#------------------------------------------------------------------------------
#$Date: 2019-11-15 12:47:43 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235141.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_7235141
loop_
_publ_author_name
'Lili Wang'
'Yuanyuan Li'
'Xuejiao You'
'Kui Xu'
'Qi Feng'
'Jinmin Wang'
'Yuanyuan Liu'
'Kai Li'
'Hongwei Hou'
_publ_section_title
;
 An erasable photo-patterning material based on a specially designed
 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone
 aggregation-induced emission (AIE) molecule
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              65
_journal_page_last               72
_journal_paper_doi               10.1039/C6TC03791G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C33 H25 N O'
_chemical_formula_weight         451.54
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 121.942(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   56.337(8)
_cell_length_b                   5.7057(9)
_cell_length_c                   36.189(5)
_cell_measurement_reflns_used    6735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.74
_cell_volume                     9871(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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            34177
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.561
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Strip
_exptl_crystal_F_000             3808
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+37.2850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2539
_reflns_number_gt                6480
_reflns_number_total             8190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-65.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9871(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7235141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.73182(9) 0.4345(8) 0.79794(15) 0.0612(11) Uani 1 1 d . . .
C2 C 0.70672(10) 0.4852(10) 0.75959(17) 0.0762(14) Uani 1 1 d . . .
H2A H 0.6973 0.6234 0.7573 0.091 Uiso 1 1 calc R . .
C3 C 0.69588(10) 0.3321(11) 0.72522(17) 0.0803(15) Uani 1 1 d . . .
H3A H 0.6789 0.3657 0.6998 0.096 Uiso 1 1 calc R . .
C4 C 0.70985(10) 0.1304(11) 0.72806(17) 0.0825(15) Uani 1 1 d . . .
H4A H 0.7027 0.0303 0.7042 0.099 Uiso 1 1 calc R . .
C5 C 0.73452(10) 0.0745(9) 0.76608(15) 0.0726(13) Uani 1 1 d . . .
H5A H 0.7436 -0.0654 0.7681 0.087 Uiso 1 1 calc R . .
C6 C 0.74587(8) 0.2262(8) 0.80140(14) 0.0565(10) Uani 1 1 d . . .
C7 C 0.77210(9) 0.1642(8) 0.84076(14) 0.0593(11) Uani 1 1 d . . .
H7A H 0.7806 0.0227 0.8418 0.071 Uiso 1 1 calc R . .
C8 C 0.80970(8) 0.2439(7) 0.91216(12) 0.0477(9) Uani 1 1 d . . .
C9 C 0.82531(9) 0.0428(7) 0.91842(13) 0.0562(10) Uani 1 1 d . . .
H9A H 0.8183 -0.0729 0.8971 0.067 Uiso 1 1 calc R . .
C10 C 0.85109(8) 0.0135(7) 0.95599(13) 0.0538(10) Uani 1 1 d . . .
H10A H 0.8613 -0.1216 0.9594 0.065 Uiso 1 1 calc R . .
C11 C 0.86227(8) 0.1797(7) 0.98886(12) 0.0504(9) Uani 1 1 d . . .
C12 C 0.84638(9) 0.3771(8) 0.98320(13) 0.0575(10) Uani 1 1 d . . .
H12A H 0.8531 0.4902 1.0050 0.069 Uiso 1 1 calc R . .
C13 C 0.82049(9) 0.4069(7) 0.94531(13) 0.0561(10) Uani 1 1 d . . .
H13A H 0.8101 0.5405 0.9421 0.067 Uiso 1 1 calc R . .
C14 C 0.89199(10) 0.1440(7) 1.02686(14) 0.0601(11) Uani 1 1 d . . .
C15 C 0.90007(9) 0.1774(8) 1.06813(14) 0.0602(11) Uani 1 1 d . . .
C16 C 0.87996(8) 0.2277(7) 1.08180(13) 0.0527(10) Uani 1 1 d . . .
C17 C 0.85893(9) 0.0765(9) 1.07438(14) 0.0622(11) Uani 1 1 d . . .
H17A H 0.8563 -0.0602 1.0587 0.075 Uiso 1 1 calc R . .
C18 C 0.84177(11) 0.1228(11) 1.08969(18) 0.0846(16) Uani 1 1 d . . .
H18A H 0.8279 0.0160 1.0846 0.102 Uiso 1 1 calc R . .
