#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201481.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_7201481
loop_
_publ_author_name
'Liu, Guang-Xiang'
'Zhu, Kun'
'Xu, Huan-Min'
'Nishihara, Sadafumi'
'Huang, Rong-Yi'
'Ren, Xiao-Ming'
_publ_section_title
;
 Construction of hybrid d10 metal--organic frameworks by flexible
 aromatic dicarboxylate and N-donor ligands :  syntheses,
 structures and physical properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2784
_journal_paper_doi               10.1039/b916280c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C28 H26 Cd N4 O8 S'
_chemical_formula_weight         690.99
_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                 96.428(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9273(12)
_cell_length_b                   26.321(5)
_cell_length_c                   17.508(4)
_cell_measurement_reflns_used    5406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.34
_cell_volume                     2714.3(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13525
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.7919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0291
_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)+(0.0203P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                3868
_reflns_number_total             4784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916280c.txt
_cod_data_source_block           K4
_cod_original_cell_volume        2714.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7201481
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.45501(3) 0.387785(7) 0.689927(11) 0.02830(7) Uani 1 1 d . . .
N1 N 0.5432(4) 0.46026(8) 0.62646(12) 0.0311(5) Uani 1 1 d . . .
N2 N 0.4776(4) 0.53744(8) 0.58198(12) 0.0344(6) Uani 1 1 d . . .
N3 N -0.3678(4) 0.81345(8) 0.75209(13) 0.0335(6) Uani 1 1 d . . .
N4 N -0.2163(4) 0.75613(8) 0.68176(13) 0.0321(5) Uani 1 1 d . . .
O1 O 0.6790(3) 0.34017(7) 0.61197(10) 0.0364(5) Uani 1 1 d . . .
O2 O 0.3940(4) 0.31163(7) 0.52908(12) 0.0464(6) Uani 1 1 d . . .
O3 O 0.8001(4) -0.06342(7) 0.74890(11) 0.0460(5) Uani 1 1 d . . .
O4 O 0.4990(4) -0.05653(10) 0.66313(17) 0.0807(9) Uani 1 1 d . . .
O5 O 1.0780(5) 0.10710(8) 0.42946(12) 0.0701(8) Uani 1 1 d . . .
O6 O 1.3530(4) 0.12559(8) 0.54355(16) 0.0688(8) Uani 1 1 d . . .
O1W O 0.8002(4) 0.38828(8) 0.76853(12) 0.0442(5) Uani 1 1 d D . .
O2W O 0.1338(3) 0.38112(7) 0.59092(11) 0.0395(5) Uani 1 1 d D . .
S1 S 1.12553(15) 0.11834(3) 0.51006(5) 0.0448(2) Uani 1 1 d . . .
C1 C 0.5865(5) 0.30775(10) 0.56467(16) 0.0316(7) Uani 1 1 d . . .
C2 C 0.7244(5) 0.26090(9) 0.55085(14) 0.0267(6) Uani 1 1 d . . .
C3 C 0.9381(5) 0.25318(10) 0.59067(15) 0.0335(7) Uani 1 1 d . . .
H3 H 0.9992 0.2775 0.6256 0.040 Uiso 1 1 calc R . .
C4 C 1.0606(5) 0.20981(10) 0.57891(16) 0.0358(7) Uani 1 1 d . . .
H4 H 1.2032 0.2048 0.6058 0.043 Uiso 1 1 calc R . .
C5 C 0.9695(5) 0.17394(10) 0.52688(16) 0.0309(7) Uani 1 1 d . . .
C6 C 0.7598(5) 0.18097(10) 0.48591(17) 0.0372(7) Uani 1 1 d . . .
H6 H 0.7013 0.1569 0.4502 0.045 Uiso 1 1 calc R . .
C7 C 0.6369(5) 0.22428(10) 0.49848(16) 0.0349(7) Uani 1 1 d . . .
H7 H 0.4941 0.2290 0.4716 0.042 Uiso 1 1 calc R . .
C8 C 0.6928(6) -0.04441(11) 0.6889(2) 0.0433(8) Uani 1 1 d . . .
