#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214516.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_7214516
loop_
_publ_author_name
'Huang, Shu-Yun'
'Li, Jian-Qiang'
'Liu, Shu-Juan'
'Ning, Yang'
'Meng, Li-Na'
'Li, Jin-Yuan'
'Luo, Ming-Biao'
'Luo, Feng'
_publ_section_title
;
 Construction and modulation of structural diversity in acylamide-MOFs
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5608
_journal_paper_doi               10.1039/c4ce00490f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C30 H20 Cd N4 O6'
_chemical_formula_weight         644.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 101.327(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4377(5)
_cell_length_b                   10.9909(4)
_cell_length_c                   23.6256(10)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.36
_cell_volume                     2912.1(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22092
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.9244
_exptl_absorpt_correction_T_min  0.8763
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
' *************************************************************'
_refine_diff_density_max         3.535
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0655
_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)+(0.0661P)²+18.4012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                4703
_reflns_number_total             5125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00490f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7214516--7214522.cif.
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7214516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.4116(6) 0.7858(6) 0.0475(3) 0.0399(15) Uani 1 1 d .
C2 C 0.4594(6) 0.8954(6) 0.0231(3) 0.0390(15) Uani 1 1 d .
C3 C 0.5177(7) 0.8871(6) -0.0221(3) 0.0468(17) Uani 1 1 d .
H3 H 0.5295 0.8112 -0.0375 0.056 Uiso 1 1 calc R
C4 C 0.4412(6) 1.0108(7) 0.0448(3) 0.0472(17) Uani 1 1 d .
H4 H 0.4006 1.0182 0.0751 0.057 Uiso 1 1 calc R
C5 C 0.1649(6) 0.6622(5) 0.1722(3) 0.0386(15) Uani 1 1 d .
C6 C 0.0797(6) 0.6723(5) 0.2120(3) 0.0369(14) Uani 1 1 d .
C7 C 0.1217(6) 0.6755(6) 0.2717(3) 0.0430(16) Uani 1 1 d .
H7 H 0.2032 0.6797 0.2866 0.052 Uiso 1 1 calc R
C8 C -0.0418(6) 0.6726(6) 0.1913(3) 0.0418(15) Uani 1 1 d .
H8 H -0.0706 0.6708 0.1517 0.050 Uiso 1 1 calc R
C9 C 0.5430(6) 0.5238(6) 0.1826(3) 0.0459(17) Uani 1 1 d .
H9 H 0.5460 0.6080 0.1864 0.055 Uiso 1 1 calc R
C10 C 0.6311(6) 0.4571(6) 0.2166(3) 0.0460(17) Uani 1 1 d .
H10 H 0.6915 0.4957 0.2425 0.055 Uiso 1 1 calc R
C11 C 0.6287(6) 0.3302(6) 0.2118(3) 0.0373(14) Uani 1 1 d .
C12 C 0.5345(6) 0.2787(6) 0.1726(3) 0.0460(17) Uani 1 1 d .
H12 H 0.5285 0.1948 0.1679 0.055 Uiso 1 1 calc R
C13 C 0.4506(6) 0.3549(6) 0.1411(3) 0.0431(16) Uani 1 1 d .
H13 H 0.3876 0.3191 0.1156 0.052 Uiso 1 1 calc R
C14 C 0.7970(6) 0.2861(6) 0.2912(3) 0.0429(16) Uani 1 1 d .
C15 C 0.8895(6) 0.1921(6) 0.3155(3) 0.0413(15) Uani 1 1 d .
C16 C 0.8555(7) 0.0725(7) 0.3153(4) 0.061(2) Uani 1 1 d .
H16 H 0.7794 0.0493 0.2968 0.073 Uiso 1 1 calc R
C17 C 0.9365(7) -0.0151(7) 0.3434(4) 0.060(2) Uani 1 1 d .
H17 H 0.9122 -0.0959 0.3433 0.072 Uiso 1 1 calc R
C18 C 1.0480(6) 0.0139(6) 0.3705(3) 0.0458(17) Uani 1 1 d .
C19 C 1.0858(6) 0.1384(6) 0.3708(3) 0.0372(14) Uani 1 1 d .
C20 C 1.1999(6) 0.1752(6) 0.4016(3) 0.0460(17) Uani 1 1 d .