C19 C 0.84471(13) 0.3203(11) 1.11194(17) 0.0840(16) Uani 1 1 d . . .
H19A H 0.8326 0.3528 1.1213 0.101 Uiso 1 1 calc R . .
C20 C 0.86583(13) 0.4733(11) 1.12067(18) 0.0900(17) Uani 1 1 d . . .
H20A H 0.8684 0.6081 1.1368 0.108 Uiso 1 1 calc R . .
C21 C 0.88325(11) 0.4275(9) 1.10558(18) 0.0806(15) Uani 1 1 d . . .
H21A H 0.8974 0.5327 1.1115 0.097 Uiso 1 1 calc R . .
C22 C 0.93032(9) 0.1645(8) 1.10374(14) 0.0608(11) Uani 1 1 d . . .
C23 C 0.93869(11) 0.0065(10) 1.13732(17) 0.0807(15) Uani 1 1 d . . .
H23A H 0.9257 -0.0949 1.1372 0.097 Uiso 1 1 calc R . .
C24 C 0.96655(13) -0.0009(13) 1.17132(18) 0.0990(19) Uani 1 1 d . . .
H24A H 0.9723 -0.1103 1.1935 0.119 Uiso 1 1 calc R . .
C25 C 0.98548(12) 0.1511(13) 1.1723(2) 0.0980(19) Uani 1 1 d . . .
H25A H 1.0041 0.1448 1.1952 0.118 Uiso 1 1 calc R . .
C26 C 0.97757(11) 0.3101(12) 1.1406(2) 0.0939(18) Uani 1 1 d . . .
H26A H 0.9905 0.4159 1.1418 0.113 Uiso 1 1 calc R . .
C27 C 0.95023(10) 0.3164(10) 1.10615(16) 0.0773(14) Uani 1 1 d . . .
H27A H 0.9450 0.4253 1.0840 0.093 Uiso 1 1 calc R . .
C28 C 0.91257(9) 0.0752(8) 1.01356(13) 0.0558(10) Uani 1 1 d . . .
C29 C 0.91411(9) 0.2141(10) 0.98343(14) 0.0667(12) Uani 1 1 d . . .
H29A H 0.9037 0.3517 0.9734 0.080 Uiso 1 1 calc R . .
C30 C 0.93106(13) 0.1478(15) 0.96824(19) 0.102(2) Uani 1 1 d . . .
H30A H 0.9321 0.2394 0.9479 0.122 Uiso 1 1 calc R . .
C31 C 0.94666(13) -0.0603(17) 0.9840(3) 0.114(3) Uani 1 1 d . . .
H31A H 0.9583 -0.1070 0.9744 0.136 Uiso 1 1 calc R . .
C32 C 0.94460(14) -0.1920(13) 1.0133(3) 0.114(2) Uani 1 1 d . . .
H32A H 0.9548 -0.3302 1.0235 0.136 Uiso 1 1 calc R . .
C33 C 0.92805(11) -0.1263(10) 1.02760(19) 0.0847(15) Uani 1 1 d . . .
H33A H 0.9270 -0.2205 1.0477 0.102 Uiso 1 1 calc R . .
C34 C 0.75456(9) 0.0680(8) 0.55582(15) 0.0623(11) Uani 1 1 d . . .
C35 C 0.73103(10) 0.0134(9) 0.51555(16) 0.0717(13) Uani 1 1 d . . .
H35A H 0.7303 -0.1270 0.5019 0.086 Uiso 1 1 calc R . .
C36 C 0.70903(10) 0.1654(10) 0.49596(16) 0.0752(14) Uani 1 1 d . . .
H36A H 0.6936 0.1274 0.4688 0.090 Uiso 1 1 calc R . .
C37 C 0.70910(10) 0.3737(10) 0.51529(16) 0.0775(14) Uani 1 1 d . . .
H37A H 0.6938 0.4743 0.5018 0.093 Uiso 1 1 calc R . .
C38 C 0.73235(9) 0.4287(9) 0.55492(15) 0.0691(12) Uani 1 1 d . . .
H38A H 0.7327 0.5699 0.5681 0.083 Uiso 1 1 calc R . .
C39 C 0.75525(8) 0.2807(8) 0.57596(13) 0.0555(10) Uani 1 1 d . . .