C9 C 0.8104(5) -0.00367(10) 0.64595(15) 0.0309(7) Uani 1 1 d . . .
C10 C 1.0224(5) 0.01471(11) 0.67098(17) 0.0434(8) Uani 1 1 d . . .
H10 H 1.1010 0.0019 0.7158 0.052 Uiso 1 1 calc R . .
C11 C 1.1207(5) 0.05238(11) 0.62969(17) 0.0436(8) Uani 1 1 d . . .
H11 H 1.2634 0.0652 0.6471 0.052 Uiso 1 1 calc R . .
C12 C 1.0046(5) 0.07028(9) 0.56319(16) 0.0327(7) Uani 1 1 d . . .
C13 C 0.7929(6) 0.05172(11) 0.53692(17) 0.0464(8) Uani 1 1 d . . .
H13 H 0.7157 0.0636 0.4913 0.056 Uiso 1 1 calc R . .
C14 C 0.6981(6) 0.01527(11) 0.57950(18) 0.0473(8) Uani 1 1 d . . .
H14 H 0.5536 0.0031 0.5627 0.057 Uiso 1 1 calc R . .
C15 C 0.3878(5) 0.49229(10) 0.59744(15) 0.0350(7) Uani 1 1 d . . .
H15 H 0.2339 0.4847 0.5886 0.042 Uiso 1 1 calc R . .
C16 C 0.7441(5) 0.48623(11) 0.62970(16) 0.0389(7) Uani 1 1 d . . .
H16 H 0.8857 0.4730 0.6476 0.047 Uiso 1 1 calc R . .
C17 C 0.7054(6) 0.53391(11) 0.60288(17) 0.0436(8) Uani 1 1 d . . .
H17 H 0.8129 0.5593 0.5994 0.052 Uiso 1 1 calc R . .
C18 C 0.3514(6) 0.58283(11) 0.55603(16) 0.0481(9) Uani 1 1 d . . .
H18A H 0.2237 0.5729 0.5195 0.058 Uiso 1 1 calc R . .
H18B H 0.4489 0.6046 0.5293 0.058 Uiso 1 1 calc R . .
C19 C 0.2637(5) 0.61299(10) 0.62010(15) 0.0317(7) Uani 1 1 d . . .
C20 C 0.3079(6) 0.60022(11) 0.69725(16) 0.0436(8) Uani 1 1 d . . .
H20 H 0.3951 0.5717 0.7117 0.052 Uiso 1 1 calc R . .
C21 C 0.2230(6) 0.62973(11) 0.75263(16) 0.0440(8) Uani 1 1 d . . .
H21 H 0.2526 0.6208 0.8042 0.053 Uiso 1 1 calc R . .
C22 C 0.0949(5) 0.67226(11) 0.73239(15) 0.0379(7) Uani 1 1 d . . .
H22 H 0.0385 0.6918 0.7702 0.045 Uiso 1 1 calc R . .
C23 C 0.0496(4) 0.68596(10) 0.65554(15) 0.0280(6) Uani 1 1 d . . .
C24 C 0.1325(4) 0.65548(10) 0.60071(15) 0.0298(6) Uani 1 1 d . . .
H24 H 0.0988 0.6638 0.5491 0.036 Uiso 1 1 calc R . .
C25 C -0.2029(5) 0.80376(10) 0.70987(15) 0.0352(7) Uani 1 1 d . . .
H25 H -0.0909 0.8270 0.7006 0.042 Uiso 1 1 calc R . .
C26 C -0.4944(5) 0.76976(10) 0.75059(17) 0.0403(8) Uani 1 1 d . . .
H26 H -0.6233 0.7651 0.7756 0.048 Uiso 1 1 calc R . .
C27 C -0.4031(5) 0.73459(11) 0.70733(17) 0.0416(8) Uani 1 1 d . . .
H27 H -0.4572 0.7019 0.6969 0.050 Uiso 1 1 calc R . .
C28 C -0.0702(5) 0.73435(10) 0.62849(15) 0.0378(7) Uani 1 1 d . . .
H28A H 0.0432 0.7594 0.6188 0.045 Uiso 1 1 calc R . .
