#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:27:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180506 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/75/7217581.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_7217581
loop_
_publ_author_name
'Zhang, Xiao-min'
'Ning, Yang'
'Meng, Li-na'
'Li, Jian-qiang'
'Luo, Ming-biao'
'Luo, Feng'
_publ_section_title
;
 Constructing various metal--organic frameworks by mixed
 pyridine--acylamide and carboxylate ligands: ring-like or helical
 building blocks
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              7440
_journal_paper_doi               10.1039/C4CE00796D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C34 H24 Cd N4 O7'
_chemical_formula_weight         712.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 127.107(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2139(5)
_cell_length_b                   21.7434(8)
_cell_length_c                   16.7754(6)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.43
_cell_volume                     3843.9(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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.8374
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.609
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+2.2845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                6112
_reflns_number_total             6766
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216394
_cod_data_source_file            c4ce00796d2.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
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_cell_volume        3843.9(2)
_cod_original_sg_symbol_H-M      P2(1)/C
_cod_database_code               7217581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C -0.0324(2) 0.23020(11) -0.09702(18) 0.0408(5) Uani 1 1 d .
C2 C 1.2856(4) 0.6109(2) 0.3812(3) 0.1072(15) Uani 1 1 d .
H2 H 1.3201 0.6151 0.4483 0.129 Uiso 1 1 calc R
C3 C 0.1861(5) 0.2162(3) 0.2157(3) 0.178(3) Uani 1 1 d .
H3 H 0.2349 0.2116 0.2847 0.214 Uiso 1 1 calc R
C4 C 0.9815(2) 0.56329(13) 0.1401(2) 0.0512(6) Uani 1 1 d .
C5 C 0.1365(2) 0.28716(12) -0.07760(19) 0.0499(6) Uani 1 1 d .
H5 H 0.1662 0.3088 -0.1076 0.060 Uiso 1 1 calc R
C6 C -0.1630(2) 0.20223(12) -0.16551(18) 0.0428(6) Uani 1 1 d .
C7 C 0.0603(5) 0.1941(3) 0.1542(3) 0.168(3) Uani 1 1 d .
H7 H 0.0254 0.1763 0.1830 0.202 Uiso 1 1 calc R
C8 C 0.0154(2) 0.26079(13) -0.13805(19) 0.0534(7) Uani 1 1 d .
H8 H -0.0329 0.2643 -0.2072 0.064 Uiso 1 1 calc R
C9 C 0.5089(2) 0.48456(12) 0.1365(2) 0.0493(6) Uani 1 1 d .
H9 H 0.4461 0.4690 0.1399 0.059 Uiso 1 1 calc R
C10 C 0.3424(2) 0.31061(13) 0.08110(19) 0.0456(6) Uani 1 1 d .
C11 C 0.6974(2) 0.47159(11) 0.16005(18) 0.0426(5) Uani 1 1 d .
H11 H 0.7670 0.4471 0.1807 0.051 Uiso 1 1 calc R
C12 C 1.1883(3) 0.61944(13) 0.0292(2) 0.0537(7) Uani 1 1 d .
C13 C 0.2115(2) 0.28206(11) 0.02292(18) 0.0414(5) Uani 1 1 d .
C14 C 1.3172(2) 0.67801(12) -0.05139(19) 0.0465(6) Uani 1 1 d .
H14 H 1.2569 0.6486 -0.0936 0.056 Uiso 1 1 calc R
C15 C 1.3210(2) 0.69897(12) 0.0283(2) 0.0450(6) Uani 1 1 d .
C16 C 0.4977(3) 0.54345(13) 0.1038(2) 0.0578(7) Uani 1 1 d .
H16 H 0.4285 0.5674 0.0856 0.069 Uiso 1 1 calc R
C17 C 1.1077(2) 0.58554(14) 0.2116(2) 0.0550(7) Uani 1 1 d .
C18 C 1.0000(3) 0.58135(14) 0.0080(2) 0.0606(7) Uani 1 1 d .
H18 H 0.9629 0.5798 -0.0599 0.073 Uiso 1 1 calc R
C19 C 1.1208(2) 0.60272(12) 0.0731(2) 0.0513(6) Uani 1 1 d .
C20 C 0.5901(2) 0.56699(12) 0.0983(2) 0.0522(7) Uani 1 1 d .
