#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:26:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180182 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/78/7107880.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_7107880
loop_
_publ_author_name
'Tomoya Ishizuka'
'Muniappan Sankar'
'Yusuke Yamada'
'Shunichi Fukuzumi'
'Takahiko Kojima'
_publ_section_title
;
 Porphyrin nanochannels reinforced by hydrogen bonding
;
_journal_name_full               Chem.Commun.
_journal_page_first              6481
_journal_paper_doi               10.1039/c2cc31142a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C146 H172 Cl2 N4 O24'
_chemical_formula_weight         2437.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.756(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.043(11)
_cell_length_b                   18.849(6)
_cell_length_c                   20.929(7)
_cell_measurement_temperature    120(2)
_cell_volume                     12806(7)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2009, 11, 0, 0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Yadokari-XG 2009'
_computing_publication_material  'Mercury CSD 3.0.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '2θ 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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19439
_diffrn_reflns_theta_full        20.48
_diffrn_reflns_theta_max         20.48
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_platon_squeeze_details
'Four EtOH and 2.5 cyclohexane molecules per asymmetric unit were deleted with the squeeze program'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0757
_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/[s²(Fo²)+(0.1310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                3865
_reflns_number_total             6576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31142a.txt
_cod_data_source_block           sankar77
_cod_database_code               7107880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cl1 Cl 0.78593(6) 0.0000 0.47952(9) 0.0493(6) Uani 1 2 d S
Cl2 Cl 0.90726(7) 0.0000 0.43374(12) 0.0757(7) Uani 1 2 d S
O1 O 0.76453(16) 0.18532(18) 0.07191(19) 0.0860(14) Uani 1 1 d .
H30 H 0.7498 0.1819 0.0280 0.129 Uiso 1 1 calc R
O2 O 0.74346(18) 0.2980(2) 0.0568(2) 0.1118(19) Uani 1 1 d .
O3 O 0.76405(15) 0.38224(17) 0.3611(2) 0.0864(14) Uani 1 1 d .
O4 O 0.74592(14) 0.43255(18) 0.2551(2) 0.0861(14) Uani 1 1 d .
O5 O 0.85840(18) 0.38473(19) 0.6125(3) 0.0933(14) Uani 1 1 d .
O6 O 0.91442(16) 0.43085(19) 0.7003(2) 0.0990(16) Uani 1 1 d .
O7 O 1.02554(16) 0.1551(3) 0.8123(3) 0.1162(17) Uani 1 1 d .
H31 H 1.0485 0.1537 0.8480 0.174 Uiso 1 1 calc R
N1 N 0.80907(17) 0.0000 0.3441(3) 0.0370(14) Uani 1 2 d S
H1 H 0.8343 0.0000 0.3785 0.044 Uiso 1 2 calc SR
N2 N 0.84624(12) 0.11214(17) 0.4604(2) 0.0407(10) Uani 1 1 d .
H2 H 0.8329 0.0758 0.4668 0.049 Uiso 1 1 calc R
N3 N 0.88994(17) 0.0000 0.5709(3) 0.0380(14) Uani 1 2 d S
H3 H 0.8883 0.0000 0.5277 0.046 Uiso 1 2 calc SR
C1 C 0.74684(16) 0.0370(2) 0.2608(2) 0.0365(13) Uani 1 1 d .
C2 C 0.78652(17) 0.0594(2) 0.3133(2) 0.0391(13) Uani 1 1 d .
C3 C 0.80280(16) 0.1281(2) 0.3320(2) 0.0384(13) Uani 1 1 d .
C4 C 0.83712(16) 0.1439(2) 0.3960(3) 0.0377(12) Uani 1 1 d .
C5 C 0.86814(17) 0.1969(2) 0.4093(3) 0.0485(14) Uani 1 1 d .
C6 C 0.89319(18) 0.1983(3) 0.4804(3) 0.0523(14) Uani 1 1 d .
C7 C 0.87926(17) 0.1455(2) 0.5134(3) 0.0450(13) Uani 1 1 d .
C8 C 0.89354(15) 0.1287(2) 0.5855(2) 0.0399(13) Uani 1 1 d .
C9 C 0.89142(16) 0.0595(2) 0.6101(3) 0.0442(13) Uani 1 1 d .
C10 C 0.89270(15) 0.0358(2) 0.6759(2) 0.0419(13) Uani 1 1 d .