H20 H 1.2523 0.1170 0.4206 0.055 Uiso 1 1 calc R
C21 C 1.2334(7) 0.2935(7) 0.4038(3) 0.0522(18) Uani 1 1 d .
H21 H 1.3068 0.3166 0.4256 0.063 Uiso 1 1 calc R
C22 C 1.1571(7) 0.3814(7) 0.3730(4) 0.0533(19) Uani 1 1 d .
H22 H 1.1824 0.4617 0.3727 0.064 Uiso 1 1 calc R
C23 C 1.0460(6) 0.3501(6) 0.3434(3) 0.0453(16) Uani 1 1 d .
H23 H 0.9961 0.4094 0.3236 0.054 Uiso 1 1 calc R
C24 C 1.0066(6) 0.2281(6) 0.3430(3) 0.0382(14) Uani 1 1 d .
C25 C 1.1300(7) -0.0834(6) 0.3990(3) 0.0460(17) Uani 1 1 d .
C26 C 1.1349(6) -0.2550(5) 0.4673(3) 0.0360(14) Uani 1 1 d .
C27 C 1.2427(6) -0.3066(6) 0.4614(3) 0.0418(15) Uani 1 1 d .
H27 H 1.2868 -0.2744 0.4359 0.050 Uiso 1 1 calc R
C28 C 1.2826(6) -0.4085(6) 0.4952(3) 0.0399(15) Uani 1 1 d .
H28 H 1.3543 -0.4440 0.4911 0.048 Uiso 1 1 calc R
C29 C 1.0732(6) -0.3067(6) 0.5059(3) 0.0455(16) Uani 1 1 d .
H29 H 1.0003 -0.2746 0.5103 0.055 Uiso 1 1 calc R
C30 C 1.1204(6) -0.4065(6) 0.5380(3) 0.0420(16) Uani 1 1 d .
H30 H 1.0785 -0.4396 0.5643 0.050 Uiso 1 1 calc R
Cd1 Cd 0.30754(4) 0.59974(4) 0.097886(19) 0.03135(17) Uani 1 1 d .
N1 N 0.4527(5) 0.4757(5) 0.1442(2) 0.0361(12) Uani 1 1 d .
N2 N 0.7164(5) 0.2540(5) 0.2431(2) 0.0437(14) Uani 1 1 d .
N3 N 1.0851(5) -0.1530(5) 0.4365(2) 0.0418(13) Uani 1 1 d .
H2M H 0.7128 0.1858 0.2317 0.023(16) Uiso 1 1 d R
H1M H 1.0128 -0.1291 0.4474 0.036(18) Uiso 1 1 d R
N4 N 1.2241(5) -0.4574(5) 0.5327(2) 0.0356(12) Uani 1 1 d .
O1 O 0.3337(5) 0.7980(5) 0.0772(3) 0.0607(15) Uani 1 1 d .
O2 O 0.4452(5) 0.6824(5) 0.0362(3) 0.0665(16) Uani 1 1 d .
O3 O 0.2757(5) 0.6701(4) 0.1912(2) 0.0490(12) Uani 1 1 d .
O4 O 0.1236(5) 0.6401(5) 0.1195(2) 0.0490(12) Uani 1 1 d .
O5 O 0.7921(5) 0.3838(5) 0.3140(3) 0.0582(15) Uani 1 1 d .
O6 O 1.2297(6) -0.0988(5) 0.3880(3) 0.0674(17) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 '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
O2 C1 O1 120.2(6) . .
O2 C1 C2 120.4(7) . .
O1 C1 C2 119.3(6) . .
O2 C1 Cd1 65.9(4) . .
O1 C1 Cd1 54.4(3) . .
C2 C1 Cd1 173.7(5) . .
C3 C2 C4 118.5(6) . .
C3 C2 C1 121.4(6) . .
C4 C2 C1 120.1(6) . .
C4 C3 C2 120.6(7) 3_675 .
C4 C3 H3 119.7 3_675 .
C2 C3 H3 119.7 . .
C3 C4 C2 120.9(7) 3_675 .
C3 C4 H4 119.6 3_675 .
C2 C4 H4 119.6 . .
O3 C5 O4 121.2(6) . .
O3 C5 C6 120.6(6) . .
O4 C5 C6 118.2(6) . .
