#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:58:58 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179549 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/18/4501894.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_4501894
loop_
_publ_author_name
'Fang, Shao-Ming'
'Zhang, Qiang'
'Hu, Min'
'Yang, Xiao-Gang'
'Zhou, Li-Ming'
'Du, Miao'
'Liu, Chun-Sen'
_publ_section_title
;
 Regulation and Properties of Diversiform Cd(II) Supramolecular Complexes
 with a Bulky Naphthalene-Based Dicarboxyl Tecton and DifferentN-Donor
 Co-Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4773
_journal_paper_doi               10.1021/cg100645p
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C22 H18 Cd N4 O6'
_chemical_formula_weight         546.80
_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                 102.731(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4754(10)
_cell_length_b                   21.5101(14)
_cell_length_c                   12.5984(6)
_cell_measurement_reflns_used    6475
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.2189
_cell_measurement_theta_min      3.0464
_cell_volume                     4883.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4287
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.8276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details          '? '
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0285
_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)+(0.0358P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                3155
_reflns_number_total             4287
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg100645p_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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4501894
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
Cd1 Cd 0.146806(14) 0.451856(12) 0.577001(19) 0.02441(9) Uani 1 1 d .
C1 C 0.1268(2) 0.38142(19) 0.3894(3) 0.0297(9) Uani 1 1 d .
C2 C 0.11319(19) 0.34016(17) 0.2900(3) 0.0277(8) Uani 1 1 d .
C3 C 0.1048(2) 0.27852(19) 0.3055(3) 0.0366(10) Uani 1 1 d .
H3A H 0.1083 0.2641 0.3760 0.044 Uiso 1 1 calc R
C4 C 0.0907(2) 0.23493(19) 0.2186(3) 0.0392(10) Uani 1 1 d .
C5 C 0.0884(3) 0.1700(2) 0.2358(4) 0.0617(14) Uani 1 1 d .
H5A H 0.0959 0.1542 0.3061 0.074 Uiso 1 1 calc R
C6 C 0.0750(3) 0.1310(2) 0.1488(4) 0.0815(18) Uani 1 1 d .
H6A H 0.0741 0.0883 0.1601 0.098 Uiso 1 1 calc R
C7 C 0.0627(3) 0.1538(2) 0.0437(4) 0.0804(18) Uani 1 1 d .
H7A H 0.0529 0.1263 -0.0147 0.096 Uiso 1 1 calc R
C8 C 0.0647(3) 0.2156(2) 0.0252(4) 0.0600(14) Uani 1 1 d .
H8A H 0.0564 0.2302 -0.0459 0.072 Uiso 1 1 calc R
C9 C 0.0790(2) 0.25817(18) 0.1121(3) 0.0387(10) Uani 1 1 d .
C10 C 0.0866(2) 0.32272(18) 0.0964(3) 0.0325(9) Uani 1 1 d .
H10A H 0.0786 0.3380 0.0257 0.039 Uiso 1 1 calc R
C11 C 0.10488(19) 0.36328(17) 0.1805(3) 0.0259(8) Uani 1 1 d .
C12 C 0.1259(2) 0.42830(17) 0.1549(3) 0.0278(8) Uani 1 1 d .
C13 C 0.2101(3) 0.3342(2) 0.7231(3) 0.0601(14) Uani 1 1 d .
H13A H 0.2115 0.3199 0.6539 0.072 Uiso 1 1 calc R
C14 C 0.2299(3) 0.2933(2) 0.8097(3) 0.0632(15) Uani 1 1 d .
H14A H 0.2425 0.2523 0.7989 0.076 Uiso 1 1 calc R
C15 C 0.2302(2) 0.3154(2) 0.9116(3) 0.0404(10) Uani 1 1 d .
C16 C 0.2112(3) 0.3754(2) 0.9238(3) 0.0478(11) Uani 1 1 d .
H16A H 0.2119 0.3912 0.9928 0.057 Uiso 1 1 calc R
C17 C 0.1906(2) 0.4132(2) 0.8332(3) 0.0419(10) Uani 1 1 d .
