#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:51:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/64/7156454.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_7156454
loop_
_publ_author_name
'Liu, Qiuhua'
'Zhang, Jinjin'
'Tang, Min'
'Yang, Yan'
'Zhang, Jian'
'Zhou, Zaichun'
_publ_section_title
;
 Geometric deconstruction of core and electron activation of a π-system
 in a series of deformed porphyrins: mimics of heme.
;
_journal_issue                   41
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7725
_journal_page_last               7736
_journal_paper_doi               10.1039/c8ob01959b
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         'C68 H76 N4 O4'
_chemical_formula_sum            'C68 H76 N4 O4'
_chemical_formula_weight         1013.32
_chemical_name_systematic        oDL4tTtPP
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                103.061(7)
_cell_angle_beta                 96.845(8)
_cell_angle_gamma                96.377(7)
_cell_formula_units_Z            2
_cell_length_a                   14.6170(15)
_cell_length_b                   14.7467(11)
_cell_length_c                   16.7737(16)
_cell_measurement_reflns_used    2612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0190
_cell_measurement_theta_min      3.0450
_cell_volume                     3461.2(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22286
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.249
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_min         2.735
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1088
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform, methanol'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
;
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12354
_refine_ls_number_restraints     2118
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.1260
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1909P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3181
_refine_ls_wR_factor_ref         0.3780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4086
_reflns_number_total             12354
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ob01959b2.cif
_cod_data_source_block           oDL4tTtPP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 7156452--7156463.cif.
;
_cod_database_code               7156454
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.973
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N1 N 0.4618(3) 1.0446(3) 0.8946(3) 0.0684(11) Uani 1 1 d . U
