#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:32:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210885.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_7210885
loop_
_publ_author_name
'Zhao, Wen'
'Han, Jie'
'Tian, Ge'
'Zhao, Xiao-Li'
_publ_section_title
;
 Ancillary ligand-assisted structural diversity of six new MOFs with
 5-(4-carboxybenzoylamino)-isophthalic acid: syntheses, crystal structures
 and photoluminescence properties
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7522
_journal_paper_doi               10.1039/c3ce40858b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C80 H62 Cd3 N10 O17'
_chemical_formula_weight         1772.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.677(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.1977(17)
_cell_length_b                   13.9528(10)
_cell_length_c                   25.1006(18)
_cell_measurement_temperature    296(2)
_cell_volume                     8417.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47373
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.8176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         2.305
_refine_diff_density_min         -4.106
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7370
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0714
_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)+(0.0562P)²+185.3079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                6325
_reflns_number_total             7370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40858b.txt
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210885
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
Cd2 Cd 0.0000 0.26758(6) 0.2500 0.0322(2) Uani 1 2 d S . .
Cd1 Cd 0.229958(19) 0.23640(4) 0.921029(18) 0.02375(17) Uani 1 1 d . . .
O2 O 0.2282(2) 0.2322(5) 0.8282(2) 0.0534(17) Uani 1 1 d . . .
O4 O -0.1771(2) 0.2690(5) 0.4275(2) 0.0494(15) Uani 1 1 d . . .
O6 O -0.0060(2) 0.2641(6) 0.3390(2) 0.063(2) Uani 1 1 d . . .
N3 N 0.2286(3) 0.4016(5) 0.9251(3) 0.0494(19) Uani 1 1 d . . .
O7 O 0.1191(3) 0.2420(8) 0.5618(2) 0.094(3) Uani 1 1 d . . .
O1 O 0.1453(2) 0.2355(5) 0.8550(2) 0.0484(15) Uani 1 1 d . . .
O3 O -0.1727(2) 0.2392(5) 0.5137(2) 0.0510(16) Uani 1 1 d . . .
N2 N 0.2257(3) 1.0717(5) 0.9285(3) 0.0393(15) Uani 1 1 d . . .
C1 C 0.1512(4) 0.2375(10) 0.7605(3) 0.0694(19) Uani 1 1 d U . .
C2 C 0.0946(4) 0.2415(10) 0.7468(3) 0.0718(18) Uani 1 1 d U . .
H2A H 0.0712 0.2449 0.7736 0.086 Uiso 1 1 calc R . .
C3 C 0.0720(4) 0.2403(10) 0.6934(3) 0.0722(17) Uani 1 1 d U . .
H3A H 0.0336 0.2392 0.6847 0.087 Uiso 1 1 calc R . .
C4 C 0.1064(4) 0.2407(10) 0.6530(3) 0.0696(18) Uani 1 1 d U . .
C5 C 0.1627(4) 0.2388(10) 0.6677(3) 0.0686(19) Uani 1 1 d U . .
H5A H 0.1865 0.2387 0.6412 0.082 Uiso 1 1 calc R . .
C6 C 0.1851(3) 0.2370(8) 0.7208(3) 0.051(2) Uani 1 1 d . . .
H6A H 0.2235 0.2355 0.7295 0.061 Uiso 1 1 calc R . .
C7 C 0.0015(3) 0.2495(7) 0.5282(3) 0.041(2) Uani 1 1 d . . .
C8 C -0.0562(3) 0.2497(6) 0.5250(3) 0.0374(18) Uani 1 1 d . . .
H8A H -0.0734 0.2468 0.5562 0.045 Uiso 1 1 calc R . .
C9 C -0.0882(3) 0.2543(5) 0.4758(3) 0.0271(14) Uani 1 1 d . . .
C10 C -0.0624(3) 0.2594(5) 0.4292(3) 0.0261(14) Uani 1 1 d . . .
H10A H -0.0839 0.2627 0.3960 0.031 Uiso 1 1 calc R . .
C11 C -0.0049(3) 0.2594(5) 0.4321(3) 0.0279(15) Uani 1 1 d . . .
C12 C 0.0272(3) 0.2535(6) 0.4816(3) 0.0333(17) Uani 1 1 d . . .
H12A H 0.0658 0.2523 0.4835 0.040 Uiso 1 1 calc R . .
C13 C 0.1761(3) 0.2350(6) 0.8181(3) 0.0390(18) Uani 1 1 d . . .
C14 C -0.1507(3) 0.2541(5) 0.4725(3) 0.0255(14) Uani 1 1 d . . .
C15 C 0.0233(3) 0.2643(6) 0.3823(3) 0.0342(17) Uani 1 1 d U . .
C16 C 0.0859(3) 0.2446(8) 0.5943(3) 0.055(3) Uani 1 1 d . . .
C17 C 0.2694(4) 1.0185(7) 0.9280(4) 0.057(2) Uani 1 1 d . . .
H17A H 0.3039 1.0474 0.9271 0.069 Uiso 1 1 calc R . .
C18 C 0.2660(5) 0.9169(8) 0.9289(5) 0.072(3) Uani 1 1 d U A .
H18A H 0.2982 0.8808 0.9284 0.086 Uiso 1 1 calc R . .
C19 C 0.2170(5) 0.8720(8) 0.9305(4) 0.068(3) Uani 1 1 d U . .
C20 C 0.1715(6) 0.9286(8) 0.9327(5) 0.080(4) Uani 1 1 d . A .
H20A H 0.1368 0.9015 0.9354 0.096 Uiso 1 1 calc R . .