H17A H 0.1773 0.4542 0.8426 0.050 Uiso 1 1 calc R
C18 C 0.2937(2) 0.4574(2) 0.4693(3) 0.0522(12) Uani 1 1 d .
H18A H 0.2603 0.4394 0.4115 0.063 Uiso 1 1 calc R
C19 C 0.3663(2) 0.4654(2) 0.4602(3) 0.0480(12) Uani 1 1 d .
H19A H 0.3810 0.4530 0.3975 0.058 Uiso 1 1 calc R
C20 C 0.4160(2) 0.49169(18) 0.5444(3) 0.0336(9) Uani 1 1 d .
C21 C 0.3915(2) 0.5097(2) 0.6356(3) 0.0509(12) Uani 1 1 d .
H21A H 0.4240 0.5278 0.6945 0.061 Uiso 1 1 calc R
C22 C 0.3182(2) 0.5004(2) 0.6379(3) 0.0489(12) Uani 1 1 d .
H22A H 0.3020 0.5131 0.6993 0.059 Uiso 1 1 calc R
N1 N 0.18938(17) 0.39275(15) 0.7330(2) 0.0353(8) Uani 1 1 d .
N2 N 0.26943(17) 0.47438(16) 0.5573(2) 0.0360(8) Uani 1 1 d .
N3 N 0.49262(17) 0.50274(16) 0.5454(2) 0.0373(8) Uani 1 1 d .
N4 N 0.2505(2) 0.27785(16) 1.0093(3) 0.0502(10) Uani 1 1 d .
O1 O 0.16555(16) 0.35889(14) 0.47546(19) 0.0482(8) Uani 1 1 d .
O2 O 0.09918(15) 0.43434(12) 0.38832(19) 0.0371(7) Uani 1 1 d .
O3 O 0.17707(15) 0.45623(13) 0.21737(19) 0.0425(7) Uani 1 1 d .
O4 O 0.09231(13) 0.45186(12) 0.06472(19) 0.0332(6) Uani 1 1 d .
O5 O 0.02930(14) 0.41756(12) 0.59851(19) 0.0359(6) Uani 1 1 d .
H1W H -0.0026 0.4327 0.5457 0.043 Uiso 1 1 d R
H2W H 0.0171 0.4452 0.6394 0.043 Uiso 1 1 d R
O1W O 0.0000 0.50341(18) 0.2500 0.0368(9) Uani 1 2 d S
H3W H 0.0222 0.4748 0.2911 0.044 Uiso 0.50 1 d PR
H4W H -0.0222 0.4748 0.2089 0.044 Uiso 0.50 1 d PR
O2W O 0.0000 0.3159(4) 0.7500 0.053(2) Uani 0.50 2 d SP
H5W H 0.0036 0.3391 0.6968 0.064 Uiso 0.25 1 d PR
H6W H -0.0036 0.3391 0.8032 0.064 Uiso 0.25 1 d PR
O3W O 0.2932(6) 0.2872(6) 0.4545(8) 0.053(3) Uani 0.25 1 d P
H7W H 0.3261 0.2978 0.4203 0.063 Uiso 0.25 1 d PR
H8W H 0.2558 0.3087 0.4611 0.063 Uiso 0.25 1 d PR
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
O4 Cd1 N1 127.73(10) 6_566 .
O4 Cd1 O5 83.62(9) 6_566 .
N1 Cd1 O5 83.15(10) . .
O4 Cd1 O2 90.89(9) 6_566 .
N1 Cd1 O2 137.73(10) . .
O5 Cd1 O2 85.31(9) . .
O4 Cd1 N2 102.87(10) 6_566 .
N1 Cd1 N2 92.68(11) . .
O5 Cd1 N2 173.51(10) . .
O2 Cd1 N2 94.54(10) . .
O4 Cd1 O1 144.68(8) 6_566 .
N1 Cd1 O1 86.24(10) . .
O5 Cd1 O1 92.54(9) . .
O2 Cd1 O1 53.80(9) . .
N2 Cd1 O1 82.18(11) . .
