#------------------------------------------------------------------------------
#$Date: 2019-09-25 11:34:57 +0300 (Wed, 25 Sep 2019) $
#$Revision: 218819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234136.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_7234136
loop_
_publ_author_name
'Yujian Zhang'
'Qingbao Song'
'Kai Wang'
'Wengang Mao'
'Feng Cao'
'Jingwei Sun'
'Lingling Zhan'
'Yaokang Lv'
'Yuguang Ma'
'Bo Zou'
'Cheng Zhang'
_publ_section_title
;
 Polymorphic crystals and their luminescence switching of
 triphenylacrylonitrile derivatives upon solvent vapour, mechanical, and
 thermal stimuli
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3049
_journal_page_last               3054
_journal_paper_doi               10.1039/C4TC02826K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C28 H21 N O'
_chemical_formula_weight         387.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.824(2)
_cell_angle_beta                 84.358(2)
_cell_angle_gamma                65.810(3)
_cell_formula_units_Z            4
_cell_length_a                   10.0340(3)
_cell_length_b                   10.1300(3)
_cell_length_c                   23.5530(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2134.50(12)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17428
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.100(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   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0482
_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)+(0.0739P)²+0.2790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                6501
_reflns_number_total             7334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-3049.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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        2134.50(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234136
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.11946(16) 0.05691(15) 0.21341(6) 0.0610(3) Uani 1 1 d . . .
C1 C 0.15696(16) 0.14919(15) 0.21371(6) 0.0475(3) Uani 1 1 d . . .
C2 C 0.23746(15) 0.34255(14) 0.17071(6) 0.0439(3) Uani 1 1 d . . .
C3 C 0.72363(16) 0.25628(17) 0.43622(6) 0.0501(3) Uani 1 1 d . . .
C4 C 0.30094(17) 0.31397(17) 0.30340(7) 0.0514(3) Uani 1 1 d . . .
H4 H 0.3691 0.3378 0.2786 0.062 Uiso 1 1 calc R . .
C5 C 0.75192(16) 0.24155(16) 0.25351(6) 0.0474(3) Uani 1 1 d . . .
C6 C 0.25959(16) 0.47839(15) 0.17243(6) 0.0456(3) Uani 1 1 d . . .
C7 C 0.59311(18) 0.05478(18) 0.22589(8) 0.0584(4) Uani 1 1 d . . .
H7 H 0.5546 0.1417 0.2404 0.070 Uiso 1 1 calc R . .
C8 C 0.30472(17) 0.31016(18) 0.36205(7) 0.0531(3) Uani 1 1 d . . .
H8 H 0.3764 0.3304 0.3761 0.064 Uiso 1 1 calc R . .
C9 C 0.19654(16) 0.28264(14) 0.28066(6) 0.0455(3) Uani 1 1 d . . .
O2 O 0.22929(18) 0.2579(2) 0.64067(6) 0.0919(5) Uani 1 1 d . . .
C10 C 0.09652(17) 0.25128(18) 0.37765(7) 0.0551(4) Uani 1 1 d . . .
H10 H 0.0252 0.2324 0.4021 0.066 Uiso 1 1 calc R . .
C11 C 0.75586(15) 0.15316(15) 0.15855(6) 0.0479(3) Uani 1 1 d . . .
C12 C 0.09343(17) 0.25342(18) 0.31914(7) 0.0534(3) Uani 1 1 d . . .
H12 H 0.0207 0.2349 0.3050 0.064 Uiso 1 1 calc R . .
C13 C 0.15021(18) 0.59379(17) 0.19453(7) 0.0559(4) Uani 1 1 d . . .
H13 H 0.0639 0.5854 0.2091 0.067 Uiso 1 1 calc R . .
C14 C 0.6643(2) 0.37635(17) 0.33224(7) 0.0618(4) Uani 1 1 d . . .
H14 H 0.6119 0.4659 0.3442 0.074 Uiso 1 1 calc R . .
C15 C 0.70179(16) 0.03620(16) 0.18309(7) 0.0504(3) Uani 1 1 d . . .
C16 C 0.38654(17) 0.49358(16) 0.15040(7) 0.0518(3) Uani 1 1 d . . .
H16 H 0.4590 0.4184 0.1344 0.062 Uiso 1 1 calc R . .
C17 C 0.20401(16) 0.27677(16) 0.40095(6) 0.0483(3) Uani 1 1 d . . .
C18 C 0.33190(17) 0.15344(18) 0.10630(7) 0.0556(4) Uani 1 1 d . . .
