#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/26/2212626.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212626
loop_
_publ_author_name
'Liu, Ji-Wei'
'Wu, Song'
'Duan, Ji-Guo'
_publ_section_title
;Bis(1H-benzimidazole-κN³)bis(naphthalene-2-acetato-κ²O,O')cadmium(II)
 monohydrate
;
_journal_coeditor_code           LH2286
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m692
_journal_page_last               m694
_journal_paper_doi               10.1107/S1600536807005363
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C12 H9 O2)2 (C7 H6 N2)2], H2 O'
_chemical_formula_moiety         'C38 H30 Cd N4 O4, H2 O'
_chemical_formula_sum            'C38 H32 Cd N4 O5'
_chemical_formula_weight         737.08
_chemical_name_systematic
;
Bis[(naphthaleneacetato)(1H-benzimidazole)]cadmium(II) monohydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8418(2)
_cell_length_b                   20.0552(4)
_cell_length_c                   14.3436(4)
_cell_measurement_reflns_used    12987
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.03
_cell_volume                     3264.98(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-2'
_diffrn_measurement_method       ω
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13266
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_correction_T_min  0.8003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0299P)²+1.5269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                2635
_reflns_number_total             2873
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2286.cif
_cod_data_source_block           I
_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 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (42
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (90
times).

'_geom_torsion_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (87
times).

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (42
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (90
times).

'_geom_torsion_publ_flag' value 'NO' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (87
times).

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3264.98(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212626
_cod_database_fobs_code          2212626
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cd Cd1 0.5000 0.520475(10) 0.2500 0.04045(9) Uani d S 1
N N1 0.51505(14) 0.45084(8) 0.13169(12) 0.0424(4) Uani d . 1
N N2 0.46851(16) 0.40116(8) -0.01153(12) 0.0499(4) Uani d . 1
O O1W 0.5000 0.73516(16) 0.2500 0.1530(19) Uani d SD 1
O O1 0.30474(13) 0.54213(8) 0.16558(12) 0.0567(4) Uani d . 1
O O2 0.38129(12) 0.60980(7) 0.28649(10) 0.0484(4) Uani d . 1
C C1 0.29575(17) 0.59040(10) 0.21769(14) 0.0422(5) Uani d . 1
C C2 0.17927(18) 0.62734(12) 0.19468(16) 0.0514(5) Uani d . 1