C21 C 0.1775(5) 1.0253(7) 0.9310(5) 0.066(3) Uani 1 1 d . . .
H21A H 0.1456 1.0623 0.9317 0.079 Uiso 1 1 calc R A .
C22 C 0.2021(7) 0.7700(13) 0.9279(7) 0.040(2) Uani 0.50 1 d PDU A 1
H22A H 0.1649 0.7517 0.9228 0.048 Uiso 0.50 1 calc PR A 1
C23 C 0.2432(7) 0.7017(12) 0.9331(6) 0.038(2) Uani 0.50 1 d PDU A 1
H23A H 0.2801 0.7213 0.9387 0.046 Uiso 0.50 1 calc PR A 1
C22' C 0.2425(8) 0.7609(15) 0.9343(7) 0.046(2) Uani 0.50 1 d PU A 2
H22B H 0.2796 0.7423 0.9406 0.055 Uiso 0.50 1 calc PR A 2
C23' C 0.2021(8) 0.7104(14) 0.9269(7) 0.045(2) Uani 0.50 1 d PU A 2
H23B H 0.1647 0.7274 0.9211 0.053 Uiso 0.50 1 calc PR A 2
C24 C 0.1816(5) 0.4492(7) 0.9283(4) 0.060(3) Uani 1 1 d . . .
H24A H 0.1484 0.4160 0.9291 0.072 Uiso 1 1 calc R . .
C25 C 0.1821(7) 0.5507(9) 0.9303(4) 0.085(4) Uani 1 1 d . A .
H25A H 0.1490 0.5837 0.9319 0.102 Uiso 1 1 calc R . .
C26 C 0.2310(8) 0.6014(8) 0.9300(4) 0.084(4) Uani 1 1 d U . .
C27 C 0.2790(7) 0.5484(8) 0.9257(5) 0.082(4) Uani 1 1 d . A .
H27A H 0.3128 0.5793 0.9239 0.098 Uiso 1 1 calc R . .
C28 C 0.2760(5) 0.4504(7) 0.9242(4) 0.066(3) Uani 1 1 d . . .
H28A H 0.3087 0.4160 0.9225 0.079 Uiso 1 1 calc R A .
N1 N 0.0309(3) 0.2468(8) 0.5804(3) 0.073(3) Uani 1 1 d . . .
H1A H 0.0108 0.2466 0.6065 0.087 Uiso 1 1 calc R . .
C39 C 0.2271(7) 0.0061(16) 0.2668(9) 0.056(7) Uani 0.50 1 d PDU . 1
H39A H 0.2282 -0.0426 0.2922 0.067 Uiso 0.50 1 calc PR . 1
C40 C 0.2718(6) 0.0206(15) 0.2427(10) 0.053(5) Uani 0.50 1 d PD . 1
H40A H 0.2699 0.0603 0.2128 0.064 Uiso 0.50 1 calc PR . 1
C34 C 0.4227(4) -0.0573(9) 0.2997(4) 0.050(4) Uani 0.50 1 d PG . 1
H34A H 0.4512 -0.0532 0.3278 0.060 Uiso 0.50 1 calc PR . 1
C35 C 0.3702(4) -0.0215(10) 0.3058(4) 0.053(5) Uani 0.50 1 d PG . 1
H35A H 0.3635 0.0065 0.3381 0.064 Uiso 0.50 1 calc PR . 1
C36 C 0.3276(3) -0.0277(10) 0.2637(5) 0.046(5) Uani 0.50 1 d PGD . 1
C37 C 0.3375(4) -0.0696(11) 0.2155(4) 0.061(6) Uani 0.50 1 d PG . 1
H37A H 0.3090 -0.0737 0.1874 0.074 Uiso 0.50 1 calc PR . 1
C38 C 0.3900(5) -0.1054(10) 0.2094(3) 0.054(6) Uani 0.50 1 d PG . 1
H38A H 0.3966 -0.1334 0.1771 0.065 Uiso 0.50 1 calc PR . 1
N5 N 0.4326(3) -0.0992(9) 0.2515(4) 0.037(3) Uani 0.50 1 d PGU . 1
C39' C 0.2262(7) 0.0071(14) 0.2379(12) 0.055(5) Uani 0.50 1 d PD . 2
H39B H 0.2289 -0.0186 0.2041 0.066 Uiso 0.50 1 calc PR . 2
C40' C 0.2728(8) 0.000(3) 0.2717(8) 0.079(9) Uani 0.50 1 d PD . 2
H40B H 0.2754 0.0130 0.3082 0.095 Uiso 0.50 1 calc PR . 2
C34' C 0.4136(4) -0.0532(9) 0.2160(5) 0.056(5) Uani 0.50 1 d PG . 2
H34B H 0.4418 -0.0328 0.1965 0.068 Uiso 0.50 1 calc PR . 2
C35' C 0.3638(5) -0.0026(8) 0.2130(5) 0.056(5) Uani 0.50 1 d PG . 2
H35B H 0.3588 0.0518 0.1916 0.068 Uiso 0.50 1 calc PR . 2
C36' C 0.3216(4) -0.0332(8) 0.2421(5) 0.036(5) Uani 0.50 1 d PGDU . 2
C37' C 0.3291(4) -0.1144(8) 0.2742(5) 0.041(4) Uani 0.50 1 d PG . 2
H37B H 0.3009 -0.1349 0.2936 0.049 Uiso 0.50 1 calc PR . 2
C38' C 0.3788(4) -0.1651(7) 0.2771(4) 0.048(4) Uani 0.50 1 d PG . 2
