#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:07:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180491 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216007.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_7216007
loop_
_publ_author_name
'Zhang, Chuanlei'
'Hao, Han'
'Shi, Zhenzhen'
'Zheng, Hegen'
_publ_section_title
;
 Four new metal--organic frameworks based on a rigid linear ligand:
 synthesis, optical properties and structural investigation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00224e
_journal_year                    2014
_chemical_formula_sum            'C34 H26 Cd N4 O6'
_chemical_formula_weight         698.99
_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                84.0930(10)
_cell_angle_beta                 89.4220(10)
_cell_angle_gamma                83.414(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4740(8)
_cell_length_b                   11.2487(10)
_cell_length_c                   16.5633(15)
_cell_measurement_reflns_used    4209
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.31
_cell_volume                     1744.2(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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.7796
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_platon_squeeze_details          ' '
_refine_diff_density_max         1.944
_refine_diff_density_min         -2.748
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0823
_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)+(0.1445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                5209
_reflns_number_total             6062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00224e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216007
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
C31 C -0.2105(7) 1.0170(6) 0.4524(5) 0.0402(16) Uani 1 1 d .
Cd1 Cd 0.36707(4) 0.42304(3) 0.43691(2) 0.0280(2) Uani 1 1 d .
O6 O 0.1922(8) -0.1402(6) 0.1028(4) 0.081(2) Uani 1 1 d .
O2 O 0.3882(6) 0.3355(5) 0.3086(3) 0.0588(15) Uani 1 1 d .
O1 O 0.1911(6) 0.3238(5) 0.3783(3) 0.0542(13) Uani 1 1 d .
O4 O 0.4218(5) 0.4928(5) 0.5852(3) 0.0571(15) Uani 1 1 d .
O3 O 0.2250(6) 0.4368(5) 0.5499(3) 0.0520(13) Uani 1 1 d .
O5 O 0.2883(6) 0.4306(6) 0.9858(3) 0.0713(18) Uani 1 1 d .
N2 N 0.6802(6) 0.1011(5) 0.4819(4) 0.0446(14) Uani 1 1 d .
N1 N 0.5114(6) 0.2535(5) 0.4840(4) 0.0446(14) Uani 1 1 d .
N4 N 0.1075(6) 0.7676(5) 0.3747(4) 0.0398(13) Uani 1 1 d .
N3 N 0.2614(6) 0.6050(5) 0.3817(4) 0.0424(14) Uani 1 1 d .
C1 C 0.2662(8) 0.2995(6) 0.3184(4) 0.0426(16) Uani 1 1 d .
C7 C 0.3044(10) 0.1557(8) 0.2136(5) 0.063(2) Uani 1 1 d .
H7 H 0.4015 0.1492 0.2234 0.075 Uiso 1 1 calc R
C2 C 0.2128(8) 0.2293(6) 0.2573(4) 0.0448(16) Uani 1 1 d .
C4 C 0.0179(9) 0.1736(7) 0.1812(5) 0.0524(19) Uani 1 1 d .
H4 H -0.0786 0.1807 0.1691 0.063 Uiso 1 1 calc R
C6 C 0.2536(10) 0.0912(8) 0.1552(5) 0.064(2) Uani 1 1 d .
H6 H 0.3164 0.0408 0.1271 0.077 Uiso 1 1 calc R
C3 C 0.0688(9) 0.2364(7) 0.2429(4) 0.0496(17) Uani 1 1 d .
H3 H 0.0052 0.2823 0.2736 0.060 Uiso 1 1 calc R
C5 C 0.1142(8) 0.1018(6) 0.1396(4) 0.0459(17) Uani 1 1 d .
C10 C 0.0399(9) -0.1165(7) -0.0156(5) 0.0551(19) Uani 1 1 d .
H10 H 0.0668 -0.1960 -0.0250 0.066 Uiso 1 1 calc R
C8 C 0.0547(9) 0.0473(7) 0.0669(5) 0.054(2) Uani 1 1 d .
