#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/77/4507727.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_4507727
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jinsong'
'Zhang, Mingdao'
'Yang, Qingxiang'
'Li, Yizhi'
'Zheng, Hegen'
_publ_section_title
;
 Tuning Structural Topologies of a Series of Metal--Organic Frameworks:
 Different Bent Dicarboxylates
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2111
_journal_paper_doi               10.1021/cg400180j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C92 H62 Cd2 N8 O15 S2'
_chemical_formula_sum            'C92 H62 Cd2 N8 O15 S2'
_chemical_formula_weight         1808.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.851(1)
_cell_angle_beta                 102.530(1)
_cell_angle_gamma                119.010(1)
_cell_formula_units_Z            1
_cell_length_a                   13.2457(8)
_cell_length_b                   13.2560(7)
_cell_length_c                   15.0285(15)
_cell_measurement_reflns_used    5745
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.005
_cell_measurement_theta_min      2.396
_cell_volume                     2223.3(3)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13637
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.8908
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0584
_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)+(0.0500P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                6822
_reflns_number_total             8729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400180j_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     ' -P1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507727
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
C1 C 0.2184(4) 0.3356(4) 1.1329(3) 0.0515(12) Uani 1 1 d .
H1 H 0.2565 0.3908 1.1865 0.062 Uiso 1 1 calc R
C2 C 0.2175(4) 0.3733(4) 1.0477(3) 0.0432(10) Uani 1 1 d .
H2 H 0.2526 0.4526 1.0441 0.052 Uiso 1 1 calc R
C3 C 0.1627(3) 0.2896(3) 0.9667(3) 0.0355(8) Uani 1 1 d .
C4 C 0.1088(4) 0.1718(4) 0.9749(3) 0.0511(12) Uani 1 1 d .
H4 H 0.0705 0.1157 0.9220 0.061 Uiso 1 1 calc R
C5 C 0.1116(4) 0.1372(4) 1.0605(3) 0.0478(10) Uani 1 1 d .
H5 H 0.0777 0.0581 1.0650 0.057 Uiso 1 1 calc R
C6 C 0.1619(3) 0.3235(3) 0.8723(3) 0.0343(8) Uani 1 1 d .
C7 C 0.2655(4) 0.4180(4) 0.8587(3) 0.0383(9) Uani 1 1 d .
H7 H 0.3305 0.4632 0.9093 0.046 Uiso 1 1 calc R
C8 C 0.2728(4) 0.4449(3) 0.7733(3) 0.0385(9) Uani 1 1 d .
C9 C 0.1727(3) 0.3799(3) 0.6972(3) 0.0379(9) Uani 1 1 d .
H9 H 0.1752 0.3996 0.6386 0.046 Uiso 1 1 calc R
C10 C 0.0700(3) 0.2859(3) 0.7105(3) 0.0365(9) Uani 1 1 d .
C11 C 0.0655(4) 0.2605(3) 0.7973(3) 0.0390(9) Uani 1 1 d .
H11 H -0.0046 0.1992 0.8058 0.047 Uiso 1 1 calc R
C12 C 0.5721(4) 0.7266(4) 0.8066(4) 0.0512(11) Uani 1 1 d .
H12 H 0.6251 0.7920 0.8514 0.061 Uiso 1 1 calc R
C13 C 0.4659(4) 0.6438(4) 0.8226(3) 0.0492(11) Uani 1 1 d .
H13 H 0.4463 0.6564 0.8761 0.059 Uiso 1 1 calc R
C14 C 0.3879(3) 0.5415(3) 0.7594(3) 0.0344(8) Uani 1 1 d .
C15 C 0.4193(4) 0.5298(4) 0.6774(3) 0.0503(11) Uani 1 1 d .
H15 H 0.3683 0.4634 0.6331 0.060 Uiso 1 1 calc R
C16 C 0.5238(4) 0.6146(4) 0.6618(3) 0.0513(11) Uani 1 1 d .