C C3 0.15771(16) 0.66650(10) 0.27766(15) 0.0451(5) Uani d . 1
C C4 0.1541(2) 0.73452(12) 0.27532(19) 0.0589(6) Uani d . 1
C C5 0.1320(2) 0.77234(12) 0.3503(2) 0.0660(7) Uani d . 1
C C6 0.1148(2) 0.74113(13) 0.4289(2) 0.0658(7) Uani d . 1
C C7 0.11791(18) 0.67123(12) 0.43656(16) 0.0520(5) Uani d . 1
C C8 0.1019(2) 0.63708(15) 0.51821(18) 0.0655(7) Uani d . 1
C C9 0.1063(2) 0.56980(16) 0.5240(2) 0.0726(8) Uani d . 1
C C10 0.1259(2) 0.53211(13) 0.4490(2) 0.0648(7) Uani d . 1
C C11 0.14142(18) 0.56275(11) 0.36894(17) 0.0516(5) Uani d . 1
C C12 0.13935(16) 0.63300(10) 0.35963(15) 0.0420(5) Uani d . 1
C C13 0.43384(19) 0.44139(10) 0.04902(15) 0.0467(5) Uani d . 1
C C14 0.61163(17) 0.41383(9) 0.12452(14) 0.0401(4) Uani d . 1
C C15 0.72194(19) 0.40516(11) 0.19043(17) 0.0522(5) Uani d . 1
C C16 0.8005(2) 0.36522(12) 0.1621(2) 0.0666(7) Uani d . 1
C C17 0.7711(3) 0.33456(12) 0.0714(2) 0.0713(7) Uani d . 1
C C18 0.6623(3) 0.34229(11) 0.00601(19) 0.0635(7) Uani d . 1
C C19 0.5824(2) 0.38263(9) 0.03375(15) 0.0453(5) Uani d . 1
H H1W1 0.543(4) 0.7115(9) 0.225(4) 0.230 Uiso d D 1
H H2 0.4270 0.3890 -0.0685 0.060 Uiso calc R 1
H H2A 0.1752 0.6577 0.1412 0.062 Uiso calc R 1
H H2B 0.1161 0.5952 0.1726 0.062 Uiso calc R 1
H H4 0.1668 0.7565 0.2221 0.071 Uiso calc R 1
H H5A 0.1291 0.8186 0.3461 0.079 Uiso calc R 1
H H6 0.1007 0.7664 0.4787 0.079 Uiso calc R 1
H H8 0.0880 0.6615 0.5690 0.079 Uiso calc R 1
H H9A 0.0961 0.5486 0.5787 0.087 Uiso calc R 1
H H10 0.1283 0.4858 0.4535 0.078 Uiso calc R 1
H H11 0.1538 0.5368 0.3190 0.062 Uiso calc R 1
H H13 0.3595 0.4608 0.0341 0.056 Uiso calc R 1
H H15 0.7418 0.4255 0.2512 0.063 Uiso calc R 1
H H16 0.8752 0.3585 0.2046 0.080 Uiso calc R 1
H H17 0.8268 0.3081 0.0547 0.086 Uiso calc R 1
H H18 0.6428 0.3214 -0.0544 0.076 Uiso calc R 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cd1 N1 . 2_655 103.01(8) yes
N1 Cd1 O1 . . 90.23(6) yes
N1 Cd1 O1 2_655 . 103.21(6) yes
N1 Cd1 O2 . . 143.05(5) yes
N1 Cd1 O2 2_655 . 96.93(5) yes
O1 Cd1 O1 2_655 . 158.47(8) yes
O1 Cd1 O2 2_655 . 107.54(5) yes
O1 Cd1 O2 . . 54.74(5) yes
O2 Cd1 O2 2_655 . 84.73(7) yes
N1 Cd1 O1 . 2_655 103.21(6) no
N1 Cd1 O1 2_655 2_655 90.23(6) no
N1 Cd1 O2 . 2_655 96.93(5) no
N1 Cd1 O2 2_655 2_655 143.05(5) no
N1 Cd1 C1 . 2_655 101.03(6) no
N1 Cd1 C1 2_655 2_655 116.80(6) no
N1 Cd1 C1 . . 116.80(6) no
N1 Cd1 C1 2_655 . 101.03(6) no
N1 C13 N2 . . 113.22(19) no
N1 C13 H13 . . 123.4 no
N1 C14 C19 . . 108.51(18) no
N2 C13 H13 . . 123.4 no
N2 C19 C18 . . 133.0(2) no
N2 C19 C14 . . 105.61(18) no
O1 Cd1 O2 2_655 2_655 54.74(5) no
O1 Cd1 O2 . 2_655 107.54(5) no
O1 Cd1 C1 2_655 2_655 27.19(6) no
O1 Cd1 C1 . 2_655 134.17(6) no
O1 Cd1 C1 2_655 . 134.17(6) no
O1 Cd1 C1 . . 27.19(6) no
O2 Cd1 C1 2_655 2_655 27.55(5) no
O2 Cd1 C1 . 2_655 97.15(5) no