H1A H 0.475899 1.026305 0.939115 0.082 Uiso 1 1 calc R U
N2 N 0.5443(3) 0.8862(3) 0.9321(3) 0.0680(10) Uani 1 1 d . U
N3 N 0.0371(3) 0.5104(3) -0.1159(3) 0.0675(11) Uani 1 1 d . U
H3A H 0.022407 0.506730 -0.068419 0.081 Uiso 1 1 calc R U
N4 N 0.0406(3) 0.6372(3) 0.0448(3) 0.0649(10) Uani 1 1 d . U
H4A H 0.031514 0.576837 0.028359 0.078 Uiso 1 1 calc R U
O1 O 0.7830(3) 0.8034(3) 1.0130(3) 0.0933(12) Uani 1 1 d . U
O2 O 0.7009(3) 0.9390(3) 0.7790(3) 0.0863(11) Uani 1 1 d . U
O3 O 0.1750(3) 0.7656(3) 0.2735(2) 0.0830(7) Uani 1 1 d . U
O4 O 0.2670(3) 0.7608(3) -0.0001(2) 0.0806(7) Uani 1 1 d . U
C1 C 0.4186(4) 1.1238(4) 0.8892(4) 0.0730(14) Uani 1 1 d . U
C2 C 0.4065(4) 1.1289(5) 0.8045(4) 0.0862(16) Uani 1 1 d . U
H2B H 0.378990 1.174845 0.784500 0.103 Uiso 1 1 calc R U
C3 C 0.4408(4) 1.0571(5) 0.7578(4) 0.0839(15) Uani 1 1 d . U
H3B H 0.441512 1.044499 0.700998 0.101 Uiso 1 1 calc R U
C4 C 0.4780(4) 1.0012(4) 0.8172(4) 0.0731(13) Uani 1 1 d . U
C5 C 0.5164(4) 0.9208(4) 0.7943(4) 0.0767(13) Uani 1 1 d . U
C6 C 0.5417(4) 0.8635(4) 0.8485(4) 0.0788(14) Uani 1 1 d . U
C7 C 0.5730(4) 0.7741(4) 0.8238(4) 0.0826(15) Uani 1 1 d . U
H7A H 0.576518 0.742092 0.769994 0.099 Uiso 1 1 calc R U
C8 C 0.5965(4) 0.7449(4) 0.8935(4) 0.0811(15) Uani 1 1 d . U
H8A H 0.617743 0.688387 0.896222 0.097 Uiso 1 1 calc R U
C9 C 0.5831(4) 0.8151(4) 0.9604(4) 0.0785(15) Uani 1 1 d . U
C10 C 0.6026(4) 0.8125(4) 1.0435(4) 0.0762(14) Uani 1 1 d . U
C11 C 0.6520(4) 0.7341(4) 1.0618(4) 0.0796(14) Uani 1 1 d . U
C12 C 0.6109(4) 0.6653(4) 1.0931(4) 0.0886(16) Uani 1 1 d . U
H12A H 0.550418 0.667933 1.104682 0.106 Uiso 1 1 calc R U
C13 C 0.6565(4) 0.5894(4) 1.1091(5) 0.0925(17) Uani 1 1 d . U
C14 C 0.7443(5) 0.5863(5) 1.0875(5) 0.105(2) Uani 1 1 d . U
H14A H 0.775280 0.536381 1.094854 0.126 Uiso 1 1 calc R U
C15 C 0.7879(4) 0.6549(5) 1.0551(5) 0.0989(18) Uani 1 1 d . U
H15A H 0.847933 0.651734 1.042605 0.119 Uiso 1 1 calc R U
C16 C 0.7413(4) 0.7291(4) 1.0413(4) 0.0877(16) Uani 1 1 d . U
C17 C 0.6106(5) 0.5136(4) 1.1459(5) 0.0977(19) Uani 1 1 d . U
C18 C 0.5095(5) 0.5209(5) 1.1534(6) 0.119(2) Uani 1 1 d . U
H18A H 0.484499 0.471537 1.176879 0.179 Uiso 1 1 calc R U
H18B H 0.504769 0.580764 1.188637 0.179 Uiso 1 1 calc R U
H18C H 0.475127 0.514870 1.099627 0.179 Uiso 1 1 calc R U
C19 C 0.6645(6) 0.5261(5) 1.2352(5) 0.114(2) Uani 1 1 d . U
H19A H 0.729133 0.521731 1.232169 0.171 Uiso 1 1 calc R U
H19B H 0.658619 0.586500 1.268862 0.171 Uiso 1 1 calc R U
H19C H 0.638867 0.477599 1.259294 0.171 Uiso 1 1 calc R U