C40 C 0.77962(9) 0.3512(8) 0.61692(13) 0.0578(10) Uani 1 1 d . . .
H40A H 0.7791 0.4944 0.6288 0.069 Uiso 1 1 calc R . .
C41 C 0.82476(8) 0.3037(7) 0.67789(12) 0.0489(9) Uani 1 1 d . . .
C42 C 0.82526(9) 0.4987(9) 0.70057(14) 0.0674(12) Uani 1 1 d . . .
H42A H 0.8094 0.5926 0.6893 0.081 Uiso 1 1 calc R . .
C43 C 0.84868(10) 0.5569(8) 0.73947(14) 0.0684(12) Uani 1 1 d . . .
H43A H 0.8484 0.6893 0.7542 0.082 Uiso 1 1 calc R . .
C44 C 0.87253(10) 0.4261(8) 0.75732(14) 0.0679(13) Uani 1 1 d . . .
C45 C 0.87214(10) 0.2307(9) 0.73456(17) 0.0791(15) Uani 1 1 d . . .
H45A H 0.8881 0.1383 0.7458 0.095 Uiso 1 1 calc R . .
C46 C 0.84856(9) 0.1700(8) 0.69551(15) 0.0649(12) Uani 1 1 d . . .
H46A H 0.8488 0.0368 0.6809 0.078 Uiso 1 1 calc R . .
C47 C 0.89683(17) 0.4935(10) 0.8077(3) 0.107(2) Uani 1 1 d . . .
C48 C 0.91876(16) 0.5207(10) 0.8120(3) 0.108(2) Uani 1 1 d . . .
C49 C 0.92806(9) 0.5178(7) 0.77952(14) 0.0570(10) Uani 1 1 d . . .
C50 C 0.91803(12) 0.6696(11) 0.74520(18) 0.0865(16) Uani 1 1 d . . .
H50A H 0.9033 0.7692 0.7392 0.104 Uiso 1 1 calc R . .
C51 C 0.92893(18) 0.6780(13) 0.7199(2) 0.112(2) Uani 1 1 d . . .
H51A H 0.9220 0.7861 0.6973 0.135 Uiso 1 1 calc R . .
C52 C 0.9492(2) 0.5361(14) 0.7267(3) 0.131(3) Uani 1 1 d . . .
H52A H 0.9560 0.5405 0.7082 0.157 Uiso 1 1 calc R . .
C53 C 0.96037(14) 0.3825(13) 0.7606(3) 0.114(2) Uani 1 1 d . . .
H53A H 0.9749 0.2836 0.7655 0.137 Uiso 1 1 calc R . .
C54 C 0.94978(10) 0.3749(10) 0.78816(16) 0.0745(13) Uani 1 1 d . . .
H54A H 0.9575 0.2738 0.8119 0.089 Uiso 1 1 calc R . .
C55 C 0.94366(9) 0.5776(9) 0.86145(14) 0.0669(12) Uani 1 1 d . . .
C56 C 0.95918(14) 0.7756(11) 0.8681(2) 0.101(2) Uani 1 1 d . . .
H56A H 0.9533 0.8865 0.8461 0.122 Uiso 1 1 calc R . .
C57 C 0.98460(16) 0.8100(16) 0.9094(3) 0.124(3) Uani 1 1 d . . .
H57 H 0.9959 0.9405 0.9150 0.149 Uiso 1 1 calc R . .
C58 C 0.99131(14) 0.6367(19) 0.9404(3) 0.119(3) Uani 1 1 d . . .
H58A H 1.0071 0.6578 0.9680 0.143 Uiso 1 1 calc R . .
C59 C 0.97682(15) 0.4486(17) 0.9329(2) 0.116(2) Uani 1 1 d . . .
H59A H 0.9829 0.3343 0.9544 0.139 Uiso 1 1 calc R . .
C60 C 0.95325(10) 0.4170(11) 0.89465(15) 0.0777(15) Uani 1 1 d . . .
H60A H 0.9429 0.2815 0.8902 0.093 Uiso 1 1 calc R . .
C61 C 0.88720(9) 0.5094(7) 0.83867(13) 0.0561(10) Uani 1 1 d . . .
C62 C 0.89139(9) 0.6968(8) 0.86554(15) 0.0657(12) Uani 1 1 d . . .
H62A H 0.9031 0.8184 0.8678 0.079 Uiso 1 1 calc R . .