H38B H 0.3839 -0.2195 0.2986 0.058 Uiso 0.50 1 calc PR . 2
N5' N 0.4211(4) -0.1345(8) 0.2481(5) 0.034(4) Uani 0.50 1 d PGU . 2
N4 N 0.0777(4) 0.1712(8) 0.2531(5) 0.032(4) Uani 0.50 1 d PG . 1
C29 C 0.1197(4) 0.1996(7) 0.2231(4) 0.047(4) Uani 0.50 1 d PG . 1
H29A H 0.1154 0.2546 0.2022 0.056 Uiso 0.50 1 calc PR . 1
C30 C 0.1681(4) 0.1456(8) 0.2245(5) 0.047(4) Uani 0.50 1 d PG . 1
H30A H 0.1962 0.1646 0.2044 0.057 Uiso 0.50 1 calc PR . 1
C31 C 0.1746(4) 0.0633(8) 0.2557(5) 0.039(5) Uani 0.50 1 d PGDU . 1
C32 C 0.1326(5) 0.0349(7) 0.2857(5) 0.044(4) Uani 0.50 1 d PGU . 1
H32A H 0.1369 -0.0201 0.3067 0.053 Uiso 0.50 1 calc PR . 1
C33 C 0.0841(4) 0.0889(8) 0.2844(5) 0.042(4) Uani 0.50 1 d PGU . 1
H33A H 0.0561 0.0699 0.3044 0.050 Uiso 0.50 1 calc PR . 1
N4' N 0.0679(4) 0.1358(11) 0.2508(5) 0.049(6) Uani 0.50 1 d PG . 2
C29' C 0.0774(4) 0.0861(11) 0.2047(5) 0.070(6) Uani 0.50 1 d PG . 2
H29B H 0.0495 0.0819 0.1760 0.084 Uiso 0.50 1 calc PR . 2
C30' C 0.1286(5) 0.0427(10) 0.2015(5) 0.061(5) Uani 0.50 1 d PG . 2
H30B H 0.1350 0.0095 0.1707 0.073 Uiso 0.50 1 calc PR . 2
C31' C 0.1704(4) 0.0490(11) 0.2444(5) 0.052(6) Uani 0.50 1 d PGDU . 2
C32' C 0.1609(5) 0.0987(12) 0.2904(5) 0.070(7) Uani 0.50 1 d PG . 2
H32B H 0.1888 0.1028 0.3191 0.085 Uiso 0.50 1 calc PR . 2
C33' C 0.1096(6) 0.1420(11) 0.2936(4) 0.070(7) Uani 0.50 1 d PG . 2
H33B H 0.1033 0.1753 0.3245 0.084 Uiso 0.50 1 calc PR . 2
O1W O -0.0498(5) 0.3446(11) 0.6476(5) 0.057(3) Uani 0.50 1 d P . .
O2W O 0.0449(6) 0.1268(14) 0.8526(6) 0.188(7) Uani 1 1 d . . .
O5 O 0.0708(5) 0.3040(10) 0.3874(5) 0.059(3) Uani 0.60 1 d PU . .
O5' O 0.0717(5) 0.2320(16) 0.3851(5) 0.056(5) Uani 0.40 1 d P . .
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'
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
O6 Cd2 O6 177.5(4) . 2
O6 Cd2 N4 82.8(3) . 2
O6 Cd2 N4 95.7(3) 2 2
O6 Cd2 N4 95.7(3) . .
O6 Cd2 N4 82.8(3) 2 .
N4 Cd2 N4 108.6(6) 2 .
O6 Cd2 N5' 97.9(16) . 4
O6 Cd2 N5' 83.5(16) 2 4
N4 Cd2 N5' 179.3(16) 2 4
N4 Cd2 N5' 71.3(16) . 4
O6 Cd2 N5' 84(2) . 3_455
O6 Cd2 N5' 98(2) 2 3_455
N4 Cd2 N5' 71(2) 2 3_455
N4 Cd2 N5' 179(2) . 3_455
N5' Cd2 N5' 109(3) 4 3_455
O6 Cd2 N4' 95.5(4) . .
O6 Cd2 N4' 82.6(4) 2 .
N4 Cd2 N4' 96.1(5) 2 .
N4 Cd2 N4' 12.6(4) . .
N5' Cd2 N4' 83.9(15) 4 .
N5' Cd2 N4' 167(2) 3_455 .
O6 Cd2 N4' 82.6(4) . 2
O6 Cd2 N4' 95.5(4) 2 2
N4 Cd2 N4' 12.6(4) 2 2
N4 Cd2 N4' 96.1(5) . 2
N5' Cd2 N4' 167.4(16) 4 2
N5' Cd2 N4' 84(2) 3_455 2
N4' Cd2 N4' 83.5(7) . 2
O6 Cd2 N5 98.6(15) . 4
O6 Cd2 N5 83.3(15) 2 4
N4 Cd2 N5 166.8(18) 2 4
N4 Cd2 N5 84.4(19) . 4
N5' Cd2 N5 13(2) 4 4
N5' Cd2 N5 96(3) 3_455 4
N4' Cd2 N5 96.9(19) . 4
N4' Cd2 N5 178.7(14) 2 4
O6 Cd2 N5 83.3(18) . 3_455
O6 Cd2 N5 98.6(17) 2 3_455
N4 Cd2 N5 84(2) 2 3_455
N4 Cd2 N5 167(2) . 3_455
N5' Cd2 N5 96(3) 4 3_455
N5' Cd2 N5 13(3) 3_455 3_455
N4' Cd2 N5 178.7(16) . 3_455
N4' Cd2 N5 97(2) 2 3_455
N5 Cd2 N5 83(4) 4 3_455
O4 Cd1 O3 130.0(2) 8_556 2_556
O4 Cd1 N3 92.9(3) 8_556 .