H16 H 0.5426 0.6046 0.6073 0.062 Uiso 1 1 calc R
C17 C -0.0770(3) 0.2660(4) 0.5828(3) 0.0405(9) Uani 1 1 d .
C18 C -0.0784(4) 0.3675(4) 0.6127(3) 0.0402(9) Uani 1 1 d .
H18 H -0.0381 0.4073 0.6727 0.048 Uiso 1 1 calc R
C19 C -0.1408(3) 0.4069(3) 0.5512(3) 0.0393(9) Uani 1 1 d .
C20 C -0.1984(4) 0.3496(4) 0.4604(3) 0.0463(10) Uani 1 1 d .
H20 H -0.2380 0.3783 0.4195 0.056 Uiso 1 1 calc R
C21 C -0.1972(4) 0.2503(4) 0.4306(3) 0.0428(10) Uani 1 1 d .
C22 C -0.1376(4) 0.2086(4) 0.4906(3) 0.0423(9) Uani 1 1 d .
H22 H -0.1371 0.1418 0.4703 0.051 Uiso 1 1 calc R
C23 C -0.0836(4) 0.6800(4) 0.6986(3) 0.0448(10) Uani 1 1 d .
H23 H -0.0289 0.7320 0.7516 0.054 Uiso 1 1 calc R
C24 C -0.0698(4) 0.5892(4) 0.6653(3) 0.0500(11) Uani 1 1 d .
H24 H -0.0063 0.5811 0.6972 0.060 Uiso 1 1 calc R
C25 C -0.1499(4) 0.5096(3) 0.5844(3) 0.0368(9) Uani 1 1 d .
C26 C -0.2412(4) 0.5273(4) 0.5401(3) 0.0435(10) Uani 1 1 d .
H26 H -0.2957 0.4767 0.4864 0.052 Uiso 1 1 calc R
C27 C -0.2549(4) 0.6166(3) 0.5723(3) 0.0400(9) Uani 1 1 d .
H27 H -0.3168 0.6264 0.5396 0.048 Uiso 1 1 calc R
C28 C -0.3001(4) 0.2114(4) 0.1699(3) 0.0566(12) Uani 1 1 d .
H28 H -0.2900 0.2560 0.1225 0.068 Uiso 1 1 calc R
C29 C -0.2440(5) 0.2671(4) 0.2611(3) 0.0625(14) Uani 1 1 d .
H29 H -0.1973 0.3480 0.2763 0.075 Uiso 1 1 calc R
C30 C -0.2623(4) 0.1920(4) 0.3315(3) 0.0458(10) Uani 1 1 d .
C31 C -0.3296(4) 0.0748(4) 0.3048(3) 0.0492(11) Uani 1 1 d .
H31 H -0.3413 0.0268 0.3498 0.059 Uiso 1 1 calc R
C32 C -0.3819(6) 0.0233(5) 0.2124(3) 0.0697(16) Uani 1 1 d .
H32 H -0.4242 -0.0576 0.1957 0.084 Uiso 1 1 calc R
C33 C 0.2726(4) -0.0031(4) 1.3067(3) 0.0453(10) Uani 1 1 d .
C34 C 0.3171(3) -0.0887(3) 1.3197(3) 0.0409(9) Uani 1 1 d .
C35 C 0.3016(4) -0.1631(4) 1.2442(3) 0.0486(11) Uani 1 1 d .
H35 H 0.2583 -0.1640 1.1862 0.058 Uiso 1 1 calc R
C36 C 0.3488(4) -0.2347(4) 1.2539(3) 0.0487(11) Uani 1 1 d .
H36 H 0.3409 -0.2819 1.2027 0.058 Uiso 1 1 calc R
C37 C 0.4087(3) -0.2357(3) 1.3413(3) 0.0382(9) Uani 1 1 d .
C38 C 0.4216(4) -0.1658(3) 1.4189(3) 0.0406(9) Uani 1 1 d .
H38 H 0.4613 -0.1683 1.4773 0.049 Uiso 1 1 calc R
C39 C 0.3747(4) -0.0932(4) 1.4079(3) 0.0424(9) Uani 1 1 d .
