#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506769.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_4506769
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jinsong'
'Zhang, Mingdao'
'Li, Yizhi'
'Zheng, Hegen'
_publ_section_title
;
 Construction of Metal--Organic Frameworks Based on Two Neutral
 Tetradentate Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4911
_journal_paper_doi               10.1021/cg300803n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C42 H31 Cd2 N9 O10'
_chemical_formula_sum            'C42 H31 Cd2 N9 O10'
_chemical_formula_weight         1046.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 90.697(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9944(15)
_cell_length_b                   17.032(3)
_cell_length_c                   14.414(2)
_cell_measurement_reflns_used    11637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.507
_cell_measurement_theta_min      2.386
_cell_volume                     2453.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18074
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         1.331
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0498
_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)+(0.1304P)²+4.0080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                3762
_reflns_number_total             4338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300803n_si_002.cif
_cod_data_source_block           5
_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_cell_volume        2453.5(6)
_cod_original_sg_symbol_Hall     ' -P 2yac'
_cod_original_sg_symbol_H-M      'P2/n  '
_cod_database_code               4506769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5792(5) 0.1661(3) 0.3141(3) 0.0424(11) Uani 1 1 d . . .
H1 H 0.5967 0.1933 0.2596 0.051 Uiso 1 1 calc R . .
C2 C 0.5762(6) 0.0771(3) 0.4193(4) 0.0591(15) Uani 1 1 d . . .
H2 H 0.5916 0.0302 0.4507 0.071 Uiso 1 1 calc R . .
C3 C 0.5051(7) 0.1384(3) 0.4520(4) 0.0610(15) Uani 1 1 d . . .
H3 H 0.4633 0.1418 0.5091 0.073 Uiso 1 1 calc R . .
C4 C 0.4460(5) 0.2703(3) 0.3891(3) 0.0412(10) Uani 1 1 d . . .
C5 C 0.4547(5) 0.3109(3) 0.4721(3) 0.0439(11) Uani 1 1 d . . .
H5 H 0.5017 0.2902 0.5226 0.053 Uiso 1 1 calc R . .
C6 C 0.3914(5) 0.3834(3) 0.4782(3) 0.0410(10) Uani 1 1 d . . .
C7 C 0.3213(5) 0.4144(3) 0.4037(3) 0.0429(10) Uani 1 1 d . . .
H7 H 0.2787 0.4627 0.4086 0.051 Uiso 1 1 calc R . .
C8 C 0.3152(5) 0.3722(3) 0.3210(3) 0.0415(10) Uani 1 1 d . . .
C9 C 0.3771(6) 0.3000(2) 0.3118(3) 0.0424(12) Uani 1 1 d . . .
H9 H 0.3731 0.2723 0.2562 0.051 Uiso 1 1 calc R . .
C10 C 0.4479(5) 0.4632(3) 0.7031(4) 0.0500(12) Uani 1 1 d . . .
H10 H 0.4893 0.4652 0.7612 0.060 Uiso 1 1 calc R . .
C11 C 0.4645(5) 0.4080(3) 0.6410(4) 0.0500(12) Uani 1 1 d . . .
H11 H 0.5156 0.3630 0.6500 0.060 Uiso 1 1 calc R . .
C12 C 0.3359(6) 0.4923(3) 0.5848(4) 0.0502(12) Uani 1 1 d . . .
H12 H 0.2799 0.5194 0.5439 0.060 Uiso 1 1 calc R . .
C13 C 0.9058(6) -0.1486(3) 0.4407(4) 0.0569(14) Uani 1 1 d . . .
C14 C 1.0231(9) -0.1303(4) 0.4863(5) 0.084(2) Uani 1 1 d . . .
H14 H 1.0588 -0.0801 0.4807 0.101 Uiso 1 1 calc R . .
C15 C 1.0891(9) -0.1859(4) 0.5405(5) 0.081(2) Uani 1 1 d . . .
H15 H 1.1688 -0.1725 0.5704 0.097 Uiso 1 1 calc R . .