O2 Cd1 C1 2_655 . 97.15(5) no
O2 Cd1 C1 . . 27.55(5) no
C1 Cd1 C1 2_655 . 117.90(9) no
C1 O1 Cd1 . . 94.31(12) no
C1 O2 Cd1 . . 89.36(12) no
O1 C1 Cd1 . . 58.50(11) no
O1 C1 O2 . . 121.58(19) no
O1 C1 C2 . . 118.48(19) no
O2 C1 Cd1 . . 63.09(10) no
O2 C1 C2 . . 119.91(19) no
C1 C2 H2A . . 108.4 no
C1 C2 H2B . . 108.4 no
C2 C1 Cd1 . . 176.95(16) no
C3 C2 C1 . . 115.53(17) no
C3 C2 H2A . . 108.4 no
C3 C2 H2B . . 108.4 no
C3 C4 C5 . . 122.3(2) no
C3 C4 H4 . . 118.9 no
C3 C12 C7 . . 119.25(19) no
C4 C3 C2 . . 120.8(2) no
C4 C3 C12 . . 118.7(2) no
C4 C5 H5A . . 120.2 no
C5 C4 H4 . . 118.9 no
C5 C6 C7 . . 121.3(2) no
C5 C6 H6 . . 119.4 no
C6 C5 C4 . . 119.6(2) no
C6 C5 H5A . . 120.2 no
C6 C7 C8 . . 122.7(2) no
C6 C7 C12 . . 118.8(2) no
C7 C6 H6 . . 119.4 no
C7 C8 H8 . . 119.3 no
C8 C7 C12 . . 118.4(2) no
C8 C9 C10 . . 120.6(2) no
C8 C9 H9A . . 119.7 no
C9 C8 C7 . . 121.4(2) no
C9 C8 H8 . . 119.3 no
C9 C10 H10 . . 120.0 no
C10 C9 H9A . . 119.7 no
C10 C11 C12 . . 121.8(2) no
C10 C11 H11 . . 119.1 no
C11 C10 C9 . . 120.1(2) no
C11 C10 H10 . . 120.0 no
C11 C12 C3 . . 123.04(19) no
C11 C12 C7 . . 117.7(2) no
C12 C3 C2 . . 120.42(18) no
C12 C11 H11 . . 119.1 no
C13 N1 C14 . . 105.22(17) no
C13 N1 Cd1 . . 125.34(14) no
C13 N2 C19 . . 107.44(17) no
C13 N2 H2 . . 126.3 no
C14 N1 Cd1 . . 129.20(13) no
C14 C15 H15 . . 121.4 no
C15 C14 N1 . . 130.56(19) no
C15 C14 C19 . . 120.93(19) no
C15 C16 C17 . . 121.6(2) no
C15 C16 H16 . . 119.2 no
C16 C15 C14 . . 117.2(2) no
C16 C15 H15 . . 121.4 no
C16 C17 H17 . . 119.1 no
C17 C16 H16 . . 119.2 no
C17 C18 C19 . . 117.1(2) no
C17 C18 H18 . . 121.5 no
C18 C17 C16 . . 121.8(2) no
C18 C17 H17 . . 119.1 no
C18 C19 C14 . . 121.4(2) no
C19 N2 H2 . . 126.3 no
C19 C18 H18 . . 121.5 no
H2A C2 H2B . . 107.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N1 . 2.2438(16) yes
Cd1 O1 . 2.3247(15) yes
Cd1 O2 . 2.4246(14) yes
O1 C1 . 1.246(2) yes
O2 C1 . 1.257(2) yes
Cd1 N1 2_655 2.2438(16) no
Cd1 O1 2_655 2.3247(15) no
Cd1 O2 2_655 2.4246(14) no
N1 C13 . 1.310(3) no
N1 C14 . 1.392(2) no
N2 C13 . 1.333(3) no
N2 C19 . 1.371(3) no
N2 H2 . 0.8600 no
O1W H1W1 . 0.85(4) no
C1 C2 . 1.517(3) no
C2 C3 . 1.507(3) no
C2 H2A . 0.9700 no
C2 H2B . 0.9700 no
C3 C4 . 1.365(3) no
C3 C12 . 1.424(3) no
C4 C5 . 1.400(3) no
C4 H4 . 0.9300 no
C5 C6 . 1.354(4) no
C5 H5A . 0.9300 no
C6 C7 . 1.406(3) no
C6 H6 . 0.9300 no
C7 C8 . 1.415(3) no
C7 C12 . 1.425(3) no
C8 C9 . 1.352(4) no
C8 H8 . 0.9300 no
C9 C10 . 1.387(4) no
C9 H9A . 0.9300 no
C10 C11 . 1.361(3) no
C10 H10 . 0.9300 no
C11 C12 . 1.415(3) no
C11 H11 . 0.9300 no
C13 H13 . 0.9300 no
C14 C15 . 1.388(3) no
C14 C19 . 1.396(3) no
C15 C16 . 1.375(3) no
C15 H15 . 0.9300 no
C16 C17 . 1.390(4) no
C16 H16 . 0.9300 no
C17 C18 . 1.369(4) no
C17 H17 . 0.9300 no
C18 C19 . 1.387(3) no
