#------------------------------------------------------------------------------
#$Date: 2019-11-08 04:04:46 +0200 (Fri, 08 Nov 2019) $
#$Revision: 225285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/70/7157012.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_7157012
loop_
_publ_author_name
'Wang, Lijiao'
'Hao, Wei'
'Han, Yanbing'
'Shi, Yamei'
'Li, Shuzhou'
'Zhang, Chunfang'
'Xiao, Jinchong'
_publ_section_title
;
 Facile and versatile access to substituted hexabenzoovalene derivatives:
 characterization and optoelectronic properties.
;
_journal_issue                   34
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7964
_journal_page_last               7972
_journal_paper_doi               10.1039/c9ob01446b
_journal_volume                  17
_journal_year                    2019
_chemical_formula_sum            'C80 H80 N2 O4'
_chemical_formula_weight         1133.46
_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_Hall  '-C 2yc'
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-03-27 deposited with the CCDC.    2019-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.978(2)
_cell_length_b                   16.4871(15)
_cell_length_c                   16.0600(14)
_cell_measurement_reflns_used    3289
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.193
_cell_measurement_theta_min      2.471
_cell_volume                     6857.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16994
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0571
_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)+(0.0904P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                3171
_reflns_number_total             6035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ob01446b4.cif
_cod_data_source_block           180904e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7157012.cif.
;
_cod_original_cell_volume        6857.4(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7157012
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
N1 N 0.82548(15) 0.6916(2) 0.1755(2) 0.0640(11) Uani 0.653(4) 1 d P A 1
O1 O 0.86716(14) 0.7090(4) 0.2095(3) 0.1070(15) Uani 0.653(4) 1 d P A 1
O2 O 0.82127(12) 0.6510(2) 0.1139(2) 0.0999(14) Uani 0.653(4) 1 d P A 1
N1' N 0.8334(3) 0.7934(6) 0.2908(6) 0.086(3) Uani 0.347(4) 1 d P A 2
O1' O 0.8692(3) 0.7711(8) 0.2499(7) 0.123(3) Uani 0.347(4) 1 d P A 2
O2' O 0.8388(2) 0.8359(6) 0.3529(5) 0.121(3) Uani 0.347(4) 1 d P A 2
C1 C 0.73090(10) 0.69284(15) 0.17603(16) 0.0557(7) Uani 1 1 d . A .
H1 H 0.7284 0.6556 0.1324 0.067 Uiso 1 1 calc R . .
C2 C 0.77808(10) 0.71856(17) 0.20854(19) 0.0627(8) Uani 1 1 d . . .
H2 H 0.8074 0.6985 0.1860 0.075 Uiso 0.347(4) 1 calc PR A 2
C3 C 0.78416(11) 0.77369(18) 0.27415(19) 0.0652(8) Uani 1 1 d . A .
H3 H 0.8169 0.7919 0.2932 0.078 Uiso 0.653(4) 1 calc PR A 1
C4 C 0.74198(10) 0.80028(16) 0.30964(16) 0.0565(7) Uani 1 1 d . . .
H4 H 0.7460 0.8367 0.3539 0.068 Uiso 1 1 calc R A .
C5 C 0.69129(9) 0.77418(13) 0.28120(15) 0.0449(6) Uani 1 1 d . A .
C6 C 0.68553(9) 0.72325(13) 0.20925(15) 0.0458(6) Uani 1 1 d . . .
C7 C 0.63545(9) 0.70837(13) 0.17039(14) 0.0420(6) Uani 1 1 d . A .
C8 C 0.59261(9) 0.73996(12) 0.20650(13) 0.0418(6) Uani 1 1 d . . .
C9 C 0.59833(9) 0.77128(12) 0.29025(14) 0.0410(6) Uani 1 1 d . . .
C10 C 0.64709(9) 0.79551(13) 0.32321(14) 0.0416(6) Uani 1 1 d . . .
C11 C 0.62940(9) 0.65645(13) 0.09412(14) 0.0460(6) Uani 1 1 d . . .
C12 C 0.59879(10) 0.58708(15) 0.09421(16) 0.0594(7) Uani 1 1 d . A .
H12 H 0.5821 0.5743 0.1417 0.071 Uiso 1 1 calc R . .
C13 C 0.59271(12) 0.53698(17) 0.02554(19) 0.0760(9) Uani 1 1 d . . .
H13 H 0.5726 0.4905 0.0284 0.091 Uiso 1 1 calc R A .
C14 C 0.61555(11) 0.55361(17) -0.04748(18) 0.0703(8) Uani 1 1 d . A .