O4 Cd1 O3 52.51(8) 6_566 6_566
N1 Cd1 O3 81.98(10) . 6_566
O5 Cd1 O3 102.83(9) . 6_566
O2 Cd1 O3 140.28(9) . 6_566
N2 Cd1 O3 81.43(10) . 6_566
O1 Cd1 O3 159.30(9) . 6_566
O2 C1 O1 121.0(3) . .
O2 C1 C2 122.3(3) . .
O1 C1 C2 116.6(3) . .
C3 C2 C11 118.9(3) . .
C3 C2 C1 117.4(3) . .
C11 C2 C1 123.6(3) . .
C2 C3 C4 122.9(3) . .
C2 C3 H3A 118.6 . .
C4 C3 H3A 118.6 . .
C9 C4 C5 119.6(4) . .
C9 C4 C3 117.7(4) . .
C5 C4 C3 122.7(4) . .
C6 C5 C4 119.5(4) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
C5 C6 C7 121.0(5) . .
C5 C6 H6A 119.5 . .
C7 C6 H6A 119.5 . .
C8 C7 C6 120.6(5) . .
C8 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
C7 C8 C9 120.9(4) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
C4 C9 C8 118.4(4) . .
C4 C9 C10 118.9(3) . .
C8 C9 C10 122.6(4) . .
C11 C10 C9 122.6(3) . .
C11 C10 H10A 118.7 . .
C9 C10 H10A 118.7 . .
C10 C11 C2 118.7(3) . .
C10 C11 C12 117.5(3) . .
C2 C11 C12 123.2(3) . .
O3 C12 O4 121.7(3) . .
O3 C12 C11 120.6(3) . .
O4 C12 C11 117.6(3) . .
N1 C13 C14 124.0(4) . .
N1 C13 H13A 118.0 . .
C14 C13 H13A 118.0 . .
C15 C14 C13 117.6(4) . .
C15 C14 H14A 121.2 . .
C13 C14 H14A 121.2 . .
C16 C15 C14 119.3(4) . .
C16 C15 N4 117.3(3) . .
C14 C15 N4 123.4(4) . .
C15 C16 C17 119.8(4) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
N1 C17 C16 122.1(4) . .
N1 C17 H17A 119.0 . .
C16 C17 H17A 119.0 . .
N2 C18 C19 123.0(4) . .
N2 C18 H18A 118.5 . .
C19 C18 H18A 118.5 . .
C20 C19 C18 119.1(4) . .
C20 C19 H19A 120.4 . .
C18 C19 H19A 120.4 . .
C19 C20 C21 118.4(4) . .
C19 C20 N3 124.8(3) . .
C21 C20 N3 116.8(3) . .
C22 C21 C20 118.8(4) . .
C22 C21 H21A 120.6 . .
C20 C21 H21A 120.6 . .
N2 C22 C21 123.5(4) . .
N2 C22 H22A 118.2 . .
C21 C22 H22A 118.2 . .
C13 N1 C17 117.2(3) . .
C13 N1 Cd1 119.3(3) . .
C17 N1 Cd1 123.5(3) . .
C22 N2 C18 117.1(3) . .
C22 N2 Cd1 120.6(2) . .
C18 N2 Cd1 122.2(3) . .
N3 N3 C20 113.2(4) 5_666 .
N4 N4 C15 113.2(4) 7_557 .
C1 O1 Cd1 91.0(2) . .
C1 O2 Cd1 94.2(2) . .
C12 O3 Cd1 85.3(2) . 6_565
C12 O4 Cd1 100.3(2) . 6_565
Cd1 O5 H1W 106.6 . .
Cd1 O5 H2W 103.0 . .
H1W O5 H2W 88.5 . .
H3W O1W H4W 87.0 . .
H5W O2W H6W 108.0 . .
H7W O3W H8W 126.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.293(2) 6_566
Cd1 N1 2.328(3) .
Cd1 O5 2.364(2) .
Cd1 O2 2.376(2) .
Cd1 N2 2.383(3) .
Cd1 O1 2.439(3) .
Cd1 O3 2.629(3) 6_566
C1 O2 1.246(4) .
C1 O1 1.257(4) .
C1 C2 1.510(5) .
C2 C3 1.354(5) .
C2 C11 1.442(4) .
C3 C4 1.421(5) .
C3 H3A 0.9300 .
