#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:02:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179046 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/08/4300897.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_4300897
loop_
_publ_author_name
'Xing-Qiang Lü'
'Ji-Jun Jiang'
'Hans-Conrad zur Loye'
'Bei-Sheng Kang'
'Cheng-Yong Su'
_publ_section_title
;

A Noninterpenetrated 1D Molecular Ladder and 2D Butterfly Network: Effect

of Positional Isomerism of Semirigid Bis(pyridylmethyl)pyromellitic Diimide

Ligands on the Architecture of Their Metal(II) Complexes

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1810
_journal_page_last               1817
_journal_paper_doi               10.1021/ic048634k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '3/2(C22 H14 N4 O4), 2(N O3), (C H Cl3), Cd'
_chemical_formula_sum            'C34 H22 Cd Cl3 N8 O12'
_chemical_formula_weight         953.35
_chemical_name_systematic
; 

 Dinitratosesqui[bis-(N,N'-4-pyridylmethyl)pyromelletic diimide]cadmium(II)

 chloroform solvate

;
_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                95.099(2)
_cell_angle_beta                 106.142(2)
_cell_angle_gamma                99.003(2)
_cell_formula_units_Z            2
_cell_length_a                   11.012(1)
_cell_length_b                   13.190(2)
_cell_length_c                   13.934(2)
_cell_measurement_reflns_used    1011
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     1901.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type
'Bruker SMART 1K area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16303
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.01
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0805P)²+0.3193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                6897
_reflns_number_total             8189
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic048634ksi20040929_064210_1.cif
_cod_data_source_block           Compd-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1901.3(4)
_cod_database_code               4300897
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.51900(2) 0.68193(2) 0.34854(2) 0.0388(1) Uani 1 1 d . . .
Cl1 Cl 0.5387(2) 0.6863(2) 1.0374(1) 0.1086(5) Uani 1 1 d . . .
Cl2 Cl 0.3637(1) 0.6864(1) 0.8439(1) 0.0950(4) Uani 1 1 d . . .
Cl3 Cl 0.3040(2) 0.5317(1) 0.9620(1) 0.1210(6) Uani 1 1 d . . .
O1 O 0.1060(3) 0.9226(2) 0.6929(2) 0.0582(7) Uani 1 1 d . . .
O2 O 0.0318(3) 0.5714(2) 0.6659(2) 0.0623(7) Uani 1 1 d . . .
O3 O 0.0927(2) 0.9503(2) 1.1244(2) 0.0451(5) Uani 1 1 d . . .
O4 O 0.0355(3) 0.5986(2) 1.1008(2) 0.0651(8) Uani 1 1 d . . .
O5 O 0.5394(3) 0.1019(2) 0.2711(2) 0.0626(7) Uani 1 1 d . . .
O6 O 0.2159(2) 0.1300(2) -0.0071(2) 0.0554(6) Uani 1 1 d . . .
O7 O 0.6750(3) 0.6300(2) 0.4942(2) 0.0625(7) Uani 1 1 d . . .
O8 O 0.6614(3) 0.7903(2) 0.5025(2) 0.0642(7) Uani 1 1 d . . .
O9 O 0.8066(3) 0.7403(3) 0.6167(2) 0.0796(9) Uani 1 1 d . . .
O10 O 0.3574(3) 0.7056(2) 0.1926(2) 0.0677(7) Uani 1 1 d . . .
O11 O 0.4776(3) 0.8426(2) 0.2859(2) 0.0654(7) Uani 1 1 d . . .
O12 O 0.3448(3) 0.8535(2) 0.1420(3) 0.080(1) Uani 1 1 d . . .
N1 N 0.3624(3) 0.6952(2) 0.4286(2) 0.0406(6) Uani 1 1 d . . .
N2 N 0.0752(2) 0.7452(2) 0.6554(2) 0.0367(5) Uani 1 1 d . . .
N3 N 0.0587(2) 0.7751(2) 1.1355(2) 0.0352(5) Uani 1 1 d . . .
N4 N -0.2970(3) 0.7124(2) 1.2977(2) 0.0414(6) Uani 1 1 d . . .
N5 N 0.4504(3) 0.5056(2) 0.2926(2) 0.0411(6) Uani 1 1 d . . .
N6 N 0.3618(3) 0.1265(2) 0.1474(2) 0.0457(6) Uani 1 1 d . . .
N7 N 0.7158(3) 0.7198(3) 0.5388(2) 0.0514(7) Uani 1 1 d . . .