C20 C 0.6191(5) 0.4151(4) 1.0961(5) 0.111(2) Uani 1 1 d . U
H20A H 0.683357 0.410600 1.091345 0.167 Uiso 1 1 calc R U
H20B H 0.595600 0.369234 1.123835 0.167 Uiso 1 1 calc R U
H20C H 0.583803 0.403782 1.041901 0.167 Uiso 1 1 calc R U
C21 C 0.8384(4) 0.7789(5) 0.9452(4) 0.0934(17) Uani 1 1 d . U
H21A H 0.887911 0.744846 0.960845 0.112 Uiso 1 1 calc R U
H21B H 0.799370 0.740516 0.895580 0.112 Uiso 1 1 calc R U
C22 C 0.8769(4) 0.8700(5) 0.9316(5) 0.0982(18) Uani 1 1 d . U
H22A H 0.923598 0.858911 0.895308 0.118 Uiso 1 1 calc R U
H22B H 0.908318 0.909440 0.984222 0.118 Uiso 1 1 calc R U
C23 C 0.8060(4) 0.9255(5) 0.8937(4) 0.0908(17) Uani 1 1 d . U
H23A H 0.751864 0.924550 0.922063 0.109 Uiso 1 1 calc R U
H23B H 0.834053 0.990537 0.903488 0.109 Uiso 1 1 calc R U
C24 C 0.7742(4) 0.8865(5) 0.8012(4) 0.0958(18) Uani 1 1 d . U
H24A H 0.825501 0.895169 0.770652 0.115 Uiso 1 1 calc R U
H24B H 0.750868 0.819963 0.789214 0.115 Uiso 1 1 calc R U
C25 C 0.6414(4) 0.9011(5) 0.7074(4) 0.0895(16) Uani 1 1 d . U
C26 C 0.6687(6) 0.8741(6) 0.6325(5) 0.116(2) Uani 1 1 d . U
H26A H 0.732086 0.878635 0.629488 0.139 Uiso 1 1 calc R U
C27 C 0.6066(6) 0.8401(6) 0.5603(5) 0.127(2) Uani 1 1 d . U
H27A H 0.627649 0.815407 0.510862 0.153 Uiso 1 1 calc R U
C28 C 0.5125(5) 0.8431(7) 0.5624(5) 0.125(2) Uani 1 1 d . U
C29 C 0.4848(5) 0.8646(5) 0.6375(4) 0.1075(19) Uani 1 1 d . U
H29A H 0.421248 0.859528 0.639952 0.129 Uiso 1 1 calc R U
C30 C 0.5458(4) 0.8938(5) 0.7111(4) 0.0884(15) Uani 1 1 d . U
C31 C 0.4531(5) 0.8191(5) 0.4801(4) 0.131(2) Uani 1 1 d D U
C32 C 0.4744(6) 0.7399(6) 0.4146(5) 0.141(3) Uani 1 1 d D U
H32A H 0.431155 0.731810 0.364907 0.212 Uiso 1 1 calc R U
H32B H 0.536601 0.754189 0.403608 0.212 Uiso 1 1 calc R U
H32C H 0.468918 0.683000 0.433497 0.212 Uiso 1 1 calc R U
C33 C 0.4770(7) 0.8835(7) 0.4258(6) 0.153(3) Uani 1 1 d D U
H33A H 0.436058 0.863902 0.373955 0.229 Uiso 1 1 calc R U
H33B H 0.470167 0.946685 0.452551 0.229 Uiso 1 1 calc R U
H33C H 0.540238 0.881262 0.415998 0.229 Uiso 1 1 calc R U
C34 C 0.3510(4) 0.8108(5) 0.4854(4) 0.111(2) Uani 1 1 d D U
H34A H 0.316317 0.795316 0.430652 0.166 Uiso 1 1 calc R U
H34B H 0.334462 0.762259 0.512917 0.166 Uiso 1 1 calc R U
H34C H 0.336874 0.869571 0.516076 0.166 Uiso 1 1 calc R U
C35 C 0.0243(4) 0.4369(4) -0.1851(3) 0.0697(13) Uani 1 1 d . U
C36 C 0.0566(4) 0.4754(4) -0.2498(3) 0.0709(13) Uani 1 1 d . U
H36A H 0.055086 0.442123 -0.304246 0.085 Uiso 1 1 calc R U
C37 C 0.0896(4) 0.5678(4) -0.2189(3) 0.0685(13) Uani 1 1 d . U