H39 H 0.3813 -0.0470 1.4592 0.051 Uiso 1 1 calc R
C40 C 0.6195(4) -0.2313(3) 1.3368(3) 0.0383(9) Uani 1 1 d .
C41 C 0.7141(3) -0.1644(4) 1.4138(3) 0.0422(9) Uani 1 1 d .
H41 H 0.7022 -0.1697 1.4727 0.051 Uiso 1 1 calc R
C42 C 0.8268(4) -0.0895(4) 1.4023(3) 0.0473(10) Uani 1 1 d .
H42 H 0.8908 -0.0440 1.4535 0.057 Uiso 1 1 calc R
C43 C 0.8438(4) -0.0825(4) 1.3128(3) 0.0422(9) Uani 1 1 d .
C44 C 0.7474(4) -0.1509(4) 1.2369(3) 0.0411(9) Uani 1 1 d .
H44 H 0.7578 -0.1455 1.1777 0.049 Uiso 1 1 calc R
C45 C 0.6363(4) -0.2268(4) 1.2490(3) 0.0411(9) Uani 1 1 d .
H45 H 0.5728 -0.2749 1.1982 0.049 Uiso 1 1 calc R
Cd1 Cd 0.19261(3) 0.15167(3) 1.28317(2) 0.03439(9) Uani 1 1 d .
C46 C 0.9674(4) 0.0012(4) 1.3043(3) 0.0497(12) Uani 1 1 d .
O6 O 0.9768(3) 0.0186(2) 1.2204(2) 0.0511(8) Uani 1 1 d .
N1 N 0.1648(3) 0.2200(3) 1.1400(2) 0.0468(9) Uani 1 1 d .
N2 N 0.6016(3) 0.7147(3) 0.7261(3) 0.0456(9) Uani 1 1 d .
N3 N -0.1769(3) 0.6929(3) 0.6538(3) 0.0452(8) Uani 1 1 d .
N4 N -0.3697(4) 0.0927(4) 0.1487(3) 0.0679(13) Uani 1 1 d .
O1 O -0.0267(3) 0.2160(2) 0.63584(19) 0.0434(7) Uani 1 1 d .
O2 O 0.2193(3) -0.0027(2) 1.2245(2) 0.0418(7) Uani 1 1 d .
O3 O 0.2941(3) 0.0656(3) 1.3743(2) 0.0407(6) Uani 1 1 d .
O4 O 0.4931(3) -0.3507(3) 1.4415(2) 0.0522(8) Uani 1 1 d .
O5 O 0.4080(3) -0.4175(3) 1.2752(2) 0.0554(8) Uani 1 1 d .
O7 O 1.0519(3) 0.0517(3) 1.3701(2) 0.0520(8) Uani 1 1 d .
O1W O 0.4479(6) 0.9828(6) 0.0174(5) 0.069(2) Uani 0.50 1 d P
H1WA H 0.4755 1.0306 0.0672 0.083 Uiso 0.50 1 d PR
H1WC H 0.3900 0.9859 -0.0174 0.083 Uiso 0.50 1 d PR
S1 S 0.47716(9) -0.32427(9) 1.35198(8) 0.0425(2) 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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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
N1 C1 C2 121.7(4) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C1 C2 C3 119.1(4) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 118.6(4) . .
C4 C3 C6 119.1(3) . .
C2 C3 C6 122.2(3) . .
C5 C4 C3 120.9(4) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 N1 120.1(4) . .
C4 C5 H5 119.9 . .
N1 C5 H5 119.9 . .
C11 C6 C7 118.5(3) . .
C11 C6 C3 122.1(3) . .
C7 C6 C3 119.3(3) . .
C8 C7 C6 121.3(4) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C7 C8 C9 119.4(4) . .
C7 C8 C14 120.4(4) . .
C9 C8 C14 120.2(3) . .
C10 C9 C8 119.3(3) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C11 C10 O1 119.7(3) . .