N8 N 0.3926(3) 0.8021(2) 0.2056(2) 0.0512(7) Uani 1 1 d . . .
C1 C 0.3544(3) 0.7885(3) 0.4708(3) 0.0470(7) Uani 1 1 d . . .
C2 C 0.2579(3) 0.8057(3) 0.5114(3) 0.0463(7) Uani 1 1 d . . .
C3 C 0.1631(3) 0.7227(2) 0.5106(2) 0.0381(6) Uani 1 1 d . . .
C4 C 0.1729(3) 0.6261(3) 0.4698(2) 0.0448(7) Uani 1 1 d . . .
C5 C 0.2717(3) 0.6154(2) 0.4299(2) 0.0445(7) Uani 1 1 d . . .
C6 C 0.0498(3) 0.7382(3) 0.5464(2) 0.0436(7) Uani 1 1 d . . .
C7 C 0.0884(3) 0.8383(2) 0.7175(2) 0.0368(6) Uani 1 1 d . . .
C8 C 0.0758(3) 0.8095(2) 0.8152(2) 0.0327(6) Uani 1 1 d . . .
C9 C 0.0829(3) 0.8721(2) 0.9023(2) 0.0330(6) Uani 1 1 d . . .
C10 C 0.0699(3) 0.8198(2) 0.9823(2) 0.0310(5) Uani 1 1 d . . .
C11 C 0.0511(3) 0.7124(2) 0.9745(2) 0.0362(6) Uani 1 1 d . . .
C12 C 0.0405(3) 0.6498(2) 0.8869(2) 0.0419(7) Uani 1 1 d . . .
C13 C 0.0547(3) 0.7019(2) 0.8077(2) 0.0369(6) Uani 1 1 d . . .
C14 C 0.0508(3) 0.6600(2) 0.7036(2) 0.0403(7) Uani 1 1 d . . .
C15 C 0.0759(3) 0.8619(2) 1.0868(2) 0.0334(6) Uani 1 1 d . . .
C16 C 0.0463(3) 0.6833(2) 1.0746(2) 0.0422(7) Uani 1 1 d . . .
C17 C 0.0702(3) 0.7798(2) 1.2430(2) 0.0394(6) Uani 1 1 d . . .
C18 C -0.0580(3) 0.7551(2) 1.2620(2) 0.0361(6) Uani 1 1 d . . .
C19 C -0.1244(4) 0.8324(3) 1.2753(3) 0.0534(9) Uani 1 1 d . . .
C20 C -0.2409(4) 0.8089(3) 1.2938(3) 0.0558(9) Uani 1 1 d . . .
C21 C -0.2306(3) 0.6380(2) 1.2857(3) 0.0481(8) Uani 1 1 d . . .
C22 C -0.1136(3) 0.6561(2) 1.2683(3) 0.0447(7) Uani 1 1 d . . .
C23 C 0.5050(3) 0.4361(2) 0.3444(2) 0.0470(7) Uani 1 1 d . . .
C24 C 0.4615(4) 0.3317(3) 0.3199(3) 0.0499(8) Uani 1 1 d . . .
C25 C 0.3542(3) 0.2937(2) 0.2378(2) 0.0418(7) Uani 1 1 d . . .
C26 C 0.3019(4) 0.3650(3) 0.1819(3) 0.0571(9) Uani 1 1 d . . .
C27 C 0.3485(4) 0.4686(3) 0.2122(3) 0.0545(9) Uani 1 1 d . . .
C28 C 0.2994(4) 0.1780(3) 0.2125(3) 0.0533(9) Uani 1 1 d . . .
C29 C 0.4764(3) 0.0907(2) 0.1842(2) 0.0456(7) Uani 1 1 d . . .
C30 C 0.5011(3) 0.0399(2) 0.0930(2) 0.0391(6) Uani 1 1 d . . .
C31 C 0.6017(3) -0.0086(2) 0.0879(2) 0.0423(7) Uani 1 1 d . . .
C32 C 0.4030(3) 0.0489(2) 0.0091(2) 0.0405(6) Uani 1 1 d . . .
C33 C 0.3120(3) 0.1051(2) 0.0428(3) 0.0426(7) Uani 1 1 d . . .
C34 C 0.3793(5) 0.6591(4) 0.9669(4) 0.0739(12) Uani 1 1 d . . .
H1 H 0.4180 0.8448 0.4727 0.056 Uiso 1 1 calc R . .
H2 H 0.2562 0.8721 0.5390 0.056 Uiso 1 1 calc R . .