C63 C 0.87865(12) 0.7076(10) 0.88900(16) 0.0803(15) Uani 1 1 d . . .
H63A H 0.8816 0.8371 0.9065 0.096 Uiso 1 1 calc R . .
C64 C 0.86201(11) 0.5325(11) 0.88687(17) 0.0789(15) Uani 1 1 d . . .
H64A H 0.8537 0.5400 0.9032 0.095 Uiso 1 1 calc R . .
C65 C 0.85735(11) 0.3439(11) 0.86070(18) 0.0835(16) Uani 1 1 d . . .
H65A H 0.8457 0.2235 0.8591 0.100 Uiso 1 1 calc R . .
C66 C 0.86976(11) 0.3310(9) 0.83677(15) 0.0731(14) Uani 1 1 d . . .
H66A H 0.8665 0.2014 0.8191 0.088 Uiso 1 1 calc R . .
N1 N 0.78376(7) 0.2995(6) 0.87403(11) 0.0544(8) Uani 1 1 d . . .
N2 N 0.80160(7) 0.2281(6) 0.63749(11) 0.0571(9) Uani 1 1 d . . .
O1 O 0.74232(8) 0.5910(7) 0.83064(11) 0.0884(11) Uani 1 1 d . . .
H1B H 0.7571 0.5412 0.8513 0.133 Uiso 1 1 calc R . .
O2 O 0.77604(7) -0.0840(6) 0.57495(12) 0.0876(11) Uani 1 1 d . . .
H2C H 0.7884 -0.0308 0.5984 0.131 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 C1 C2 118.8(4) . .
O1 C1 C6 121.5(4) . .
C2 C1 C6 119.7(5) . .
C3 C2 C1 120.2(5) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C4 C3 C2 120.4(5) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C5 120.4(5) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C4 C5 C6 120.3(5) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C5 C6 C1 119.0(4) . .
C5 C6 C7 119.0(4) . .
C1 C6 C7 122.0(4) . .
N1 C7 C6 121.6(4) . .
N1 C7 H7A 119.2 . .
C6 C7 H7A 119.2 . .
C13 C8 C9 117.7(4) . .
C13 C8 N1 116.7(4) . .
C9 C8 N1 125.6(4) . .
C10 C9 C8 120.5(4) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C9 C10 C11 121.9(4) . .
C9 C10 H10A 119.1 . .
C11 C10 H10A 119.1 . .
C10 C11 C12 117.7(4) . .
C10 C11 C14 118.0(4) . .
C12 C11 C14 124.1(4) . .
C11 C12 C13 120.4(4) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C8 C13 C12 121.8(4) . .
C8 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
C15 C14 C11 124.0(4) . .
C15 C14 C28 121.9(4) . .
C11 C14 C28 114.1(3) . .
C14 C15 C16 122.4(4) . .
C14 C15 C22 121.2(4) . .
C16 C15 C22 116.4(4) . .
C17 C16 C21 117.2(4) . .
C17 C16 C15 123.1(4) . .
C21 C16 C15 119.6(4) . .
C18 C17 C16 121.4(5) . .
C18 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C19 C18 C17 120.9(5) . .
C19 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
C18 C19 C20 119.3(5) . .
C18 C19 H19A 120.4 . .
C20 C19 H19A 120.4 . .
C19 C20 C21 120.1(5) . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C20 C21 C16 121.0(5) . .
C20 C21 H21A 119.5 . .
C16 C21 H21A 119.5 . .
C23 C22 C27 117.8(4) . .
C23 C22 C15 119.5(4) . .
C27 C22 C15 122.6(4) . .
C22 C23 C24 119.9(5) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
C25 C24 C23 120.4(6) . .
C25 C24 H24A 119.8 . .
C23 C24 H24A 119.8 . .
C26 C25 C24 120.5(6) . .
C26 C25 H25A 119.7 . .
C24 C25 H25A 119.7 . .
C25 C26 C27 119.9(6) . .
C25 C26 H26A 120.1 . .
C27 C26 H26A 120.1 . .
C26 C27 C22 121.5(5) . .
C26 C27 H27A 119.3 . .
C22 C27 H27A 119.3 . .
C33 C28 C29 118.6(4) . .
C33 C28 C14 122.8(4) . .
C29 C28 C14 118.4(4) . .