H28B H -0.1616 0.7276 0.5801 0.045 Uiso 1 1 calc R . .
H1WA H 0.7493 0.3971 0.8062 0.084(15) Uiso 1 1 d RD . .
H2WA H -0.0039 0.3691 0.6021 0.071(12) Uiso 1 1 d RD . .
H1WB H 0.9295 0.4089 0.7592 0.132(19) Uiso 1 1 d RD . .
H2WB H 0.1770 0.3488 0.5762 0.137(18) Uiso 1 1 d RD . .
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N3 Cd1 N1 177.30(8) 2_546 . ?
N3 Cd1 O3 94.40(7) 2_546 2_656 ?
N1 Cd1 O3 87.66(7) . 2_656 ?
N3 Cd1 O1W 88.28(8) 2_546 . ?
N1 Cd1 O1W 92.78(8) . . ?
O3 Cd1 O1W 107.26(8) 2_656 . ?
N3 Cd1 O1 88.41(7) 2_546 . ?
N1 Cd1 O1 89.31(7) . . ?
O3 Cd1 O1 171.98(7) 2_656 . ?
O1W Cd1 O1 80.30(7) . . ?
N3 Cd1 O2W 93.25(7) 2_546 . ?
N1 Cd1 O2W 85.27(7) . . ?
O3 Cd1 O2W 82.59(7) 2_656 . ?
O1W Cd1 O2W 169.90(7) . . ?
O1 Cd1 O2W 89.76(7) . . ?
C15 N1 C16 105.4(2) . . ?
C15 N1 Cd1 122.30(19) . . ?
C16 N1 Cd1 129.70(18) . . ?
C15 N2 C17 106.8(2) . . ?
C15 N2 C18 126.0(3) . . ?
C17 N2 C18 126.8(3) . . ?
C25 N3 C26 105.4(2) . . ?
C25 N3 Cd1 129.36(18) . 2_556 ?
C26 N3 Cd1 125.06(18) . 2_556 ?
C25 N4 C27 106.5(2) . . ?
C25 N4 C28 125.8(2) . . ?
C27 N4 C28 127.5(2) . . ?
C1 O1 Cd1 120.18(18) . . ?
C8 O3 Cd1 107.8(2) . 2_646 ?
Cd1 O1W H1WA 95.8 . . ?
Cd1 O1W H1WB 124.1 . . ?
H1WA O1W H1WB 111.1 . . ?
Cd1 O2W H2WA 121.2 . . ?
Cd1 O2W H2WB 92.6 . . ?
H2WA O2W H2WB 91.4 . . ?
O6 S1 O5 120.32(16) . . ?
O6 S1 C12 107.49(14) . . ?
O5 S1 C12 108.80(14) . . ?
O6 S1 C5 107.99(14) . . ?
O5 S1 C5 106.51(14) . . ?
C12 S1 C5 104.68(12) . . ?
O2 C1 O1 125.3(3) . . ?
O2 C1 C2 118.0(3) . . ?
O1 C1 C2 116.7(3) . . ?
C7 C2 C3 118.8(2) . . ?
C7 C2 C1 120.1(3) . . ?
C3 C2 C1 121.1(2) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 S1 118.8(2) . . ?
C4 C5 S1 120.1(2) . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O4 C8 O3 124.3(3) . . ?
O4 C8 C9 117.6(3) . . ?
O3 C8 C9 118.1(3) . . ?
C14 C9 C10 119.0(3) . . ?
C14 C9 C8 118.0(3) . . ?
C10 C9 C8 123.0(3) . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 S1 119.9(2) . . ?
C13 C12 S1 119.1(2) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C9 C14 C13 121.7(3) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N1 C15 N2 111.8(3) . . ?
N1 C15 H15 124.1 . . ?
N2 C15 H15 124.1 . . ?
C17 C16 N1 109.7(3) . . ?
C17 C16 H16 125.2 . . ?
N1 C16 H16 125.2 . . ?
C16 C17 N2 106.3(3) . . ?
C16 C17 H17 126.8 . . ?
N2 C17 H17 126.8 . . ?