H4 H 0.1125 0.5682 0.4694 0.054 Uiso 1 1 calc R . .
H5 H 0.2757 0.5495 0.4024 0.053 Uiso 1 1 calc R . .
H6a H 0.0229 0.8012 0.5249 0.052 Uiso 1 1 calc R . .
H6b H -0.0211 0.6809 0.5143 0.052 Uiso 1 1 calc R . .
H9 H 0.0954 0.9440 0.9071 0.040 Uiso 1 1 calc R . .
H12 H 0.0250 0.5778 0.8815 0.050 Uiso 1 1 calc R . .
H17a H 0.1134 0.8488 1.2770 0.047 Uiso 1 1 calc R . .
H17b H 0.1229 0.7312 1.2716 0.047 Uiso 1 1 calc R . .
H19 H -0.0905 0.9007 1.2717 0.064 Uiso 1 1 calc R . .
H20 H -0.2831 0.8628 1.3042 0.067 Uiso 1 1 calc R . .
H21 H -0.2661 0.5702 1.2894 0.058 Uiso 1 1 calc R . .
H22 H -0.0715 0.6014 1.2608 0.054 Uiso 1 1 calc R . .
H23 H 0.5766 0.4600 0.4002 0.056 Uiso 1 1 calc R . .
H24 H 0.5037 0.2863 0.3582 0.060 Uiso 1 1 calc R . .
H26 H 0.2341 0.3429 0.1230 0.068 Uiso 1 1 calc R . .
H27 H 0.3076 0.5154 0.1752 0.065 Uiso 1 1 calc R . .
H28a H 0.3114 0.1474 0.2744 0.064 Uiso 1 1 calc R . .
H28b H 0.2077 0.1674 0.1787 0.064 Uiso 1 1 calc R . .
H31 H 0.6675 -0.0141 0.1448 0.051 Uiso 1 1 calc R . .
H34 H 0.3339 0.7047 0.9976 0.089 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Cd1 N4 163.8(1) . 1_654 yes
N1 Cd1 N5 95.1(1) . . yes
N1 Cd1 O8 83.5(1) . . yes
N1 Cd1 O7 95.7(1) . . yes
N1 Cd1 O10 86.6(1) . . yes
N1 Cd1 O11 87.0(1) . . yes
N4 Cd1 N5 100.2(1) 1_654 . yes
N4 Cd1 O7 80.5(1) 1_654 . yes
N4 Cd1 O8 82.0(1) 1_654 . yes
N4 Cd1 O10 99.6(1) 1_654 . yes
N4 Cd1 O11 85.2(1) 1_654 . yes
N5 Cd1 O7 85.8(1) . . yes
N5 Cd1 O8 136.3(1) . . yes
N5 Cd1 O10 85.7(1) . . yes
N5 Cd1 O11 137.3(1) . . yes
O7 Cd1 O8 51.3(1) . . yes
O7 Cd1 O10 171.3(1) . . yes
O7 Cd1 O11 136.6(1) . . yes
O8 Cd1 O10 137.4(1) . . yes
O8 Cd1 O11 86.3(1) . . yes
O10 Cd1 O11 51.8(1) . . yes
N7 O7 Cd1 94.2(2) . . no
N7 O8 Cd1 96.1(2) . . no
N8 O10 Cd1 94.0(2) . . no
N8 O11 Cd1 96.5(2) . . no
C5 N1 C1 116.5(3) . . no
C5 N1 Cd1 123.8(2) . . no
C1 N1 Cd1 119.5(2) . . no
C14 N2 C7 111.5(2) . . no
C14 N2 C6 123.0(3) . . no
C7 N2 C6 122.9(2) . . no
C16 N3 C15 112.8(2) . . no
C16 N3 C17 122.6(2) . . no
C15 N3 C17 124.2(2) . . no
C20 N4 C21 116.0(3) . . no
C20 N4 Cd1 120.9(2) . 1_456 no
C21 N4 Cd1 122.2(2) . 1_456 no
C23 N5 C27 116.6(3) . . no
C23 N5 Cd1 121.1(2) . . no
C27 N5 Cd1 122.1(2) . . no
C33 N6 C29 112.7(3) . . no
C33 N6 C28 123.9(3) . . no
C29 N6 C28 123.4(3) . . no
O9 N7 O7 121.8(4) . . no
O9 N7 O8 120.1(3) . . no
O7 N7 O8 118.1(3) . . no
O12 N8 O11 122.0(3) . . no
O12 N8 O10 120.5(3) . . no
O11 N8 O10 117.5(3) . . no