O3 C5 Cd1 63.7(4) . .
O4 C5 Cd1 57.9(4) . .
C6 C5 Cd1 169.3(4) . .
C8 C6 C7 118.6(6) . .
C8 C6 C5 121.2(6) . .
C7 C6 C5 120.1(6) . .
C8 C7 C6 119.8(7) 2 .
C8 C7 H7 120.1 2 .
C6 C7 H7 120.1 . .
C6 C8 C7 121.5(6) . 2
C6 C8 H8 119.3 . .
C7 C8 H8 119.3 2 .
N1 C9 C10 124.4(6) . .
N1 C9 H9 117.8 . .
C10 C9 H9 117.8 . .
C9 C10 C11 119.0(6) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 117.3(6) . .
C12 C11 N2 119.2(6) . .
C10 C11 N2 123.5(6) . .
C13 C12 C11 118.5(6) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
N1 C13 C12 125.0(6) . .
N1 C13 H13 117.5 . .
C12 C13 H13 117.5 . .
O5 C14 N2 121.4(6) . .
O5 C14 C15 121.9(6) . .
N2 C14 C15 116.7(6) . .
C16 C15 C24 120.6(6) . .
C16 C15 C14 118.5(6) . .
C24 C15 C14 120.6(6) . .
C15 C16 C17 119.6(7) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 122.3(7) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C17 C18 C19 119.0(6) . .
C17 C18 C25 119.7(6) . .
C19 C18 C25 121.3(6) . .
C24 C19 C20 118.7(6) . .
C24 C19 C18 119.9(6) . .
C20 C19 C18 121.3(6) . .
C21 C20 C19 121.1(6) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C22 119.9(7) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 120.8(7) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 120.3(6) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C19 C24 C23 119.0(6) . .
C19 C24 C15 118.6(6) . .
C23 C24 C15 122.4(6) . .
O6 C25 N3 123.4(6) . .
O6 C25 C18 121.9(7) . .
N3 C25 C18 114.7(7) . .
C29 C26 C27 118.5(6) . .
C29 C26 N3 117.8(6) . .
C27 C26 N3 123.8(6) . .
C26 C27 C28 117.8(6) . .
C26 C27 H27 121.1 . .
C28 C27 H27 121.1 . .
N4 C28 C27 123.7(6) . .
N4 C28 H28 118.2 . .
C27 C28 H28 118.2 . .
C26 C29 C30 119.6(6) . .
C26 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
N4 C30 C29 122.6(6) . .
N4 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
N1 Cd1 O1 124.7(2) . .
N1 Cd1 N4 94.80(19) . 4_455
O1 Cd1 N4 124.9(2) . 4_455
N1 Cd1 O4 128.75(18) . .
O1 Cd1 O4 91.58(19) . .
N4 Cd1 O4 90.12(18) 4_455 .
N1 Cd1 O3 88.82(18) . .
O1 Cd1 O3 86.54(19) . .
N4 Cd1 O3 135.77(18) 4_455 .
O4 Cd1 O3 55.38(18) . .
N1 Cd1 O2 90.82(19) . .
O1 Cd1 O2 53.37(19) . .
N4 Cd1 O2 94.8(2) 4_455 .
O4 Cd1 O2 139.59(18) . .
O3 Cd1 O2 129.2(2) . .
N1 Cd1 C5 108.55(19) . .
O1 Cd1 C5 91.03(19) . .
N4 Cd1 C5 112.8(2) 4_455 .
O4 Cd1 C5 27.79(19) . .
O3 Cd1 C5 27.74(19) . .
O2 Cd1 C5 143.96(19) . .
N1 Cd1 C1 108.6(2) . .
O1 Cd1 C1 26.5(2) . .
N4 Cd1 C1 112.26(19) 4_455 .
O4 Cd1 C1 116.37(19) . .
O3 Cd1 C1 108.11(19) . .
O2 Cd1 C1 26.8(2) . .
C5 Cd1 C1 117.3(2) . .
C13 N1 C9 115.7(5) . .
C13 N1 Cd1 124.9(4) . .
C9 N1 Cd1 119.0(4) . .
C14 N2 C11 125.6(5) . .
C14 N2 H2M 120.6 . .
C11 N2 H2M 113.6 . .
C25 N3 C26 129.1(6) . .