C11 C10 C9 119.9(4) . .
O1 C10 C9 120.3(3) . .
C10 C11 C6 121.5(4) . .
C10 C11 H11 119.3 . .
C6 C11 H11 119.3 . .
N2 C12 C13 121.7(4) . .
N2 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C12 C13 C14 120.6(4) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C15 117.2(4) . .
C13 C14 C8 124.0(4) . .
C15 C14 C8 118.8(4) . .
C16 C15 C14 121.2(4) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 N2 120.9(4) . .
C15 C16 H16 119.5 . .
N2 C16 H16 119.5 . .
O1 C17 C22 115.9(4) . .
O1 C17 C18 125.0(4) . .
C22 C17 C18 119.0(4) . .
C19 C18 C17 119.1(4) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 120.7(4) . .
C18 C19 C25 119.4(4) . .
C20 C19 C25 119.9(4) . .
C21 C20 C19 120.4(4) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C22 C21 C20 119.9(4) . .
C22 C21 C30 122.3(4) . .
C20 C21 C30 117.7(4) . .
C21 C22 C17 120.7(4) . .
C21 C22 H22 119.6 . .
C17 C22 H22 119.6 . .
N3 C23 C24 120.4(4) . .
N3 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C25 121.5(4) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C26 C25 C24 116.3(4) . .
C26 C25 C19 121.6(4) . .
C24 C25 C19 122.0(4) . .
C27 C26 C25 122.4(4) . .
C27 C26 H26 118.8 . .
C25 C26 H26 118.8 . .
C26 C27 N3 120.7(4) . .
C26 C27 H27 119.6 . .
N3 C27 H27 119.6 . .
N4 C28 C29 121.1(4) . .
N4 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C28 C29 C30 116.5(4) . .
C28 C29 H29 121.8 . .
C30 C29 H29 121.8 . .
C31 C30 C29 118.9(4) . .
C31 C30 C21 123.8(4) . .
C29 C30 C21 117.2(4) . .
C30 C31 C32 122.5(4) . .
C30 C31 H31 118.8 . .
C32 C31 H31 118.8 . .
N4 C32 C31 118.3(5) . .
N4 C32 H32 120.9 . .
C31 C32 H32 120.9 . .
O3 C33 O2 123.6(4) . .
O3 C33 C34 118.3(4) . .
O2 C33 C34 118.0(4) . .
O3 C33 Cd1 61.7(2) . .
O2 C33 Cd1 62.0(2) . .
C34 C33 Cd1 179.9(3) . .
C35 C34 C39 119.5(4) . .
C35 C34 C33 120.4(4) . .
C39 C34 C33 120.1(4) . .
C36 C35 C34 121.0(4) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C35 C36 C37 118.7(4) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
C36 C37 C38 121.7(4) . .
C36 C37 S1 118.1(3) . .
C38 C37 S1 120.1(3) . .
C39 C38 C37 118.8(4) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C38 C39 C34 120.1(4) . .
C38 C39 H39 120.0 . .
C34 C39 H39 120.0 . .
C45 C40 C41 121.1(4) . .
C45 C40 S1 119.9(3) . .
C41 C40 S1 119.0(3) . .
C40 C41 C42 119.4(4) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C41 C42 C43 119.8(4) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C44 C43 C42 119.5(4) . .
C44 C43 C46 122.9(4) . .
C42 C43 C46 117.5(4) . .
C45 C44 C43 120.3(4) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C44 C45 C40 119.8(4) . .
C44 C45 H45 120.1 . .
C40 C45 H45 120.1 . .
N3 Cd1 N1 85.31(13) 2_567 .
N3 Cd1 O7 79.57(12) 2_567 1_455
N1 Cd1 O7 129.66(12) . 1_455
N3 Cd1 O3 122.71(12) 2_567 .
N1 Cd1 O3 144.25(12) . .
O7 Cd1 O3 80.91(10) 1_455 .
N3 Cd1 O2 176.90(12) 2_567 .