N1 C1 C2 123.8(3) . . no
C1 C2 C3 119.1(3) . . no
C4 C3 C2 117.3(3) . . no
C4 C3 C6 121.3(3) . . no
C2 C3 C6 121.3(3) . . no
C5 C4 C3 120.2(3) . . no
N1 C5 C4 123.1(3) . . no
N2 C6 C3 114.1(3) . . no
O1 C7 N2 124.7(3) . . no
O1 C7 C8 128.9(3) . . no
N2 C7 C8 106.4(2) . . no
C9 C8 C13 122.4(3) . . no
C9 C8 C7 129.7(3) . . no
C13 C8 C7 107.9(2) . . no
C8 C9 C10 115.1(2) . . no
C11 C10 C9 122.1(2) . . no
C11 C10 C15 108.3(2) . . no
C9 C10 C15 129.6(2) . . no
C12 C11 C10 122.9(3) . . no
C12 C11 C16 129.5(3) . . no
C10 C11 C16 107.7(2) . . no
C11 C12 C13 115.0(3) . . no
C12 C13 C8 122.5(3) . . no
C12 C13 C14 129.7(3) . . no
C8 C13 C14 107.8(2) . . no
O2 C14 N2 124.7(3) . . no
O2 C14 C13 128.9(3) . . no
N2 C14 C13 106.4(2) . . no
O3 C15 N3 125.5(3) . . no
O3 C15 C10 129.3(3) . . no
N3 C15 C10 105.2(2) . . no
O4 C16 N3 125.0(3) . . no
O4 C16 C11 128.9(3) . . no
N3 C16 C11 106.0(2) . . no
N3 C17 C18 112.5(2) . . no
C19 C18 C22 117.0(3) . . no
C19 C18 C17 120.5(3) . . no
C22 C18 C17 122.5(3) . . no
C20 C19 C18 119.9(3) . . no
N4 C20 C19 123.4(3) . . no
N4 C21 C22 123.6(3) . . no
C21 C22 C18 120.1(3) . . no
N5 C23 C24 123.6(3) . . no
C23 C24 C25 119.6(3) . . no
C26 C25 C24 116.6(3) . . no
C26 C25 C28 122.7(3) . . no
C24 C25 C28 120.6(3) . . no
C27 C26 C25 120.4(3) . . no
N5 C27 C26 122.9(3) . . no
N6 C28 C25 111.4(3) . . no
O5 C29 N6 125.3(3) . . no
O5 C29 C30 129.5(3) . . no
N6 C29 C30 105.2(3) . . no
C31 C30 C32 123.3(3) . . no
C31 C30 C29 128.6(3) . . no
C32 C30 C29 108.2(3) . . no
C30 C31 C32 114.7(3) . 2_655 no
C30 C32 C31 122.1(3) . 2_655 no
C30 C32 C33 108.5(3) . . no
C31 C32 C33 129.4(3) 2_655 . no
O6 C33 N6 125.5(3) . . no
O6 C33 C32 129.0(3) . . no
N6 C33 C32 105.5(3) . . no
Cl1 C34 Cl3 113.8(3) . . no
Cl1 C34 Cl2 110.2(3) . . no
Cl3 C34 Cl2 109.1(3) . . no
N1 C1 H1 118.1 . . no
C2 C1 H1 118.1 . . no
C1 C2 H2 120.5 . . no
C3 C2 H2 120.5 . . no
C5 C4 H4 119.9 . . no
C3 C4 H4 119.9 . . no
N1 C5 H5 118.5 . . no
C4 C5 H5 118.5 . . no
N2 C6 H6a 108.7 . . no
C3 C6 H6a 108.7 . . no
N2 C6 H6b 108.7 . . no
C3 C6 H6b 108.7 . . no
H6a C6 H6b 107.6 . . no
C8 C9 H9 122.5 . . no
C10 C9 H9 122.5 . . no
C11 C12 H12 122.5 . . no
C13 C12 H12 122.5 . . no
N3 C17 H17a 109.1 . . no
C18 C17 H17a 109.1 . . no
N3 C17 H17b 109.1 . . no
C18 C17 H17b 109.1 . . no
H17a C17 H17b 107.8 . . no
C20 C19 H19 120.1 . . no
C18 C19 H19 120.1 . . no
N4 C20 H20 118.3 . . no
C19 C20 H20 118.3 . . no