C18 H18 . 0.9300 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O2 6_565 0.86 1.99 2.793(2) 154.1 yes
O1W H1W1 O2 2_655 0.85(4) 2.254(19) 2.998(3) 147(2) yes
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
Cd1 N1 C13 N2 . 175.20(12) no
Cd1 N1 C14 C15 . 5.6(3) no
Cd1 N1 C14 C19 . -174.53(12) no
Cd1 O1 C1 O2 . 1.3(2) no
Cd1 O1 C1 C2 . 179.51(16) no
Cd1 O2 C1 O1 . -1.3(2) no
Cd1 O2 C1 C2 . -179.42(17) no
N1 Cd1 N1 C13 2_655 109.73(17) no
N1 Cd1 N1 C14 2_655 -76.67(15) no
N1 Cd1 O1 C1 . -168.11(13) no
N1 Cd1 O1 C1 2_655 88.47(13) no
N1 Cd1 O2 C1 . 22.02(16) no
N1 Cd1 O2 C1 2_655 -100.58(12) no
N1 Cd1 C1 O1 . 13.35(15) no
N1 Cd1 C1 O1 2_655 -97.47(13) no
N1 Cd1 C1 O2 . -165.38(11) no
N1 Cd1 C1 O2 2_655 83.81(12) no
N1 C14 C15 C16 . -179.7(2) no
N1 C14 C19 N2 . -0.4(2) no
N1 C14 C19 C18 . 179.84(18) no
O1 Cd1 N1 C13 2_655 -156.92(16) no
O1 Cd1 N1 C13 . 6.11(16) no
O1 Cd1 N1 C14 2_655 16.69(17) no
O1 Cd1 N1 C14 . 179.72(16) no
O1 Cd1 O1 C1 2_655 -38.85(12) no
O1 Cd1 O2 C1 2_655 166.97(11) no
O1 Cd1 O2 C1 . 0.71(11) no
O1 Cd1 C1 O1 2_655 161.28(9) no
O1 Cd1 C1 O2 2_655 -17.44(15) no
O1 Cd1 C1 O2 . -178.7(2) no
O1 C1 C2 C3 . 158.05(19) no
O2 Cd1 N1 C13 2_655 -101.59(16) no
O2 Cd1 N1 C13 . -11.1(2) no
O2 Cd1 N1 C14 2_655 72.02(16) no
O2 Cd1 N1 C14 . 162.46(13) no
O2 Cd1 O1 C1 2_655 -70.76(13) no
O2 Cd1 O1 C1 . -0.72(11) no
O2 Cd1 O2 C1 2_655 116.55(12) no
O2 Cd1 C1 O1 . 178.7(2) no
O2 Cd1 C1 O1 2_655 114.86(13) no
O2 Cd1 C1 O2 2_655 -63.86(13) no
O2 C1 C2 C3 . -23.8(3) no
C1 Cd1 N1 C13 2_655 -129.18(16) no
C1 Cd1 N1 C13 . 0.05(18) no
C1 Cd1 N1 C14 2_655 44.43(17) no
C1 Cd1 N1 C14 . 173.66(15) no
C1 Cd1 O1 C1 2_655 -62.40(18) no
C1 Cd1 O2 C1 2_655 141.19(10) no
C1 Cd1 C1 O1 2_655 134.01(14) no
C1 Cd1 C1 O2 2_655 -44.72(10) no
C1 C2 C3 C4 . 112.2(2) no
C1 C2 C3 C12 . -68.5(3) no
C2 C3 C4 C5 . 178.7(2) no
C2 C3 C12 C7 . -179.34(18) no
C2 C3 C12 C11 . 0.7(3) no
C3 C4 C5 C6 . 0.9(4) no
C4 C3 C12 C7 . 0.0(3) no
C4 C3 C12 C11 . -180.0(2) no
C4 C5 C6 C7 . -0.5(4) no
C5 C6 C7 C8 . 179.1(2) no
C5 C6 C7 C12 . -0.1(3) no
C6 C7 C8 C9 . -179.4(2) no
C6 C7 C12 C3 . 0.4(3) no
C6 C7 C12 C11 . -179.7(2) no
C7 C8 C9 C10 . -0.5(4) no
C8 C7 C12 C3 . -178.93(19) no
C8 C7 C12 C11 . 1.0(3) no
C8 C9 C10 C11 . 0.3(4) no
C9 C10 C11 C12 . 0.6(4) no
C10 C11 C12 C3 . 178.7(2) no
C10 C11 C12 C7 . -1.2(3) no
C12 C3 C4 C5 . -0.6(3) no
C12 C7 C8 C9 . -0.2(3) no
C13 N1 C14 C15 . -179.8(2) no
C13 N1 C14 C19 . 0.1(2) no
C13 N2 C19 C18 . -179.7(2) no
C13 N2 C19 C14 . 0.6(2) no
C14 N1 C13 N2 . 0.3(2) no
C14 C15 C16 C17 . -0.2(4) no
C15 C14 C19 N2 . 179.43(18) no
C15 C14 C19 C18 . -0.3(3) no
C15 C16 C17 C18 . -0.3(4) no
C16 C17 C18 C19 . 0.5(4) no
C17 C18 C19 N2 . -179.8(2) no
C17 C18 C19 C14 . -0.2(3) no
C19 N2 C13 N1 . -0.6(2) no
C19 C14 C15 C16 . 0.5(3) no
