#------------------------------------------------------------------------------
#$Date: 2023-12-12 14:54:19 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/63/7156323.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_7156323
loop_
_publ_author_name
'Huang, Li'
'Cao, Ying-Juan'
'Sun, Xiang-Ying'
'Liu, Bin'
'Shen, Jiang-Shan'
_publ_section_title
;
 Diverse applications of TMB-based sensing probes.
;
_journal_issue                   31
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5667
_journal_page_last               5676
_journal_paper_doi               10.1039/c8ob01364k
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         'C30 H28 N2'
_chemical_formula_sum            'C30 H28 N2'
_chemical_formula_weight         416.54
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.514(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   15.8276(7)
_cell_length_b                   16.5142(7)
_cell_length_c                   15.0083(8)
_cell_measurement_reflns_used    2197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9270
_cell_measurement_theta_min      3.1010
_cell_volume                     3569.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12282
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9960
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0680P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                3417
_reflns_number_total             6470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ob01364k2.cif
_cod_data_source_block           exp_4209
_cod_depositor_comments          'Adding full bibliography for 7156323.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7156323
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
N3 N 0.71810(13) 0.60725(11) 0.82381(13) 0.0551(6) Uani 1 1 d .
N2 N 0.22638(13) 0.73493(13) 0.17827(14) 0.0610(6) Uani 1 1 d .
N1 N 0.70843(13) 0.89473(12) 0.82524(14) 0.0583(6) Uani 1 1 d .
C41 C 0.53207(14) 0.51639(13) 0.54879(15) 0.0473(6) Uani 1 1 d .
C8 C 0.64777(15) 0.86479(13) 0.73156(16) 0.0463(6) Uani 1 1 d .
C16 C 0.44061(14) 0.79373(13) 0.45173(16) 0.0463(6) Uani 1 1 d .
C11 C 0.51390(14) 0.81632(13) 0.54904(16) 0.0464(6) Uani 1 1 d .
C12 C 0.51452(15) 0.78637(14) 0.63572(17) 0.0498(6) Uani 1 1 d .
H12 H 0.4693 0.7490 0.6322 0.060 Uiso 1 1 calc R
C13 C 0.57914(15) 0.80945(13) 0.72678(16) 0.0475(6) Uani 1 1 d .
C9 C 0.65150(15) 0.89542(14) 0.64675(17) 0.0499(6) Uani 1 1 d .
C10 C 0.58461(15) 0.87004(14) 0.55726(16) 0.0512(6) Uani 1 1 d .
H10 H 0.5870 0.8897 0.5003 0.061 Uiso 1 1 calc R
C21 C 0.39312(14) 0.72079(14) 0.43679(16) 0.0505(6) Uani 1 1 d .
H21 H 0.4098 0.6841 0.4883 0.061 Uiso 1 1 calc R
C31 C 0.84473(15) 0.59090(13) 0.98166(15) 0.0476(6) Uani 1 1 d .
C39 C 0.66158(15) 0.60324(13) 0.64779(17) 0.0521(6) Uani 1 1 d .
C37 C 0.77983(15) 0.56323(14) 0.88402(16) 0.0521(6) Uani 1 1 d .
H37 H 0.7849 0.5102 0.8660 0.063 Uiso 1 1 calc R
C17 C 0.41541(15) 0.84619(13) 0.37279(16) 0.0519(6) Uani 1 1 d .
H17 H 0.4446 0.8963 0.3820 0.062 Uiso 1 1 calc R
C24 C 0.24304(16) 0.70867(14) 0.10891(18) 0.0552(7) Uani 1 1 d .
H24 H 0.3047 0.7000 0.1199 0.066 Uiso 1 1 calc R
C20 C 0.32182(15) 0.70088(14) 0.34785(17) 0.0518(6) Uani 1 1 d .
C43 C 0.58733(16) 0.51991(14) 0.72660(17) 0.0543(6) Uani 1 1 d .
C38 C 0.65628(15) 0.57485(13) 0.73213(16) 0.0486(6) Uani 1 1 d .
C40 C 0.60049(15) 0.57274(13) 0.55774(16) 0.0540(7) Uani 1 1 d .
H40 H 0.6055 0.5906 0.5014 0.065 Uiso 1 1 calc R
C19 C 0.30148(14) 0.75357(15) 0.26942(16) 0.0527(6) Uani 1 1 d .
C18 C 0.34829(16) 0.82686(14) 0.28034(16) 0.0531(6) Uani 1 1 d .
C42 C 0.52672(15) 0.49217(14) 0.63467(17) 0.0566(7) Uani 1 1 d .