C16 C 1.0381(6) -0.2603(3) 0.5506(4) 0.0531(13) Uani 1 1 d . . .
C17 C 0.9203(7) -0.2789(4) 0.5043(6) 0.076(2) Uani 1 1 d . . .
H17 H 0.8854 -0.3294 0.5092 0.091 Uiso 1 1 calc R . .
C18 C 0.8537(7) -0.2238(4) 0.4507(6) 0.076(2) Uani 1 1 d . . .
H18 H 0.7736 -0.2370 0.4212 0.091 Uiso 1 1 calc R . .
C19 C 0.8383(7) -0.0892(3) 0.3813(4) 0.0580(15) Uani 1 1 d . . .
C20 C 1.1076(6) -0.3181(4) 0.6121(4) 0.0533(13) Uani 1 1 d . . .
C21A C 0.197(2) 1.0713(10) 0.3274(17) 0.098(6) Uani 0.25 1 d P A 1
C22A C 0.311(3) 0.9459(16) 0.297(3) 0.21(2) Uani 0.25 1 d P . 1
H22A H 0.3518 0.9148 0.2499 0.319 Uiso 0.25 1 d PR . 1
H22B H 0.3764 0.9585 0.3443 0.319 Uiso 0.25 1 d PR . 1
H22C H 0.2392 0.9167 0.3247 0.319 Uiso 0.25 1 d PR . 1
C21B C 0.197(2) 1.0713(10) 0.3274(17) 0.098(6) Uani 0.25 1 d P A 2
H21A H 0.1566 1.1165 0.3082 0.148 Uiso 0.25 1 d PR A 2
H21B H 0.1266 1.0346 0.3531 0.148 Uiso 0.25 1 d PR A 2
H21C H 0.2638 1.0764 0.3728 0.148 Uiso 0.25 1 d PR A 2
H21D H 0.1633 1.0431 0.3828 0.118 Uiso 0.25 1 d PR A 2
C22B C 0.311(3) 0.9459(16) 0.297(3) 0.21(2) Uani 0.25 1 d P . 2
H22D H 0.3518 0.9148 0.2499 0.319 Uiso 0.25 1 d PR . 2
H22E H 0.3764 0.9585 0.3443 0.319 Uiso 0.25 1 d PR . 2
H22F H 0.2392 0.9167 0.3247 0.319 Uiso 0.25 1 d PR . 2
Cd1 Cd 0.7500 0.01280(2) 0.2500 0.0398(2) Uani 1 2 d SU . .
Cd2 Cd 0.2500 0.60555(3) 0.7500 0.0412(2) Uani 1 2 d S . .
N1 N 0.6223(5) 0.0947(2) 0.3322(3) 0.0443(10) Uani 1 1 d . . .
N2 N 0.5069(5) 0.1945(2) 0.3840(3) 0.0434(10) Uani 1 1 d . . .
N3 N 0.3625(5) 0.5155(2) 0.6694(3) 0.0483(11) Uani 1 1 d . . .
N4 N 0.3980(5) 0.4255(3) 0.5633(3) 0.0496(10) Uani 1 1 d . . .
N5 N 0.2500 1.0285(8) 0.2500 0.152(6) Uani 1 2 d S . .
O1 O 0.2500 0.4102(3) 0.2500 0.0514(13) Uani 1 2 d S . .
O2 O 0.7167(5) -0.0971(3) 0.3611(4) 0.0753(13) Uani 1 1 d U . .
O3 O 0.9045(5) -0.0320(3) 0.3531(3) 0.0768(13) Uani 1 1 d . . .
O4 O 1.0622(5) -0.3838(3) 0.6249(5) 0.101(2) Uani 1 1 d . . .
O5 O 1.2097(8) -0.2957(2) 0.6531(5) 0.105(3) Uani 1 1 d . . .
O6 O 0.203(3) 1.135(2) 0.302(2) 0.273(16) Uani 0.50 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
N1 C1 N2 111.3(4) . .
N1 C1 H1 124.3 . .
N2 C1 H1 124.3 . .
C3 C2 N1 109.5(5) . .
C3 C2 H2 125.3 . .