C9 C 0.0977(9) -0.0718(7) 0.0506(5) 0.0540(19) Uani 1 1 d .
C11 C 0.2567(16) -0.2505(10) 0.0816(7) 0.105(4) Uani 1 1 d .
H11A H 0.1903 -0.3091 0.0889 0.158 Uiso 1 1 calc R
H11B H 0.3383 -0.2765 0.1155 0.158 Uiso 1 1 calc R
H11C H 0.2858 -0.2417 0.0258 0.158 Uiso 1 1 calc R
C12 C 0.2997(7) 0.4722(5) 0.5999(4) 0.0327(14) Uani 1 1 d .
C13 C 0.2393(7) 0.4840(6) 0.6837(4) 0.0368(14) Uani 1 1 d .
C14 C 0.1074(8) 0.4477(7) 0.7028(4) 0.0488(18) Uani 1 1 d .
H14 H 0.0539 0.4196 0.6635 0.059 Uiso 1 1 calc R
C17 C 0.2604(7) 0.5376(7) 0.8197(4) 0.0462(17) Uani 1 1 d .
H17 H 0.3113 0.5692 0.8585 0.055 Uiso 1 1 calc R
C18 C 0.3147(7) 0.5303(7) 0.7419(4) 0.0443(16) Uani 1 1 d .
H18 H 0.4024 0.5568 0.7289 0.053 Uiso 1 1 calc R
C20 C -0.0775(8) 0.5356(7) 0.9309(4) 0.0488(17) Uani 1 1 d .
H20 H -0.1304 0.5610 0.8841 0.059 Uiso 1 1 calc R
C16 C 0.1279(7) 0.4970(6) 0.8397(4) 0.0422(16) Uani 1 1 d .
C19 C 0.0666(7) 0.5006(6) 0.9238(4) 0.0423(16) Uani 1 1 d .
C21 C 0.1463(8) 0.4659(7) 0.9946(4) 0.0487(17) Uani 1 1 d .
C15 C 0.0555(8) 0.4535(8) 0.7814(5) 0.054(2) Uani 1 1 d .
H15 H -0.0319 0.4266 0.7943 0.065 Uiso 1 1 calc R
C22 C 0.3732(11) 0.3930(12) 1.0549(6) 0.092(4) Uani 1 1 d .
H22A H 0.3584 0.4520 1.0930 0.137 Uiso 1 1 calc R
H22B H 0.4714 0.3839 1.0393 0.137 Uiso 1 1 calc R
H22C H 0.3479 0.3173 1.0795 0.137 Uiso 1 1 calc R
C23 C 0.2721(9) 0.6667(7) 0.3074(5) 0.0515(19) Uani 1 1 d .
H23 H 0.3348 0.6433 0.2669 0.062 Uiso 1 1 calc R
C24 C 0.1781(9) 0.7675(7) 0.3010(5) 0.0493(18) Uani 1 1 d .
H24 H 0.1639 0.8248 0.2564 0.059 Uiso 1 1 calc R
C25 C 0.1633(7) 0.6694(6) 0.4218(4) 0.0399(15) Uani 1 1 d .
H25 H 0.1369 0.6493 0.4753 0.048 Uiso 1 1 calc R
C26 C -0.0022(7) 0.8552(6) 0.3989(4) 0.0396(15) Uani 1 1 d .
C29 C -0.0087(8) 0.9739(6) 0.3693(5) 0.0521(19) Uani 1 1 d .
H29 H 0.0581 0.9990 0.3317 0.063 Uiso 1 1 calc R
C27 C -0.0982(8) 0.8175(6) 0.4550(5) 0.0497(19) Uani 1 1 d .
H27 H -0.0922 0.7367 0.4750 0.060 Uiso 1 1 calc R
C33 C 0.5251(8) 0.1916(7) 0.5585(5) 0.0497(18) Uani 1 1 d .