H42 H 0.4805 0.4557 0.6307 0.068 Uiso 1 1 calc R
C25 C 0.17092(16) 0.69084(13) 0.01145(17) 0.0494(6) Uani 1 1 d .
C30 C 0.07798(16) 0.69699(14) -0.00823(17) 0.0554(7) Uani 1 1 d .
H30 H 0.0603 0.7108 0.0416 0.067 Uiso 1 1 calc R
C1 C 0.85991(17) 0.90505(14) 0.95589(17) 0.0555(7) Uani 1 1 d .
C7 C 0.79070(17) 0.87366(14) 0.86115(17) 0.0589(7) Uani 1 1 d .
H7 H 0.8102 0.8363 0.8272 0.071 Uiso 1 1 calc R
C32 C 0.83874(16) 0.66780(14) 1.01477(17) 0.0578(7) Uani 1 1 d .
H32 H 0.7925 0.7029 0.9749 0.069 Uiso 1 1 calc R
C15 C 0.57547(17) 0.77579(16) 0.81813(16) 0.0654(7) Uani 1 1 d .
H15A H 0.6228 0.7354 0.8458 0.098 Uiso 1 1 calc R
H15B H 0.5157 0.7519 0.8023 0.098 Uiso 1 1 calc R
H15C H 0.5856 0.8186 0.8647 0.098 Uiso 1 1 calc R
C29 C 0.01115(17) 0.68283(14) -0.10143(18) 0.0617(7) Uani 1 1 d .
H29 H -0.0515 0.6864 -0.1141 0.074 Uiso 1 1 calc R
C14 C 0.72427(17) 0.95496(16) 0.64907(17) 0.0669(7) Uani 1 1 d .
H14A H 0.7338 0.9946 0.6992 0.100 Uiso 1 1 calc R
H14B H 0.7041 0.9815 0.5867 0.100 Uiso 1 1 calc R
H14C H 0.7814 0.9269 0.6628 0.100 Uiso 1 1 calc R
C28 C 0.0371(2) 0.66347(15) -0.17535(19) 0.0644(8) Uani 1 1 d .
H28 H -0.0080 0.6548 -0.2384 0.077 Uiso 1 1 calc R
C36 C 0.91313(16) 0.53991(15) 1.04147(17) 0.0600(7) Uani 1 1 d .
H36 H 0.9178 0.4879 1.0202 0.072 Uiso 1 1 calc R
C26 C 0.19561(18) 0.67002(16) -0.06354(19) 0.0679(8) Uani 1 1 d .
H26 H 0.2581 0.6648 -0.0509 0.081 Uiso 1 1 calc R
C5 C 1.01662(18) 0.90981(18) 1.0752(2) 0.0725(8) Uani 1 1 d .
H5 H 1.0776 0.8916 1.0975 0.087 Uiso 1 1 calc R
C4 C 0.9937(2) 0.96571(19) 1.12714(19) 0.0738(9) Uani 1 1 d .
H4 H 1.0391 0.9867 1.1845 0.089 Uiso 1 1 calc R
C44 C 0.73307(18) 0.66514(15) 0.65254(18) 0.0752(8) Uani 1 1 d .
H44A H 0.7332 0.7086 0.6951 0.113 Uiso 1 1 calc R
H44B H 0.7184 0.6861 0.5881 0.113 Uiso 1 1 calc R
H44C H 0.7933 0.6403 0.6775 0.113 Uiso 1 1 calc R
C23 C 0.26657(18) 0.62483(15) 0.33697(19) 0.0742(8) Uani 1 1 d .
H23A H 0.2768 0.5889 0.2921 0.111 Uiso 1 1 calc R
H23B H 0.2018 0.6380 0.3122 0.111 Uiso 1 1 calc R
H23C H 0.2858 0.5989 0.3996 0.111 Uiso 1 1 calc R
C6 C 0.94986(18) 0.87981(16) 0.98925(18) 0.0692(8) Uani 1 1 d .
H6 H 0.9663 0.8418 0.9535 0.083 Uiso 1 1 calc R
C2 C 0.83636(18) 0.96065(17) 1.00967(18) 0.0670(8) Uani 1 1 d .
H2 H 0.7751 0.9777 0.9884 0.080 Uiso 1 1 calc R
C34 C 0.96906(18) 0.64127(18) 1.16468(18) 0.0711(8) Uani 1 1 d .
H34 H 1.0113 0.6584 1.2261 0.085 Uiso 1 1 calc R
C35 C 0.97535(18) 0.56522(17) 1.13323(18) 0.0689(8) Uani 1 1 d .