O3 Cd1 N3 86.4(3) 2_556 .
O4 Cd1 N2 90.8(2) 8_556 1_545
O3 Cd1 N2 85.5(3) 2_556 1_545
N3 Cd1 N2 171.7(3) . 1_545
O4 Cd1 O2 88.5(2) 8_556 .
O3 Cd1 O2 141.5(2) 2_556 .
N3 Cd1 O2 94.1(3) . .
N2 Cd1 O2 93.5(2) 1_545 .
O4 Cd1 O1 142.49(19) 8_556 .
O3 Cd1 O1 87.5(2) 2_556 .
N3 Cd1 O1 91.1(2) . .
N2 Cd1 O1 90.5(2) 1_545 .
O2 Cd1 O1 54.03(19) . .
O4 Cd1 C13 115.5(2) 8_556 .
O3 Cd1 C13 114.6(2) 2_556 .
N3 Cd1 C13 92.3(3) . .
N2 Cd1 C13 92.8(2) 1_545 .
O2 Cd1 C13 27.0(2) . .
O1 Cd1 C13 27.1(2) . .
C13 O2 Cd1 95.9(5) . .
C14 O4 Cd1 117.7(5) . 8_455
C15 O6 Cd2 141.3(5) . .
C24 N3 C28 119.4(9) . .
C24 N3 Cd1 121.2(7) . .
C28 N3 Cd1 119.4(7) . .
C13 O1 Cd1 88.8(4) . .
C14 O3 Cd1 165.5(6) . 2_556
C17 N2 C21 116.1(8) . .
C17 N2 Cd1 121.8(6) . 1_565
C21 N2 Cd1 122.1(6) . 1_565
C6 C1 C2 118.9(8) . .
C6 C1 C13 119.8(8) . .
C2 C1 C13 121.3(8) . .
C1 C2 C3 120.8(9) . .
C1 C2 H2A 119.6 . .
C3 C2 H2A 119.6 . .
C4 C3 C2 120.3(8) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 117.7(8) . .
C5 C4 C16 118.2(8) . .
C3 C4 C16 124.1(8) . .
C4 C5 C6 122.0(9) . .
C4 C5 H5A 119.0 . .
C6 C5 H5A 119.0 . .
C1 C6 C5 120.2(8) . .
C1 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C12 C7 C8 119.8(6) . .
C12 C7 N1 123.6(7) . .
C8 C7 N1 116.6(6) . .
C9 C8 C7 120.5(6) . .
C9 C8 H8A 119.7 . .
C7 C8 H8A 119.7 . .
C8 C9 C10 119.7(6) . .
C8 C9 C14 120.3(6) . .
C10 C9 C14 120.1(6) . .
C11 C10 C9 120.2(6) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C10 C11 C12 120.1(6) . .
C10 C11 C15 120.7(6) . .
C12 C11 C15 119.2(6) . .
C7 C12 C11 119.8(6) . .
C7 C12 H12A 120.1 . .
C11 C12 H12A 120.1 . .
O1 C13 O2 121.2(7) . .
O1 C13 C1 120.3(7) . .
O2 C13 C1 118.5(7) . .
O1 C13 Cd1 64.2(4) . .
O2 C13 Cd1 57.1(4) . .
C1 C13 Cd1 175.2(6) . .
O3 C14 O4 124.0(6) . .
O3 C14 C9 118.9(6) . .
O4 C14 C9 117.0(6) . .
O6 C15 O5' 119.4(9) . .
O6 C15 O5 120.9(8) . .
O5' C15 O5 47.1(10) . .
O6 C15 C11 117.9(6) . .
O5' C15 C11 116.9(8) . .
O5 C15 C11 115.6(8) . .
O7 C16 N1 122.9(7) . .
O7 C16 C4 119.4(7) . .
N1 C16 C4 117.6(7) . .
N2 C17 C18 121.6(10) . .
N2 C17 H17A 119.2 . .
C18 C17 H17A 119.2 . .
C19 C18 C17 121.2(10) . .
C19 C18 H18A 119.4 . .
C17 C18 H18A 119.4 . .
C18 C19 C20 116.7(11) . .
C18 C19 C22 131.5(12) . .
C20 C19 C22 111.7(12) . .
C18 C19 C22' 96.5(11) . .
C20 C19 C22' 146.5(12) . .
C22 C19 C22' 35.8(9) . .
C21 C20 C19 119.1(12) . .
C21 C20 H20A 120.4 . .
C19 C20 H20A 120.4 . .
N2 C21 C20 125.3(11) . .
N2 C21 H21A 117.4 . .
C20 C21 H21A 117.4 . .
C23 C22 C19 119.9(16) . .
C23 C22 H22A 120.1 . .
C19 C22 H22A 120.1 . .
C22 C23 C26 122.2(17) . .
C22 C23 H23A 118.9 . .
C26 C23 H23A 118.9 . .
C23' C22' C19 104.3(17) . .
C23' C22' H22B 127.9 . .
C19 C22' H22B 127.9 . .
C22' C23' C26 101.4(18) . .
C22' C23' H23B 129.3 . .
C26 C23' H23B 129.3 . .
N3 C24 C25 119.8(11) . .
N3 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
C26 C25 C24 121.1(12) . .
C26 C25 H25A 119.5 . .
C24 C25 H25A 119.5 . .
C25 C26 C27 116.9(11) . .
C25 C26 C23 132.3(15) . .
C27 C26 C23 110.9(14) . .