C11 C 0.71051(16) 0.0810(2) 0.2209(3) 0.0420(13) Uani 1 1 d .
C12 C 0.69119(18) 0.1135(3) 0.2581(3) 0.0614(16) Uani 1 1 d .
H4 H 0.7024 0.1106 0.3083 0.074 Uiso 1 1 calc R
C13 C 0.6540(2) 0.1513(3) 0.2178(5) 0.088(2) Uani 1 1 d .
H5 H 0.6397 0.1732 0.2416 0.106 Uiso 1 1 calc R
C14 C 0.6388(2) 0.1565(3) 0.1470(5) 0.099(2) Uani 1 1 d .
H6 H 0.6143 0.1829 0.1215 0.119 Uiso 1 1 calc R
C15 C 0.6582(2) 0.1239(3) 0.1106(4) 0.084(2) Uani 1 1 d .
H7 H 0.6471 0.1268 0.0604 0.101 Uiso 1 1 calc R
C16 C 0.6941(2) 0.0873(3) 0.1493(3) 0.0664(17) Uani 1 1 d .
H8 H 0.7080 0.0656 0.1248 0.080 Uiso 1 1 calc R
C17 C 0.78477(15) 0.1885(2) 0.2835(2) 0.0384(13) Uani 1 1 d .
C18 C 0.77760(16) 0.2519(2) 0.3099(3) 0.0491(14) Uani 1 1 d .
H9 H 0.7827 0.2546 0.3583 0.059 Uiso 1 1 calc R
C19 C 0.76295(17) 0.3121(2) 0.2666(3) 0.0498(14) Uani 1 1 d .
C20 C 0.75607(18) 0.3082(2) 0.1973(3) 0.0620(17) Uani 1 1 d .
H10 H 0.7470 0.3492 0.1681 0.074 Uiso 1 1 calc R
C21 C 0.76208(18) 0.2457(2) 0.1689(3) 0.0567(16) Uani 1 1 d .
C22 C 0.77724(16) 0.1852(2) 0.2127(3) 0.0456(14) Uani 1 1 d .
H11 H 0.7822 0.1424 0.1937 0.055 Uiso 1 1 calc R
C23 C 0.7560(2) 0.2453(3) 0.0952(3) 0.086(2) Uani 1 1 d .
C24 C 0.7570(2) 0.3802(3) 0.2971(3) 0.0674(18) Uani 1 1 d .
C25 C 0.87507(19) 0.2288(3) 0.3511(3) 0.0624(17) Uani 1 1 d .
C26 C 0.88426(17) 0.1862(3) 0.3067(3) 0.0663(17) Uani 1 1 d .
H12 H 0.8855 0.1364 0.3142 0.080 Uiso 1 1 calc R
C27 C 0.8917(2) 0.2118(4) 0.2523(3) 0.090(2) Uani 1 1 d .
H13 H 0.8985 0.1805 0.2235 0.108 Uiso 1 1 calc R
C28 C 0.8892(3) 0.2831(5) 0.2402(4) 0.112(3) Uani 1 1 d .
H14 H 0.8936 0.3016 0.2018 0.135 Uiso 1 1 calc R
C29 C 0.8804(3) 0.3282(4) 0.2828(4) 0.114(3) Uani 1 1 d .
H15 H 0.8793 0.3778 0.2743 0.137 Uiso 1 1 calc R
C30 C 0.8730(2) 0.3022(3) 0.3390(3) 0.084(2) Uani 1 1 d .
H16 H 0.8667 0.3337 0.3683 0.101 Uiso 1 1 calc R
C31 C 0.93266(17) 0.2363(3) 0.5169(2) 0.084(2) Uani 1 1 d G
C32 C 0.9686(2) 0.1966(3) 0.5495(3) 0.141(4) Uani 1 1 d G
H17 H 0.9674 0.1463 0.5466 0.169 Uiso 1 1 calc R
C33 C 1.00615(18) 0.2305(5) 0.5865(3) 0.308(13) Uani 1 1 d G
H18 H 1.0307 0.2034 0.6088 0.370 Uiso 1 1 calc R
C34 C 1.00784(19) 0.3042(5) 0.5908(3) 0.275(12) Uani 1 1 d G
H19 H 1.0335 0.3273 0.6160 0.330 Uiso 1 1 calc R
C35 C 0.9719(3) 0.3438(3) 0.5581(3) 0.221(8) Uani 1 1 d G
H20 H 0.9731 0.3941 0.5611 0.266 Uiso 1 1 calc R
C36 C 0.9344(2) 0.3099(3) 0.5212(3) 0.124(3) Uani 1 1 d G
H21 H 0.9098 0.3370 0.4989 0.149 Uiso 1 1 calc R
C37 C 0.91369(17) 0.1860(2) 0.6379(3) 0.0451(14) Uani 1 1 d .