C25 N3 H1M 119.1 . .
C26 N3 H1M 111.6 . .
C28 N4 C30 117.8(6) . .
C28 N4 Cd1 122.2(4) . 4_656
C30 N4 Cd1 119.2(4) . 4_656
C1 O1 Cd1 99.1(4) . .
C1 O2 Cd1 87.2(4) . .
C5 O3 Cd1 88.5(4) . .
C5 O4 Cd1 94.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.244(9) .
C1 O1 1.245(9) .
C1 C2 1.485(9) .
C1 Cd1 2.752(6) .
C2 C3 1.369(10) .
C2 C4 1.399(10) .
C3 C4 1.367(10) 3_675
C3 H3 0.9300 .
C4 C3 1.367(10) 3_675
C4 H4 0.9300 .
C5 O3 1.262(8) .
C5 O4 1.267(8) .
C5 C6 1.484(9) .
C5 Cd1 2.710(7) .
C6 C8 1.380(10) .
C6 C7 1.400(9) .
C7 C8 1.382(9) 2
C7 H7 0.9300 .
C8 C7 1.382(9) 2
C8 H8 0.9300 .
C9 N1 1.342(8) .
C9 C10 1.370(9) .
C9 H9 0.9300 .
C10 C11 1.400(10) .
C10 H10 0.9300 .
C11 C12 1.395(9) .
C11 N2 1.402(8) .
C12 C13 1.377(9) .
C12 H12 0.9300 .
C13 N1 1.330(9) .
C13 H13 0.9300 .
C14 O5 1.209(8) .
C14 N2 1.361(9) .
C14 C15 1.510(9) .
C15 C16 1.371(10) .
C15 C24 1.425(9) .
C16 C17 1.409(10) .
C16 H16 0.9300 .
C17 C18 1.349(10) .
C17 H17 0.9300 .
C18 C19 1.435(9) .
C18 C25 1.493(9) .
C19 C24 1.410(9) .
C19 C20 1.422(9) .
C20 C21 1.353(10) .
C20 H20 0.9300 .
C21 C22 1.405(11) .
C21 H21 0.9300 .
C22 C23 1.368(10) .
C22 H22 0.9300 .
C23 C24 1.414(9) .
C23 H23 0.9300 .
C25 O6 1.231(10) .
C25 N3 1.346(10) .
C26 C29 1.380(10) .
C26 C27 1.388(9) .
C26 N3 1.396(8) .
C27 C28 1.399(9) .
C27 H27 0.9300 .
C28 N4 1.325(9) .
C28 H28 0.9300 .
C29 C30 1.381(9) .
C29 H29 0.9300 .
C30 N4 1.339(8) .
C30 H30 0.9300 .
Cd1 N1 2.258(5) .
Cd1 O1 2.265(5) .
Cd1 N4 2.270(5) 4_455
Cd1 O4 2.303(5) .
Cd1 O3 2.431(5) .
Cd1 O2 2.515(5) .
N2 H2M 0.7949 .
N3 H1M 0.9498 .
N4 Cd1 2.270(5) 4_656
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
O2 C1 C2 C3 15.7(10) . .
O1 C1 C2 C3 -161.1(7) . .
Cd1 C1 C2 C3 -161(4) . .
O2 C1 C2 C4 -166.8(7) . .
O1 C1 C2 C4 16.4(10) . .
Cd1 C1 C2 C4 16(5) . .
C4 C2 C3 C4 1.1(12) . 3_675
C1 C2 C3 C4 178.6(7) . 3_675
C3 C2 C4 C3 -1.1(12) . 3_675
C1 C2 C4 C3 -178.6(7) . 3_675
O3 C5 C6 C8 175.3(6) . .
O4 C5 C6 C8 -7.9(9) . .
Cd1 C5 C6 C8 -74(3) . .
O3 C5 C6 C7 -7.9(9) . .
O4 C5 C6 C7 168.9(6) . .
Cd1 C5 C6 C7 103(3) . .
C8 C6 C7 C8 3.3(8) . 2
C5 C6 C7 C8 -173.5(6) . 2
C7 C6 C8 C7 -0.3(8) . 2
C5 C6 C8 C7 176.6(6) . 2
N1 C9 C10 C11 0.0(12) . .