H35 H 1.0215 0.5302 1.1734 0.083 Uiso 1 1 calc R
C22 C 0.32636(19) 0.88489(16) 0.19633(17) 0.0733(8) Uani 1 1 d .
H22A H 0.3551 0.9362 0.2208 0.110 Uiso 1 1 calc R
H22B H 0.2603 0.8919 0.1632 0.110 Uiso 1 1 calc R
H22C H 0.3497 0.8636 0.1514 0.110 Uiso 1 1 calc R
C45 C 0.57718(19) 0.49000(18) 0.81651(18) 0.0802(9) Uani 1 1 d .
H45A H 0.6243 0.4504 0.8493 0.120 Uiso 1 1 calc R
H45B H 0.5170 0.4660 0.7977 0.120 Uiso 1 1 calc R
H45C H 0.5838 0.5346 0.8599 0.120 Uiso 1 1 calc R
C33 C 0.90020(18) 0.69303(16) 1.10576(18) 0.0695(8) Uani 1 1 d .
H33 H 0.8954 0.7448 1.1276 0.083 Uiso 1 1 calc R
C27 C 0.1290(2) 0.65682(17) -0.15686(19) 0.0779(9) Uani 1 1 d .
H27 H 0.1464 0.6435 -0.2071 0.094 Uiso 1 1 calc R
C3 C 0.9038(2) 0.99139(18) 1.09563(19) 0.0816(9) Uani 1 1 d .
H3 H 0.8880 1.0294 1.1318 0.098 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'
O O 0.0106 0.0060 '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
C37 N3 C38 119.9(2) .
C24 N2 C19 119.6(2) .
C7 N1 C8 119.4(2) .
C42 C41 C40 116.7(2) .
C42 C41 C41 121.9(3) 3_666
C40 C41 C41 121.5(3) 3_666
C9 C8 C13 121.12(19) .
C9 C8 N1 120.6(2) .
C13 C8 N1 118.0(2) .
C21 C16 C17 117.39(19) .
C21 C16 C11 121.7(2) .
C17 C16 C11 120.9(2) .
C12 C11 C10 116.80(19) .
C12 C11 C16 122.0(2) .
C10 C11 C16 121.2(2) .
C13 C12 C11 123.0(2) .
C13 C12 H12 118.5 .
C11 C12 H12 118.5 .
C12 C13 C8 118.2(2) .
C12 C13 C15 120.6(2) .
C8 C13 C15 121.2(2) .
C10 C9 C8 118.1(2) .
C10 C9 C14 119.3(2) .
C8 C9 C14 122.6(2) .
C9 C10 C11 122.8(2) .
C9 C10 H10 118.6 .
C11 C10 H10 118.6 .
C20 C21 C16 122.2(2) .
C20 C21 H21 118.9 .
C16 C21 H21 118.9 .
C36 C31 C32 118.8(2) .
C36 C31 C37 119.8(2) .
C32 C31 C37 121.4(2) .
C38 C39 C40 119.0(2) .
C38 C39 C44 121.1(2) .
C40 C39 C44 119.9(2) .
N3 C37 C31 123.5(2) .
N3 C37 H37 118.2 .
C31 C37 H37 118.2 .
C16 C17 C18 122.6(2) .
C16 C17 H17 118.7 .
C18 C17 H17 118.7 .
N2 C24 C25 123.7(2) .
N2 C24 H24 118.2 .
C25 C24 H24 118.2 .
C21 C20 C19 118.6(2) .
C21 C20 C23 120.6(2) .
C19 C20 C23 120.8(2) .
C42 C43 C38 118.3(2) .
C42 C43 C45 119.6(2) .
C38 C43 C45 122.1(2) .
C39 C38 C43 120.6(2) .
C39 C38 N3 118.6(2) .
C43 C38 N3 120.7(2) .
C39 C40 C41 122.4(2) .
C39 C40 H40 118.8 .
C41 C40 H40 118.8 .
C18 C19 C20 121.28(19) .
C18 C19 N2 119.5(2) .
C20 C19 N2 119.1(2) .
C17 C18 C19 117.8(2) .
C17 C18 C22 120.3(2) .
C19 C18 C22 121.9(2) .
C41 C42 C43 123.0(2) .
C41 C42 H42 118.5 .
C43 C42 H42 118.5 .
C26 C25 C30 118.8(2) .
C26 C25 C24 119.9(2) .
C30 C25 C24 121.3(2) .
C25 C30 C29 120.4(2) .
C25 C30 H30 119.8 .
C29 C30 H30 119.8 .
C6 C1 C2 119.0(2) .