H33 H 0.4722 0.2119 0.6037 0.060 Uiso 1 1 calc R
C34 C 0.6053(8) 0.1967(6) 0.4387(5) 0.0478(18) Uani 1 1 d .
H34 H 0.6190 0.2190 0.3837 0.057 Uiso 1 1 calc R
C32 C 0.6243(8) 0.0978(7) 0.5585(5) 0.0510(19) Uani 1 1 d .
H32 H 0.6505 0.0409 0.6021 0.061 Uiso 1 1 calc R
C28 C -0.2050(8) 0.8989(6) 0.4826(5) 0.0515(19) Uani 1 1 d .
H28 H -0.2711 0.8735 0.5206 0.062 Uiso 1 1 calc R
C30 C -0.1140(8) 1.0562(6) 0.3951(5) 0.055(2) Uani 1 1 d .
H30 H -0.1203 1.1367 0.3744 0.066 Uiso 1 1 calc R
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'
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
C28 C31 C30 121.7(7) . .
C28 C31 N2 118.1(7) . 1_465
C30 C31 N2 120.2(6) . 1_465
N3 Cd1 N1 169.4(2) . .
N3 Cd1 O3 90.1(2) . .
N1 Cd1 O3 97.6(2) . .
N3 Cd1 O4 85.1(2) . 2_666
N1 Cd1 O4 84.4(2) . 2_666
O3 Cd1 O4 125.77(18) . 2_666
N3 Cd1 O1 90.7(2) . .
N1 Cd1 O1 96.8(2) . .
O3 Cd1 O1 88.46(18) . .
O4 Cd1 O1 145.42(18) 2_666 .
N3 Cd1 O2 94.6(2) . .
N1 Cd1 O2 83.7(2) . .
O3 Cd1 O2 142.45(19) . .
O4 Cd1 O2 91.77(19) 2_666 .
O1 Cd1 O2 54.32(19) . .
C9 O6 C11 119.4(7) . .
C1 O2 Cd1 90.8(4) . .
C1 O1 Cd1 93.8(4) . .
C12 O4 Cd1 166.6(5) . 2_666
C12 O3 Cd1 104.5(4) . .
C21 O5 C22 119.9(6) . .
C32 N2 C34 105.5(6) . .
C32 N2 C31 127.1(6) . 1_645
C34 N2 C31 127.3(7) . 1_645
C34 N1 C33 105.2(6) . .
C34 N1 Cd1 123.3(5) . .
C33 N1 Cd1 131.5(5) . .
C25 N4 C24 107.0(6) . .
C25 N4 C26 125.1(6) . .
C24 N4 C26 127.9(6) . .
C25 N3 C23 106.4(6) . .
C25 N3 Cd1 121.4(5) . .
C23 N3 Cd1 132.1(5) . .
O1 C1 O2 121.0(7) . .
O1 C1 C2 119.9(7) . .
O2 C1 C2 119.1(7) . .
C2 C7 C6 121.0(8) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C2 C3 118.8(7) . .
C7 C2 C1 121.3(7) . .
C3 C2 C1 119.9(7) . .
C5 C4 C3 118.6(8) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C5 C6 C7 119.9(8) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C2 C3 C4 119.9(7) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C6 C5 C4 121.7(7) . .
C6 C5 C8 121.8(7) . .
C4 C5 C8 116.1(7) . .
C8 C10 C9 122.0(8) 2 .
C8 C10 H10 119.0 2 .
C9 C10 H10 119.0 . .
C10 C8 C9 118.4(7) 2 .
C10 C8 C5 119.5(7) 2 .
C9 C8 C5 122.1(7) . .
O6 C9 C10 122.7(7) . .
O6 C9 C8 117.7(7) . .
C10 C9 C8 119.6(8) . .
O6 C11 H11A 109.5 . .
O6 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O6 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C12 O4 122.3(6) . .
O3 C12 C13 117.7(6) . .
O4 C12 C13 119.9(6) . .
C18 C13 C14 119.5(6) . .