C25 C26 C23' 96.4(13) . .
C27 C26 C23' 145.9(13) . .
C23 C26 C23' 36.4(9) . .
C28 C27 C26 119.4(13) . .
C28 C27 H27A 120.3 . .
C26 C27 H27A 120.3 . .
N3 C28 C27 123.4(12) . .
N3 C28 H28A 118.3 . .
C27 C28 H28A 118.3 . .
C16 N1 C7 128.4(7) . .
C16 N1 H1A 115.8 . .
C7 N1 H1A 115.8 . .
C40 C39 C31 124.0(16) . .
C40 C39 H39A 118.0 . .
C31 C39 H39A 118.0 . .
C39 C40 C36 120.5(17) . .
C39 C40 H40A 119.7 . .
C36 C40 H40A 119.7 . .
C35 C34 N5 120.0 . .
C35 C34 H34A 120.0 . .
N5 C34 H34A 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 C40 96.8(11) . .
C35 C36 C40 140.7(12) . .
C36 C37 C38 120.0 . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
N5 C38 C37 120.0 . .
N5 C38 H38A 120.0 . .
C37 C38 H38A 120.0 . .
C38 N5 C34 120.0 . .
C38 N5 Cd2 112.0(5) . 3_545
C34 N5 Cd2 120.6(5) . 3_545
C40' C39' C31' 132(2) . .
C40' C39' H39B 114.1 . .
C31' C39' H39B 114.1 . .
C39' C40' C36' 110.8(16) . .
C39' C40' H40B 124.6 . .
C36' C40' H40B 124.6 . .
C35' C34' N5' 120.0 . .
C35' C34' H34B 120.0 . .
N5' C34' H34B 120.0 . .
C36' C35' C34' 120.0 . .
C36' C35' H35B 120.0 . .
C34' C35' H35B 120.0 . .
C35' C36' C37' 120.0 . .
C35' C36' C40' 144.6(15) . .
C37' C36' C40' 91.2(14) . .
C36' C37' C38' 120.0 . .
C36' C37' H37B 120.0 . .
C38' C37' H37B 120.0 . .
N5' C38' C37' 120.0 . .
N5' C38' H38B 120.0 . .
C37' C38' H38B 120.0 . .
C38' N5' C34' 120.0 . .
C38' N5' Cd2 117.2(5) . 3_545
C34' N5' Cd2 122.6(5) . 3_545
C29 N4 C33 120.0 . .
C29 N4 Cd2 117.4(5) . .
C33 N4 Cd2 122.6(5) . .
C30 C29 N4 120.0 . .
C30 C29 H29A 120.0 . .
N4 C29 H29A 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 C39 125.5(10) . .
C32 C31 C39 114.0(10) . .
C33 C32 C31 120.0 . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 N4 120.0 . .
C32 C33 H33A 120.0 . .
N4 C33 H33A 120.0 . .
C29' N4' C33' 120.0 . .
C29' N4' Cd2 122.7(7) . .
C33' N4' Cd2 112.5(7) . .
C30' C29' N4' 120.0 . .
C30' C29' H29B 120.0 . .
N4' C29' H29B 120.0 . .
C29' C30' C31' 120.0 . .
C29' C30' H30B 120.0 . .
C31' C30' H30B 120.0 . .
C32' C31' C30' 120.0 . .
C32' C31' C39' 121.5(13) . .
C30' C31' C39' 118.4(13) . .
C31' C32' C33' 120.0 . .
C31' C32' H32B 120.0 . .
C33' C32' H32B 120.0 . .
C32' C33' N4' 120.0 . .
C32' C33' H33B 120.0 . .
N4' C33' H33B 120.0 . .
O5' O5 C15 65.3(11) . .
O5 O5' C15 67.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 O6 2.255(5) .
Cd2 O6 2.255(5) 2
Cd2 N4 2.305(7) 2
Cd2 N4 2.305(7) .
Cd2 N5' 2.344(10) 4
Cd2 N5' 2.344(10) 3_455
Cd2 N4' 2.465(10) .
Cd2 N4' 2.465(10) 2
Cd2 N5 2.476(13) 4
Cd2 N5 2.48(3) 3_455
Cd1 O4 2.237(5) 8_556
Cd1 O3 2.267(5) 2_556
Cd1 N3 2.308(7) .
Cd1 N2 2.309(7) 1_545
Cd1 O2 2.326(5) .
Cd1 O1 2.481(5) .
Cd1 C13 2.756(7) .
O2 C13 1.257(10) .
O4 C14 1.249(8) .
O4 Cd1 2.237(5) 8_455
O6 C15 1.227(9) .
N3 C24 1.327(12) .
N3 C28 1.336(12) .
O7 C16 1.210(11) .
O1 C13 1.254(10) .
O3 C14 1.233(8) .
O3 Cd1 2.267(5) 2_556
N2 C17 1.293(11) .
N2 C21 1.342(12) .
N2 Cd1 2.309(6) 1_565
C1 C6 1.364(12) .
C1 C2 1.373(12) .
C1 C13 1.499(10) .
C2 C3 1.388(12) .
C2 H2A 0.9300 .
C3 C4 1.385(13) .
C3 H3A 0.9300 .
C4 C5 1.369(12) .
C4 C16 1.500(11) .
C5 C6 1.378(11) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C12 1.387(10) .
C7 C8 1.389(10) .
C7 N1 1.417(9) .
C8 C9 1.381(9) .
C8 H8A 0.9300 .
C9 C10 1.389(9) .
C9 C14 1.503(9) .
C10 C11 1.385(9) .
C10 H10A 0.9300 .