N1 C2 H2 125.3 . .
C2 C3 N2 106.2(5) . .
C2 C3 H3 126.9 . .
N2 C3 H3 126.9 . .
C5 C4 C9 122.2(4) . .
C5 C4 N2 118.3(4) . .
C9 C4 N2 119.5(4) . .
C4 C5 C6 118.3(5) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C7 C6 C5 121.1(4) . .
C7 C6 N4 119.8(4) . .
C5 C6 N4 119.0(4) . .
C6 C7 C8 119.0(4) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
O1 C8 C9 123.9(4) . .
O1 C8 C7 114.2(4) . .
C9 C8 C7 121.8(5) . .
C8 C9 C4 117.5(4) . .
C8 C9 H9 121.3 . .
C4 C9 H9 121.3 . .
C11 C10 N3 108.6(5) . .
C11 C10 H10 125.7 . .
N3 C10 H10 125.7 . .
C10 C11 N4 110.4(5) . .
C10 C11 H11 124.8 . .
N4 C11 H11 124.8 . .
N3 C12 N4 112.6(5) . .
N3 C12 H12 123.7 . .
N4 C12 H12 123.7 . .
C14 C13 C18 118.6(5) . .
C14 C13 C19 120.0(6) . .
C18 C13 C19 121.4(6) . .
C13 C14 C15 120.8(6) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C16 C15 C14 120.9(7) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 118.4(5) . .
C15 C16 C20 120.1(6) . .
C17 C16 C20 121.5(5) . .
C18 C17 C16 121.0(6) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C13 120.4(7) . .
C17 C18 H18 119.8 . .
C13 C18 H18 119.8 . .
O3 C19 O2 121.7(5) . .
O3 C19 C13 118.8(6) . .
O2 C19 C13 119.5(6) . .
O3 C19 Cd1 56.1(3) . .
O2 C19 Cd1 66.4(3) . .
C13 C19 Cd1 169.5(4) . .
O4 C20 O5 121.1(6) . .
O4 C20 C16 121.5(6) . .
O5 C20 C16 117.2(6) . .
O4 C20 Cd2 69.4(4) . 1_645
O5 C20 Cd2 51.9(3) . 1_645
C16 C20 Cd2 166.7(4) . 1_645
O6 C21A N5 102(2) . .
O6 C21A H21A 29.4 . .
N5 C21A H21A 111.0 . .
O6 C21A H21B 137.5 . .
N5 C21A H21B 103.6 . .
H21A C21A H21B 108.8 . .
O6 C21A H21C 95.4 . .
N5 C21A H21C 109.0 . .
H21A C21A H21C 116.4 . .
H21B C21A H21C 107.2 . .
O6 C21A H21D 137.1 . .
N5 C21A H21D 120.6 . .
H21A C21A H21D 119.9 . .
H21B C21A H21D 33.5 . .
H21C C21A H21D 74.3 . .
N5 C22A C22A 57.1(13) . 2
N5 C22A H22A 109.1 . .
C22A C22A H22A 75.6 2 .
N5 C22A H22B 109.9 . .
C22A C22A H22B 166.9 2 .
H22A C22A H22B 109.5 . .
N5 C22A H22C 109.4 . .
C22A C22A H22C 79.1 2 .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
N5 C22A H22D 109.1 . .
C22A C22A H22D 75.6 2 .
H22A C22A H22D 0.0 . .
H22B C22A H22D 109.5 . .
H22C C22A H22D 109.5 . .
N5 C22A H22E 109.9 . .
C22A C22A H22E 166.9 2 .
H22A C22A H22E 109.5 . .
H22B C22A H22E 0.0 . .
H22C C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
N5 C22A H22F 109.4 . .
C22A C22A H22F 79.1 2 .
H22A C22A H22F 109.5 . .
H22B C22A H22F 109.5 . .
H22C C22A H22F 0.0 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
N1 Cd1 N1 103.0(2) . 2_655
N1 Cd1 O3 99.72(18) . 2_655
N1 Cd1 O3 104.57(18) 2_655 2_655
N1 Cd1 O3 104.57(18) . .