N1 Cd1 O2 96.29(12) . .
O7 Cd1 O2 101.32(11) 1_455 .
O3 Cd1 O2 54.77(10) . .
N3 Cd1 O6 95.90(12) 2_567 1_455
N1 Cd1 O6 80.95(11) . 1_455
O7 Cd1 O6 53.72(10) 1_455 1_455
O3 Cd1 O6 113.90(10) . 1_455
O2 Cd1 O6 86.98(11) . 1_455
N3 Cd1 N2 92.03(12) 2_567 2_667
N1 Cd1 N2 76.16(12) . 2_667
O7 Cd1 N2 151.24(12) 1_455 2_667
O3 Cd1 N2 80.75(10) . 2_667
O2 Cd1 N2 85.79(11) . 2_667
O6 Cd1 N2 155.04(11) 1_455 2_667
N3 Cd1 C33 149.40(14) 2_567 .
N1 Cd1 C33 122.25(14) . .
O7 Cd1 C33 90.20(12) 1_455 .
O3 Cd1 C33 26.69(12) . .
O2 Cd1 C33 28.10(12) . .
O6 Cd1 C33 101.08(13) 1_455 .
N2 Cd1 C33 83.18(12) 2_667 .
O7 C46 O6 121.5(4) . .
O7 C46 C43 122.4(4) . .
O6 C46 C43 116.1(4) . .
C46 O6 Cd1 89.4(2) . 1_655
C1 N1 C5 119.5(3) . .
C1 N1 Cd1 122.6(3) . .
C5 N1 Cd1 116.6(3) . .
C12 N2 C16 118.3(4) . .
C12 N2 Cd1 118.6(3) . 2_667
C16 N2 Cd1 121.7(3) . 2_667
C23 N3 C27 118.6(4) . .
C23 N3 Cd1 117.6(3) . 2_567
C27 N3 Cd1 123.8(3) . 2_567
C32 N4 C28 122.6(4) . .
C17 O1 C10 118.1(3) . .
C33 O2 Cd1 89.9(2) . .
C33 O3 Cd1 91.6(3) . .
C46 O7 Cd1 95.3(3) . 1_655
O1W O1W H1WA 103.5 2_675 .
O1W O1W H1WC 116.4 2_675 .
H1WA O1W H1WC 109.5 . .
O4 S1 O5 119.3(2) . .
O4 S1 C40 107.63(19) . .
O5 S1 C40 109.7(2) . .
O4 S1 C37 110.4(2) . .
O5 S1 C37 105.36(19) . .
C40 S1 C37 103.27(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.361(5) .
C1 C2 1.389(6) .
C1 H1 0.9300 .
C2 C3 1.410(5) .
C2 H2 0.9300 .
C3 C4 1.390(5) .
C3 C6 1.501(5) .
C4 C5 1.379(6) .
C4 H4 0.9300 .
C5 N1 1.389(6) .
C5 H5 0.9300 .
C6 C11 1.370(5) .
C6 C7 1.402(5) .
C7 C8 1.354(5) .
C7 H7 0.9300 .
C8 C9 1.406(6) .
C8 C14 1.506(5) .
C9 C10 1.391(5) .
C9 H9 0.9300 .
C10 C11 1.364(5) .
C10 O1 1.385(5) .
C11 H11 0.9300 .
C12 N2 1.376(6) .
C12 C13 1.382(6) .
C12 H12 0.9300 .
C13 C14 1.393(6) .
C13 H13 0.9300 .
C14 C15 1.410(6) .
C15 C16 1.372(6) .
C15 H15 0.9300 .
C16 N2 1.384(6) .
C16 H16 0.9300 .
C17 O1 1.324(5) .
C17 C22 1.414(6) .
C17 C18 1.415(6) .
C18 C19 1.388(6) .
C18 H18 0.9300 .
C19 C20 1.393(6) .
C19 C25 1.502(6) .
C20 C21 1.386(6) .
C20 H20 0.9300 .
C21 C22 1.374(6) .
C21 C30 1.511(6) .