H18 H 0.3694 0.0796 0.1386 0.067 Uiso 1 1 calc R . .
C19 C 0.72830(16) 0.24932(16) 0.37397(6) 0.0476(3) Uani 1 1 d . . .
C20 C 0.08334(18) 0.3111(2) 0.49737(7) 0.0600(4) Uani 1 1 d . . .
H20 H -0.0059 0.3428 0.4795 0.072 Uiso 1 1 calc R . .
C21 C 0.19933(15) 0.26618(14) 0.21917(6) 0.0442(3) Uani 1 1 d . . .
C22 C 0.6771(2) 0.37217(17) 0.27390(7) 0.0610(4) Uani 1 1 d . . .
H22 H 0.6343 0.4594 0.2473 0.073 Uiso 1 1 calc R . .
C23 C 0.20976(17) 0.26832(16) 0.46418(6) 0.0498(3) Uani 1 1 d . . .
C24 C 0.81256(17) 0.11369(15) 0.29475(7) 0.0519(3) Uani 1 1 d . . .
H24 H 0.8618 0.0239 0.2827 0.062 Uiso 1 1 calc R . .
C25 C 0.80084(17) 0.11792(16) 0.35308(7) 0.0524(3) Uani 1 1 d . . .
H25 H 0.8426 0.0303 0.3796 0.063 Uiso 1 1 calc R . .
C26 C 0.40624(19) 0.62061(18) 0.15211(7) 0.0590(4) Uani 1 1 d . . .
H26 H 0.4928 0.6292 0.1381 0.071 Uiso 1 1 calc R . .
C27 C 0.25677(16) 0.29934(16) 0.11318(6) 0.0477(3) Uani 1 1 d . . .
C28 C 0.77062(16) 0.24408(15) 0.19014(6) 0.0477(3) Uani 1 1 d . . .
C29 C 0.80763(19) 0.36389(17) 0.15948(7) 0.0553(4) Uani 1 1 d . . .
C30 C 0.78875(17) 0.17126(16) 0.09521(7) 0.0500(3) Uani 1 1 d . . .
O1 O 0.7156(2) 0.2940(2) 0.60961(6) 0.0995(5) Uani 1 1 d . . .
N1 N 0.8350(2) 0.46288(18) 0.13860(7) 0.0775(5) Uani 1 1 d . . .
C31 C 0.0844(2) 0.3085(2) 0.55634(7) 0.0646(4) Uani 1 1 d . . .
H31 H -0.0028 0.3383 0.5774 0.077 Uiso 1 1 calc R . .
C32 C 0.34126(19) 0.2169(2) 0.49288(7) 0.0629(4) Uani 1 1 d . . .
H32 H 0.4287 0.1851 0.4721 0.075 Uiso 1 1 calc R . .
C33 C 0.7202(2) 0.2728(2) 0.55387(8) 0.0687(5) Uani 1 1 d . . .
C34 C 0.7062(2) 0.2171(2) -0.00227(8) 0.0714(5) Uani 1 1 d . . .
H34 H 0.6319 0.2368 -0.0276 0.086 Uiso 1 1 calc R . .
C35 C 0.92459(19) 0.1622(2) 0.07290(8) 0.0609(4) Uani 1 1 d . . .
H35 H 0.9989 0.1444 0.0978 0.073 Uiso 1 1 calc R . .
C36 C 0.3442(2) 0.2124(2) 0.55171(8) 0.0716(5) Uani 1 1 d . . .
H36 H 0.4333 0.1762 0.5702 0.086 Uiso 1 1 calc R . .
C37 C 0.2982(2) 0.73369(17) 0.17443(8) 0.0629(4) Uani 1 1 d . . .
H37 H 0.3119 0.8184 0.1757 0.075 Uiso 1 1 calc R . .
C38 C 0.6907(2) 0.3970(2) 0.51152(8) 0.0738(5) Uani 1 1 d . . .
H38 H 0.6688 0.4873 0.5220 0.089 Uiso 1 1 calc R . .
C39 C 0.3509(2) 0.1180(2) 0.05158(9) 0.0728(5) Uani 1 1 d . . .
H39 H 0.4008 0.0204 0.0473 0.087 Uiso 1 1 calc R . .
C40 C 0.1698(2) 0.72140(17) 0.19487(8) 0.0631(4) Uani 1 1 d . . .
H40 H 0.0958 0.7991 0.2090 0.076 Uiso 1 1 calc R . .
C41 C 0.7545(2) -0.09308(18) 0.16122(8) 0.0672(4) Uani 1 1 d . . .