C11 C12 1.390(9) .
C11 C15 1.495(9) .
C12 H12A 0.9300 .
C15 O5' 1.248(15) .
C15 O5 1.269(14) .
C16 N1 1.335(10) .
C17 C18 1.419(14) .
C17 H17A 0.9300 .
C18 C19 1.347(16) .
C18 H18A 0.9300 .
C19 C20 1.361(17) .
C19 C22 1.47(2) .
C19 C22' 1.67(2) .
C20 C21 1.357(15) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.372(16) .
C22 H22A 0.9300 .
C23 C26 1.43(2) .
C23 H23A 0.9300 .
C22' C23' 1.20(3) .
C22' H22B 0.9300 .
C23' C26 1.67(2) .
C23' H23B 0.9300 .
C24 C25 1.418(16) .
C24 H24A 0.9300 .
C25 C26 1.379(19) .
C25 H25A 0.9300 .
C26 C27 1.391(19) .
C27 C28 1.370(14) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
N1 H1A 0.8600 .
C39 C40 1.314(10) .
C39 C31 1.500(16) .
C39 H39A 0.9300 .
C40 C36 1.545(15) .
C40 H40A 0.9300 .
C34 C35 1.3900 .
C34 N5 1.3900 .
C34 H34A 0.9300 .
C35 C36 1.3900 .
C35 H35A 0.9300 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C37 H37A 0.9300 .
C38 N5 1.3900 .
C38 H38A 0.9300 .
N5 Cd2 2.476(9) 3_545
C39' C40' 1.33(3) .
C39' C31' 1.499(14) .
C39' H39B 0.9300 .
C40' C36' 1.538(16) .
C40' H40B 0.9300 .
C34' C35' 1.3900 .
C34' N5' 1.3900 .
C34' H34B 0.9300 .
C35' C36' 1.3900 .
C35' H35B 0.9300 .
C36' C37' 1.3900 .
C37' C38' 1.3900 .
C37' H37B 0.9300 .
C38' N5' 1.3900 .
C38' H38B 0.9300 .
N5' Cd2 2.344(7) 3_545
N4 C29 1.3900 .
N4 C33 1.3900 .
C29 C30 1.3900 .
C29 H29A 0.9300 .
C30 C31 1.3900 .
C30 H30A 0.9300 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
N4' C29' 1.3900 .
N4' C33' 1.3900 .
C29' C30' 1.3900 .
C29' H29B 0.9300 .
C30' C31' 1.3900 .
C30' H30B 0.9300 .
C31' C32' 1.3900 .
C32' C33' 1.3900 .
C32' H32B 0.9300 .
C33' H33B 0.9300 .
O5 O5' 1.01(2) .
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
O4 Cd1 O2 C13 -180.0(6) 8_556 .
O3 Cd1 O2 C13 2.1(8) 2_556 .
N3 Cd1 O2 C13 -87.2(6) . .
N2 Cd1 O2 C13 89.3(6) 1_545 .
O1 Cd1 O2 C13 1.3(5) . .
O6 Cd2 O6 C15 91.8(11) 2 .
N4 Cd2 O6 C15 146.0(12) 2 .
N4 Cd2 O6 C15 37.9(12) . .
N5' Cd2 O6 C15 -34.0(19) 4 .
N5' Cd2 O6 C15 -142(2) 3_455 .
N4' Cd2 O6 C15 50.5(12) . .
N4' Cd2 O6 C15 133.2(12) 2 .
N5 Cd2 O6 C15 -47(2) 4 .
N5 Cd2 O6 C15 -129(2) 3_455 .
O4 Cd1 N3 C24 -173.2(7) 8_556 .
O3 Cd1 N3 C24 -43.4(7) 2_556 .
N2 Cd1 N3 C24 -57(2) 1_545 .
O2 Cd1 N3 C24 98.1(7) . .
O1 Cd1 N3 C24 44.1(7) . .
C13 Cd1 N3 C24 71.1(7) . .
O4 Cd1 N3 C28 6.8(7) 8_556 .
O3 Cd1 N3 C28 136.7(7) 2_556 .
N2 Cd1 N3 C28 123.1(17) 1_545 .
O2 Cd1 N3 C28 -81.9(7) . .
O1 Cd1 N3 C28 -135.9(7) . .
C13 Cd1 N3 C28 -108.9(7) . .
O4 Cd1 O1 C13 -3.3(7) 8_556 .
O3 Cd1 O1 C13 179.3(5) 2_556 .
N3 Cd1 O1 C13 92.9(5) . .
N2 Cd1 O1 C13 -95.2(5) 1_545 .
O2 Cd1 O1 C13 -1.2(5) . .
C6 C1 C2 C3 3(2) . .
C13 C1 C2 C3 -177.7(12) . .
C1 C2 C3 C4 -4(2) . .
C2 C3 C4 C5 2(2) . .
C2 C3 C4 C16 -176.8(13) . .
C3 C4 C5 C6 0(2) . .
C16 C4 C5 C6 178.8(12) . .
C2 C1 C6 C5 -1.1(19) . .
C13 C1 C6 C5 179.7(11) . .
C4 C5 C6 C1 0(2) . .
C12 C7 C8 C9 -0.2(14) . .
N1 C7 C8 C9 178.7(9) . .
C7 C8 C9 C10 -0.5(12) . .
C7 C8 C9 C14 179.7(7) . .
C8 C9 C10 C11 0.3(11) . .
C14 C9 C10 C11 -180.0(6) . .
C9 C10 C11 C12 0.6(11) . .
C9 C10 C11 C15 179.6(7) . .