C38 C 0.95041(19) 0.1755(2) 0.6969(3) 0.0564(15) Uani 1 1 d .
H22 H 0.9623 0.1295 0.7058 0.068 Uiso 1 1 calc R
C39 C 0.9706(2) 0.2298(3) 0.7438(3) 0.0700(18) Uani 1 1 d .
C40 C 0.9512(2) 0.2962(3) 0.7310(3) 0.0759(19) Uani 1 1 d .
H23 H 0.9642 0.3342 0.7627 0.091 Uiso 1 1 calc R
C41 C 0.9138(2) 0.3080(3) 0.6740(3) 0.0583(15) Uani 1 1 d .
C42 C 0.89476(17) 0.2528(2) 0.6270(3) 0.0518(14) Uani 1 1 d .
H24 H 0.8689 0.2604 0.5875 0.062 Uiso 1 1 calc R
C43 C 0.8947(2) 0.3791(3) 0.6613(4) 0.0652(17) Uani 1 1 d .
C44 C 1.0106(3) 0.2191(5) 0.8045(4) 0.114(3) Uani 1 1 d .
O8 O 1.0299(2) 0.2671(3) 0.8438(3) 0.192(4) Uani 1 1 d .
C45 C 0.8884(2) 0.0827(2) 0.7294(3) 0.0514(15) Uani 1 1 d .
C46 C 0.9182(2) 0.0878(3) 0.7975(3) 0.0749(19) Uani 1 1 d .
H25 H 0.9432 0.0624 0.8106 0.090 Uiso 1 1 calc R
C47 C 0.9132(3) 0.1287(4) 0.8480(3) 0.113(3) Uani 1 1 d .
H26 H 0.9341 0.1323 0.8952 0.136 Uiso 1 1 calc R
C48 C 0.8755(4) 0.1646(4) 0.8257(5) 0.116(3) Uani 1 1 d .
H27 H 0.8708 0.1918 0.8597 0.139 Uiso 1 1 calc R
C49 C 0.8457(3) 0.1626(3) 0.7590(5) 0.090(2) Uani 1 1 d .
H28 H 0.8211 0.1892 0.7459 0.108 Uiso 1 1 calc R
C50 C 0.8516(2) 0.1205(3) 0.7092(3) 0.0645(17) Uani 1 1 d .
H29 H 0.8307 0.1176 0.6619 0.077 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'
Cl Cl 0.1484 0.1585 '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
C2 N1 C2 109.7(6) 6 .
C7 N2 C4 110.2(4) . .
C9 N3 C9 109.2(5) . 6
C1 C1 C2 107.1(2) 6 .
C1 C1 C11 124.5(2) 6 .
C2 C1 C11 127.9(4) . .
N1 C2 C3 122.2(5) . .
N1 C2 C1 108.0(4) . .
C3 C2 C1 129.8(4) . .
C4 C3 C2 123.2(4) . .
C4 C3 C17 115.8(4) . .
C2 C3 C17 120.9(4) . .
N2 C4 C3 125.3(4) . .
N2 C4 C5 106.2(4) . .
C3 C4 C5 128.4(4) . .
C6 C5 C4 108.4(4) . .
C6 C5 C25 128.6(5) . .
C4 C5 C25 121.5(5) . .
C5 C6 C7 108.1(4) . .
C5 C6 C31 127.4(4) . .
C7 C6 C31 123.5(5) . .
N2 C7 C8 123.2(4) . .
N2 C7 C6 107.0(4) . .
C8 C7 C6 129.8(5) . .
C7 C8 C9 123.1(4) . .
C7 C8 C37 117.6(4) . .
C9 C8 C37 119.2(4) . .
N3 C9 C8 121.9(4) . .
N3 C9 C10 107.2(4) . .
C8 C9 C10 130.8(4) . .
C10 C10 C9 108.2(2) 6 .
C10 C10 C45 126.5(2) 6 .