C9 C10 C11 C12 -0.8(11) . .
C9 C10 C11 N2 177.8(7) . .
C10 C11 C12 C13 0.3(11) . .
N2 C11 C12 C13 -178.4(7) . .
C11 C12 C13 N1 1.1(12) . .
O5 C14 C15 C16 139.0(9) . .
N2 C14 C15 C16 -38.8(10) . .
O5 C14 C15 C24 -35.2(11) . .
N2 C14 C15 C24 147.0(7) . .
C24 C15 C16 C17 1.1(13) . .
C14 C15 C16 C17 -173.1(8) . .
C15 C16 C17 C18 -0.5(15) . .
C16 C17 C18 C19 0.0(14) . .
C16 C17 C18 C25 -179.5(8) . .
C17 C18 C19 C24 -0.1(11) . .
C25 C18 C19 C24 179.5(7) . .
C17 C18 C19 C20 176.1(8) . .
C25 C18 C19 C20 -4.3(11) . .
C24 C19 C20 C21 -1.0(11) . .
C18 C19 C20 C21 -177.3(7) . .
C19 C20 C21 C22 -3.0(12) . .
C20 C21 C22 C23 3.9(13) . .
C21 C22 C23 C24 -0.7(12) . .
C20 C19 C24 C23 4.1(10) . .
C18 C19 C24 C23 -179.6(7) . .
C20 C19 C24 C15 -175.6(7) . .
C18 C19 C24 C15 0.7(10) . .
C22 C23 C24 C19 -3.3(11) . .
C22 C23 C24 C15 176.5(7) . .
C16 C15 C24 C19 -1.2(11) . .
C14 C15 C24 C19 172.9(6) . .
C16 C15 C24 C23 179.1(8) . .
C14 C15 C24 C23 -6.8(11) . .
C17 C18 C25 O6 126.1(9) . .
C19 C18 C25 O6 -53.4(11) . .
C17 C18 C25 N3 -52.7(11) . .
C19 C18 C25 N3 127.8(7) . .
C29 C26 C27 C28 0.0(10) . .
N3 C26 C27 C28 179.7(6) . .
C26 C27 C28 N4 -0.7(10) . .
C27 C26 C29 C30 0.9(10) . .
N3 C26 C29 C30 -178.9(6) . .
C26 C29 C30 N4 -1.0(11) . .
O3 C5 Cd1 N1 46.8(4) . .
O4 C5 Cd1 N1 -141.2(4) . .
C6 C5 Cd1 N1 -69(3) . .
O3 C5 Cd1 O1 -80.6(4) . .
O4 C5 Cd1 O1 91.4(4) . .
C6 C5 Cd1 O1 163(3) . .
O3 C5 Cd1 N4 150.5(4) . 4_455
O4 C5 Cd1 N4 -37.5(4) . 4_455
C6 C5 Cd1 N4 34(3) . 4_455
O3 C5 Cd1 O4 -172.0(6) . .
C6 C5 Cd1 O4 72(3) . .
O4 C5 Cd1 O3 172.0(6) . .
C6 C5 Cd1 O3 -116(3) . .
O3 C5 Cd1 O2 -72.3(5) . .
O4 C5 Cd1 O2 99.7(5) . .
C6 C5 Cd1 O2 172(2) . .
O3 C5 Cd1 C1 -76.7(4) . .
O4 C5 Cd1 C1 95.3(4) . .
C6 C5 Cd1 C1 167(3) . .
O2 C1 Cd1 N1 50.9(5) . .
O1 C1 Cd1 N1 -132.2(4) . .
C2 C1 Cd1 N1 -132(4) . .
O2 C1 Cd1 O1 -177.0(7) . .
C2 C1 Cd1 O1 0(4) . .
O2 C1 Cd1 N4 -52.6(5) . 4_455
O1 C1 Cd1 N4 124.4(4) . 4_455
C2 C1 Cd1 N4 125(4) . 4_455
O2 C1 Cd1 O4 -154.4(4) . .
O1 C1 Cd1 O4 22.5(5) . .
C2 C1 Cd1 O4 23(4) . .
O2 C1 Cd1 O3 145.9(4) . .
O1 C1 Cd1 O3 -37.2(5) . .
C2 C1 Cd1 O3 -37(4) . .
O1 C1 Cd1 O2 177.0(7) . .