H20 H 0.5834 0.6069 0.0755 0.063 Uiso 1 1 calc R
C21 C 0.6924(2) 0.53080(11) 0.12681(18) 0.0416(5) Uani 1 1 d .
C22 C 0.9072(3) 0.53750(13) 0.1732(2) 0.0552(7) Uani 1 1 d .
C23 C 1.4069(3) 0.74426(14) 0.0881(2) 0.0605(8) Uani 1 1 d .
H23 H 1.4116 0.7597 0.1419 0.073 Uiso 1 1 calc R
C24 C 1.1790(2) 0.60478(13) 0.1768(2) 0.0545(7) Uani 1 1 d .
C25 C 0.1648(2) 0.25112(16) 0.0693(2) 0.0622(8) Uani 1 1 d .
C26 C 0.0388(2) 0.22645(15) 0.0075(2) 0.0580(7) Uani 1 1 d .
C27 C 1.4798(3) 0.74192(13) -0.0108(2) 0.0564(7) Uani 1 1 d .
H27 H 1.5358 0.7563 -0.0227 0.068 Uiso 1 1 calc R
C28 C 0.9304(3) 0.56168(14) 0.0415(2) 0.0586(7) Uani 1 1 d .
H28 H 0.8481 0.5473 -0.0046 0.070 Uiso 1 1 calc R
C29 C 1.4859(3) 0.76632(15) 0.0669(2) 0.0668(8) Uani 1 1 d .
H29 H 1.5431 0.7977 0.1053 0.080 Uiso 1 1 calc R
C30 C 0.2358(3) 0.2442(3) 0.1742(2) 0.1190(19) Uani 1 1 d .
H30 H 0.3184 0.2593 0.2155 0.143 Uiso 1 1 calc R
C31 C 1.3582(4) 0.6253(2) 0.3483(3) 0.1052(14) Uani 1 1 d .
H31 H 1.4427 0.6366 0.3947 0.126 Uiso 1 1 calc R
C32 C 1.1647(3) 0.59059(18) 0.3146(3) 0.0805(10) Uani 1 1 d .
H32 H 1.1181 0.5797 0.3374 0.097 Uiso 1 1 calc R
C33 C -0.0095(3) 0.1984(2) 0.0543(3) 0.0966(14) Uani 1 1 d .
H33 H -0.0915 0.1826 0.0150 0.116 Uiso 1 1 calc R
C34 C 1.3069(3) 0.62313(18) 0.2500(3) 0.0770(10) Uani 1 1 d .
H34 H 1.3565 0.6339 0.2299 0.092 Uiso 1 1 calc R
Cd1 Cd 0.598889(14) 0.345319(8) 0.197826(12) 0.03650(7) Uani 1 1 d .
N1 N 0.60666(17) 0.44833(9) 0.16363(15) 0.0408(5) Uani 1 1 d .
N2 N 0.7826(2) 0.55377(10) 0.11561(17) 0.0488(5) Uani 1 1 d D
H2M H 0.757(3) 0.5837(10) 0.0713(18) 0.074(10) Uiso 1 1 d D
N3 N 1.2430(2) 0.67584(11) 0.05275(19) 0.0545(6) Uani 1 1 d D
H3M H 1.236(3) 0.7028(12) 0.089(2) 0.086(11) Uiso 1 1 d D
N4 N 1.39634(18) 0.69810(9) -0.07061(15) 0.0433(5) Uani 1 1 d .
O1 O 0.35649(16) 0.35926(9) 0.04983(15) 0.0553(5) Uani 1 1 d .
O2 O 0.43385(15) 0.28298(9) 0.15626(14) 0.0587(5) Uani 1 1 d .
O3 O -0.17504(18) 0.15415(9) -0.20949(17) 0.0665(6) Uani 1 1 d .
O4 O -0.25472(15) 0.22923(9) -0.17810(14) 0.0580(5) Uani 1 1 d .
O5 O 0.95490(19) 0.50446(12) 0.24635(18) 0.0840(7) Uani 1 1 d .
O6 O 1.1911(2) 0.58373(10) -0.02502(19) 0.0748(7) Uani 1 1 d .
O7 O 0.5808(4) 0.38502(13) 0.3185(2) 0.0938(8) Uani 1 1 d .
H1W H 0.646(3) 0.4184(14) 0.362(2) 0.056(9) Uiso 1 1 d .