N1 Cd1 O3 99.72(18) 2_655 .
O3 Cd1 O3 140.5(2) 2_655 .
N1 Cd1 O2 152.93(17) . 2_655
N1 Cd1 O2 92.66(16) 2_655 2_655
O3 Cd1 O2 54.47(17) 2_655 2_655
O3 Cd1 O2 94.20(19) . 2_655
N1 Cd1 O2 92.66(16) . .
N1 Cd1 O2 152.93(17) 2_655 .
O3 Cd1 O2 94.20(19) 2_655 .
O3 Cd1 O2 54.47(17) . .
O2 Cd1 O2 82.4(3) 2_655 .
N1 Cd1 C19 125.87(19) . 2_655
N1 Cd1 C19 102.28(17) 2_655 2_655
O3 Cd1 C19 27.21(19) 2_655 2_655
O3 Cd1 C19 117.15(19) . 2_655
O2 Cd1 C19 27.50(18) 2_655 2_655
O2 Cd1 C19 85.54(18) . 2_655
N1 Cd1 C19 102.28(17) . .
N1 Cd1 C19 125.87(19) 2_655 .
O3 Cd1 C19 117.15(19) 2_655 .
O3 Cd1 C19 27.21(19) . .
O2 Cd1 C19 85.54(18) 2_655 .
O2 Cd1 C19 27.50(18) . .
C19 Cd1 C19 100.2(3) 2_655 .
O5 Cd2 O5 81.5(3) 2_666 1_465
O5 Cd2 N3 106.4(3) 2_666 2_556
O5 Cd2 N3 139.3(2) 1_465 2_556
O5 Cd2 N3 139.3(2) 2_666 .
O5 Cd2 N3 106.4(3) 1_465 .
N3 Cd2 N3 93.3(3) 2_556 .
O5 Cd2 O4 120.6(2) 2_666 1_465
O5 Cd2 O4 52.05(18) 1_465 1_465
N3 Cd2 O4 92.58(17) 2_556 1_465
N3 Cd2 O4 92.9(2) . 1_465
O5 Cd2 O4 52.05(18) 2_666 2_666
O5 Cd2 O4 120.6(2) 1_465 2_666
N3 Cd2 O4 92.9(2) 2_556 2_666
N3 Cd2 O4 92.58(17) . 2_666
O4 Cd2 O4 171.9(2) 1_465 2_666
O5 Cd2 C20 25.9(2) 2_666 2_666
O5 Cd2 C20 100.61(19) 1_465 2_666
N3 Cd2 C20 101.99(17) 2_556 2_666
N3 Cd2 C20 116.09(19) . 2_666
O4 Cd2 C20 146.2(2) 1_465 2_666
O4 Cd2 C20 26.18(17) 2_666 2_666
O5 Cd2 C20 100.61(19) 2_666 1_465
O5 Cd2 C20 25.9(2) 1_465 1_465
N3 Cd2 C20 116.09(19) 2_556 1_465
N3 Cd2 C20 101.99(17) . 1_465
O4 Cd2 C20 26.18(17) 1_465 1_465
O4 Cd2 C20 146.2(2) 2_666 1_465
C20 Cd2 C20 123.7(3) 2_666 1_465
C1 N1 C2 105.7(4) . .
C1 N1 Cd1 131.1(4) . .
C2 N1 Cd1 123.1(3) . .
C1 N2 C3 107.3(4) . .
C1 N2 C4 126.9(4) . .
C3 N2 C4 125.8(4) . .
C12 N3 C10 105.2(4) . .
C12 N3 Cd2 126.5(4) . .
C10 N3 Cd2 126.8(4) . .
C11 N4 C12 103.0(4) . .
C11 N4 C6 129.2(4) . .
C12 N4 C6 127.8(4) . .