C15 C 0.64543(10) 0.62273(16) -0.04844(16) 0.0607(7) Uani 1 1 d . . .
H15 H 0.6612 0.6360 -0.0967 0.073 Uiso 1 1 calc R A .
C16 C 0.65257(9) 0.67287(14) 0.02074(15) 0.0533(7) Uani 1 1 d . A .
H16 H 0.6733 0.7186 0.0181 0.064 Uiso 1 1 calc R . .
C17 C 0.60988(18) 0.4954(3) -0.1216(3) 0.1096(13) Uani 1 1 d . . .
C18 C 0.5542(12) 0.4687(17) -0.1418(12) 0.129(6) Uani 0.79(2) 1 d P A 1
H18A H 0.5407 0.4475 -0.0923 0.194 Uiso 0.79(2) 1 calc PR A 1
H18B H 0.5530 0.4274 -0.1841 0.194 Uiso 0.79(2) 1 calc PR A 1
H18C H 0.5339 0.5143 -0.1618 0.194 Uiso 0.79(2) 1 calc PR A 1
C19 C 0.6363(5) 0.5267(6) -0.1978(4) 0.133(4) Uani 0.79(2) 1 d P A 1
H19A H 0.6186 0.5741 -0.2196 0.200 Uiso 0.79(2) 1 calc PR A 1
H19B H 0.6351 0.4854 -0.2400 0.200 Uiso 0.79(2) 1 calc PR A 1
H19C H 0.6716 0.5400 -0.1812 0.200 Uiso 0.79(2) 1 calc PR A 1
C20 C 0.6426(4) 0.4173(5) -0.0937(8) 0.131(4) Uani 0.79(2) 1 d P A 1
H20A H 0.6779 0.4325 -0.0800 0.197 Uiso 0.79(2) 1 calc PR A 1
H20B H 0.6408 0.3787 -0.1385 0.197 Uiso 0.79(2) 1 calc PR A 1
H20C H 0.6288 0.3935 -0.0456 0.197 Uiso 0.79(2) 1 calc PR A 1
C18' C 0.558(5) 0.450(6) -0.112(4) 0.13(2) Uani 0.21(2) 1 d P A 2
H18D H 0.5628 0.4097 -0.0693 0.196 Uiso 0.21(2) 1 calc PR A 2
H18E H 0.5468 0.4241 -0.1642 0.196 Uiso 0.21(2) 1 calc PR A 2
H18F H 0.5322 0.4880 -0.0978 0.196 Uiso 0.21(2) 1 calc PR A 2
C19' C 0.594(2) 0.5537(16) -0.1996(14) 0.129(13) Uani 0.21(2) 1 d P A 2
H19D H 0.5602 0.5758 -0.1938 0.194 Uiso 0.21(2) 1 calc PR A 2
H19E H 0.5935 0.5230 -0.2505 0.194 Uiso 0.21(2) 1 calc PR A 2
H19F H 0.6185 0.5970 -0.2011 0.194 Uiso 0.21(2) 1 calc PR A 2
C20' C 0.6505(16) 0.436(3) -0.142(3) 0.143(14) Uani 0.21(2) 1 d P A 2
H20D H 0.6717 0.4231 -0.0922 0.214 Uiso 0.21(2) 1 calc PR A 2
H20E H 0.6716 0.4601 -0.1822 0.214 Uiso 0.21(2) 1 calc PR A 2
H20F H 0.6345 0.3880 -0.1650 0.214 Uiso 0.21(2) 1 calc PR A 2
C21 C 0.65480(8) 0.84919(13) 0.39803(14) 0.0443(6) Uani 1 1 d . A .
C22 C 0.63338(10) 0.92648(14) 0.39459(15) 0.0551(7) Uani 1 1 d . . .
H22 H 0.6139 0.9431 0.3466 0.066 Uiso 1 1 calc R A .
C23 C 0.64076(10) 0.97906(15) 0.46190(17) 0.0608(7) Uani 1 1 d . A .
H23 H 0.6262 1.0306 0.4577 0.073 Uiso 1 1 calc R . .
C24 C 0.66914(10) 0.95730(15) 0.53544(16) 0.0544(7) Uani 1 1 d . . .
C25 C 0.69007(9) 0.88020(15) 0.53834(16) 0.0556(7) Uani 1 1 d . A .
H25 H 0.7092 0.8632 0.5865 0.067 Uiso 1 1 calc R . .
C26 C 0.68316(9) 0.82772(14) 0.47093(15) 0.0518(6) Uani 1 1 d . . .