C22 H22 0.9300 .
C23 N3 1.365(6) .
C23 C24 1.395(6) .
C23 H23 0.9300 .
C24 C25 1.411(6) .
C24 H24 0.9300 .
C25 C26 1.378(6) .
C26 C27 1.370(6) .
C26 H26 0.9300 .
C27 N3 1.395(5) .
C27 H27 0.9300 .
C28 N4 1.365(6) .
C28 C29 1.392(6) .
C28 H28 0.9300 .
C29 C30 1.453(6) .
C29 H29 0.9300 .
C30 C31 1.353(6) .
C31 C32 1.391(6) .
C31 H31 0.9300 .
C32 N4 1.330(7) .
C32 H32 0.9300 .
C33 O3 1.226(5) .
C33 O2 1.285(5) .
C33 C34 1.513(6) .
C33 Cd1 2.729(4) .
C34 C35 1.390(6) .
C34 C39 1.397(6) .
C35 C36 1.363(6) .
C35 H35 0.9300 .
C36 C37 1.383(6) .
C36 H36 0.9300 .
C37 C38 1.392(6) .
C37 S1 1.791(4) .
C38 C39 1.373(6) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C45 1.384(5) .
C40 C41 1.386(6) .
C40 S1 1.754(4) .
C41 C42 1.389(6) .
C41 H41 0.9300 .
C42 C43 1.409(6) .
C42 H42 0.9300 .
C43 C44 1.391(6) .
C43 C46 1.505(5) .
C44 C45 1.379(6) .
C44 H44 0.9300 .
C45 H45 0.9300 .
Cd1 N3 2.358(3) 2_567
Cd1 N1 2.386(3) .
Cd1 O7 2.389(3) 1_455
Cd1 O3 2.403(3) .
Cd1 O2 2.410(3) .
Cd1 O6 2.451(3) 1_455
Cd1 N2 2.467(4) 2_667
C46 O7 1.195(5) .
C46 O6 1.311(5) .
O6 Cd1 2.451(3) 1_655
N2 Cd1 2.467(3) 2_667
N3 Cd1 2.358(3) 2_567
O4 S1 1.398(3) .
O5 S1 1.431(3) .
O7 Cd1 2.389(3) 1_655
O1W O1W 1.450(15) 2_675
O1W H1WA 0.8501 .
O1W H1WC 0.8499 .
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
N1 C1 C2 C3 -1.8(7) . .
C1 C2 C3 C4 1.4(7) . .
C1 C2 C3 C6 -177.8(4) . .
C2 C3 C4 C5 -1.7(7) . .
C6 C3 C4 C5 177.5(4) . .
C3 C4 C5 N1 2.3(8) . .
C4 C3 C6 C11 37.6(6) . .
C2 C3 C6 C11 -143.2(4) . .
C4 C3 C6 C7 -138.3(4) . .
C2 C3 C6 C7 41.0(6) . .
C11 C6 C7 C8 -2.3(6) . .
C3 C6 C7 C8 173.7(4) . .
C6 C7 C8 C9 2.8(6) . .
C6 C7 C8 C14 -175.8(4) . .
C7 C8 C9 C10 -2.9(6) . .
C14 C8 C9 C10 175.6(4) . .
C8 C9 C10 C11 2.6(6) . .
C8 C9 C10 O1 -175.7(4) . .
O1 C10 C11 C6 176.1(4) . .
C9 C10 C11 C6 -2.2(6) . .
C7 C6 C11 C10 2.0(6) . .
C3 C6 C11 C10 -173.9(4) . .
N2 C12 C13 C14 3.8(7) . .
C12 C13 C14 C15 -3.1(7) . .
C12 C13 C14 C8 177.5(4) . .
C7 C8 C14 C13 -35.4(6) . .
C9 C8 C14 C13 146.0(4) . .
C7 C8 C14 C15 145.2(4) . .
C9 C8 C14 C15 -33.4(6) . .
C13 C14 C15 C16 1.4(7) . .