C6 C1 C7 119.2(3) .
C2 C1 C7 121.7(2) .
N1 C7 C1 123.1(3) .
N1 C7 H7 118.5 .
C1 C7 H7 118.5 .
C33 C32 C31 120.7(2) .
C33 C32 H32 119.6 .
C31 C32 H32 119.6 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C28 C29 C30 119.9(2) .
C28 C29 H29 120.0 .
C30 C29 H29 120.0 .
C9 C14 H14A 109.5 .
C9 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C9 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C27 C28 C29 120.3(2) .
C27 C28 H28 119.8 .
C29 C28 H28 119.8 .
C31 C36 C35 120.6(2) .
C31 C36 H36 119.7 .
C35 C36 H36 119.7 .
C25 C26 C27 120.9(2) .
C25 C26 H26 119.6 .
C27 C26 H26 119.6 .
C4 C5 C6 120.0(3) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
C5 C4 C3 120.2(3) .
C5 C4 H4 119.9 .
C3 C4 H4 119.9 .
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 .
C20 C23 H23A 109.5 .
C20 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C20 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C1 C6 C5 120.9(3) .
C1 C6 H6 119.6 .
C5 C6 H6 119.6 .
C1 C2 C3 120.0(3) .
C1 C2 H2 120.0 .
C3 C2 H2 120.0 .
C35 C34 C33 120.1(2) .
C35 C34 H34 119.9 .
C33 C34 H34 119.9 .
C34 C35 C36 120.0(2) .
C34 C35 H35 120.0 .
C36 C35 H35 120.0 .
C18 C22 H22A 109.5 .
C18 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C18 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C43 C45 H45A 109.5 .
C43 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C43 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C32 C33 C34 119.7(2) .
C32 C33 H33 120.2 .
C34 C33 H33 120.2 .
C28 C27 C26 119.7(3) .
C28 C27 H27 120.2 .
C26 C27 H27 120.2 .
C4 C3 C2 119.9(3) .
C4 C3 H3 120.1 .
C2 C3 H3 120.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N3 C37 1.252(3) .
N3 C38 1.421(2) .
N2 C24 1.253(3) .
N2 C19 1.425(3) .
N1 C7 1.235(3) .
N1 C8 1.422(3) .
C41 C42 1.385(3) .
C41 C40 1.391(3) .
C41 C41 1.495(4) 3_666
C8 C9 1.393(3) .
C8 C13 1.398(3) .
C16 C21 1.388(3) .
C16 C17 1.386(3) .
C16 C11 1.487(3) .
C11 C12 1.388(3) .
C11 C10 1.393(3) .
C12 C13 1.378(3) .
C12 H12 0.9300 .
C13 C15 1.503(3) .
C9 C10 1.386(3) .
C9 C14 1.504(3) .
C10 H10 0.9300 .
C21 C20 1.383(3) .
C21 H21 0.9300 .
C31 C36 1.371(3) .
C31 C32 1.381(3) .
C31 C37 1.470(3) .
C39 C38 1.385(3) .
C39 C40 1.390(3) .
C39 C44 1.504(3) .
C37 H37 0.9300 .
C17 C18 1.390(3) .
C17 H17 0.9300 .
C24 C25 1.464(3) .
C24 H24 0.9300 .
C20 C19 1.390(3) .
C20 C23 1.500(3) .
C43 C42 1.391(3) .
C43 C38 1.395(3) .
C43 C45 1.507(3) .
C40 H40 0.9300 .
C19 C18 1.393(3) .
C18 C22 1.505(3) .
C42 H42 0.9300 .
C25 C26 1.379(3) .
C25 C30 1.379(3) .
C30 C29 1.379(3) .
C30 H30 0.9300 .
C1 C6 1.364(3) .
C1 C2 1.372(3) .
C1 C7 1.483(3) .
C7 H7 0.9300 .
C32 C33 1.372(3) .
C32 H32 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C29 C28 1.371(4) .
C29 H29 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C28 C27 1.367(4) .
C28 H28 0.9300 .
C36 C35 1.384(3) .
C36 H36 0.9300 .
C26 C27 1.377(3) .
C26 H26 0.9300 .
C5 C4 1.352(4) .
C5 C6 1.376(3) .
C5 H5 0.9300 .
C4 C3 1.367(4) .
C4 H4 0.9300 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C6 H6 0.9300 .
C2 C3 1.385(3) .
C2 H2 0.9300 .
C34 C35 1.360(3) .
C34 C33 1.379(3) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C33 H33 0.9300 .
C27 H27 0.9300 .
C3 H3 0.9300 .