H26 H 0.6981 0.7765 0.4750 0.062 Uiso 1 1 calc R A .
C27 C 0.67621(12) 1.01777(17) 0.60786(19) 0.0721(8) Uani 1 1 d . A .
C28 C 0.6885(15) 0.976(2) 0.692(2) 0.098(7) Uani 0.50(5) 1 d P A 1
H28A H 0.6595 0.9434 0.7057 0.147 Uiso 0.50(5) 1 calc PR A 1
H28B H 0.6956 1.0158 0.7351 0.147 Uiso 0.50(5) 1 calc PR A 1
H28C H 0.7182 0.9413 0.6894 0.147 Uiso 0.50(5) 1 calc PR A 1
C29 C 0.6276(13) 1.0703(19) 0.613(2) 0.097(6) Uani 0.50(5) 1 d P A 1
H29A H 0.6234 1.1047 0.5643 0.146 Uiso 0.50(5) 1 calc PR A 1
H29B H 0.6311 1.1032 0.6621 0.146 Uiso 0.50(5) 1 calc PR A 1
H29C H 0.5979 1.0359 0.6144 0.146 Uiso 0.50(5) 1 calc PR A 1
C30 C 0.7217(15) 1.074(2) 0.589(3) 0.090(6) Uani 0.50(5) 1 d P A 1
H30A H 0.7527 1.0426 0.5874 0.136 Uiso 0.50(5) 1 calc PR A 1
H30B H 0.7265 1.1148 0.6313 0.136 Uiso 0.50(5) 1 calc PR A 1
H30C H 0.7141 1.0998 0.5355 0.136 Uiso 0.50(5) 1 calc PR A 1
C28' C 0.7076(13) 0.980(2) 0.685(2) 0.090(6) Uani 0.50(5) 1 d P A 2
H28D H 0.6901 0.9327 0.7030 0.135 Uiso 0.50(5) 1 calc PR A 2
H28E H 0.7107 1.0190 0.7295 0.135 Uiso 0.50(5) 1 calc PR A 2
H28F H 0.7414 0.9652 0.6699 0.135 Uiso 0.50(5) 1 calc PR A 2
C29' C 0.6236(14) 1.0444(19) 0.636(2) 0.096(5) Uani 0.50(5) 1 d P A 2
H29D H 0.6036 1.0690 0.5901 0.144 Uiso 0.50(5) 1 calc PR A 2
H29E H 0.6288 1.0829 0.6809 0.144 Uiso 0.50(5) 1 calc PR A 2
H29F H 0.6056 0.9979 0.6551 0.144 Uiso 0.50(5) 1 calc PR A 2
C30' C 0.7060(17) 1.092(2) 0.578(3) 0.104(8) Uani 0.50(5) 1 d P A 2
H30D H 0.7360 1.0735 0.5523 0.156 Uiso 0.50(5) 1 calc PR A 2
H30E H 0.7164 1.1255 0.6252 0.156 Uiso 0.50(5) 1 calc PR A 2
H30F H 0.6842 1.1220 0.5385 0.156 Uiso 0.50(5) 1 calc PR A 2
C31 C 0.54135(9) 0.74906(13) 0.16047(14) 0.0417(6) Uani 1 1 d . A .
C32 C 0.53602(10) 0.75701(14) 0.07350(15) 0.0506(6) Uani 1 1 d . . .
H32 H 0.5655 0.7545 0.0442 0.061 Uiso 1 1 calc R A .
C33 C 0.48878(10) 0.76845(15) 0.02943(15) 0.0525(6) Uani 1 1 d . A .
C34 C 0.44553(9) 0.77275(15) 0.07463(15) 0.0520(6) Uani 1 1 d . . .
H34 H 0.4132 0.7773 0.0456 0.062 Uiso 1 1 calc R A .
C35 C 0.44833(9) 0.77056(13) 0.16194(14) 0.0430(6) Uani 1 1 d . . .
C36 C 0.49718(8) 0.75846(12) 0.20477(13) 0.0393(5) Uani 1 1 d . . .
C37 C 0.48415(12) 0.7750(2) -0.06583(17) 0.0758(9) Uani 1 1 d . . .