H2W H 0.497(2) 0.4001(11) 0.3048(18) 0.044(7) Uiso 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
C8 C1 C26 119.7(2) . .
C8 C1 C6 118.7(2) . .
C26 C1 C6 121.6(2) . .
C32 C2 C31 119.7(4) . .
C32 C2 H2 120.2 . .
C31 C2 H2 120.2 . .
C30 C3 C7 120.0(4) . .
C30 C3 H3 120.0 . .
C7 C3 H3 120.0 . .
C28 C4 C17 120.1(2) . .
C28 C4 C22 119.1(2) . .
C17 C4 C22 120.6(3) . .
C13 C5 C8 121.9(2) . .
C13 C5 H5 119.1 . .
C8 C5 H5 119.1 . .
O3 C6 O4 122.5(2) . .
O3 C6 C1 118.2(2) . .
O4 C6 C1 119.2(2) . .
O3 C6 Cd1 60.75(13) . 4_465
O4 C6 Cd1 61.79(12) . 4_465
C1 C6 Cd1 175.59(17) . 4_465
C33 C7 C3 120.5(3) . .
C33 C7 H7 119.7 . .
C3 C7 H7 119.7 . .
C1 C8 C5 120.8(2) . .
C1 C8 H8 119.6 . .
C5 C8 H8 119.6 . .
N1 C9 C16 122.6(2) . .
N1 C9 H9 118.7 . .
C16 C9 H9 118.7 . .
O1 C10 O2 122.2(2) . .
O1 C10 C13 118.7(2) . .
O2 C10 C13 119.0(2) . .
N1 C11 C21 122.8(2) . .
N1 C11 H11 118.6 . .
C21 C11 H11 118.6 . .
O6 C12 N3 123.0(2) . .
O6 C12 C19 120.5(2) . .
N3 C12 C19 116.5(2) . .
C5 C13 C25 119.3(2) . .
C5 C13 C10 117.6(2) . .
C25 C13 C10 123.1(2) . .
N4 C14 C15 123.1(2) . .
N4 C14 H14 118.4 . .
C15 C14 H14 118.4 . .
C23 C15 C14 118.2(2) . .
C23 C15 N3 118.0(2) . .
C14 C15 N3 123.8(2) . .
C9 C16 C20 119.3(2) . .
C9 C16 H16 120.3 . .
C20 C16 H16 120.3 . .
C32 C17 C4 123.0(3) . .
C32 C17 C24 118.6(3) . .
C4 C17 C24 118.5(3) . .
C19 C18 C28 121.2(3) . .
C19 C18 H18 119.4 . .
C28 C18 H18 119.4 . .
C18 C19 C24 120.1(2) . .
C18 C19 C12 116.4(3) . .
C24 C19 C12 123.4(2) . .
C21 C20 C16 119.2(2) . .
C21 C20 H20 120.4 . .
C16 C20 H20 120.4 . .
C20 C21 C11 118.0(2) . .
C20 C21 N2 119.0(2) . .
C11 C21 N2 122.9(2) . .
O5 C22 N2 122.6(2) . .
O5 C22 C4 122.5(2) . .
N2 C22 C4 114.9(2) . .
C29 C23 C15 118.8(3) . .
C29 C23 H23 120.6 . .
C15 C23 H23 120.6 . .
C19 C24 C34 123.5(3) . .
C19 C24 C17 119.1(2) . .
C34 C24 C17 117.4(3) . .
C30 C25 C13 123.3(2) . .
C30 C25 C26 118.0(3) . .
C13 C25 C26 118.7(2) . .
C1 C26 C33 122.1(2) . .
C1 C26 C25 119.5(2) . .
C33 C26 C25 118.4(3) . .
N4 C27 C29 122.7(2) . .
N4 C27 H27 118.6 . .
C29 C27 H27 118.6 . .
C4 C28 C18 121.0(3) . .
C4 C28 H28 119.5 . .
C18 C28 H28 119.5 . .
C27 C29 C23 119.6(3) . .
C27 C29 H29 120.2 . .
C23 C29 H29 120.2 . .
C3 C30 C25 121.4(3) . .
C3 C30 H30 119.3 . .
C25 C30 H30 119.3 . .
C34 C31 C2 120.9(3) . .
C34 C31 H31 119.5 . .
C2 C31 H31 119.5 . .
C2 C32 C17 121.7(3) . .
C2 C32 H32 119.1 . .
C17 C32 H32 119.1 . .