C18 C13 C12 120.8(6) . .
C14 C13 C12 119.7(6) . .
C15 C14 C13 119.3(7) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C18 C17 C16 119.8(6) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C13 C18 C17 120.5(6) . .
C13 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C19 C20 C21 122.5(7) . 2_567
C19 C20 H20 118.7 . .
C21 C20 H20 118.7 2_567 .
C15 C16 C17 118.6(6) . .
C15 C16 C19 119.9(6) . .
C17 C16 C19 121.5(6) . .
C20 C19 C21 118.5(6) . .
C20 C19 C16 118.0(6) . .
C21 C19 C16 123.5(6) . .
O5 C21 C19 117.4(6) . .
O5 C21 C20 123.6(7) . 2_567
C19 C21 C20 118.9(7) . 2_567
C16 C15 C14 122.3(7) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
O5 C22 H22A 109.5 . .
O5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 N3 110.0(7) . .
C24 C23 H23 125.0 . .
N3 C23 H23 125.0 . .
C23 C24 N4 105.9(6) . .
C23 C24 H24 127.1 . .
N4 C24 H24 127.1 . .
N3 C25 N4 110.7(6) . .
N3 C25 H25 124.6 . .
N4 C25 H25 124.6 . .
C27 C26 C29 120.5(7) . .
C27 C26 N4 117.8(6) . .
C29 C26 N4 121.6(6) . .
C30 C29 C26 120.1(7) . .
C30 C29 H29 119.9 . .
C26 C29 H29 119.9 . .
C26 C27 C28 120.6(7) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C32 C33 N1 110.9(7) . .
C32 C33 H33 124.5 . .
N1 C33 H33 124.5 . .
N1 C34 N2 111.6(7) . .
N1 C34 H34 124.2 . .
N2 C34 H34 124.2 . .
C33 C32 N2 106.7(7) . .
C33 C32 H32 126.6 . .
N2 C32 H32 126.6 . .
C31 C28 C27 118.3(7) . .
C31 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
C29 C30 C31 118.8(7) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C31 C28 1.366(10) .
C31 C30 1.385(11) .
C31 N2 1.438(9) 1_465
Cd1 N3 2.279(5) .
Cd1 N1 2.287(6) .
Cd1 O3 2.301(5) .
Cd1 O4 2.320(5) 2_666
Cd1 O1 2.377(5) .
Cd1 O2 2.429(5) .
O6 C9 1.364(10) .
O6 C11 1.395(11) .
O2 C1 1.271(10) .
O1 C1 1.250(9) .
O4 C12 1.223(8) .
O4 Cd1 2.320(5) 2_666
O3 C12 1.221(8) .
O5 C21 1.369(9) .
O5 C22 1.406(11) .
N2 C32 1.368(10) .
N2 C34 1.360(9) .
N2 C31 1.438(9) 1_645
N1 C34 1.311(9) .
N1 C33 1.353(10) .
N4 C25 1.344(9) .
N4 C24 1.386(10) .
N4 C26 1.431(8) .
N3 C25 1.328(9) .
N3 C23 1.358(9) .
C1 C2 1.473(9) .
C7 C2 1.381(11) .
C7 C6 1.387(12) .
C7 H7 0.9300 .
C2 C3 1.379(11) .
C4 C5 1.376(11) .
C4 C3 1.420(10) .
C4 H4 0.9300 .
C6 C5 1.338(12) .
C6 H6 0.9300 .
C3 H3 0.9300 .
C5 C8 1.545(10) .
C10 C8 1.361(11) 2
C10 C9 1.395(11) .
C10 H10 0.9300 .
C8 C10 1.361(11) 2
C8 C9 1.408(11) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.508(9) .
C13 C18 1.384(9) .
C13 C14 1.382(10) .
C14 C15 1.393(9) .
C14 H14 0.9300 .
C17 C18 1.389(9) .
C17 C16 1.409(10) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C20 C19 1.385(10) .
