 C21 H21A 108.7 .
N4 C21 H21B 108.7 .
C22 C21 H21B 108.7 .
H21A C21 H21B 107.6 .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
N1 C3 C4 114.1(2) .
N1 C3 H3A 108.7 .
C4 C3 H3A 108.7 .
N1 C3 H3B 108.7 .
C4 C3 H3B 108.7 .
H3A C3 H3B 107.6 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
N1 C50 C51 109.8(6) .
N1 C50 H50A 109.7 .
C51 C50 H50A 109.7 .
N1 C50 H50B 109.7 .
C51 C50 H50B 109.7 .
H50A C50 H50B 108.2 .
C50' C51' H51D 109.5 .
C50' C51' H51E 109.5 .
H51D C51' H51E 109.5 .
C50' C51' H51F 109.5 .
H51D C51' H51F 109.5 .
H51E C51' H51F 109.5 .
C51' C50' N1 97.1(11) .
C51' C50' H50C 112.3 .
N1 C50' H50C 112.3 .
C51' C50' H50D 112.3 .
N1 C50' H50D 112.3 .
H50C C50' H50D 109.9 .
C2 C20 H20A 109.5 .
C2 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C2 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C20 C2 N4 109.9(3) .
C20 C2 H2C 109.7 .
N4 C2 H2C 109.7 .
C20 C2 H2D 109.7 .
N4 C2 H2D 109.7 .
H2C C2 H2D 108.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 C27 1.374(2) .
N5 C32 1.458(3) .
N5 C30 1.456(3) .
C27 C28 1.401(3) .
C27 C26 1.413(3) .
N6 C23 1.274(3) .
N6 N6 1.409(3) 3_765
C24 C29 1.390(3) .
C24 C25 1.394(3) .
C24 C23 1.455(3) .
C26 C25 1.376(3) .
C26 H26 0.9300 .
N3 C12 1.272(3) .
N3 N2 1.409(2) .
C5 N1 1.372(3) .
C5 C6 1.400(3) .
C5 C10 1.408(3) .
C28 C29 1.376(3) .
C28 H28 0.9300 .
C25 H25 0.9300 .
C29 H29 0.9300 .
C23 H23 0.9300 .
C8 C9 1.392(3) .
C8 C7 1.395(3) .
C8 C11 1.446(3) .
C16 N4 1.376(3) .
C16 C15 1.394(3) .
C16 C17 1.404(3) .
N4 C21 1.461(3) .
N4 C2 1.508(3) .
C13 C14 1.386(3) .
C13 C18 1.391(3) .
C13 C12 1.455(3) .
C6 C7 1.373(3) .
C6 H6 0.9300 .
N2 C11 1.282(3) .
C9 C10 1.371(3) .
C9 H9 0.9300 .
N1 C3 1.456(3) .
N1 C50 1.501(6) .
N1 C50' 1.542(16) .
C18 C17 1.376(3) .
C18 H18 0.9300 .
C7 H7 0.9300 .
C30 C31 1.508(3) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C32 C33 1.507(3) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C17 H17 0.9300 .
C14 C15 1.374(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C10 H10 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C21 C22 1.500(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C3 C4 1.502(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C50 C51 1.492(9) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C51' C50' 1.481(19) .
C51' H51D 0.9600 .
C51' H51E 0.9600 .
C51' H51F 0.9600 .
C50' H50C 0.9700 .
C50' H50D 0.9700 .
C20 C2 1.442(4) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C2 H2C 0.9700 .
C2 H2D 0.9700 .