C7 C33 C26 121.5(3) . .
C7 C33 H33 119.2 . .
C26 C33 H33 119.2 . .
C31 C34 C24 121.5(3) . .
C31 C34 H34 119.3 . .
C24 C34 H34 119.3 . .
O2 Cd1 N1 132.02(7) . .
O2 Cd1 O7 84.63(10) . .
N1 Cd1 O7 84.32(8) . .
O2 Cd1 N4 91.59(7) . 3_765
N1 Cd1 N4 97.60(7) . 3_765
O7 Cd1 N4 176.12(10) . 3_765
O2 Cd1 O3 141.82(6) . 4_666
N1 Cd1 O3 86.11(6) . 4_666
O7 Cd1 O3 100.07(11) . 4_666
N4 Cd1 O3 83.46(8) 3_765 4_666
O2 Cd1 O4 89.17(6) . 4_666
N1 Cd1 O4 136.51(7) . 4_666
O7 Cd1 O4 87.07(9) . 4_666
N4 Cd1 O4 93.79(7) 3_765 4_666
O3 Cd1 O4 53.67(6) 4_666 4_666
O2 Cd1 O1 52.21(6) . .
N1 Cd1 O1 82.31(6) . .
O7 Cd1 O1 94.14(10) . .
N4 Cd1 O1 82.80(7) 3_765 .
O3 Cd1 O1 160.68(7) 4_666 .
O4 Cd1 O1 140.90(6) 4_666 .
O2 Cd1 C6 115.65(7) . 4_666
N1 Cd1 C6 111.68(7) . 4_666
O7 Cd1 C6 94.61(10) . 4_666
N4 Cd1 C6 87.83(7) 3_765 4_666
O3 Cd1 C6 26.70(7) 4_666 4_666
O4 Cd1 C6 26.99(7) 4_666 4_666
O1 Cd1 C6 164.16(7) . 4_666
C11 N1 C9 118.1(2) . .
C11 N1 Cd1 123.31(16) . .
C9 N1 Cd1 118.27(15) . .
C22 N2 C21 125.0(2) . .
C22 N2 H2M 118(2) . .
C21 N2 H2M 117(2) . .
C12 N3 C15 126.3(2) . .
C12 N3 H3M 123(2) . .
C15 N3 H3M 111(2) . .
C14 N4 C27 117.4(2) . .
C14 N4 Cd1 122.39(16) . 3_765
C27 N4 Cd1 120.08(16) . 3_765
C10 O1 Cd1 84.87(14) . .
C10 O2 Cd1 100.68(15) . .
C6 O3 Cd1 92.55(15) . 4_465
C6 O4 Cd1 91.22(14) . 4_465
Cd1 O7 H1W 113.1(17) . .
Cd1 O7 H2W 125.2(14) . .
H1W O7 H2W 105(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C8 1.356(3) .
C1 C26 1.405(4) .
C1 C6 1.508(3) .
C2 C32 1.357(5) .
C2 C31 1.400(5) .
C2 H2 0.9300 .
C3 C30 1.356(5) .
C3 C7 1.411(5) .
C3 H3 0.9300 .
C4 C28 1.359(4) .
C4 C17 1.429(4) .
C4 C22 1.500(4) .
C5 C13 1.350(3) .
C5 C8 1.400(3) .
C5 H5 0.9300 .
C6 O3 1.233(3) .
C6 O4 1.245(3) .
C6 Cd1 2.742(2) 4_465
C7 C33 1.342(5) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 N1 1.336(3) .
C9 C16 1.365(4) .
C9 H9 0.9300 .
C10 O1 1.244(3) .
C10 O2 1.254(3) .
C10 C13 1.514(3) .
C11 N1 1.336(3) .
C11 C21 1.388(3) .
C11 H11 0.9300 .
C12 O6 1.213(3) .
C12 N3 1.356(3) .
C12 C19 1.505(4) .
C13 C25 1.422(3) .
C14 N4 1.339(3) .
C14 C15 1.384(4) .
C14 H14 0.9300 .
C15 C23 1.376(4) .
C15 N3 1.411(3) .
C16 C20 1.377(4) .
C16 H16 0.9300 .
C17 C32 1.413(4) .
C17 C24 1.437(4) .
C18 C19 1.361(4) .
C18 C28 1.401(4) .
C18 H18 0.9300 .
C19 C24 1.416(4) .