H37A H 0.115703 0.608591 -0.247735 0.082 Uiso 1 1 calc R U
C38 C 0.0770(4) 0.5911(4) -0.1344(3) 0.0678(12) Uani 1 1 d . U
C39 C 0.0913(3) 0.6804(3) -0.0790(3) 0.0643(12) Uani 1 1 d . U
C40 C 0.0692(3) 0.7015(4) 0.0007(3) 0.0620(11) Uani 1 1 d . U
C41 C 0.0691(3) 0.7954(4) 0.0501(3) 0.0636(12) Uani 1 1 d . U
H41A H 0.083134 0.850795 0.033650 0.076 Uiso 1 1 calc R U
C42 C 0.0461(3) 0.7895(3) 0.1212(3) 0.0656(12) Uani 1 1 d . U
H42A H 0.041088 0.839497 0.164801 0.079 Uiso 1 1 calc R U
C43 C 0.0299(3) 0.6908(4) 0.1200(3) 0.0641(12) Uani 1 1 d . U
C44 C 0.0068(4) 0.6580(4) 0.1865(3) 0.0668(12) Uani 1 1 d . U
C45 C 0.0125(4) 0.7277(4) 0.2678(3) 0.0681(12) Uani 1 1 d . U
C46 C -0.0679(4) 0.7406(4) 0.3041(3) 0.0686(13) Uani 1 1 d . U
H46A H -0.122894 0.701469 0.278683 0.082 Uiso 1 1 calc R U
C47 C -0.0705(4) 0.8086(4) 0.3761(3) 0.0683(13) Uani 1 1 d . U
C48 C 0.0116(4) 0.8647(4) 0.4138(4) 0.0783(14) Uani 1 1 d . U
H48A H 0.012924 0.910008 0.462658 0.094 Uiso 1 1 calc R U
C49 C 0.0954(4) 0.8535(4) 0.3780(3) 0.0778(14) Uani 1 1 d . U
H49A H 0.150891 0.892227 0.402570 0.093 Uiso 1 1 calc R U
C50 C 0.0919(4) 0.7848(4) 0.3070(4) 0.0814(8) Uani 1 1 d . U
C51 C -0.1595(4) 0.8154(4) 0.4155(3) 0.0678(13) Uani 1 1 d . U
C52 C -0.2413(4) 0.8149(4) 0.3484(4) 0.0833(16) Uani 1 1 d . U
H52A H -0.229295 0.868279 0.325336 0.125 Uiso 1 1 calc R U
H52B H -0.247997 0.758165 0.305428 0.125 Uiso 1 1 calc R U
H52C H -0.297562 0.818077 0.372476 0.125 Uiso 1 1 calc R U
C53 C -0.1798(5) 0.7307(4) 0.4510(4) 0.0902(18) Uani 1 1 d . U
H53A H -0.183245 0.674143 0.408398 0.135 Uiso 1 1 calc R U
H53B H -0.131016 0.732085 0.495122 0.135 Uiso 1 1 calc R U
H53C H -0.238106 0.732261 0.471956 0.135 Uiso 1 1 calc R U
C54 C -0.1543(4) 0.9048(4) 0.4839(3) 0.0801(16) Uani 1 1 d . U
H54A H -0.141476 0.958810 0.461892 0.120 Uiso 1 1 calc R U
H54B H -0.212642 0.905949 0.504739 0.120 Uiso 1 1 calc R U
H54C H -0.105553 0.905773 0.527905 0.120 Uiso 1 1 calc R U
C55 C 0.2377(4) 0.8458(4) 0.2642(4) 0.0858(7) Uani 1 1 d . U
H55A H 0.205591 0.876785 0.226289 0.103 Uiso 1 1 calc R U
H55B H 0.255301 0.890768 0.317368 0.103 Uiso 1 1 calc R U
C56 C 0.3207(4) 0.8159(5) 0.2330(4) 0.0872(7) Uani 1 1 d . U
H56A H 0.348239 0.777513 0.266565 0.105 Uiso 1 1 calc R U
H56B H 0.365913 0.870629 0.236644 0.105 Uiso 1 1 calc R U
C57 C 0.2970(4) 0.7611(4) 0.1456(4) 0.0860(7) Uani 1 1 d . U
H57A H 0.233685 0.728874 0.136563 0.103 Uiso 1 1 calc R U
H57B H 0.338123 0.713925 0.135165 0.103 Uiso 1 1 calc R U
C58 C 0.3058(4) 0.8250(4) 0.0838(4) 0.0848(7) Uani 1 1 d . U