N4 C21 H21 118.2 . . no
C22 C21 H21 118.2 . . no
C21 C22 H22 120.0 . . no
C18 C22 H22 120.0 . . no
N5 C23 H23 118.2 . . no
C24 C23 H23 118.2 . . no
C23 C24 H24 120.2 . . no
C25 C24 H24 120.2 . . no
C27 C26 H26 119.8 . . no
C25 C26 H26 119.8 . . no
N5 C27 H27 118.5 . . no
C26 C27 H27 118.5 . . no
N6 C28 H28a 109.3 . . no
C25 C28 H28a 109.3 . . no
N6 C28 H28b 109.3 . . no
C25 C28 H28b 109.3 . . no
H28a C28 H28b 108.0 . . no
C30 C31 H31 122.7 . . no
C32 C31 H31 122.7 2_655 . no
Cl1 C34 H34 107.9 . . no
Cl3 C34 H34 107.9 . . no
Cl2 C34 H34 107.9 . . no
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 N1 2.319(3) . yes
Cd1 N4 2.316(3) 1_654 yes
Cd1 N5 2.321(3) . yes
Cd1 O7 2.493(3) . yes
Cd1 O8 2.447(3) . yes
Cd1 O10 2.476(3) . yes
Cd1 O11 2.423(3) . yes
Cl1 C34 1.720(5) . no
Cl2 C34 1.750(5) . no
Cl3 C34 1.740(5) . no
O1 C7 1.195(4) . no
O2 C14 1.198(4) . no
O3 C15 1.199(3) . no
O4 C16 1.204(4) . no
O5 C29 1.199(4) . no
O6 C33 1.205(4) . no
O7 N7 1.241(4) . no
O8 N7 1.253(4) . no
O9 N7 1.229(4) . no
O10 N8 1.253(4) . no
O11 N8 1.252(4) . no
O12 N8 1.217(4) . no
N1 C5 1.338(4) . no
N1 C1 1.343(4) . no
N2 C14 1.388(4) . no
N2 C7 1.401(4) . no
N2 C6 1.457(4) . no
N3 C16 1.380(4) . no
N3 C15 1.396(4) . no
N3 C17 1.464(4) . no
N4 C20 1.337(4) . no
N4 C21 1.338(4) . no
N5 C23 1.331(4) . no
N5 C27 1.336(4) . no
N6 C33 1.392(4) . no
N6 C29 1.396(5) . no
N6 C28 1.463(4) . no
C1 C2 1.374(5) . no
C2 C3 1.387(5) . no
C3 C4 1.380(4) . no
C3 C6 1.502(4) . no
C4 C5 1.372(5) . no
C7 C8 1.483(4) . no
C8 C9 1.382(4) . no
C8 C13 1.392(4) . no
C9 C10 1.391(4) . no
C10 C11 1.390(4) . no
C10 C15 1.492(4) . no
C11 C12 1.377(4) . no
C11 C16 1.491(4) . no
C12 C13 1.383(4) . no
C13 C14 1.492(4) . no
C17 C18 1.499(4) . no
C18 C19 1.373(4) . no
C18 C22 1.374(4) . no
C19 C20 1.373(5) . no
C21 C22 1.364(5) . no
C23 C24 1.364(5) . no
C24 C25 1.385(5) . no
C25 C26 1.369(5) . no
C25 C28 1.521(4) . no
C26 C27 1.365(5) . no
C29 C30 1.495(4) . no
C30 C31 1.378(4) . no
C30 C32 1.383(4) . no
C31 C32 1.392(4) 2_655 no
C32 C31 1.392(4) 2_655 no
C32 C33 1.486(4) . no
C1 H1 0.93 . no
C2 H2 0.93 . no
C4 H4 0.93 . no
C5 H5 0.93 . no
C6 H6a 0.97 . no
C6 H6b 0.97 . no
C9 H9 0.93 . no
C12 H12 0.93 . no
C17 H17a 0.97 . no
C17 H17b 0.97 . no
C19 H19 0.93 . no
C20 H20 0.93 . no
C21 H21 0.93 . no
C22 H22 0.93 . no
C23 H23 0.93 . no
C24 H24 0.93 . no
C26 H26 0.93 . no
C27 H27 0.93 . no
C28 H28a 0.97 . no
C28 H28b 0.97 . no