C20 C21 1.377(3) .
C20 H20 0.9300 .
C21 N2 1.407(3) .
C22 O5 1.218(3) .
C22 N2 1.359(3) .
C23 C29 1.376(4) .
C23 H23 0.9300 .
C24 C34 1.421(4) .
C25 C30 1.416(4) .
C25 C26 1.432(3) .
C26 C33 1.415(4) .
C27 N4 1.340(3) .
C27 C29 1.363(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C34 1.354(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 H34 0.9300 .
Cd1 O2 2.2901(17) .
Cd1 N1 2.3296(19) .
Cd1 O7 2.341(2) .
Cd1 N4 2.369(2) 3_765
Cd1 O3 2.3952(19) 4_666
Cd1 O4 2.4174(17) 4_666
Cd1 O1 2.6306(18) .
Cd1 C6 2.742(2) 4_666
N2 H2M 0.887(10) .
N3 H3M 0.885(10) .
N4 Cd1 2.369(2) 3_765
O3 Cd1 2.3952(19) 4_465
O4 Cd1 2.4174(17) 4_465
O7 H1W 1.02(3) .
O7 H2W 1.04(3) .
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
C8 C1 C6 O3 76.3(3) . .
C26 C1 C6 O3 -105.2(3) . .
C8 C1 C6 O4 -101.5(3) . .
C26 C1 C6 O4 77.1(3) . .
C8 C1 C6 Cd1 1(3) . 4_465
C26 C1 C6 Cd1 179(100) . 4_465
C30 C3 C7 C33 2.5(12) . .
C26 C1 C8 C5 1.9(4) . .
C6 C1 C8 C5 -179.5(3) . .
C13 C5 C8 C1 1.6(5) . .
C8 C5 C13 C25 -2.5(4) . .
C8 C5 C13 C10 178.2(3) . .
O1 C10 C13 C5 35.1(4) . .
O2 C10 C13 C5 -141.5(3) . .
O1 C10 C13 C25 -144.2(3) . .
O2 C10 C13 C25 39.1(4) . .
N4 C14 C15 C23 2.5(4) . .
N4 C14 C15 N3 -176.4(2) . .
N1 C9 C16 C20 0.1(5) . .
C28 C4 C17 C32 177.5(3) . .
C22 C4 C17 C32 -6.7(5) . .
C28 C4 C17 C24 -1.2(4) . .
C22 C4 C17 C24 174.6(3) . .
C28 C18 C19 C24 0.7(4) . .
C28 C18 C19 C12 176.9(3) . .
O6 C12 C19 C18 -50.2(4) . .
N3 C12 C19 C18 129.1(3) . .
O6 C12 C19 C24 126.0(3) . .
N3 C12 C19 C24 -54.8(4) . .
C9 C16 C20 C21 -0.7(5) . .
C16 C20 C21 C11 0.1(4) . .
C16 C20 C21 N2 176.4(3) . .
N1 C11 C21 C20 1.2(4) . .
N1 C11 C21 N2 -174.9(2) . .
C28 C4 C22 O5 135.3(3) . .
C17 C4 C22 O5 -40.5(4) . .
C28 C4 C22 N2 -44.7(4) . .
C17 C4 C22 N2 139.5(3) . .
C14 C15 C23 C29 -0.6(4) . .
N3 C15 C23 C29 178.4(3) . .
C18 C19 C24 C34 176.3(3) . .
C12 C19 C24 C34 0.3(5) . .
C18 C19 C24 C17 -1.6(4) . .
C12 C19 C24 C17 -177.5(3) . .
C32 C17 C24 C19 -177.0(3) . .
C4 C17 C24 C19 1.8(4) . .
C32 C17 C24 C34 5.0(5) . .
C4 C17 C24 C34 -176.2(3) . .
C5 C13 C25 C30 -179.1(4) . .
C10 C13 C25 C30 0.2(6) . .
C5 C13 C25 C26 -0.2(5) . .
C10 C13 C25 C26 179.1(3) . .
C8 C1 C26 C33 176.1(3) . .
C6 C1 C26 C33 -2.4(5) . .
C8 C1 C26 C25 -4.5(5) . .
C6 C1 C26 C25 177.0(3) . .
C30 C25 C26 C1 -177.4(4) . .
C13 C25 C26 C1 3.7(5) . .
C30 C25 C26 C33 2.0(6) . .