H41 H 0.8259 -0.1077 0.1321 0.081 Uiso 1 1 calc R . .
C42 C 0.9496(2) 0.1796(2) 0.01349(9) 0.0714(5) Uani 1 1 d . . .
H42 H 1.0413 0.1725 -0.0012 0.086 Uiso 1 1 calc R . .
C43 C 0.2030(2) 0.4067(2) 0.06405(8) 0.0682(4) Uani 1 1 d . . .
H43 H 0.1531 0.5046 0.0678 0.082 Uiso 1 1 calc R . .
C44 C 0.6934(2) 0.3888(2) 0.45402(8) 0.0656(4) Uani 1 1 d . . .
H44 H 0.6745 0.4740 0.4261 0.079 Uiso 1 1 calc R . .
C45 C 0.2154(2) 0.2614(2) 0.58339(7) 0.0635(4) Uani 1 1 d . . .
C46 C 0.7514(2) 0.1341(2) 0.47968(8) 0.0713(5) Uani 1 1 d . . .
H46 H 0.7714 0.0437 0.4696 0.086 Uiso 1 1 calc R . .
C47 C 0.7504(3) 0.1410(2) 0.53795(8) 0.0802(6) Uani 1 1 d . . .
H47 H 0.7702 0.0561 0.5662 0.096 Uiso 1 1 calc R . .
C48 C 0.6805(2) 0.1976(2) 0.05690(8) 0.0634(4) Uani 1 1 d . . .
H48 H 0.5893 0.2022 0.0713 0.076 Uiso 1 1 calc R . .
C49 C 0.5413(2) -0.0534(2) 0.24715(9) 0.0725(5) Uani 1 1 d . . .
H49 H 0.4696 -0.0396 0.2762 0.087 Uiso 1 1 calc R . .
C50 C 0.2223(3) 0.3705(3) 0.00978(8) 0.0858(6) Uani 1 1 d . . .
H50 H 0.1852 0.4438 -0.0227 0.103 Uiso 1 1 calc R . .
C51 C 0.8413(2) 0.2072(2) -0.02380(8) 0.0702(5) Uani 1 1 d . . .
H51 H 0.8592 0.2193 -0.0637 0.084 Uiso 1 1 calc R . .
C52 C 0.7006(3) -0.2015(2) 0.18294(11) 0.0860(7) Uani 1 1 d . . .
H52 H 0.7367 -0.2881 0.1682 0.103 Uiso 1 1 calc R . .
C53 C 0.2963(2) 0.2264(3) 0.00348(9) 0.0844(7) Uani 1 1 d . . .
H53 H 0.3096 0.2022 -0.0332 0.101 Uiso 1 1 calc R . .
C54 C 0.5957(3) -0.1816(2) 0.22537(10) 0.0819(6) Uani 1 1 d . . .
H54 H 0.5609 -0.2546 0.2396 0.098 Uiso 1 1 calc R . .
C55 C 0.1009(3) 0.3142(3) 0.67405(9) 0.1004(8) Uani 1 1 d . . .
H55A H 0.0451 0.4154 0.6573 0.151 Uiso 1 1 calc R . .
H55B H 0.1265 0.3078 0.7130 0.151 Uiso 1 1 calc R . .
H55C H 0.0437 0.2578 0.6745 0.151 Uiso 1 1 calc R . .
C56 C 0.7502(4) 0.1724(4) 0.65444(10) 0.1228(11) Uani 1 1 d . . .
H56A H 0.6823 0.1275 0.6551 0.184 Uiso 1 1 calc R . .
H56B H 0.7449 0.2031 0.6908 0.184 Uiso 1 1 calc R . .
H56C H 0.8474 0.1025 0.6485 0.184 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_1
_geom_angle_site_symmetry_3
N2 C1 C21 175.03(16) . .
C21 C2 C27 122.81(12) . .
C21 C2 C6 121.09(12) . .
C27 C2 C6 116.08(12) . .
C46 C3 C44 116.22(15) . .
C46 C3 C19 122.70(14) . .
C44 C3 C19 121.06(14) . .
C8 C4 C9 121.00(13) . .
C8 C4 H4 119.5 . .
C9 C4 H4 119.5 . .
C24 C5 C22 117.11(14) . .
C24 C5 C28 122.95(13) . .
C22 C5 C28 119.86(13) . .
C16 C6 C13 119.15(13) . .
C16 C6 C2 120.64(12) . .
C13 C6 C2 120.17(13) . .
C49 C7 C15 121.25(17) . .
C49 C7 H7 119.4 . .