C38 C 0.4523(6) 0.8490(8) -0.0925(7) 0.109(4) Uani 0.561(15) 1 d P A 1
H38A H 0.4442 0.8476 -0.1518 0.164 Uiso 0.561(15) 1 calc PR A 1
H38B H 0.4716 0.8972 -0.0778 0.164 Uiso 0.561(15) 1 calc PR A 1
H38C H 0.4209 0.8490 -0.0647 0.164 Uiso 0.561(15) 1 calc PR A 1
C39 C 0.5348(3) 0.7734(9) -0.1063(4) 0.110(4) Uani 0.561(15) 1 d P A 1
H39A H 0.5288 0.7873 -0.1643 0.164 Uiso 0.561(15) 1 calc PR A 1
H39B H 0.5495 0.7201 -0.1013 0.164 Uiso 0.561(15) 1 calc PR A 1
H39C H 0.5582 0.8119 -0.0791 0.164 Uiso 0.561(15) 1 calc PR A 1
C40 C 0.4518(6) 0.7000(7) -0.1005(4) 0.137(6) Uani 0.561(15) 1 d P A 1
H40A H 0.4175 0.7031 -0.0825 0.206 Uiso 0.561(15) 1 calc PR A 1
H40B H 0.4681 0.6509 -0.0798 0.206 Uiso 0.561(15) 1 calc PR A 1
H40C H 0.4502 0.7002 -0.1605 0.206 Uiso 0.561(15) 1 calc PR A 1
C38' C 0.4320(7) 0.8007(13) -0.1040(9) 0.124(6) Uani 0.439(15) 1 d P A 2
H38D H 0.4079 0.7571 -0.0999 0.185 Uiso 0.439(15) 1 calc PR A 2
H38E H 0.4344 0.8143 -0.1617 0.185 Uiso 0.439(15) 1 calc PR A 2
H38F H 0.4204 0.8472 -0.0748 0.185 Uiso 0.439(15) 1 calc PR A 2
C39' C 0.5241(6) 0.8426(12) -0.0887(7) 0.132(6) Uani 0.439(15) 1 d P A 2
H39D H 0.5265 0.8432 -0.1481 0.198 Uiso 0.439(15) 1 calc PR A 2
H39E H 0.5574 0.8309 -0.0611 0.198 Uiso 0.439(15) 1 calc PR A 2
H39F H 0.5125 0.8947 -0.0709 0.198 Uiso 0.439(15) 1 calc PR A 2
C40' C 0.5036(7) 0.6969(8) -0.1028(5) 0.124(6) Uani 0.439(15) 1 d P A 2
H40D H 0.4815 0.6528 -0.0896 0.185 Uiso 0.439(15) 1 calc PR A 2
H40E H 0.5381 0.6863 -0.0797 0.185 Uiso 0.439(15) 1 calc PR A 2
H40F H 0.5034 0.7024 -0.1623 0.185 Uiso 0.439(15) 1 calc PR A 2
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
O2 N1 O1 121.9(4) .
O2 N1 C2 116.8(4) .
O1 N1 C2 121.2(4) .
O2' N1' O1' 124.3(9) .
O2' N1' C3 110.7(8) .
O1' N1' C3 125.0(9) .
C2 C1 C6 119.6(3) .
C2 C1 H1 120.2 .
C6 C1 H1 120.2 .
C1 C2 C3 122.6(2) .
C1 C2 N1 122.0(3) .
C3 C2 N1 115.4(3) .
C1 C2 H2 118.7 .
C3 C2 H2 118.7 .
N1 C2 H2 3.5 .
N1' C3 C4 129.7(5) .
N1' C3 C2 111.3(5) .
C4 C3 C2 119.0(3) .
N1' C3 H3 9.3 .
C4 C3 H3 120.5 .
C2 C3 H3 120.5 .
C3 C4 C5 121.8(3) .
C3 C4 H4 119.1 .
C5 C4 H4 119.1 .
C10 C5 C4 122.2(2) .
C10 C5 C6 119.5(2) .
C4 C5 C6 118.2(2) .
C7 C6 C1 122.1(2) .
C7 C6 C5 119.5(2) .
C1 C6 C5 118.3(2) .
C8 C7 C6 119.1(2) .
C8 C7 C11 121.3(2) .
C6 C7 C11 119.60(19) .
C7 C8 C9 119.7(2) .
C7 C8 C31 123.1(2) .
C9 C8 C31 117.00(19) .
C10 C9 C8 118.87(19) .
C10 C9 C35 124.1(2) 2_655
C8 C9 C35 116.9(2) 2_655
C9 C10 C5 119.6(2) .
C9 C10 C21 122.44(19) .
C5 C10 C21 117.8(2) .
C16 C11 C12 116.5(2) .
C16 C11 C7 124.0(2) .
C12 C11 C7 119.6(2) .
C13 C12 C11 121.4(2) .
C13 C12 H12 119.3 .
C11 C12 H12 119.3 .