H58A H 0.270158 0.876707 0.096694 0.102 Uiso 1 1 calc R U
H58B H 0.370352 0.850278 0.085598 0.102 Uiso 1 1 calc R U
C59 C 0.2297(4) 0.8033(4) -0.0585(4) 0.0789(8) Uani 1 1 d . U
C60 C 0.2745(4) 0.8838(4) -0.0750(4) 0.0843(15) Uani 1 1 d . U
H60A H 0.330468 0.914253 -0.042866 0.101 Uiso 1 1 calc R U
C61 C 0.2358(4) 0.9188(4) -0.1395(4) 0.0808(15) Uani 1 1 d . U
H61A H 0.267290 0.971840 -0.150605 0.097 Uiso 1 1 calc R U
C62 C 0.1503(4) 0.8765(4) -0.1885(4) 0.0786(14) Uani 1 1 d . U
C63 C 0.1053(4) 0.7970(4) -0.1679(3) 0.0677(12) Uani 1 1 d . U
H63A H 0.048280 0.768065 -0.198916 0.081 Uiso 1 1 calc R U
C64 C 0.1415(4) 0.7592(4) -0.1039(3) 0.0677(12) Uani 1 1 d . U
C65 C 0.1088(5) 0.9146(4) -0.2597(4) 0.0868(16) Uani 1 1 d . U
C66 C 0.0223(5) 0.8554(5) -0.3070(5) 0.109(2) Uani 1 1 d . U
H66A H -0.023893 0.853361 -0.271036 0.164 Uiso 1 1 calc R U
H66B H -0.000265 0.881624 -0.351691 0.164 Uiso 1 1 calc R U
H66C H 0.035043 0.792834 -0.328837 0.164 Uiso 1 1 calc R U
C67 C 0.1803(5) 0.9162(5) -0.3183(4) 0.100(2) Uani 1 1 d . U
H67A H 0.237062 0.954328 -0.288908 0.150 Uiso 1 1 calc R U
H67B H 0.192101 0.853340 -0.340132 0.150 Uiso 1 1 calc R U
H67C H 0.156792 0.942131 -0.362987 0.150 Uiso 1 1 calc R U
C68 C 0.0930(6) 1.0175(5) -0.2204(5) 0.121(3) Uani 1 1 d . U
H68A H 0.150706 1.053184 -0.190538 0.182 Uiso 1 1 calc R U
H68B H 0.070462 1.046298 -0.263460 0.182 Uiso 1 1 calc R U
H68C H 0.048016 1.016178 -0.183259 0.182 Uiso 1 1 calc R U
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'
O O 0.0492 0.0322 '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'
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
C4 N1 C1 108.8(4) . .
C6 N2 C9 105.8(4) . .
C35 N3 C38 109.5(4) . .
C43 N4 C40 104.7(4) . .
C16 O1 C21 117.0(5) . .
C25 O2 C24 118.0(5) . .
C50 O3 C55 117.4(4) . .
C59 O4 C58 116.0(4) . .
C10 C1 N1 124.4(5) 2_677 .
C10 C1 C2 127.4(5) 2_677 .
N1 C1 C2 108.1(5) . .
C3 C2 C1 110.1(6) . .
C2 C3 C4 105.8(5) . .
C5 C4 N1 128.1(5) . .
C5 C4 C3 124.6(5) . .
N1 C4 C3 107.3(5) . .
C4 C5 C6 124.2(5) . .
C4 C5 C30 120.6(6) . .
C6 C5 C30 114.8(5) . .
N2 C6 C5 125.7(5) . .
N2 C6 C7 109.2(6) . .
C5 C6 C7 125.0(6) . .
C8 C7 C6 107.2(5) . .
C7 C8 C9 107.5(5) . .
C8 C9 N2 110.0(6) . .
C8 C9 C10 124.9(5) . .
N2 C9 C10 125.1(5) . .
C1 C10 C9 126.3(5) 2_677 .
C1 C10 C11 116.7(5) 2_677 .
C9 C10 C11 117.0(5) . .
C12 C11 C16 119.2(5) . .
C12 C11 C10 122.3(5) . .
C16 C11 C10 118.4(5) . .
C11 C12 C13 122.8(6) . .
C14 C13 C12 116.4(6) . .
C14 C13 C17 121.2(6) . .