C15 C7 H7 119.4 . .
C4 C8 C17 121.78(13) . .
C4 C8 H8 119.1 . .
C17 C8 H8 119.1 . .
C12 C9 C4 117.30(13) . .
C12 C9 C21 119.41(12) . .
C4 C9 C21 123.05(12) . .
C45 O2 C55 118.22(17) . .
C12 C10 C17 121.41(13) . .
C12 C10 H10 119.3 . .
C17 C10 H10 119.3 . .
C28 C11 C30 120.20(13) . .
C28 C11 C15 123.79(14) . .
C30 C11 C15 115.96(12) . .
C10 C12 C9 121.53(13) . .
C10 C12 H12 119.2 . .
C9 C12 H12 119.2 . .
C40 C13 C6 120.02(15) . .
C40 C13 H13 120.0 . .
C6 C13 H13 120.0 . .
C22 C14 C19 121.49(14) . .
C22 C14 H14 119.3 . .
C19 C14 H14 119.3 . .
C41 C15 C7 118.07(15) . .
C41 C15 C11 119.90(15) . .
C7 C15 C11 121.95(13) . .
C6 C16 C26 120.29(14) . .
C6 C16 H16 119.9 . .
C26 C16 H16 119.9 . .
C10 C17 C8 116.90(14) . .
C10 C17 C23 120.94(13) . .
C8 C17 C23 122.15(13) . .
C39 C18 C27 120.27(18) . .
C39 C18 H18 119.9 . .
C27 C18 H18 119.9 . .
C14 C19 C25 116.13(14) . .
C14 C19 C3 121.19(13) . .
C25 C19 C3 122.64(13) . .
C23 C20 C31 122.48(16) . .
C23 C20 H20 118.8 . .
C31 C20 H20 118.8 . .
C2 C21 C1 118.93(12) . .
C2 C21 C9 128.84(12) . .
C1 C21 C9 112.22(12) . .
C14 C22 C5 121.92(14) . .
C14 C22 H22 119.0 . .
C5 C22 H22 119.0 . .
C20 C23 C32 117.06(15) . .
C20 C23 C17 120.93(14) . .
C32 C23 C17 122.01(14) . .
C25 C24 C5 121.01(13) . .
C25 C24 H24 119.5 . .
C5 C24 H24 119.5 . .
C24 C25 C19 122.30(14) . .
C24 C25 H25 118.9 . .
C19 C25 H25 118.9 . .
C37 C26 C16 120.23(15) . .
C37 C26 H26 119.9 . .
C16 C26 H26 119.9 . .
C43 C27 C18 118.31(15) . .
C43 C27 C2 119.67(14) . .
C18 C27 C2 121.99(14) . .
C11 C28 C29 117.88(14) . .
C11 C28 C5 129.49(13) . .
C29 C28 C5 112.62(12) . .
N1 C29 C28 175.27(17) . .
C48 C30 C35 118.58(15) . .
C48 C30 C11 119.15(14) . .
C35 C30 C11 122.27(14) . .
C33 O1 C56 118.5(2) . .
C45 C31 C20 119.38(16) . .
C45 C31 H31 120.3 . .
C20 C31 H31 120.3 . .
C36 C32 C23 121.11(16) . .
C36 C32 H32 119.4 . .
C23 C32 H32 119.4 . .
O1 C33 C47 125.52(19) . .
O1 C33 C38 115.37(19) . .
C47 C33 C38 119.11(17) . .
C51 C34 C48 119.96(17) . .
C51 C34 H34 120.0 . .
C48 C34 H34 120.0 . .
C42 C35 C30 119.96(16) . .
C42 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
C32 C36 C45 120.48(16) . .
C32 C36 H36 119.8 . .
C45 C36 H36 119.8 . .
C26 C37 C40 119.90(14) . .
C26 C37 H37 120.0 . .
C40 C37 H37 120.0 . .
C44 C38 C33 120.54(18) . .
C44 C38 H38 119.7 . .
C33 C38 H38 119.7 . .
C53 C39 C18 120.33(19) . .
C53 C39 H39 119.8 . .
C18 C39 H39 119.8 . .
C37 C40 C13 120.37(15) . .
C37 C40 H40 119.8 . .
C13 C40 H40 119.8 . .
C15 C41 C52 120.09(19) . .
C15 C41 H41 120.0 . .
C52 C41 H41 120.0 . .
C51 C42 C35 120.82(17) . .
C51 C42 H42 119.6 . .
C35 C42 H42 119.6 . .
C50 C43 C27 121.06(19) . .