C12 C13 C14 122.0(2) .
C12 C13 H13 119.0 .
C14 C13 H13 119.0 .
C15 C14 C13 116.9(2) .
C15 C14 C17 122.0(3) .
C13 C14 C17 121.0(3) .
C14 C15 C16 121.6(2) .
C14 C15 H15 119.2 .
C16 C15 H15 119.2 .
C15 C16 C11 121.6(2) .
C15 C16 H16 119.2 .
C11 C16 H16 119.2 .
C20' C17 C18 116.2(18) .
C20' C17 C14 123.7(15) .
C18 C17 C14 112.3(10) .
C20' C17 C19 71.1(16) .
C18 C17 C19 113.8(9) .
C14 C17 C19 112.8(4) .
C20' C17 C18' 110(4) .
C18 C17 C18' 21(4) .
C14 C17 C18' 105(3) .
C19 C17 C18' 133(3) .
C20' C17 C20 33.0(16) .
C18 C17 C20 107.7(11) .
C14 C17 C20 105.8(5) .
C19 C17 C20 103.6(5) .
C18' C17 C20 92(4) .
C20' C17 C19' 111.2(15) .
C18 C17 C19' 79.9(17) .
C14 C17 C19' 103.6(8) .
C19 C17 C19' 44.2(14) .
C18' C17 C19' 101(3) .
C20 C17 C19' 143.6(13) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
C17 C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
C17 C19 H19C 109.5 .
C17 C20 H20A 109.5 .
C17 C20 H20B 109.5 .
C17 C20 H20C 109.5 .
C17 C18' H18D 109.5 .
C17 C18' H18E 109.5 .
H18D C18' H18E 109.5 .
C17 C18' H18F 109.5 .
H18D C18' H18F 109.5 .
H18E C18' H18F 109.5 .
C17 C19' H19D 109.5 .
C17 C19' H19E 109.5 .
H19D C19' H19E 109.5 .
C17 C19' H19F 109.5 .
H19D C19' H19F 109.5 .
H19E C19' H19F 109.5 .
C17 C20' H20D 109.5 .
C17 C20' H20E 109.5 .
H20D C20' H20E 109.5 .
C17 C20' H20F 109.5 .
H20D C20' H20F 109.5 .
H20E C20' H20F 109.5 .
C26 C21 C22 117.0(2) .
C26 C21 C10 124.0(2) .
C22 C21 C10 118.9(2) .
C23 C22 C21 120.8(2) .
C23 C22 H22 119.6 .
C21 C22 H22 119.6 .
C22 C23 C24 122.2(2) .
C22 C23 H23 118.9 .
C24 C23 H23 118.9 .
C25 C24 C23 116.6(2) .
C25 C24 C27 123.3(2) .
C23 C24 C27 120.1(2) .
C24 C25 C26 121.4(2) .
C24 C25 H25 119.3 .
C26 C25 H25 119.3 .
C21 C26 C25 122.0(2) .
C21 C26 H26 119.0 .
C25 C26 H26 119.0 .
C24 C27 C28 112.4(13) .
C24 C27 C29' 110.7(13) .
C28 C27 C29' 89.8(13) .
C24 C27 C29 110.7(12) .
C28 C27 C29 109.0(14) .
C29' C27 C29 22.0(11) .
C24 C27 C30' 108.2(18) .
C28 C27 C30' 123.9(18) .
C29' C27 C30' 110.2(15) .
C29 C27 C30' 90.2(14) .
C24 C27 C30 106.6(16) .
C28 C27 C30 109.7(17) .
C29' C27 C30 126.6(14) .
C29 C27 C30 108.3(13) .
C30' C27 C30 19.3(17) .
C24 C27 C28' 111.6(13) .
C28 C27 C28' 19.5(17) .
C29' C27 C28' 107.5(14) .
C29 C27 C28' 124.5(15) .
C30' C27 C28' 108.5(16) .
C30 C27 C28' 92.1(15) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
C27 C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
C27 C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
C27 C30 H30C 109.5 .
C27 C28' H28D 109.5 .
C27 C28' H28E 109.5 .
H28D C28' H28E 109.5 .
C27 C28' H28F 109.5 .
H28D C28' H28F 109.5 .
H28E C28' H28F 109.5 .
C27 C29' H29D 109.5 .
C27 C29' H29E 109.5 .
H29D C29' H29E 109.5 .
C27 C29' H29F 109.5 .
H29D C29' H29F 109.5 .
H29E C29' H29F 109.5 .
C27 C30' H30D 109.5 .