C20 C21 1.389(10) 2_567
C20 H20 0.9300 .
C16 C15 1.351(11) .
C16 C19 1.507(9) .
C19 C21 1.397(10) .
C21 C20 1.389(10) 2_567
C15 H15 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.355(10) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.365(10) .
C26 C29 1.369(9) .
C29 C30 1.377(10) .
C29 H29 0.9300 .
C27 C28 1.391(10) .
C27 H27 0.9300 .
C33 C32 1.331(10) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C32 H32 0.9300 .
C28 H28 0.9300 .
C30 H30 0.9300 .
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
N3 Cd1 O2 C1 -89.2(5) . .
N1 Cd1 O2 C1 101.3(5) . .
O3 Cd1 O2 C1 7.0(6) . .
O4 Cd1 O2 C1 -174.5(5) 2_666 .
O1 Cd1 O2 C1 -1.7(4) . .
N3 Cd1 O1 C1 96.9(5) . .
N1 Cd1 O1 C1 -75.5(5) . .
O3 Cd1 O1 C1 -173.0(4) . .
O4 Cd1 O1 C1 14.6(6) 2_666 .
O2 Cd1 O1 C1 1.7(4) . .
N3 Cd1 O3 C12 -98.7(5) . .
N1 Cd1 O3 C12 74.0(5) . .
O4 Cd1 O3 C12 -14.7(5) 2_666 .
O1 Cd1 O3 C12 170.6(4) . .
O2 Cd1 O3 C12 163.6(4) . .
N3 Cd1 N1 C34 -51.8(13) . .
O3 Cd1 N1 C34 172.1(6) . .
O4 Cd1 N1 C34 -62.4(6) 2_666 .
O1 Cd1 N1 C34 82.8(6) . .
O2 Cd1 N1 C34 29.9(6) . .
N3 Cd1 N1 C33 126.7(11) . .
O3 Cd1 N1 C33 -9.4(7) . .
O4 Cd1 N1 C33 116.1(7) 2_666 .
O1 Cd1 N1 C33 -98.7(7) . .
O2 Cd1 N1 C33 -151.5(7) . .
N1 Cd1 N3 C25 -133.8(10) . .
O3 Cd1 N3 C25 2.7(6) . .
O4 Cd1 N3 C25 -123.2(6) 2_666 .
O1 Cd1 N3 C25 91.2(6) . .
O2 Cd1 N3 C25 145.4(6) . .
N1 Cd1 N3 C23 50.4(14) . .
O3 Cd1 N3 C23 -173.1(7) . .
O4 Cd1 N3 C23 61.0(7) 2_666 .
O1 Cd1 N3 C23 -84.6(7) . .
O2 Cd1 N3 C23 -30.4(7) . .
Cd1 O1 C1 O2 -3.1(8) . .
Cd1 O1 C1 C2 177.6(6) . .
Cd1 O2 C1 O1 3.1(7) . .
Cd1 O2 C1 C2 -177.7(6) . .
C6 C7 C2 C3 1.0(13) . .
C6 C7 C2 C1 -179.0(8) . .
O1 C1 C2 C7 -150.3(8) . .
O2 C1 C2 C7 30.4(11) . .
O1 C1 C2 C3 29.7(11) . .
O2 C1 C2 C3 -149.6(7) . .
C2 C7 C6 C5 1.3(14) . .
C7 C2 C3 C4 -3.2(11) . .
C1 C2 C3 C4 176.8(7) . .
C5 C4 C3 C2 3.1(11) . .
C7 C6 C5 C4 -1.4(14) . .
C7 C6 C5 C8 170.8(8) . .
C3 C4 C5 C6 -0.8(12) . .
C3 C4 C5 C8 -173.4(7) . .
C6 C5 C8 C10 -130.6(9) . 2
C4 C5 C8 C10 42.0(11) . 2
C6 C5 C8 C9 47.8(12) . .
C4 C5 C8 C9 -139.6(8) . .
C11 O6 C9 C10 13.4(15) . .