N2 C18 C19 114.0(2) . . ?
N2 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.6 . . ?
C24 C19 C20 118.3(2) . . ?
C24 C19 C18 118.2(2) . . ?
C20 C19 C18 123.5(2) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 118.5(2) . . ?
C24 C23 C28 117.6(2) . . ?
C22 C23 C28 123.8(2) . . ?
C23 C24 C19 122.2(2) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
N3 C25 N4 111.7(3) . . ?
N3 C25 H25 124.2 . . ?
N4 C25 H25 124.2 . . ?
C27 C26 N3 109.5(3) . . ?
C27 C26 H26 125.3 . . ?
N3 C26 H26 125.3 . . ?
C26 C27 N4 106.9(3) . . ?
C26 C27 H27 126.5 . . ?
N4 C27 H27 126.5 . . ?
N4 C28 C23 115.0(2) . . ?
N4 C28 H28A 108.5 . . ?
C23 C28 H28A 108.5 . . ?
N4 C28 H28B 108.5 . . ?
C23 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.290(2) 2_546 ?
Cd1 N1 2.297(2) . ?
Cd1 O3 2.334(2) 2_656 ?
Cd1 O1W 2.335(2) . ?
Cd1 O1 2.3669(18) . ?
Cd1 O2W 2.433(2) . ?
N1 C15 1.309(3) . ?
N1 C16 1.368(3) . ?
N2 C15 1.342(3) . ?
N2 C17 1.362(4) . ?
N2 C18 1.455(3) . ?
N3 C25 1.315(3) . ?
N3 C26 1.372(3) . ?
N3 Cd1 2.290(2) 2_556 ?
N4 C25 1.346(3) . ?
N4 C27 1.364(3) . ?
N4 C28 1.459(3) . ?
O1 C1 1.270(3) . ?
O2 C1 1.242(3) . ?
O3 C8 1.268(4) . ?
O3 Cd1 2.334(2) 2_646 ?
O4 C8 1.228(4) . ?
O5 S1 1.439(2) . ?
O6 S1 1.422(3) . ?
O1W H1WA 0.7900 . ?
O1W H1WB 0.9681 . ?
O2W H2WA 0.9164 . ?
O2W H2WB 0.9325 . ?
S1 C12 1.769(3) . ?
S1 C5 1.773(3) . ?
C1 C2 1.514(4) . ?
C2 C7 1.390(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(4) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.523(4) . ?
C9 C14 1.368(4) . ?
C9 C10 1.371(4) . ?
C10 C11 1.393(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.351(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.513(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.383(4) . ?
C19 C20 1.388(4) . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(3) . ?
C23 C28 1.509(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.347(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O4 0.79 2.03 2.676(3) 139 2_656
O1W H1WB O3 0.97 1.78 2.736(3) 168 2_756
O2W H2WA O1 0.92 2.05 2.964(3) 172 1_455
O2W H2WB O2 0.93 1.88 2.696(3) 145 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cd1 N1 C15 96.9(17) 2_546 . . . ?
O3 Cd1 N1 C15 -42.9(2) 2_656 . . . ?
O1W Cd1 N1 C15 -150.1(2) . . . . ?
O1 Cd1 N1 C15 129.7(2) . . . . ?
O2W Cd1 N1 C15 39.9(2) . . . . ?
N3 Cd1 N1 C16 -104.2(17) 2_546 . . . ?
O3 Cd1 N1 C16 116.0(2) 2_656 . . . ?
O1W Cd1 N1 C16 8.9(2) . . . . ?
O1 Cd1 N1 C16 -71.4(2) . . . . ?
O2W Cd1 N1 C16 -161.2(2) . . . . ?
N3 Cd1 O1 C1 64.39(19) 2_546 . . . ?
N1 Cd1 O1 C1 -114.14(19) . . . . ?
O3 Cd1 O1 C1 -46.3(6) 2_656 . . . ?
O1W Cd1 O1 C1 152.9(2) . . . . ?
O2W Cd1 O1 C1 -28.87(19) . . . . ?
Cd1 O1 C1 O2 33.6(3) . . . . ?