C27 C30' H30E 109.5 .
H30D C30' H30E 109.5 .
C27 C30' H30F 109.5 .
H30D C30' H30F 109.5 .
H30E C30' H30F 109.5 .
C32 C31 C36 118.3(2) .
C32 C31 C8 121.5(2) .
C36 C31 C8 119.8(2) .
C33 C32 C31 122.6(2) .
C33 C32 H32 118.7 .
C31 C32 H32 118.7 .
C32 C33 C34 117.6(2) .
C32 C33 C37 121.3(2) .
C34 C33 C37 121.1(2) .
C33 C34 C35 122.9(2) .
C33 C34 H34 118.6 .
C35 C34 H34 118.6 .
C34 C35 C36 117.8(2) .
C34 C35 C9 122.5(2) 2_655
C36 C35 C9 119.3(2) 2_655
C31 C36 C35 120.5(2) .
C31 C36 C36 119.0(3) 2_655
C35 C36 C36 120.4(2) 2_655
C38' C37 C39 128.0(7) .
C38' C37 C38 37.3(6) .
C39 C37 C38 111.5(6) .
C38' C37 C40' 113.3(8) .
C39 C37 C40' 59.4(6) .
C38 C37 C40' 139.6(6) .
C38' C37 C33 115.2(7) .
C39 C37 C33 115.2(4) .
C38 C37 C33 109.8(5) .
C40' C37 C33 109.1(4) .
C38' C37 C40 68.8(7) .
C39 C37 C40 107.0(6) .
C38 C37 C40 105.6(6) .
C40' C37 C40 51.7(6) .
C33 C37 C40 107.3(3) .
C38' C37 C39' 107.0(8) .
C39 C37 C39' 46.0(6) .
C38 C37 C39' 73.8(7) .
C40' C37 C39' 105.1(8) .
C33 C37 C39' 106.3(5) .
C40 C37 C39' 144.3(6) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
C37 C38 H38C 109.5 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
C37 C39 H39C 109.5 .
C37 C40 H40A 109.5 .
C37 C40 H40B 109.5 .
C37 C40 H40C 109.5 .
C37 C38' H38D 109.5 .
C37 C38' H38E 109.5 .
H38D C38' H38E 109.5 .
C37 C38' H38F 109.5 .
H38D C38' H38F 109.5 .
H38E C38' H38F 109.5 .
C37 C39' H39D 109.5 .
C37 C39' H39E 109.5 .
H39D C39' H39E 109.5 .
C37 C39' H39F 109.5 .
H39D C39' H39F 109.5 .
H39E C39' H39F 109.5 .
C37 C40' H40D 109.5 .
C37 C40' H40E 109.5 .
H40D C40' H40E 109.5 .
C37 C40' H40F 109.5 .
H40D C40' H40F 109.5 .
H40E C40' H40F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 O2 1.192(4) .
N1 O1 1.208(5) .
N1 C2 1.449(4) .
N1' O2' 1.217(9) .
N1' O1' 1.236(10) .
N1' C3 1.327(8) .
C1 C2 1.362(4) .
C1 C6 1.423(3) .
C1 H1 0.9300 .
C2 C3 1.391(4) .
C2 H2 0.9300 .
C3 C4 1.348(3) .
C3 H3 0.9300 .
C4 C5 1.426(3) .
C4 H4 0.9300 .
C5 C10 1.421(3) .
C5 C6 1.427(3) .
C6 C7 1.419(3) .
C7 C8 1.396(3) .
C7 C11 1.493(3) .
C8 C9 1.438(3) .
C8 C31 1.479(3) .
C9 C10 1.393(3) .
C9 C35 1.485(3) 2_655
C10 C21 1.493(3) .
C11 C16 1.391(3) .
C11 C12 1.393(3) .
C12 C13 1.377(3) .
C12 H12 0.9300 .
C13 C14 1.383(4) .
C13 H13 0.9300 .
C14 C15 1.380(4) .
C14 C17 1.527(4) .
C15 C16 1.386(3) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C20' 1.49(4) .
C17 C18 1.52(3) .
C17 C19 1.537(8) .
C17 C18' 1.56(12) .
C17 C20 1.588(12) .
C17 C19' 1.61(3) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C18' H18D 0.9600 .
C18' H18E 0.9600 .
C18' H18F 0.9600 .
C19' H19D 0.9600 .
C19' H19E 0.9600 .
C19' H19F 0.9600 .
C20' H20D 0.9600 .
C20' H20E 0.9600 .
C20' H20F 0.9600 .
C21 C26 1.380(3) .