C9 C10 C45 124.7(4) . .
C16 C11 C12 119.7(5) . .
C16 C11 C1 122.1(5) . .
C12 C11 C1 118.1(5) . .
C11 C12 C13 117.4(6) . .
C14 C13 C12 121.1(6) . .
C13 C14 C15 121.0(7) . .
C16 C15 C14 118.0(6) . .
C11 C16 C15 122.8(6) . .
C22 C17 C18 118.7(4) . .
C22 C17 C3 121.6(4) . .
C18 C17 C3 119.6(4) . .
C17 C18 C19 121.5(4) . .
C20 C19 C18 119.0(4) . .
C20 C19 C24 120.6(5) . .
C18 C19 C24 120.3(5) . .
C19 C20 C21 121.0(4) . .
C20 C21 C22 119.9(4) . .
C20 C21 C23 118.6(5) . .
C22 C21 C23 121.3(5) . .
C17 C22 C21 119.8(4) . .
O2 C23 O1 121.8(5) . .
O2 C23 C21 122.0(5) . .
O1 C23 C21 116.2(5) . .
O3 C24 O4 125.2(5) . .
O3 C24 C19 119.0(5) . .
O4 C24 C19 115.8(5) . .
C26 C25 C30 117.5(5) . .
C26 C25 C5 119.9(5) . .
C30 C25 C5 122.5(5) . .
C27 C26 C25 123.4(6) . .
C26 C27 C28 118.8(6) . .
C29 C28 C27 120.5(6) . .
C28 C29 C30 120.8(6) . .
C25 C30 C29 118.9(6) . .
C32 C31 C36 120.0 . .
C32 C31 C6 118.4(5) . .
C36 C31 C6 121.6(5) . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C35 C34 C33 120.0 . .
C34 C35 C36 120.0 . .
C35 C36 C31 120.0 . .
C38 C37 C42 119.0(5) . .
C38 C37 C8 122.0(4) . .
C42 C37 C8 119.1(5) . .
C37 C38 C39 122.2(5) . .
C38 C39 C40 117.4(6) . .
C38 C39 C44 121.9(6) . .
C40 C39 C44 120.7(6) . .
C41 C40 C39 121.9(5) . .
C40 C41 C42 119.4(5) . .
C40 C41 C43 120.4(5) . .
C42 C41 C43 120.2(6) . .
C41 C42 C37 120.0(5) . .
O5 C43 O6 123.1(6) . .
O5 C43 C41 117.3(6) . .
O6 C43 C41 119.5(6) . .
O8 C44 O7 121.4(8) . .
O8 C44 C39 122.8(7) . .
O7 C44 C39 115.8(7) . .
C46 C45 C50 119.5(5) . .
C46 C45 C10 122.3(6) . .
C50 C45 C10 118.1(5) . .
C45 C46 C47 122.1(7) . .
C46 C47 C48 116.4(7) . .
C49 C48 C47 123.6(7) . .
C48 C49 C50 118.6(7) . .
C49 C50 C45 119.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C23 1.320(6) .
O2 C23 1.234(6) .
O3 C24 1.250(6) .
O4 C24 1.265(6) .
O5 C43 1.266(7) .
O6 C43 1.272(7) .
O7 C44 1.303(8) .
N1 C2 1.369(5) 6
N1 C2 1.369(5) .
N2 C7 1.377(6) .
N2 C4 1.378(5) .
N3 C9 1.376(5) .
N3 C9 1.376(5) 6
C1 C1 1.393(8) 6
C1 C2 1.438(7) .
C1 C11 1.466(7) .
C2 C3 1.406(6) .
C3 C4 1.405(6) .
C3 C17 1.474(6) .
C4 C5 1.434(6) .
C5 C6 1.364(7) .
C5 C25 1.474(7) .
C6 C7 1.422(6) .
C6 C31 1.475(7) .
C7 C8 1.402(6) .
C8 C9 1.417(6) .
C8 C37 1.484(6) .
C9 C10 1.430(6) .
C10 C10 1.348(8) 6
C10 C45 1.488(7) .
C11 C16 1.356(7) .
C11 C12 1.392(7) .
C12 C13 1.426(8) .
C13 C14 1.343(9) .
C14 C15 1.382(9) .
C15 C16 1.377(8) .
C17 C22 1.386(6) .
C17 C18 1.387(6) .