C30 C29 C28 120.0(6) . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C29 C30 C31 119.0(6) . .
C29 C30 H30A 120.5 . .
C31 C30 H30A 120.5 . .
C32 C31 C30 119.5(6) . .
C32 C31 H31A 120.2 . .
C30 C31 H31A 120.2 . .
C33 C32 C31 120.9(7) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C32 C33 C28 121.9(6) . .
C32 C33 H33A 119.0 . .
C28 C33 H33A 119.0 . .
O2 C34 C35 119.6(4) . .
O2 C34 C39 121.3(4) . .
C35 C34 C39 119.1(4) . .
C36 C35 C34 120.2(5) . .
C36 C35 H35A 119.9 . .
C34 C35 H35A 119.9 . .
C35 C36 C37 121.8(5) . .
C35 C36 H36A 119.1 . .
C37 C36 H36A 119.1 . .
C38 C37 C36 118.2(5) . .
C38 C37 H37A 120.9 . .
C36 C37 H37A 120.9 . .
C37 C38 C39 122.1(5) . .
C37 C38 H38A 118.9 . .
C39 C38 H38A 118.9 . .
C38 C39 C34 118.6(4) . .
C38 C39 C40 119.8(4) . .
C34 C39 C40 121.5(4) . .
N2 C40 C39 123.4(4) . .
N2 C40 H40A 118.3 . .
C39 C40 H40A 118.3 . .
C46 C41 C42 117.8(4) . .
C46 C41 N2 116.8(4) . .
C42 C41 N2 125.4(4) . .
C43 C42 C41 121.0(4) . .
C43 C42 H42A 119.5 . .
C41 C42 H42A 119.5 . .
C44 C43 C42 121.8(4) . .
C44 C43 H43A 119.1 . .
C42 C43 H43A 119.1 . .
C43 C44 C45 117.3(4) . .
C43 C44 C47 115.5(4) . .
C45 C44 C47 126.3(4) . .
C46 C45 C44 121.2(4) . .
C46 C45 H45A 119.4 . .
C44 C45 H45A 119.4 . .
C41 C46 C45 120.8(4) . .
C41 C46 H46A 119.6 . .
C45 C46 H46A 119.6 . .
C48 C47 C61 132.3(8) . .
C48 C47 C44 112.3(6) . .
C61 C47 C44 115.4(5) . .
C47 C48 C49 131.9(8) . .
C47 C48 C55 114.2(7) . .
C49 C48 C55 114.0(5) . .
C54 C49 C50 118.5(4) . .
C54 C49 C48 117.7(4) . .
C50 C49 C48 123.3(5) . .
C51 C50 C49 121.5(6) . .
C51 C50 H50A 119.3 . .
C49 C50 H50A 119.3 . .
C52 C51 C50 121.1(7) . .
C52 C51 H51A 119.5 . .
C50 C51 H51A 119.5 . .
C51 C52 C53 120.5(6) . .
C51 C52 H52A 119.8 . .
C53 C52 H52A 119.8 . .
C52 C53 C54 119.4(6) . .
C52 C53 H53A 120.3 . .
C54 C53 H53A 120.3 . .
C49 C54 C53 119.0(5) . .
C49 C54 H54A 120.5 . .
C53 C54 H54A 120.5 . .
C56 C55 C60 118.5(5) . .
C56 C55 C48 117.3(5) . .
C60 C55 C48 122.9(5) . .
C55 C56 C57 119.3(6) . .
C55 C56 H56A 120.4 . .
C57 C56 H56A 120.4 . .
C58 C57 C56 116.0(6) . .
C58 C57 H57 122.0 . .
C56 C57 H57 122.0 . .
C59 C58 C57 123.5(7) . .
C59 C58 H58A 118.3 . .
C57 C58 H58A 118.3 . .
C58 C59 C60 120.3(8) . .
C58 C59 H59A 119.8 . .
C60 C59 H59A 119.8 . .
C59 C60 C55 122.3(7) . .
C59 C60 H60A 118.8 . .
C55 C60 H60A 118.8 . .
C62 C61 C66 117.1(4) . .
C62 C61 C47 125.8(5) . .
C66 C61 C47 116.7(5) . .
C63 C62 C61 121.3(5) . .
C63 C62 H62A 119.3 . .
C61 C62 H62A 119.3 . .