C12 C13 C17 122.4(6) . .
C13 C14 C15 122.3(6) . .
C14 C15 C16 119.7(6) . .
C11 C16 O1 117.5(5) . .
C11 C16 C15 119.7(6) . .
O1 C16 C15 122.6(5) . .
C18 C17 C13 113.3(5) . .
C18 C17 C20 109.5(6) . .
C13 C17 C20 111.3(6) . .
C18 C17 C19 107.8(7) . .
C13 C17 C19 107.4(6) . .
C20 C17 C19 107.3(5) . .
C22 C21 O1 104.9(5) . .
C21 C22 C23 116.2(5) . .
C24 C23 C22 113.6(5) . .
O2 C24 C23 105.9(5) . .
C26 C25 O2 124.2(6) . .
C26 C25 C30 118.0(7) . .
O2 C25 C30 117.8(5) . .
C25 C26 C27 122.9(7) . .
C26 C27 C28 119.2(7) . .
C29 C28 C27 117.3(7) . .
C29 C28 C31 127.5(7) . .
C27 C28 C31 115.2(7) . .
C28 C29 C30 123.5(7) . .
C29 C30 C25 118.2(6) . .
C29 C30 C5 124.2(6) . .
C25 C30 C5 117.6(6) . .
C28 C31 C34 113.2(5) . .
C28 C31 C32 117.9(7) . .
C34 C31 C32 111.2(6) . .
C28 C31 C33 114.1(7) . .
C34 C31 C33 110.0(7) . .
C32 C31 C33 87.8(7) . .
N3 C35 C44 124.6(5) . 2_565
N3 C35 C36 106.2(5) . .
C44 C35 C36 129.0(5) 2_565 .
C37 C36 C35 109.1(5) . .
C36 C37 C38 107.4(5) . .
N3 C38 C39 123.5(5) . .
N3 C38 C37 107.8(4) . .
C39 C38 C37 128.4(5) . .
C40 C39 C38 126.6(5) . .
C40 C39 C64 115.3(5) . .
C38 C39 C64 117.9(5) . .
N4 C40 C39 126.2(5) . .
N4 C40 C41 108.9(4) . .
C39 C40 C41 124.8(5) . .
C42 C41 C40 108.6(5) . .
C41 C42 C43 107.1(4) . .
N4 C43 C44 126.1(5) . .
N4 C43 C42 110.5(4) . .
C44 C43 C42 123.3(4) . .
C43 C44 C35 125.8(5) . 2_565
C43 C44 C45 118.2(5) . .
C35 C44 C45 116.0(5) 2_565 .
C50 C45 C46 116.7(5) . .
C50 C45 C44 123.1(5) . .
C46 C45 C44 120.0(5) . .
C47 C46 C45 123.9(5) . .
C48 C47 C46 117.4(5) . .
C48 C47 C51 121.2(5) . .
C46 C47 C51 121.3(5) . .
C47 C48 C49 120.2(5) . .
C50 C49 C48 118.7(5) . .
C45 C50 C49 123.1(6) . .
C45 C50 O3 116.2(5) . .
C49 C50 O3 120.6(5) . .
C53 C51 C54 108.9(4) . .
C53 C51 C47 109.3(4) . .
C54 C51 C47 113.4(5) . .
C53 C51 C52 108.6(5) . .
C54 C51 C52 107.5(4) . .
C47 C51 C52 109.0(4) . .
C56 C55 O3 111.1(5) . .
C55 C56 C57 110.2(5) . .
C56 C57 C58 112.0(5) . .
O4 C58 C57 104.7(4) . .
O4 C59 C60 123.3(5) . .
O4 C59 C64 116.1(5) . .
C60 C59 C64 120.6(6) . .
C59 C60 C61 120.1(6) . .
C60 C61 C62 122.0(6) . .
C61 C62 C63 116.3(5) . .
C61 C62 C65 121.7(6) . .
C63 C62 C65 122.0(6) . .