C21 C22 1.390(3) .
C22 C23 1.387(3) .
C22 H22 0.9300 .
C23 C24 1.389(3) .
C23 H23 0.9300 .
C24 C25 1.382(3) .
C24 C27 1.532(4) .
C25 C26 1.386(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.54(4) .
C27 C29' 1.54(4) .
C27 C29 1.54(3) .
C27 C30' 1.54(5) .
C27 C30 1.55(4) .
C27 C28' 1.56(4) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 0.9600 .
C29' H29D 0.9600 .
C29' H29E 0.9600 .
C29' H29F 0.9600 .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
C31 C32 1.399(3) .
C31 C36 1.405(3) .
C32 C33 1.381(3) .
C32 H32 0.9300 .
C33 C34 1.387(3) .
C33 C37 1.529(3) .
C34 C35 1.399(3) .
C34 H34 0.9300 .
C35 C36 1.409(3) .
C35 C9 1.485(3) 2_655
C36 C36 1.449(4) 2_655
C37 C38' 1.504(16) .
C37 C39 1.513(8) .
C37 C38 1.516(12) .
C37 C40' 1.521(11) .
C37 C40 1.572(9) .
C37 C39' 1.585(12) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C38' H38D 0.9600 .
C38' H38E 0.9600 .
C38' H38F 0.9600 .
C39' H39D 0.9600 .
C39' H39E 0.9600 .
C39' H39F 0.9600 .
C40' H40D 0.9600 .
C40' H40E 0.9600 .
C40' H40F 0.9600 .
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_4
C6 C1 C2 C3 0.4(4) . .
C6 C1 C2 N1 -178.1(2) . .
O2 N1 C2 C1 6.1(5) . .
O1 N1 C2 C1 -173.3(4) . .
O2 N1 C2 C3 -172.5(3) . .
O1 N1 C2 C3 8.2(5) . .
O2' N1' C3 C4 7.7(11) . .
O1' N1' C3 C4 -173.3(7) . .
O2' N1' C3 C2 -173.9(7) . .
O1' N1' C3 C2 5.1(11) . .
C1 C2 C3 N1' -175.7(4) . .
N1 C2 C3 N1' 2.9(5) . .
C1 C2 C3 C4 3.0(4) . .
N1 C2 C3 C4 -178.5(3) . .
N1' C3 C4 C5 177.6(5) . .
C2 C3 C4 C5 -0.7(4) . .
C3 C4 C5 C10 173.7(2) . .
C3 C4 C5 C6 -4.7(3) . .
C2 C1 C6 C7 170.4(2) . .
C2 C1 C6 C5 -5.8(3) . .
C10 C5 C6 C7 13.0(3) . .
C4 C5 C6 C7 -168.5(2) . .
C10 C5 C6 C1 -170.6(2) . .
C4 C5 C6 C1 7.8(3) . .
C1 C6 C7 C8 179.9(2) . .
C5 C6 C7 C8 -3.9(3) . .
C1 C6 C7 C11 2.6(3) . .
C5 C6 C7 C11 178.8(2) . .
C6 C7 C8 C9 -13.4(3) . .
C11 C7 C8 C9 163.86(19) . .
C6 C7 C8 C31 161.7(2) . .
C11 C7 C8 C31 -21.0(3) . .
C7 C8 C9 C10 21.9(3) . .
C31 C8 C9 C10 -153.5(2) . .
C7 C8 C9 C35 -154.24(19) . 2_655
C31 C8 C9 C35 30.4(3) . 2_655
C8 C9 C10 C5 -12.6(3) . .
C35 C9 C10 C5 163.28(19) 2_655 .
C8 C9 C10 C21 162.4(2) . .
C35 C9 C10 C21 -21.8(3) 2_655 .
C4 C5 C10 C9 177.1(2) . .
C6 C5 C10 C9 -4.6(3) . .
C4 C5 C10 C21 1.9(3) . .
C6 C5 C10 C21 -179.8(2) . .
C8 C7 C11 C16 124.5(2) . .
C6 C7 C11 C16 -58.2(3) . .
C8 C7 C11 C12 -55.2(3) . .
C6 C7 C11 C12 122.0(2) . .
C16 C11 C12 C13 1.1(4) . .
C7 C11 C12 C13 -179.2(2) . .
C11 C12 C13 C14 -1.5(4) . .
C12 C13 C14 C15 0.6(5) . .
C12 C13 C14 C17 177.7(3) . .
C13 C14 C15 C16 0.5(4) . .
C17 C14 C15 C16 -176.5(3) . .