Cd1 O1 C1 C2 -146.68(17) . . . . ?
O2 C1 C2 C7 1.3(4) . . . . ?
O1 C1 C2 C7 -178.4(2) . . . . ?
O2 C1 C2 C3 -177.8(2) . . . . ?
O1 C1 C2 C3 2.5(4) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 178.6(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C5 S1 179.2(2) . . . . ?
O6 S1 C5 C6 165.7(2) . . . . ?
O5 S1 C5 C6 35.2(3) . . . . ?
C12 S1 C5 C6 -80.0(2) . . . . ?
O6 S1 C5 C4 -12.8(3) . . . . ?
O5 S1 C5 C4 -143.4(2) . . . . ?
C12 S1 C5 C4 101.5(2) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
S1 C5 C6 C7 -179.9(2) . . . . ?
C5 C6 C7 C2 1.0(4) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C1 C2 C7 C6 -179.2(2) . . . . ?
Cd1 O3 C8 O4 -10.0(4) 2_646 . . . ?
Cd1 O3 C8 C9 169.65(19) 2_646 . . . ?
O4 C8 C9 C14 -3.0(4) . . . . ?
O3 C8 C9 C14 177.3(3) . . . . ?
O4 C8 C9 C10 176.9(3) . . . . ?
O3 C8 C9 C10 -2.8(4) . . . . ?
C14 C9 C10 C11 0.5(5) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C12 S1 179.7(2) . . . . ?
O6 S1 C12 C11 8.1(3) . . . . ?
O5 S1 C12 C11 139.9(2) . . . . ?
C5 S1 C12 C11 -106.5(3) . . . . ?
O6 S1 C12 C13 -172.4(2) . . . . ?
O5 S1 C12 C13 -40.6(3) . . . . ?
C5 S1 C12 C13 73.0(3) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
S1 C12 C13 C14 -178.5(2) . . . . ?
C10 C9 C14 C13 0.7(5) . . . . ?
C8 C9 C14 C13 -179.4(3) . . . . ?
C12 C13 C14 C9 -1.5(5) . . . . ?
C16 N1 C15 N2 -0.1(3) . . . . ?
Cd1 N1 C15 N2 163.23(17) . . . . ?
C17 N2 C15 N1 -0.3(3) . . . . ?
C18 N2 C15 N1 -174.0(2) . . . . ?
C15 N1 C16 C17 0.4(3) . . . . ?
Cd1 N1 C16 C17 -161.19(19) . . . . ?
N1 C16 C17 N2 -0.6(3) . . . . ?
C15 N2 C17 C16 0.5(3) . . . . ?
C18 N2 C17 C16 174.2(2) . . . . ?
C15 N2 C18 C19 82.1(4) . . . . ?
C17 N2 C18 C19 -90.4(4) . . . . ?
N2 C18 C19 C24 -177.0(3) . . . . ?
N2 C18 C19 C20 3.0(5) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C18 C19 C20 C21 179.7(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C21 C22 C23 C28 -174.1(3) . . . . ?
C22 C23 C24 C19 -2.0(4) . . . . ?
C28 C23 C24 C19 173.6(3) . . . . ?
C20 C19 C24 C23 1.6(4) . . . . ?
C18 C19 C24 C23 -178.4(3) . . . . ?
C26 N3 C25 N4 -0.4(3) . . . . ?
Cd1 N3 C25 N4 -175.98(17) 2_556 . . . ?
C27 N4 C25 N3 0.6(3) . . . . ?
C28 N4 C25 N3 175.4(2) . . . . ?
C25 N3 C26 C27 -0.1(3) . . . . ?
Cd1 N3 C26 C27 175.80(19) 2_556 . . . ?
N3 C26 C27 N4 0.4(3) . . . . ?
C25 N4 C27 C26 -0.6(3) . . . . ?
C28 N4 C27 C26 -175.2(2) . . . . ?
C25 N4 C28 C23 124.6(3) . . . . ?
C27 N4 C28 C23 -61.7(4) . . . . ?
C24 C23 C28 N4 160.7(2) . . . . ?
C22 C23 C28 N4 -23.9(4) . . . . ?