C8 C14 C15 C16 -179.2(4) . .
C14 C15 C16 N2 -0.2(7) . .
O1 C17 C18 C19 -176.0(4) . .
C22 C17 C18 C19 1.0(6) . .
C17 C18 C19 C20 -1.9(6) . .
C17 C18 C19 C25 175.8(4) . .
C18 C19 C20 C21 1.8(6) . .
C25 C19 C20 C21 -175.8(4) . .
C19 C20 C21 C22 -0.8(7) . .
C19 C20 C21 C30 179.5(4) . .
C20 C21 C22 C17 -0.1(7) . .
C30 C21 C22 C17 179.6(4) . .
O1 C17 C22 C21 177.3(4) . .
C18 C17 C22 C21 0.0(6) . .
N3 C23 C24 C25 0.9(7) . .
C23 C24 C25 C26 0.6(6) . .
C23 C24 C25 C19 -175.9(4) . .
C18 C19 C25 C26 -156.6(4) . .
C20 C19 C25 C26 21.1(6) . .
C18 C19 C25 C24 19.8(6) . .
C20 C19 C25 C24 -162.6(4) . .
C24 C25 C26 C27 -0.3(6) . .
C19 C25 C26 C27 176.2(4) . .
C25 C26 C27 N3 -1.4(6) . .
N4 C28 C29 C30 0.9(8) . .
C28 C29 C30 C31 1.1(8) . .
C28 C29 C30 C21 177.1(5) . .
C22 C21 C30 C31 41.1(7) . .
C20 C21 C30 C31 -139.2(5) . .
C22 C21 C30 C29 -134.6(5) . .
C20 C21 C30 C29 45.1(6) . .
C29 C30 C31 C32 0.1(8) . .
C21 C30 C31 C32 -175.5(5) . .
C30 C31 C32 N4 -3.4(9) . .
O3 C33 C34 C35 -175.8(4) . .
O2 C33 C34 C35 0.8(6) . .
O3 C33 C34 C39 3.9(6) . .
O2 C33 C34 C39 -179.5(4) . .
C39 C34 C35 C36 -4.5(6) . .
C33 C34 C35 C36 175.2(4) . .
C34 C35 C36 C37 2.6(7) . .
C35 C36 C37 C38 0.1(7) . .
C35 C36 C37 S1 -176.7(3) . .
C36 C37 C38 C39 -0.8(6) . .
S1 C37 C38 C39 175.9(3) . .
C37 C38 C39 C34 -1.1(6) . .
C35 C34 C39 C38 3.7(6) . .
C33 C34 C39 C38 -176.0(4) . .
C45 C40 C41 C42 1.7(6) . .
S1 C40 C41 C42 -179.2(3) . .
C40 C41 C42 C43 -0.2(7) . .
C41 C42 C43 C44 0.0(7) . .
C41 C42 C43 C46 179.3(4) . .
C42 C43 C44 C45 -1.3(7) . .
C46 C43 C44 C45 179.5(4) . .
C43 C44 C45 C40 2.8(6) . .
C41 C40 C45 C44 -3.0(6) . .
S1 C40 C45 C44 177.9(3) . .
O3 C33 Cd1 N3 0.5(4) . 2_567
O2 C33 Cd1 N3 -176.3(2) . 2_567
O3 C33 Cd1 N1 151.8(2) . .
O2 C33 Cd1 N1 -25.0(3) . .
O3 C33 Cd1 O7 -69.0(2) . 1_455
O2 C33 Cd1 O7 114.2(2) . 1_455
O2 C33 Cd1 O3 -176.8(4) . .
O3 C33 Cd1 O2 176.8(4) . .
O3 C33 Cd1 O6 -122.0(2) . 1_455
O2 C33 Cd1 O6 61.3(2) . 1_455
O3 C33 Cd1 N2 82.9(3) . 2_667
O2 C33 Cd1 N2 -93.8(2) . 2_667
C44 C43 C46 O7 -173.1(5) . .
C42 C43 C46 O7 7.7(7) . .