C11 O6 C9 C8 -168.8(10) . .
C8 C10 C9 O6 179.7(8) 2 .
C8 C10 C9 C8 1.9(15) 2 .
C10 C8 C9 O6 -179.8(8) 2 .
C5 C8 C9 O6 1.7(13) . .
C10 C8 C9 C10 -1.8(14) 2 .
C5 C8 C9 C10 179.7(8) . .
Cd1 O3 C12 O4 0.2(8) . .
Cd1 O3 C12 C13 -176.5(4) . .
Cd1 O4 C12 O3 119(2) 2_666 .
Cd1 O4 C12 C13 -65(2) 2_666 .
O3 C12 C13 C18 -176.1(6) . .
O4 C12 C13 C18 7.1(10) . .
O3 C12 C13 C14 4.1(10) . .
O4 C12 C13 C14 -172.7(7) . .
C18 C13 C14 C15 -2.8(12) . .
C12 C13 C14 C15 177.0(7) . .
C14 C13 C18 C17 1.7(12) . .
C12 C13 C18 C17 -178.1(6) . .
C16 C17 C18 C13 0.4(12) . .
C18 C17 C16 C15 -1.2(12) . .
C18 C17 C16 C19 178.6(7) . .
C21 C20 C19 C21 -1.9(13) 2_567 .
C21 C20 C19 C16 175.5(7) 2_567 .
C15 C16 C19 C20 -41.0(11) . .
C17 C16 C19 C20 139.2(8) . .
C15 C16 C19 C21 136.2(9) . .
C17 C16 C19 C21 -43.6(11) . .
C22 O5 C21 C19 -179.0(9) . .
C22 O5 C21 C20 -1.7(14) . 2_567
C20 C19 C21 O5 179.3(7) . .
C16 C19 C21 O5 2.1(11) . .
C20 C19 C21 C20 1.8(13) . 2_567
C16 C19 C21 C20 -175.4(7) . 2_567
C17 C16 C15 C14 0.0(13) . .
C19 C16 C15 C14 -179.8(7) . .
C13 C14 C15 C16 2.0(14) . .
C25 N3 C23 C24 -1.5(9) . .
Cd1 N3 C23 C24 174.7(5) . .
N3 C23 C24 N4 0.3(10) . .
C25 N4 C24 C23 1.1(9) . .
C26 N4 C24 C23 179.8(7) . .
C23 N3 C25 N4 2.3(9) . .
Cd1 N3 C25 N4 -174.5(4) . .
C24 N4 C25 N3 -2.1(8) . .
C26 N4 C25 N3 179.1(6) . .
C25 N4 C26 C27 -29.7(10) . .
C24 N4 C26 C27 151.8(8) . .
C25 N4 C26 C29 148.0(7) . .
C24 N4 C26 C29 -30.5(11) . .
C27 C26 C29 C30 -1.0(13) . .
N4 C26 C29 C30 -178.7(7) . .
C29 C26 C27 C28 0.6(12) . .
N4 C26 C27 C28 178.3(7) . .
C34 N1 C33 C32 -0.8(9) . .
Cd1 N1 C33 C32 -179.5(5) . .
C33 N1 C34 N2 -0.8(9) . .
Cd1 N1 C34 N2 178.1(4) . .
C32 N2 C34 N1 2.0(9) . .
C31 N2 C34 N1 178.7(6) 1_645 .
N1 C33 C32 N2 2.0(9) . .
C34 N2 C32 C33 -2.3(9) . .
C31 N2 C32 C33 -179.1(7) 1_645 .
C30 C31 C28 C27 0.7(12) . .
N2 C31 C28 C27 -179.1(7) 1_465 .
C26 C27 C28 C31 -0.4(12) . .
C26 C29 C30 C31 1.3(13) . .
C28 C31 C30 C29 -1.2(13) . .
N2 C31 C30 C29 178.6(7) 1_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 0.500 0.000 1.000 359 99 ' '