C13 C25 C26 C33 -176.9(3) . .
C17 C4 C28 C18 0.3(4) . .
C22 C4 C28 C18 -175.6(3) . .
C19 C18 C28 C4 0.0(5) . .
N4 C27 C29 C23 2.3(5) . .
C15 C23 C29 C27 -1.7(5) . .
C7 C3 C30 C25 -1.1(11) . .
C13 C25 C30 C3 177.7(6) . .
C26 C25 C30 C3 -1.2(8) . .
C32 C2 C31 C34 4.2(8) . .
C31 C2 C32 C17 -2.2(7) . .
C4 C17 C32 C2 178.8(4) . .
C24 C17 C32 C2 -2.5(6) . .
C3 C7 C33 C26 -1.6(11) . .
C1 C26 C33 C7 178.7(5) . .
C25 C26 C33 C7 -0.7(7) . .
C2 C31 C34 C24 -1.5(7) . .
C19 C24 C34 C31 179.0(4) . .
C17 C24 C34 C31 -3.2(6) . .
C21 C11 N1 C9 -1.9(4) . .
C21 C11 N1 Cd1 171.22(18) . .
C16 C9 N1 C11 1.2(4) . .
C16 C9 N1 Cd1 -172.2(2) . .
O2 Cd1 N1 C11 -154.12(17) . .
O7 Cd1 N1 C11 128.4(2) . .
N4 Cd1 N1 C11 -55.03(19) 3_765 .
O3 Cd1 N1 C11 27.83(19) 4_666 .
O4 Cd1 N1 C11 48.7(2) 4_666 .
O1 Cd1 N1 C11 -136.7(2) . .
C6 Cd1 N1 C11 35.7(2) 4_666 .
O2 Cd1 N1 C9 19.0(2) . .
O7 Cd1 N1 C9 -58.6(2) . .
N4 Cd1 N1 C9 118.05(19) 3_765 .
O3 Cd1 N1 C9 -159.1(2) 4_666 .
O4 Cd1 N1 C9 -138.22(18) 4_666 .
O1 Cd1 N1 C9 36.42(19) . .
C6 Cd1 N1 C9 -151.26(18) 4_666 .
O5 C22 N2 C21 -6.1(5) . .
C4 C22 N2 C21 174.0(2) . .
C20 C21 N2 C22 151.8(3) . .
C11 C21 N2 C22 -32.1(4) . .
O6 C12 N3 C15 -7.2(5) . .
C19 C12 N3 C15 173.6(3) . .
C23 C15 N3 C12 -154.6(3) . .
C14 C15 N3 C12 24.3(5) . .
C15 C14 N4 C27 -2.1(4) . .
C15 C14 N4 Cd1 173.97(19) . 3_765
C29 C27 N4 C14 -0.4(4) . .
C29 C27 N4 Cd1 -176.5(2) . 3_765
O2 C10 O1 Cd1 1.0(3) . .
C13 C10 O1 Cd1 -175.5(2) . .
O2 Cd1 O1 C10 -0.59(15) . .
N1 Cd1 O1 C10 -164.20(16) . .
O7 Cd1 O1 C10 -80.52(17) . .
N4 Cd1 O1 C10 97.08(16) 3_765 .
O3 Cd1 O1 C10 142.1(2) 4_666 .
O4 Cd1 O1 C10 9.9(2) 4_666 .
C6 Cd1 O1 C10 42.9(3) 4_666 .
O1 C10 O2 Cd1 -1.2(3) . .
C13 C10 O2 Cd1 175.35(19) . .
N1 Cd1 O2 C10 22.7(2) . .
O7 Cd1 O2 C10 100.07(18) . .
N4 Cd1 O2 C10 -79.03(17) 3_765 .
O3 Cd1 O2 C10 -160.46(16) 4_666 .
O4 Cd1 O2 C10 -172.79(17) 4_666 .
O1 Cd1 O2 C10 0.59(15) . .
C6 Cd1 O2 C10 -167.39(16) 4_666 .
O4 C6 O3 Cd1 2.5(3) . 4_465
C1 C6 O3 Cd1 -175.11(19) . 4_465
O3 C6 O4 Cd1 -2.5(3) . 4_465
C1 C6 O4 Cd1 175.1(2) . 4_465
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 -0.019 0.000 0.000 629 134 ' '
2 0.315 0.500 0.500 629 135 ' '