C14 C15 C16 C11 -0.8(4) . .
C12 C11 C16 C15 0.0(4) . .
C7 C11 C16 C15 -179.7(2) . .
C15 C14 C17 C20' 76(2) . .
C13 C14 C17 C20' -101(2) . .
C15 C14 C17 C18 -135.7(11) . .
C13 C14 C17 C18 47.5(12) . .
C15 C14 C17 C19 -5.5(8) . .
C13 C14 C17 C19 177.7(7) . .
C15 C14 C17 C18' -157(4) . .
C13 C14 C17 C18' 26(4) . .
C15 C14 C17 C20 107.1(5) . .
C13 C14 C17 C20 -69.8(6) . .
C15 C14 C17 C19' -51(2) . .
C13 C14 C17 C19' 132(2) . .
C9 C10 C21 C26 120.8(2) . .
C5 C10 C21 C26 -64.2(3) . .
C9 C10 C21 C22 -60.8(3) . .
C5 C10 C21 C22 114.3(2) . .
C26 C21 C22 C23 0.3(3) . .
C10 C21 C22 C23 -178.3(2) . .
C21 C22 C23 C24 -0.6(4) . .
C22 C23 C24 C25 0.3(4) . .
C22 C23 C24 C27 179.9(2) . .
C23 C24 C25 C26 0.3(4) . .
C27 C24 C25 C26 -179.3(2) . .
C22 C21 C26 C25 0.3(3) . .
C10 C21 C26 C25 178.8(2) . .
C24 C25 C26 C21 -0.6(4) . .
C25 C24 C27 C28 -23.4(16) . .
C23 C24 C27 C28 157.1(16) . .
C25 C24 C27 C29' -122.1(12) . .
C23 C24 C27 C29' 58.4(13) . .
C25 C24 C27 C29 -145.5(14) . .
C23 C24 C27 C29 34.9(15) . .
C25 C24 C27 C30' 117.0(16) . .
C23 C24 C27 C30' -62.6(16) . .
C25 C24 C27 C30 96.9(12) . .
C23 C24 C27 C30 -82.7(12) . .
C25 C24 C27 C28' -2.3(13) . .
C23 C24 C27 C28' 178.1(13) . .
C7 C8 C31 C32 -25.2(3) . .
C9 C8 C31 C32 150.0(2) . .
C7 C8 C31 C36 161.6(2) . .
C9 C8 C31 C36 -23.2(3) . .
C36 C31 C32 C33 -4.3(3) . .
C8 C31 C32 C33 -177.7(2) . .
C31 C32 C33 C34 0.6(4) . .
C31 C32 C33 C37 -178.6(2) . .
C32 C33 C34 C35 3.7(4) . .
C37 C33 C34 C35 -177.1(2) . .
C33 C34 C35 C36 -4.0(3) . .
C33 C34 C35 C9 -177.0(2) . 2_655
C32 C31 C36 C35 3.9(3) . .
C8 C31 C36 C35 177.36(19) . .
C32 C31 C36 C36 -173.92(15) . 2_655
C8 C31 C36 C36 -0.4(2) . 2_655
C34 C35 C36 C31 0.1(3) . .
C9 C35 C36 C31 173.36(18) 2_655 .
C34 C35 C36 C36 177.83(15) . 2_655
C9 C35 C36 C36 -8.9(2) 2_655 2_655
C32 C33 C37 C38' -170.5(10) . .
C34 C33 C37 C38' 10.3(10) . .
C32 C33 C37 C39 -3.7(8) . .
C34 C33 C37 C39 177.1(7) . .
C32 C33 C37 C38 -130.5(7) . .
C34 C33 C37 C38 50.3(7) . .
C32 C33 C37 C40' 60.7(8) . .
C34 C33 C37 C40' -118.5(8) . .
C32 C33 C37 C40 115.3(7) . .
C34 C33 C37 C40 -63.9(7) . .
C32 C33 C37 C39' -52.2(9) . .
C34 C33 C37 C39' 128.6(8) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 -0.011 235.5 0.0
2 0.000 0.500 -0.006 235.5 0.0
3 0.726 0.491 0.103 40.9 -0.5
4 0.226 0.991 0.103 40.9 -0.5
5 0.774 -0.009 0.397 40.9 0.0
6 0.274 0.491 0.397 40.9 0.0
7 0.226 0.009 0.603 40.9 -0.5
8 0.726 0.509 0.603 40.9 -0.5
9 0.774 0.009 0.897 40.9 0.0
10 0.274 0.509 0.897 40.9 0.0