C4 C9 1.403(5) .
C4 C5 1.415(6) .
C5 C6 1.360(6) .
C5 H5A 0.9300 .
C6 C7 1.382(7) .
C6 H6A 0.9300 .
C7 C8 1.353(6) .
C7 H7A 0.9300 .
C8 C9 1.406(5) .
C8 H8A 0.9300 .
C9 C10 1.414(5) .
C10 C11 1.356(5) .
C10 H10A 0.9300 .
C11 C12 1.505(5) .
C12 O3 1.244(4) .
C12 O4 1.273(4) .
C13 N1 1.330(5) .
C13 C14 1.386(6) .
C13 H13A 0.9300 .
C14 C15 1.367(5) .
C14 H14A 0.9300 .
C15 C16 1.356(6) .
C15 N4 1.451(5) .
C16 C17 1.385(5) .
C16 H16A 0.9300 .
C17 N1 1.332(4) .
C17 H17A 0.9300 .
C18 N2 1.335(5) .
C18 C19 1.381(5) .
C18 H18A 0.9300 .
C19 C20 1.364(5) .
C19 H19A 0.9300 .
C20 C21 1.379(5) .
C20 N3 1.433(4) .
C21 C22 1.376(5) .
C21 H21A 0.9300 .
C22 N2 1.324(5) .
C22 H22A 0.9300 .
N3 N3 1.239(6) 5_666
N4 N4 1.220(7) 7_557
O3 Cd1 2.629(3) 6_565
O4 Cd1 2.293(2) 6_565
O5 H1W 0.8500 .
O5 H2W 0.8499 .
O1W H3W 0.8499 .
O1W H4W 0.8499 .
O2W H5W 0.8500 .
O2W H6W 0.8500 .
O3W H7W 0.8500 .
O3W H8W 0.8498 .
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
O2 C1 C2 C3 -141.9(4) . .
O1 C1 C2 C3 35.6(5) . .
O2 C1 C2 C11 34.7(5) . .
O1 C1 C2 C11 -147.8(3) . .
C11 C2 C3 C4 2.4(6) . .
C1 C2 C3 C4 179.1(3) . .
C2 C3 C4 C9 -5.5(6) . .
C2 C3 C4 C5 174.3(4) . .
C9 C4 C5 C6 0.2(8) . .
C3 C4 C5 C6 -179.7(5) . .
C4 C5 C6 C7 -0.9(9) . .
C5 C6 C7 C8 0.9(10) . .
C6 C7 C8 C9 -0.2(9) . .
C5 C4 C9 C8 0.5(7) . .
C3 C4 C9 C8 -179.7(4) . .
C5 C4 C9 C10 -175.7(4) . .
C3 C4 C9 C10 4.1(6) . .
C7 C8 C9 C4 -0.5(8) . .
C7 C8 C9 C10 175.6(5) . .
C4 C9 C10 C11 0.2(6) . .
C8 C9 C10 C11 -175.9(4) . .
C9 C10 C11 C2 -3.4(6) . .
C9 C10 C11 C12 168.2(4) . .
C3 C2 C11 C10 2.1(5) . .
C1 C2 C11 C10 -174.5(3) . .
C3 C2 C11 C12 -169.0(3) . .
C1 C2 C11 C12 14.5(5) . .
C10 C11 C12 O3 -141.1(4) . .
C2 C11 C12 O3 30.1(5) . .
C10 C11 C12 O4 35.1(5) . .
C2 C11 C12 O4 -153.7(3) . .
N1 C13 C14 C15 -2.2(8) . .
C13 C14 C15 C16 0.3(7) . .
C13 C14 C15 N4 -179.3(4) . .
C14 C15 C16 C17 1.0(7) . .
N4 C15 C16 C17 -179.4(4) . .
C15 C16 C17 N1 -0.6(7) . .
N2 C18 C19 C20 0.1(7) . .
C18 C19 C20 C21 -0.4(7) . .
C18 C19 C20 N3 -179.8(4) . .
C19 C20 C21 C22 0.0(7) . .
N3 C20 C21 C22 179.5(4) . .
C20 C21 C22 N2 0.7(7) . .