C64 C63 C62 120.6(5) . .
C64 C63 H63A 119.7 . .
C62 C63 H63A 119.7 . .
C63 C64 C65 119.9(5) . .
C63 C64 H64A 120.1 . .
C65 C64 H64A 120.1 . .
C64 C65 C66 120.3(5) . .
C64 C65 H65A 119.8 . .
C66 C65 H65A 119.8 . .
C65 C66 C61 120.8(5) . .
C65 C66 H66A 119.6 . .
C61 C66 H66A 119.6 . .
C7 N1 C8 122.2(4) . .
C40 N2 C41 121.2(4) . .
C1 O1 H1B 109.5 . .
C34 O2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.344(6) .
C1 C2 1.390(6) .
C1 C6 1.397(6) .
C2 C3 1.371(7) .
C2 H2A 0.9300 .
C3 C4 1.367(8) .
C3 H3A 0.9300 .
C4 C5 1.380(7) .
C4 H4A 0.9300 .
C5 C6 1.388(6) .
C5 H5A 0.9300 .
C6 C7 1.453(6) .
C7 N1 1.281(5) .
C7 H7A 0.9300 .
C8 C13 1.379(6) .
C8 C9 1.390(6) .
C8 N1 1.416(5) .
C9 C10 1.377(6) .
C9 H9A 0.9300 .
C10 C11 1.385(6) .
C10 H10A 0.9300 .
C11 C12 1.385(6) .
C11 C14 1.516(6) .
C12 C13 1.386(6) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.325(6) .
C14 C28 1.523(6) .
C15 C16 1.484(6) .
C15 C22 1.499(6) .
C16 C17 1.373(6) .
C16 C21 1.380(6) .
C17 C18 1.370(6) .
C17 H17A 0.9300 .
C18 C19 1.343(8) .
C18 H18A 0.9300 .
C19 C20 1.371(8) .
C19 H19A 0.9300 .
C20 C21 1.377(7) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.381(7) .
C22 C27 1.383(7) .
C23 C24 1.391(7) .
C23 H23A 0.9300 .
C24 C25 1.360(9) .
C24 H24A 0.9300 .
C25 C26 1.342(9) .
C25 H25A 0.9300 .
C26 C27 1.376(7) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C33 1.369(7) .
C28 C29 1.387(6) .
C29 C30 1.383(7) .
C29 H29A 0.9300 .
C30 C31 1.406(11) .
C30 H30A 0.9300 .
C31 C32 1.352(11) .
C31 H31A 0.9300 .
C32 C33 1.338(8) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 O2 1.345(5) .
C34 C35 1.390(6) .
C34 C39 1.405(6) .
C35 C36 1.364(7) .
C35 H35A 0.9300 .
C36 C37 1.378(7) .
C36 H36A 0.9300 .
C37 C38 1.373(6) .
C37 H37A 0.9300 .
C38 C39 1.385(6) .
C38 H38A 0.9300 .
C39 C40 1.446(6) .
C40 N2 1.267(5) .
C40 H40A 0.9300 .
C41 C46 1.372(6) .
C41 C42 1.374(6) .
C41 N2 1.417(5) .
C42 C43 1.367(6) .
C42 H42A 0.9300 .
C43 C44 1.364(6) .
C43 H43A 0.9300 .
C44 C45 1.379(7) .
C44 C47 1.644(9) .
C45 C46 1.377(6) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 C48 1.171(8) .
C47 C61 1.485(7) .
C48 C49 1.519(8) .
C48 C55 1.619(9) .
C49 C54 1.362(6) .
C49 C50 1.367(7) .
C50 C51 1.345(8) .
C50 H50A 0.9300 .
C51 C52 1.312(10) .
C51 H51A 0.9300 .
C52 C53 1.361(10) .
C52 H52A 0.9300 .
C53 C54 1.408(8) .
C53 H53A 0.9300 .
C54 H54A 0.9300 .
C55 C56 1.370(7) .
C55 C60 1.374(7) .
C56 C57 1.434(10) .
C56 H56A 0.9300 .
C57 C58 1.390(11) .
C57 H57 0.9300 .
C58 C59 1.287(11) .
C58 H58A 0.9300 .
C59 C60 1.330(8) .
C59 H59A 0.9300 .
C60 H60A 0.9300 .
C61 C62 1.379(6) .
C61 C66 1.391(6) .