C44 C43 C46 O6 8.9(7) . .
C42 C43 C46 O6 -170.3(4) . .
O7 C46 O6 Cd1 2.8(5) . 1_655
C43 C46 O6 Cd1 -179.1(4) . 1_655
C2 C1 N1 C5 2.4(7) . .
C2 C1 N1 Cd1 169.0(4) . .
C4 C5 N1 C1 -2.6(7) . .
C4 C5 N1 Cd1 -170.1(4) . .
N3 Cd1 N1 C1 41.3(4) 2_567 .
O7 Cd1 N1 C1 113.6(4) 1_455 .
O3 Cd1 N1 C1 -103.2(4) . .
O2 Cd1 N1 C1 -136.0(4) . .
O6 Cd1 N1 C1 138.1(4) 1_455 .
N2 Cd1 N1 C1 -51.9(4) 2_667 .
C33 Cd1 N1 C1 -124.5(4) . .
N3 Cd1 N1 C5 -151.7(3) 2_567 .
O7 Cd1 N1 C5 -79.4(4) 1_455 .
O3 Cd1 N1 C5 63.8(4) . .
O2 Cd1 N1 C5 31.0(3) . .
O6 Cd1 N1 C5 -54.9(3) 1_455 .
N2 Cd1 N1 C5 115.1(3) 2_667 .
C33 Cd1 N1 C5 42.5(4) . .
C13 C12 N2 C16 -2.5(7) . .
C13 C12 N2 Cd1 -169.2(4) . 2_667
C15 C16 N2 C12 0.7(7) . .
C15 C16 N2 Cd1 167.0(3) . 2_667
C24 C23 N3 C27 -2.6(6) . .
C24 C23 N3 Cd1 179.5(3) . 2_567
C26 C27 N3 C23 2.8(6) . .
C26 C27 N3 Cd1 -179.3(3) . 2_567
C31 C32 N4 C28 5.6(9) . .
C29 C28 N4 C32 -4.4(9) . .
C22 C17 O1 C10 154.5(4) . .
C18 C17 O1 C10 -28.4(6) . .
C11 C10 O1 C17 122.8(4) . .
C9 C10 O1 C17 -58.8(5) . .
O3 C33 O2 Cd1 -3.4(4) . .
C34 C33 O2 Cd1 -179.9(3) . .
N1 Cd1 O2 C33 159.0(2) . .
O7 Cd1 O2 C33 -68.4(2) 1_455 .
O3 Cd1 O2 C33 1.8(2) . .
O6 Cd1 O2 C33 -120.5(2) 1_455 .
N2 Cd1 O2 C33 83.4(2) 2_667 .
O2 C33 O3 Cd1 3.4(4) . .
C34 C33 O3 Cd1 179.9(3) . .
N3 Cd1 O3 C33 -179.7(2) 2_567 .
N1 Cd1 O3 C33 -43.1(3) . .
O7 Cd1 O3 C33 109.0(3) 1_455 .
O2 Cd1 O3 C33 -1.9(2) . .
O6 Cd1 O3 C33 65.6(3) 1_455 .
N2 Cd1 O3 C33 -93.2(3) 2_667 .
O6 C46 O7 Cd1 -2.9(5) . 1_655
C43 C46 O7 Cd1 179.2(4) . 1_655
C45 C40 S1 O4 154.9(3) . .
C41 C40 S1 O4 -24.2(4) . .
C45 C40 S1 O5 23.6(4) . .
C41 C40 S1 O5 -155.4(3) . .
C45 C40 S1 C37 -88.3(4) . .
C41 C40 S1 C37 92.6(4) . .
C36 C37 S1 O4 -157.8(3) . .
C38 C37 S1 O4 25.4(4) . .
C36 C37 S1 O5 -27.7(4) . .
C38 C37 S1 O5 155.5(3) . .
C36 C37 S1 C40 87.4(4) . .
C38 C37 S1 C40 -89.4(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 -0.098 0.402 0.000 443 19 ' '