C14 C13 N1 C17 2.6(7) . .
C14 C13 N1 Cd1 -173.9(4) . .
C16 C17 N1 C13 -1.2(6) . .
C16 C17 N1 Cd1 175.2(3) . .
O4 Cd1 N1 C13 170.7(3) 6_566 .
O5 Cd1 N1 C13 94.3(4) . .
O2 Cd1 N1 C13 19.0(4) . .
N2 Cd1 N1 C13 -80.7(4) . .
O1 Cd1 N1 C13 1.2(4) . .
O3 Cd1 N1 C13 -161.7(4) 6_566 .
O4 Cd1 N1 C17 -5.6(4) 6_566 .
O5 Cd1 N1 C17 -82.0(3) . .
O2 Cd1 N1 C17 -157.3(3) . .
N2 Cd1 N1 C17 103.0(3) . .
O1 Cd1 N1 C17 -175.0(3) . .
O3 Cd1 N1 C17 22.0(3) 6_566 .
C21 C22 N2 C18 -1.0(7) . .
C21 C22 N2 Cd1 174.1(4) . .
C19 C18 N2 C22 0.6(7) . .
C19 C18 N2 Cd1 -174.4(4) . .
O4 Cd1 N2 C22 74.2(3) 6_566 .
N1 Cd1 N2 C22 -55.6(3) . .
O5 Cd1 N2 C22 -105.5(8) . .
O2 Cd1 N2 C22 166.1(3) . .
O1 Cd1 N2 C22 -141.4(3) . .
O3 Cd1 N2 C22 25.9(3) 6_566 .
O4 Cd1 N2 C18 -111.0(3) 6_566 .
N1 Cd1 N2 C18 119.3(3) . .
O5 Cd1 N2 C18 69.4(9) . .
O2 Cd1 N2 C18 -19.0(3) . .
O1 Cd1 N2 C18 33.5(3) . .
O3 Cd1 N2 C18 -159.2(3) 6_566 .
C19 C20 N3 N3 13.1(6) . 5_666
C21 C20 N3 N3 -166.4(4) . 5_666
C16 C15 N4 N4 163.5(5) . 7_557
C14 C15 N4 N4 -16.9(7) . 7_557
O2 C1 O1 Cd1 1.1(4) . .
C2 C1 O1 Cd1 -176.4(3) . .
O4 Cd1 O1 C1 -0.9(3) 6_566 .
N1 Cd1 O1 C1 164.6(2) . .
O5 Cd1 O1 C1 81.7(2) . .
O2 Cd1 O1 C1 -0.6(2) . .
N2 Cd1 O1 C1 -102.1(2) . .
O3 Cd1 O1 C1 -140.0(2) 6_566 .
O1 C1 O2 Cd1 -1.1(4) . .
C2 C1 O2 Cd1 176.3(3) . .
O4 Cd1 O2 C1 -179.5(2) 6_566 .
N1 Cd1 O2 C1 -21.6(3) . .
O5 Cd1 O2 C1 -96.0(2) . .
N2 Cd1 O2 C1 77.5(2) . .
O1 Cd1 O2 C1 0.6(2) . .
O3 Cd1 O2 C1 159.5(2) 6_566 .
O4 C12 O3 Cd1 4.1(3) . 6_565
C11 C12 O3 Cd1 -179.9(3) . 6_565
O3 C12 O4 Cd1 -4.7(4) . 6_565
C11 C12 O4 Cd1 179.2(2) . 6_565
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 0.073 0.721 0.085 10 -1 ' '
2 0.573 0.221 0.085 10 -1 ' '
3 -0.001 0.843 0.252 117 9 ' '
4 0.499 0.343 0.252 117 9 ' '
5 0.427 0.213 0.427 8 -1 ' '
6 0.927 0.713 0.427 8 -1 ' '
7 0.073 0.279 0.585 10 -1 ' '
8 0.573 0.779 0.585 10 -1 ' '
9 -0.001 0.157 0.752 116 9 ' '
10 0.499 0.657 0.752 116 9 ' '
11 0.427 0.787 0.927 9 -1 ' '
12 0.927 0.287 0.927 9 -1 ' '