C2 C1 Cd1 O2 177(4) . .
O2 C1 Cd1 C5 174.3(4) . .
O1 C1 Cd1 C5 -8.7(5) . .
C2 C1 Cd1 C5 -8(4) . .
C12 C13 N1 C9 -1.9(11) . .
C12 C13 N1 Cd1 -174.8(6) . .
C10 C9 N1 C13 1.4(11) . .
C10 C9 N1 Cd1 174.7(6) . .
O1 Cd1 N1 C13 -157.8(5) . .
N4 Cd1 N1 C13 -18.6(6) 4_455 .
O4 Cd1 N1 C13 75.4(6) . .
O3 Cd1 N1 C13 117.2(6) . .
O2 Cd1 N1 C13 -113.5(6) . .
C5 Cd1 N1 C13 97.4(6) . .
C1 Cd1 N1 C13 -134.0(5) . .
O1 Cd1 N1 C9 29.6(6) . .
N4 Cd1 N1 C9 168.7(5) 4_455 .
O4 Cd1 N1 C9 -97.2(5) . .
O3 Cd1 N1 C9 -55.4(5) . .
O2 Cd1 N1 C9 73.8(5) . .
C5 Cd1 N1 C9 -75.2(5) . .
C1 Cd1 N1 C9 53.3(6) . .
O5 C14 N2 C11 6.6(12) . .
C15 C14 N2 C11 -175.7(6) . .
C12 C11 N2 C14 -164.3(7) . .
C10 C11 N2 C14 17.1(11) . .
O6 C25 N3 C26 -3.1(12) . .
C18 C25 N3 C26 175.7(6) . .
C29 C26 N3 C25 176.3(7) . .
C27 C26 N3 C25 -3.5(11) . .
C27 C28 N4 C30 0.6(10) . .
C27 C28 N4 Cd1 -168.5(5) . 4_656
C29 C30 N4 C28 0.3(10) . .
C29 C30 N4 Cd1 169.7(6) . 4_656
O2 C1 O1 Cd1 3.2(8) . .
C2 C1 O1 Cd1 -180.0(5) . .
N1 Cd1 O1 C1 58.7(5) . .
N4 Cd1 O1 C1 -68.7(5) 4_455 .
O4 Cd1 O1 C1 -159.9(4) . .
O3 Cd1 O1 C1 144.9(4) . .
O2 Cd1 O1 C1 -1.7(4) . .
C5 Cd1 O1 C1 172.3(4) . .
O1 C1 O2 Cd1 -2.9(7) . .
C2 C1 O2 Cd1 -179.6(5) . .
N1 Cd1 O2 C1 -132.7(4) . .
O1 Cd1 O2 C1 1.7(4) . .
N4 Cd1 O2 C1 132.5(4) 4_455 .
O4 Cd1 O2 C1 36.6(6) . .
O3 Cd1 O2 C1 -43.5(5) . .
C5 Cd1 O2 C1 -8.6(6) . .
O4 C5 O3 Cd1 -7.9(6) . .
C6 C5 O3 Cd1 168.8(5) . .
N1 Cd1 O3 C5 -136.3(4) . .
O1 Cd1 O3 C5 98.8(4) . .
N4 Cd1 O3 C5 -40.6(5) 4_455 .
O4 Cd1 O3 C5 4.5(3) . .
O2 Cd1 O3 C5 133.6(4) . .
C1 Cd1 O3 C5 114.5(4) . .
O3 C5 O4 Cd1 8.4(6) . .
C6 C5 O4 Cd1 -168.4(4) . .
N1 Cd1 O4 C5 49.6(4) . .
O1 Cd1 O4 C5 -89.2(4) . .
N4 Cd1 O4 C5 145.9(4) 4_455 .
O3 Cd1 O4 C5 -4.5(3) . .
O2 Cd1 O4 C5 -116.5(4) . .
C1 Cd1 O4 C5 -99.1(4) . .
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 0.166 0.022 0.043 37 10 ' '
2 0.166 -0.022 0.543 38 9 ' '
3 0.500 -0.077 0.250 150 43 ' '
4 0.500 0.076 0.750 150 43 ' '
5 0.830 0.023 0.456 35 11 ' '
6 0.830 -0.023 0.956 36 11 ' '