C64 C63 C62 123.8(5) . .
C63 C64 C59 117.1(5) . .
C63 C64 C39 123.5(5) . .
C59 C64 C39 119.3(5) . .
C66 C65 C67 108.1(6) . .
C66 C65 C62 112.7(5) . .
C67 C65 C62 107.6(5) . .
C66 C65 C68 112.4(6) . .
C67 C65 C68 109.7(6) . .
C62 C65 C68 106.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C4 1.372(7) .
N1 C1 1.404(6) .
N2 C6 1.361(7) .
N2 C9 1.394(7) .
N3 C35 1.376(6) .
N3 C38 1.382(6) .
N4 C43 1.366(6) .
N4 C40 1.387(6) .
O1 C16 1.398(7) .
O1 C21 1.476(7) .
O2 C25 1.360(7) .
O2 C24 1.452(7) .
O3 C50 1.427(7) .
O3 C55 1.463(7) .
O4 C59 1.369(7) .
O4 C58 1.512(7) .
C1 C10 1.385(8) 2_677
C1 C2 1.431(8) .
C2 C3 1.349(8) .
C3 C4 1.520(8) .
C4 C5 1.365(7) .
C5 C6 1.419(8) .
C5 C30 1.490(8) .
C6 C7 1.432(7) .
C7 C8 1.355(8) .
C8 C9 1.392(8) .
C9 C10 1.400(8) .
C10 C11 1.499(7) .
C11 C12 1.359(8) .
C11 C16 1.394(8) .
C12 C13 1.424(8) .
C13 C14 1.377(9) .
C13 C17 1.525(9) .
C14 C15 1.382(9) .
C15 C16 1.399(8) .
C17 C18 1.511(9) .
C17 C20 1.529(9) .
C17 C19 1.569(10) .
C21 C22 1.475(8) .
C22 C23 1.554(9) .
C23 C24 1.523(9) .
C25 C26 1.349(9) .
C25 C30 1.400(8) .
C26 C27 1.380(10) .
C27 C28 1.385(10) .
C28 C29 1.350(9) .
C28 C31 1.486(10) .
C29 C30 1.384(9) .
C31 C34 1.4985(10) .
C31 C32 1.4997(10) .
C31 C33 1.4999(10) .
C35 C44 1.417(7) 2_565
C35 C36 1.437(7) .
C36 C37 1.355(7) .
C37 C38 1.421(7) .
C38 C39 1.407(7) .
C39 C40 1.388(7) .
C39 C64 1.472(7) .
C40 C41 1.444(7) .
C41 C42 1.295(7) .
C42 C43 1.443(7) .
C43 C44 1.375(7) .
C44 C45 1.498(7) .
C45 C50 1.357(8) .
C45 C46 1.399(7) .
C46 C47 1.391(7) .
C47 C48 1.373(8) .
C47 C51 1.531(7) .
C48 C49 1.436(8) .
C49 C50 1.370(8) .
C51 C53 1.516(7) .
C51 C54 1.527(7) .
C51 C52 1.539(8) .
C55 C56 1.451(8) .
C56 C57 1.484(8) .
C57 C58 1.556(8) .
C59 C60 1.391(8) .
C59 C64 1.422(8) .
C60 C61 1.389(8) .
C61 C62 1.406(9) .
C62 C63 1.411(8) .
C62 C65 1.522(8) .
C63 C64 1.394(7) .
C65 C66 1.481(10) .
C65 C67 1.519(9) .
C65 C68 1.567(9) .
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
_platon_squeeze_void_content
1 0.000 0.500 0.500 969 318 ' '
2 0.123 0.016 0.305 10 1 ' '
3 0.325 0.010 0.563 15 1 ' '
4 0.430 0.292 0.726 7 0 ' '
5 0.569 0.708 0.274 7 0 ' '
6 0.674 -0.011 0.436 15 3 ' '
7 0.876 0.984 0.695 10 1 ' '