C62 C63 1.373(7) .
C62 H62A 0.9300 .
C63 C64 1.343(8) .
C63 H63A 0.9300 .
C64 C65 1.364(8) .
C64 H64A 0.9300 .
C65 C66 1.373(7) .
C65 H65A 0.9300 .
C66 H66A 0.9300 .
O1 H1B 0.8200 .
O2 H2C 0.8200 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 178.1(5) . . . .
C6 C1 C2 C3 -0.4(7) . . . .
C1 C2 C3 C4 -1.1(8) . . . .
C2 C3 C4 C5 2.3(9) . . . .
C3 C4 C5 C6 -2.0(8) . . . .
C4 C5 C6 C1 0.6(7) . . . .
C4 C5 C6 C7 -179.0(5) . . . .
O1 C1 C6 C5 -177.9(4) . . . .
C2 C1 C6 C5 0.6(7) . . . .
O1 C1 C6 C7 1.7(7) . . . .
C2 C1 C6 C7 -179.8(4) . . . .
C5 C6 C7 N1 178.7(4) . . . .
C1 C6 C7 N1 -0.8(7) . . . .
C13 C8 C9 C10 -2.2(6) . . . .
N1 C8 C9 C10 176.2(4) . . . .
C8 C9 C10 C11 0.7(6) . . . .
C9 C10 C11 C12 1.1(6) . . . .
C9 C10 C11 C14 -173.8(4) . . . .
C10 C11 C12 C13 -1.4(6) . . . .
C14 C11 C12 C13 173.2(4) . . . .
C9 C8 C13 C12 1.9(6) . . . .
N1 C8 C13 C12 -176.6(4) . . . .
C11 C12 C13 C8 -0.1(6) . . . .
C10 C11 C14 C15 -136.8(5) . . . .
C12 C11 C14 C15 48.6(6) . . . .
C10 C11 C14 C28 45.7(5) . . . .
C12 C11 C14 C28 -128.9(4) . . . .
C11 C14 C15 C16 7.2(7) . . . .
C28 C14 C15 C16 -175.5(4) . . . .
C11 C14 C15 C22 -173.3(4) . . . .
C28 C14 C15 C22 4.1(7) . . . .
C14 C15 C16 C17 60.4(6) . . . .
C22 C15 C16 C17 -119.2(5) . . . .
C14 C15 C16 C21 -123.9(5) . . . .
C22 C15 C16 C21 56.4(6) . . . .
C21 C16 C17 C18 0.5(7) . . . .
C15 C16 C17 C18 176.2(5) . . . .
C16 C17 C18 C19 1.0(8) . . . .
C17 C18 C19 C20 -2.2(9) . . . .
C18 C19 C20 C21 1.9(9) . . . .
C19 C20 C21 C16 -0.4(9) . . . .
C17 C16 C21 C20 -0.8(8) . . . .
C15 C16 C21 C20 -176.6(5) . . . .
C14 C15 C22 C23 -122.2(5) . . . .
C16 C15 C22 C23 57.4(6) . . . .
C14 C15 C22 C27 62.4(7) . . . .
C16 C15 C22 C27 -118.0(5) . . . .
C27 C22 C23 C24 -2.0(8) . . . .
C15 C22 C23 C24 -177.7(5) . . . .
C22 C23 C24 C25 1.8(10) . . . .
C23 C24 C25 C26 0.0(10) . . . .
C24 C25 C26 C27 -1.5(10) . . . .
C25 C26 C27 C22 1.2(9) . . . .
C23 C22 C27 C26 0.6(8) . . . .
C15 C22 C27 C26 176.0(5) . . . .
C15 C14 C28 C33 60.2(7) . . . .
C11 C14 C28 C33 -122.3(5) . . . .
C15 C14 C28 C29 -124.8(5) . . . .
C11 C14 C28 C29 52.8(5) . . . .
C33 C28 C29 C30 -0.1(7) . . . .
C14 C28 C29 C30 -175.3(5) . . . .
C28 C29 C30 C31 -0.4(8) . . . .
C29 C30 C31 C32 0.6(9) . . . .
C30 C31 C32 C33 -0.4(11) . . . .
C31 C32 C33 C28 0.0(10) . . . .
C29 C28 C33 C32 0.3(8) . . . .
C14 C28 C33 C32 175.3(5) . . . .