C50 C43 H43 119.5 . .
C27 C43 H43 119.5 . .
C38 C44 C3 121.88(17) . .
C38 C44 H44 119.1 . .
C3 C44 H44 119.1 . .
O2 C45 C31 124.41(17) . .
O2 C45 C36 116.18(17) . .
C31 C45 C36 119.41(16) . .
C3 C46 C47 122.29(17) . .
C3 C46 H46 118.9 . .
C47 C46 H46 118.9 . .
C33 C47 C46 119.96(18) . .
C33 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C34 C48 C30 120.88(16) . .
C34 C48 H48 119.6 . .
C30 C48 H48 119.6 . .
C54 C49 C7 119.9(2) . .
C54 C49 H49 120.0 . .
C7 C49 H49 120.0 . .
C53 C50 C43 120.2(2) . .
C53 C50 H50 119.9 . .
C43 C50 H50 119.9 . .
C42 C51 C34 119.79(17) . .
C42 C51 H51 120.1 . .
C34 C51 H51 120.1 . .
C54 C52 C41 120.72(18) . .
C54 C52 H52 119.6 . .
C41 C52 H52 119.6 . .
C50 C53 C39 119.85(17) . .
C50 C53 H53 120.1 . .
C39 C53 H53 120.1 . .
C52 C54 C49 119.90(18) . .
C52 C54 H54 120.1 . .
C49 C54 H54 120.1 . .
O2 C55 H55A 109.5 . .
O2 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O2 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O1 C56 H56A 109.5 . .
O1 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O1 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C1 1.1431(19) .
C1 C21 1.4456(18) .
C2 C21 1.353(2) .
C2 C27 1.4813(18) .
C2 C6 1.4901(17) .
C3 C46 1.377(2) .
C3 C44 1.396(2) .
C3 C19 1.478(2) .
C4 C8 1.378(2) .
C4 C9 1.393(2) .
C4 H4 0.9300 .
C5 C24 1.389(2) .
C5 C22 1.389(2) .
C5 C28 1.482(2) .
C6 C16 1.383(2) .
C6 C13 1.391(2) .
C7 C49 1.381(2) .
C7 C15 1.392(2) .
C7 H7 0.9300 .
C8 C17 1.394(2) .
C8 H8 0.9300 .
C9 C12 1.390(2) .
C9 C21 1.4887(19) .
O2 C45 1.362(2) .
O2 C55 1.411(3) .
C10 C12 1.377(2) .
C10 C17 1.391(2) .
C10 H10 0.9300 .
C11 C28 1.3588(19) .
C11 C30 1.485(2) .
C11 C15 1.486(2) .
C12 H12 0.9300 .
C13 C40 1.387(2) .
C13 H13 0.9300 .
C14 C22 1.376(2) .
C14 C19 1.396(2) .
C14 H14 0.9300 .
C15 C41 1.387(2) .
C16 C26 1.389(2) .
C16 H16 0.9300 .
C17 C23 1.479(2) .
C18 C39 1.385(2) .
C18 C27 1.394(2) .
C18 H18 0.9300 .
C19 C25 1.398(2) .
C20 C23 1.380(2) .
C20 C31 1.385(2) .
C20 H20 0.9300 .
C22 H22 0.9300 .
C23 C32 1.390(2) .
C24 C25 1.376(2) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C37 1.374(3) .
C26 H26 0.9300 .
C27 C43 1.387(2) .
C28 C29 1.442(2) .
C29 N1 1.147(2) .
C30 C48 1.385(2) .
C30 C35 1.385(2) .
O1 C33 1.368(2) .
O1 C56 1.388(3) .
C31 C45 1.372(3) .
C31 H31 0.9300 .
C32 C36 1.379(2) .
C32 H32 0.9300 .
C33 C47 1.368(3) .
C33 C38 1.374(3) .
C34 C51 1.372(3) .
C34 C48 1.379(2) .
C34 H34 0.9300 .
C35 C42 1.384(3) .
C35 H35 0.9300 .
C36 C45 1.383(3) .
C36 H36 0.9300 .
C37 C40 1.375(3) .
C37 H37 0.9300 .
C38 C44 1.371(2) .
C38 H38 0.9300 .
C39 C53 1.377(3) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C52 1.399(3) .
C41 H41 0.9300 .
C42 C51 1.365(3) .
C42 H42 0.9300 .
C43 C50 1.377(3) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C46 C47 1.388(3) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C54 1.376(3) .
C49 H49 0.9300 .
C50 C53 1.372(3) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C54 1.360(3) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