C21A N5 C21B 119.2(16) . 2
C21A N5 C21A 119.2(16) . 2
C21B N5 C21A 0.0(19) 2 2
C21A N5 C22B 127.3(15) . 2
C21B N5 C22B 104.1(16) 2 2
C21A N5 C22B 104.1(16) 2 2
C21A N5 C22A 127.3(15) . 2
C21B N5 C22A 104.1(16) 2 2
C21A N5 C22A 104.1(16) 2 2
C22B N5 C22A 0.0(19) 2 2
C21A N5 C22A 104.1(16) . .
C21B N5 C22A 127.3(15) 2 .
C21A N5 C22A 127.3(15) 2 .
C22B N5 C22A 66(3) 2 .
C22A N5 C22A 66(3) 2 .
C8 O1 C8 123.5(5) 2 .
C19 O2 Cd1 86.1(4) . .
C19 O3 Cd1 96.7(4) . .
C20 O4 Cd2 84.4(4) . 1_645
C20 O5 Cd2 102.1(4) . 1_645
C21A O6 O6 107(2) . 2
C21A O6 H21A 51.5 . .
O6 O6 H21A 124.8 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.315(6) .
C1 N2 1.339(6) .
C1 H1 0.9300 .
C2 C3 1.352(8) .
C2 N1 1.375(7) .
C2 H2 0.9300 .
C3 N2 1.369(7) .
C3 H3 0.9300 .
C4 C5 1.384(7) .
C4 C9 1.398(7) .
C4 N2 1.429(6) .
C5 C6 1.391(7) .
C5 H5 0.9300 .
C6 C7 1.380(7) .
C6 N4 1.421(6) .
C7 C8 1.392(6) .
C7 H7 0.9300 .
C8 O1 1.370(5) .
C8 C9 1.383(7) .
C9 H9 0.9300 .
C10 C11 1.310(8) .
C10 N3 1.322(7) .
C10 H10 0.9300 .
C11 N4 1.329(7) .
C11 H11 0.9300 .
C12 N3 1.307(7) .
C12 N4 1.335(7) .
C12 H12 0.9300 .
C13 C14 1.373(10) .
C13 C18 1.390(9) .
C13 C19 1.483(8) .
C14 C15 1.389(9) .
C14 H14 0.9300 .
C15 C16 1.375(9) .
C15 H15 0.9300 .
C16 C17 1.383(10) .
C16 C20 1.491(7) .
C17 C18 1.382(9) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O3 1.247(8) .
C19 O2 1.253(8) .
C19 Cd1 2.708(5) .
C20 O4 1.222(8) .
C20 O5 1.233(9) .
C20 Cd2 2.756(6) 1_645
C21A O6 1.15(4) .
C21A N5 1.44(2) .
C21A H21A 0.9120 .
C21A H21B 1.0141 .
C21A H21C 0.9326 .
C21A H21D 0.9945 .
C22A N5 1.68(3) .
C22A C22A 1.82(7) 2
C22A H22A 0.9601 .
C22A H22B 0.9600 .
C22A H22C 0.9599 .
C22A H22D 0.9601 .
C22A H22E 0.9600 .
C22A H22F 0.9599 .
Cd1 N1 2.239(4) .
Cd1 N1 2.239(4) 2_655
Cd1 O3 2.262(4) 2_655
Cd1 O3 2.262(4) .
Cd1 O2 2.488(4) 2_655
Cd1 O2 2.488(4) .
Cd1 C19 2.708(5) 2_655
Cd2 O5 2.220(5) 2_666
Cd2 O5 2.220(5) 1_465
Cd2 N3 2.235(4) 2_556
Cd2 N3 2.235(4) .
Cd2 O4 2.593(6) 1_465
Cd2 O4 2.593(6) 2_666
Cd2 C20 2.756(6) 2_666
Cd2 C20 2.756(6) 1_465
N5 C21B 1.44(2) 2
N5 C21A 1.44(2) 2
N5 C22B 1.68(3) 2
N5 C22A 1.68(3) 2
O1 C8 1.370(5) 2
O4 Cd2 2.593(6) 1_645
O5 Cd2 2.220(5) 1_645
O6 O6 1.78(6) 2
O6 H21A 0.5712 .
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 0.150 0.500 0.307 464 122 ' '