C8 C7 C12 C11 1.1(13) . .
N1 C7 C12 C11 -177.7(9) . .
C10 C11 C12 C7 -1.3(12) . .
C15 C11 C12 C7 179.7(8) . .
Cd1 O1 C13 O2 2.2(9) . .
Cd1 O1 C13 C1 -178.0(9) . .
Cd1 O2 C13 O1 -2.3(9) . .
Cd1 O2 C13 C1 177.8(8) . .
C6 C1 C13 O1 180.0(10) . .
C2 C1 C13 O1 0.7(18) . .
C6 C1 C13 O2 -0.2(17) . .
C2 C1 C13 O2 -179.4(11) . .
C6 C1 C13 Cd1 22(10) . .
C2 C1 C13 Cd1 -157(8) . .
O4 Cd1 C13 O1 177.8(5) 8_556 .
O3 Cd1 C13 O1 -0.8(6) 2_556 .
N3 Cd1 C13 O1 -87.9(5) . .
N2 Cd1 C13 O1 85.6(5) 1_545 .
O2 Cd1 C13 O1 177.8(9) . .
O4 Cd1 C13 O2 0.0(6) 8_556 .
O3 Cd1 C13 O2 -178.5(5) 2_556 .
N3 Cd1 C13 O2 94.3(6) . .
N2 Cd1 C13 O2 -92.2(6) 1_545 .
O1 Cd1 C13 O2 -177.8(9) . .
O4 Cd1 C13 C1 -24(9) 8_556 .
O3 Cd1 C13 C1 158(9) 2_556 .
N3 Cd1 C13 C1 71(9) . .
N2 Cd1 C13 C1 -116(9) 1_545 .
O2 Cd1 C13 C1 -24(8) . .
O1 Cd1 C13 C1 159(9) . .
Cd1 O3 C14 O4 -31(3) 2_556 .
Cd1 O3 C14 C9 149.0(19) 2_556 .
Cd1 O4 C14 O3 -2.0(10) 8_455 .
Cd1 O4 C14 C9 177.7(5) 8_455 .
C8 C9 C14 O3 -8.0(11) . .
C10 C9 C14 O3 172.3(7) . .
C8 C9 C14 O4 172.3(7) . .
C10 C9 C14 O4 -7.5(10) . .
Cd2 O6 C15 O5' -27(2) . .
Cd2 O6 C15 O5 28.3(17) . .
Cd2 O6 C15 C11 -179.2(7) . .
C10 C11 C15 O6 -3.0(12) . .
C12 C11 C15 O6 176.0(8) . .
C10 C11 C15 O5' -156.1(14) . .
C12 C11 C15 O5' 22.9(16) . .
C10 C11 C15 O5 150.9(10) . .
C12 C11 C15 O5 -30.0(13) . .
C5 C4 C16 O7 3.0(19) . .
C3 C4 C16 O7 -178.0(13) . .
C5 C4 C16 N1 -179.7(12) . .
C3 C4 C16 N1 -1(2) . .
C21 N2 C17 C18 1.4(15) . .
Cd1 N2 C17 C18 -175.6(8) 1_565 .
N2 C17 C18 C19 -0.3(18) . .
C17 C18 C19 C20 -1.8(18) . .
C17 C18 C19 C22 175.2(13) . .
C17 C18 C19 C22' -177.0(12) . .
C18 C19 C20 C21 2.7(18) . .
C22 C19 C20 C21 -174.9(12) . .
C22' C19 C20 C21 173.9(17) . .
C17 N2 C21 C20 -0.5(16) . .
Cd1 N2 C21 C20 176.5(9) 1_565 .
C19 C20 C21 N2 -1.6(19) . .
C18 C19 C22 C23 12(2) . .
C20 C19 C22 C23 -170.9(14) . .
C22' C19 C22 C23 -1.4(15) . .
C19 C22 C23 C26 -179.0(13) . .
C18 C19 C22' C23' -168.8(15) . .
C20 C19 C22' C23' 19(3) . .
C22 C19 C22' C23' 1.1(16) . .
C19 C22' C23' C26 178.9(10) . .
C28 N3 C24 C25 0.4(15) . .
Cd1 N3 C24 C25 -179.6(8) . .
N3 C24 C25 C26 -1.1(17) . .
C24 C25 C26 C27 2.2(17) . .
C24 C25 C26 C23 -178.2(13) . .
C24 C25 C26 C23' 174.8(11) . .
C22 C23 C26 C25 -11(2) . .
C22 C23 C26 C27 168.2(14) . .
C22 C23 C26 C23' 0.3(15) . .
C22' C23' C26 C25 170.5(14) . .
C22' C23' C26 C27 -21(3) . .
C22' C23' C26 C23 -0.7(15) . .
C25 C26 C27 C28 -2.6(17) . .
C23 C26 C27 C28 177.7(12) . .
C23' C26 C27 C28 -169.4(16) . .
C24 N3 C28 C27 -0.9(16) . .
Cd1 N3 C28 C27 179.1(9) . .
C26 C27 C28 N3 2.0(18) . .
O7 C16 N1 C7 -2(2) . .
C4 C16 N1 C7 -179.3(11) . .
C12 C7 N1 C16 -2.3(18) . .
C8 C7 N1 C16 178.9(11) . .
C31 C39 C40 C36 168.2(18) . .
N5 C34 C35 C36 0.0 . .
C34 C35 C36 C37 0.0 . .
C34 C35 C36 C40 -156.9(19) . .
C39 C40 C36 C37 127(2) . .
C39 C40 C36 C35 -73(3) . .
C35 C36 C37 C38 0.0 . .