C18 C19 1.405(6) .
C19 C20 1.364(6) .
C19 C24 1.489(7) .
C20 C21 1.379(7) .
C21 C22 1.416(7) .
C21 C23 1.461(7) .
C25 C26 1.374(7) .
C25 C30 1.402(8) .
C26 C27 1.364(7) .
C27 C28 1.364(10) .
C28 C29 1.364(10) .
C29 C30 1.402(8) .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C37 C38 1.377(7) .
C37 C42 1.404(6) .
C38 C39 1.386(7) .
C39 C40 1.402(8) .
C39 C44 1.463(10) .
C40 C41 1.375(8) .
C41 C42 1.389(7) .
C41 C43 1.478(8) .
C44 O8 1.218(8) .
C45 C46 1.365(7) .
C45 C50 1.399(7) .
C46 C47 1.382(8) .
C47 C48 1.404(11) .
C48 C49 1.342(10) .
C49 C50 1.397(8) .
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
C2 N1 C2 C3 -176.6(3) 6 .
C2 N1 C2 C1 1.3(6) 6 .
C1 C1 C2 N1 -0.8(4) 6 .
C11 C1 C2 N1 171.2(4) . .
C1 C1 C2 C3 176.9(4) 6 .
C11 C1 C2 C3 -11.1(8) . .
N1 C2 C3 C4 -20.3(7) . .
C1 C2 C3 C4 162.3(4) . .
N1 C2 C3 C17 158.5(4) . .
C1 C2 C3 C17 -19.0(7) . .
C7 N2 C4 C3 -173.1(4) . .
C7 N2 C4 C5 4.1(5) . .
C2 C3 C4 N2 -36.0(7) . .
C17 C3 C4 N2 145.2(4) . .
C2 C3 C4 C5 147.4(5) . .
C17 C3 C4 C5 -31.4(7) . .
N2 C4 C5 C6 -3.2(5) . .
C3 C4 C5 C6 173.9(5) . .
N2 C4 C5 C25 163.7(5) . .
C3 C4 C5 C25 -19.1(8) . .
C4 C5 C6 C7 1.2(6) . .
C25 C5 C6 C7 -164.6(5) . .
C4 C5 C6 C31 169.8(5) . .
C25 C5 C6 C31 4.1(9) . .
C4 N2 C7 C8 174.7(4) . .
C4 N2 C7 C6 -3.4(5) . .
C5 C6 C7 N2 1.3(6) . .
C31 C6 C7 N2 -167.9(5) . .
C5 C6 C7 C8 -176.6(5) . .
C31 C6 C7 C8 14.2(8) . .
N2 C7 C8 C9 32.3(7) . .
C6 C7 C8 C9 -150.0(5) . .
N2 C7 C8 C37 -150.9(4) . .
C6 C7 C8 C37 26.7(8) . .
C9 N3 C9 C8 175.2(3) 6 .
C9 N3 C9 C10 -1.7(7) 6 .
C7 C8 C9 N3 24.6(8) . .
C37 C8 C9 N3 -152.1(5) . .
C7 C8 C9 C10 -159.3(5) . .
C37 C8 C9 C10 24.0(8) . .
N3 C9 C10 C10 1.0(4) . 6
C8 C9 C10 C10 -175.4(5) . 6
N3 C9 C10 C45 -170.7(5) . .
C8 C9 C10 C45 12.9(9) . .
C1 C1 C11 C16 -72.3(5) 6 .
C2 C1 C11 C16 117.1(5) . .
C1 C1 C11 C12 103.8(4) 6 .
C2 C1 C11 C12 -66.8(6) . .
C16 C11 C12 C13 1.3(7) . .
C1 C11 C12 C13 -175.0(5) . .
C11 C12 C13 C14 -1.4(9) . .
C12 C13 C14 C15 1.5(10) . .
C13 C14 C15 C16 -1.3(10) . .
C12 C11 C16 C15 -1.2(8) . .
C1 C11 C16 C15 174.8(5) . .
C14 C15 C16 C11 1.2(9) . .
C4 C3 C17 C22 129.0(5) . .
C2 C3 C17 C22 -49.8(7) . .
C4 C3 C17 C18 -46.6(6) . .
C2 C3 C17 C18 134.6(5) . .
C22 C17 C18 C19 0.1(8) . .
C3 C17 C18 C19 175.8(5) . .