O2 C34 C35 C36 179.5(5) . . . .
C39 C34 C35 C36 0.2(7) . . . .
C34 C35 C36 C37 -1.0(8) . . . .
C35 C36 C37 C38 1.3(8) . . . .
C36 C37 C38 C39 -0.9(8) . . . .
C37 C38 C39 C34 0.2(7) . . . .
C37 C38 C39 C40 177.7(5) . . . .
O2 C34 C39 C38 -179.2(4) . . . .
C35 C34 C39 C38 0.2(7) . . . .
O2 C34 C39 C40 3.4(7) . . . .
C35 C34 C39 C40 -177.3(4) . . . .
C38 C39 C40 N2 -178.1(4) . . . .
C34 C39 C40 N2 -0.7(7) . . . .
C46 C41 C42 C43 -0.2(7) . . . .
N2 C41 C42 C43 179.8(4) . . . .
C41 C42 C43 C44 0.5(8) . . . .
C42 C43 C44 C45 -0.2(8) . . . .
C42 C43 C44 C47 -170.1(5) . . . .
C43 C44 C45 C46 -0.3(8) . . . .
C47 C44 C45 C46 168.4(5) . . . .
C42 C41 C46 C45 -0.2(7) . . . .
N2 C41 C46 C45 179.7(4) . . . .
C44 C45 C46 C41 0.5(8) . . . .
C43 C44 C47 C48 -129.6(6) . . . .
C45 C44 C47 C48 61.5(8) . . . .
C43 C44 C47 C61 50.2(6) . . . .
C45 C44 C47 C61 -118.7(6) . . . .
C61 C47 C48 C49 -175.9(5) . . . .
C44 C47 C48 C49 3.8(9) . . . .
C61 C47 C48 C55 2.5(9) . . . .
C44 C47 C48 C55 -177.7(4) . . . .
C47 C48 C49 C54 -127.1(7) . . . .
C55 C48 C49 C54 54.5(6) . . . .
C47 C48 C49 C50 60.8(9) . . . .
C55 C48 C49 C50 -117.6(6) . . . .
C54 C49 C50 C51 0.7(9) . . . .
C48 C49 C50 C51 172.8(6) . . . .
C49 C50 C51 C52 1.7(11) . . . .
C50 C51 C52 C53 -2.5(13) . . . .
C51 C52 C53 C54 0.8(13) . . . .
C50 C49 C54 C53 -2.3(8) . . . .
C48 C49 C54 C53 -174.8(6) . . . .
C52 C53 C54 C49 1.6(10) . . . .
C47 C48 C55 C56 -125.9(6) . . . .
C49 C48 C55 C56 52.8(7) . . . .
C47 C48 C55 C60 67.3(7) . . . .
C49 C48 C55 C60 -113.9(5) . . . .
C60 C55 C56 C57 -0.7(9) . . . .
C48 C55 C56 C57 -168.1(5) . . . .
C55 C56 C57 C58 -1.2(10) . . . .
C56 C57 C58 C59 3.5(11) . . . .
C57 C58 C59 C60 -3.7(12) . . . .
C58 C59 C60 C55 1.5(10) . . . .
C56 C55 C60 C59 0.7(9) . . . .
C48 C55 C60 C59 167.3(6) . . . .
C48 C47 C61 C62 52.4(9) . . . .
C44 C47 C61 C62 -127.3(5) . . . .
C48 C47 C61 C66 -135.3(7) . . . .
C44 C47 C61 C66 45.0(6) . . . .
C66 C61 C62 C63 -0.7(7) . . . .
C47 C61 C62 C63 171.6(5) . . . .
C61 C62 C63 C64 1.1(8) . . . .
C62 C63 C64 C65 -1.0(8) . . . .
C63 C64 C65 C66 0.6(8) . . . .
C64 C65 C66 C61 -0.2(8) . . . .
C62 C61 C66 C65 0.2(7) . . . .
C47 C61 C66 C65 -172.8(5) . . . .
C6 C7 N1 C8 -178.3(4) . . . .
C13 C8 N1 C7 178.2(4) . . . .
C9 C8 N1 C7 -0.3(6) . . . .
C39 C40 N2 C41 -179.0(4) . . . .
C46 C41 N2 C40 -173.7(4) . . . .
C42 C41 N2 C40 6.2(7) . . . .