C40 C36 C37 C38 165.5(12) . .
C36 C37 C38 N5 0.0 . .
C37 C38 N5 C34 0.0 . .
C37 C38 N5 Cd2 150.1(7) . 3_545
C35 C34 N5 C38 0.0 . .
C35 C34 N5 Cd2 -147.5(8) . 3_545
C31' C39' C40' C36' -170(2) . .
N5' C34' C35' C36' 0.0 . .
C34' C35' C36' C37' 0.0 . .
C34' C35' C36' C40' 148(2) . .
C39' C40' C36' C35' 87(3) . .
C39' C40' C36' C37' -120(2) . .
C35' C36' C37' C38' 0.0 . .
C40' C36' C37' C38' -162.3(13) . .
C36' C37' C38' N5' 0.0 . .
C37' C38' N5' C34' 0.0 . .
C37' C38' N5' Cd2 -174.8(8) . 3_545
C35' C34' N5' C38' 0.0 . .
C35' C34' N5' Cd2 174.5(8) . 3_545
O6 Cd2 N4 C29 -135.6(6) . .
O6 Cd2 N4 C29 46.4(6) 2 .
N4 Cd2 N4 C29 140.1(8) 2 .
N5' Cd2 N4 C29 -39.1(18) 4 .
N5' Cd2 N4 C29 -133(100) 3_455 .
N4' Cd2 N4 C29 135(3) . .
N4' Cd2 N4 C29 141.2(6) 2 .
N5 Cd2 N4 C29 -37.5(16) 4 .
N5 Cd2 N4 C29 -50(8) 3_455 .
O6 Cd2 N4 C33 42.8(7) . .
O6 Cd2 N4 C33 -135.2(7) 2 .
N4 Cd2 N4 C33 -41.6(6) 2 .
N5' Cd2 N4 C33 139.2(18) 4 .
N5' Cd2 N4 C33 46(100) 3_455 .
N4' Cd2 N4 C33 -47(2) . .
N4' Cd2 N4 C33 -40.4(8) 2 .
N5 Cd2 N4 C33 140.8(16) 4 .
N5 Cd2 N4 C33 128(8) 3_455 .
C33 N4 C29 C30 0.0 . .
Cd2 N4 C29 C30 178.4(9) . .
N4 C29 C30 C31 0.0 . .
C29 C30 C31 C32 0.0 . .
C29 C30 C31 C39 -171.3(17) . .
C40 C39 C31 C30 -9(3) . .
C40 C39 C31 C32 180(2) . .
C30 C31 C32 C33 0.0 . .
C39 C31 C32 C33 172.2(15) . .
C31 C32 C33 N4 0.0 . .
C29 N4 C33 C32 0.0 . .
Cd2 N4 C33 C32 -178.3(9) . .
O6 Cd2 N4' C29' 162.1(8) . .
O6 Cd2 N4' C29' -16.2(8) 2 .
N4 Cd2 N4' C29' 78.8(9) 2 .
N4 Cd2 N4' C29' -106(2) . .
N5' Cd2 N4' C29' -100.5(18) 4 .
N5' Cd2 N4' C29' 77(10) 3_455 .
N4' Cd2 N4' C29' 80.2(9) 2 .
N5 Cd2 N4' C29' -98.5(16) 4 .
N5 Cd2 N4' C29' -173(100) 3_455 .
O6 Cd2 N4' C33' -42.6(7) . .
O6 Cd2 N4' C33' 139.1(7) 2 .
N4 Cd2 N4' C33' -125.9(7) 2 .
N4 Cd2 N4' C33' 49(2) . .
N5' Cd2 N4' C33' 54.9(17) 4 .
N5' Cd2 N4' C33' -127(10) 3_455 .
N4' Cd2 N4' C33' -124.5(9) 2 .
N5 Cd2 N4' C33' 56.8(16) 4 .
N5 Cd2 N4' C33' -17(100) 3_455 .
C33' N4' C29' C30' 0.0 . .
Cd2 N4' C29' C30' 153.6(10) . .
N4' C29' C30' C31' 0.0 . .
C29' C30' C31' C32' 0.0 . .
C29' C30' C31' C39' -175.9(16) . .
C40' C39' C31' C32' 6(4) . .
C40' C39' C31' C30' -178(3) . .
C30' C31' C32' C33' 0.0 . .
C39' C31' C32' C33' 175.7(16) . .
C31' C32' C33' N4' 0.0 . .
C29' N4' C33' C32' 0.0 . .
Cd2 N4' C33' C32' -156.1(9) . .
O6 C15 O5 O5' -102.9(13) . .
C11 C15 O5 O5' 104.0(12) . .
O6 C15 O5' O5 106.4(14) . .
C11 C15 O5' O5 -100.9(13) . .
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 0.000 0.000 142 55 ' '
2 0.000 0.000 0.500 142 55 ' '
3 0.500 0.000 0.500 144 51 ' '
4 0.500 0.000 1.000 144 52 ' '
5 0.000 0.069 0.750 9 2 ' '
6 0.500 0.105 0.250 10 1 ' '
7 0.000 0.395 0.750 10 1 ' '
8 0.500 0.430 0.250 9 2 ' '
9 0.000 0.500 0.500 144 51 ' '
10 0.500 0.500 0.500 142 55 ' '
11 0.500 0.500 0.000 142 55 ' '
12 1.000 0.500 1.000 144 52 ' '
13 0.500 0.569 0.750 9 2 ' '
14 0.000 0.605 0.250 10 1 ' '
15 0.500 0.895 0.750 10 1 ' '
16 0.000 0.930 0.250 9 2 ' '