C17 C18 C19 C20 -0.7(8) . .
C17 C18 C19 C24 -177.8(5) . .
C18 C19 C20 C21 2.0(8) . .
C24 C19 C20 C21 179.1(6) . .
C19 C20 C21 C22 -2.6(9) . .
C19 C20 C21 C23 -177.3(6) . .
C18 C17 C22 C21 -0.7(7) . .
C3 C17 C22 C21 -176.4(5) . .
C20 C21 C22 C17 2.0(8) . .
C23 C21 C22 C17 176.5(5) . .
C20 C21 C23 O2 -4.2(10) . .
C22 C21 C23 O2 -178.8(6) . .
C20 C21 C23 O1 176.1(6) . .
C22 C21 C23 O1 1.5(9) . .
C20 C19 C24 O3 -179.1(6) . .
C18 C19 C24 O3 -2.0(9) . .
C20 C19 C24 O4 -0.9(9) . .
C18 C19 C24 O4 176.1(5) . .
C6 C5 C25 C26 107.0(7) . .
C4 C5 C25 C26 -57.1(8) . .
C6 C5 C25 C30 -72.4(9) . .
C4 C5 C25 C30 123.5(6) . .
C30 C25 C26 C27 0.5(9) . .
C5 C25 C26 C27 -179.0(6) . .
C25 C26 C27 C28 -1.3(11) . .
C26 C27 C28 C29 1.6(12) . .
C27 C28 C29 C30 -1.3(13) . .
C26 C25 C30 C29 -0.1(10) . .
C5 C25 C30 C29 179.4(6) . .
C28 C29 C30 C25 0.5(12) . .
C5 C6 C31 C32 -112.8(6) . .
C7 C6 C31 C32 54.3(6) . .
C5 C6 C31 C36 69.4(7) . .
C7 C6 C31 C36 -123.5(5) . .
C36 C31 C32 C33 0.0 . .
C6 C31 C32 C33 -177.8(4) . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C36 0.0 . .
C34 C35 C36 C31 0.0 . .
C32 C31 C36 C35 0.0 . .
C6 C31 C36 C35 177.8(4) . .
C7 C8 C37 C38 -133.0(5) . .
C9 C8 C37 C38 43.9(7) . .
C7 C8 C37 C42 47.0(6) . .
C9 C8 C37 C42 -136.1(5) . .
C42 C37 C38 C39 -3.9(8) . .
C8 C37 C38 C39 176.2(5) . .
C37 C38 C39 C40 3.0(9) . .
C37 C38 C39 C44 -176.9(6) . .
C38 C39 C40 C41 -0.7(9) . .
C44 C39 C40 C41 179.2(6) . .
C39 C40 C41 C42 -0.6(9) . .
C39 C40 C41 C43 -178.7(5) . .
C40 C41 C42 C37 -0.2(8) . .
C43 C41 C42 C37 177.8(5) . .
C38 C37 C42 C41 2.4(7) . .
C8 C37 C42 C41 -177.6(4) . .
C40 C41 C43 O5 -172.6(6) . .
C42 C41 C43 O5 9.4(8) . .
C40 C41 C43 O6 5.4(9) . .
C42 C41 C43 O6 -172.6(5) . .
C38 C39 C44 O8 175.6(8) . .
C40 C39 C44 O8 -4.4(13) . .
C38 C39 C44 O7 -1.3(11) . .
C40 C39 C44 O7 178.8(7) . .
C10 C10 C45 C46 68.6(6) 6 .
C9 C10 C45 C46 -121.2(6) . .
C10 C10 C45 C50 -108.9(4) 6 .
C9 C10 C45 C50 61.3(7) . .
C50 C45 C46 C47 0.8(8) . .
C10 C45 C46 C47 -176.6(5) . .
C45 C46 C47 C48 0.4(10) . .
C46 C47 C48 C49 -2.0(11) . .
C47 C48 C49 C50 2.4(11) . .
C48 C49 C50 C45 -1.1(9) . .
C46 C45 C50 C49 -0.5(8) . .
C10 C45 C50 C49 177.0(5) . .
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 -0.002 -0.081 -0.001 6312 1698 ' '
2 0.208 0.000 0.356 14 5 ' '
3 0.791 0.000 0.644 14 4 ' '
4 0.291 0.500 0.644 14 4 ' '
5 0.708 0.500 0.356 14 5 ' '