C31 H31 0.93 . no
C34 H34 0.98 . no
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
N4 Cd1 O7 N7 84.0(2) 1_654 . . . no
N1 Cd1 O7 N7 -80.2(2) . . . . no
N5 Cd1 O7 N7 -174.9(2) . . . . no
O11 Cd1 O7 N7 11.5(3) . . . . no
O8 Cd1 O7 N7 -3.3(2) . . . . no
O10 Cd1 O7 N7 175.2(6) . . . . no
N4 Cd1 O8 N7 -80.9(2) 1_654 . . . no
N1 Cd1 O8 N7 106.0(2) . . . . no
N5 Cd1 O8 N7 15.5(3) . . . . no
O11 Cd1 O8 N7 -166.6(2) . . . . no
O10 Cd1 O8 N7 -176.4(2) . . . . no
O7 Cd1 O8 N7 3.29(17) . . . . no
N4 Cd1 O10 N8 -73.2(2) 1_654 . . . no
N1 Cd1 O10 N8 91.7(2) . . . . no
N5 Cd1 O10 N8 -172.9(2) . . . . no
O11 Cd1 O10 N8 2.80(19) . . . . no
O8 Cd1 O10 N8 15.3(3) . . . . no
O7 Cd1 O10 N8 -163.0(5) . . . . no
N4 Cd1 O11 N8 103.4(2) 1_654 . . . no
N1 Cd1 O11 N8 -90.8(2) . . . . no
N5 Cd1 O11 N8 3.5(3) . . . . no
O8 Cd1 O11 N8 -174.4(2) . . . . no
O10 Cd1 O11 N8 -2.8(2) . . . . no
O7 Cd1 O11 N8 174.1(2) . . . . no
N4 Cd1 N1 C5 -162.3(3) 1_654 . . . no
N5 Cd1 N1 C5 -0.7(3) . . . . no
O11 Cd1 N1 C5 136.6(3) . . . . no
O8 Cd1 N1 C5 -136.8(3) . . . . no
O10 Cd1 N1 C5 84.7(3) . . . . no
O7 Cd1 N1 C5 -86.9(3) . . . . no
N4 Cd1 N1 C1 22.5(5) 1_654 . . . no
N5 Cd1 N1 C1 -176.0(2) . . . . no
O11 Cd1 N1 C1 -38.7(2) . . . . no
O8 Cd1 N1 C1 47.9(2) . . . . no
O10 Cd1 N1 C1 -90.6(2) . . . . no
O7 Cd1 N1 C1 97.8(2) . . . . no
N4 Cd1 N5 C23 78.9(3) 1_654 . . . no
N1 Cd1 N5 C23 -96.0(3) . . . . no
O11 Cd1 N5 C23 172.9(2) . . . . no
O8 Cd1 N5 C23 -10.2(3) . . . . no
O10 Cd1 N5 C23 177.9(3) . . . . no
O7 Cd1 N5 C23 -0.6(3) . . . . no
N4 Cd1 N5 C27 -106.6(3) 1_654 . . . no
N1 Cd1 N5 C27 78.5(3) . . . . no
O11 Cd1 N5 C27 -12.6(3) . . . . no
O8 Cd1 N5 C27 164.3(3) . . . . no
O10 Cd1 N5 C27 -7.6(3) . . . . no
O7 Cd1 N5 C27 173.8(3) . . . . no
Cd1 O7 N7 O9 -174.4(3) . . . . no
Cd1 O7 N7 O8 5.7(3) . . . . no
Cd1 O8 N7 O9 174.3(3) . . . . no
Cd1 O8 N7 O7 -5.9(3) . . . . no
Cd1 O11 N8 O12 -175.4(3) . . . . no
Cd1 O11 N8 O10 4.9(3) . . . . no
Cd1 O10 N8 O12 175.5(3) . . . . no
Cd1 O10 N8 O11 -4.8(3) . . . . no
C5 N1 C1 C2 -2.0(5) . . . . no
Cd1 N1 C1 C2 173.6(3) . . . . no
N1 C1 C2 C3 0.9(5) . . . . no
C1 C2 C3 C4 1.0(5) . . . . no
C1 C2 C3 C6 -175.1(3) . . . . no
C2 C3 C4 C5 -1.6(5) . . . . no
C6 C3 C4 C5 174.5(3) . . . . no
C1 N1 C5 C4 1.3(5) . . . . no
Cd1 N1 C5 C4 -174.1(2) . . . . no
C3 C4 C5 N1 0.5(5) . . . . no
C14 N2 C6 C3 -92.7(4) . . . . no
C7 N2 C6 C3 107.3(3) . . . . no
C4 C3 C6 N2 100.8(3) . . . . no
C2 C3 C6 N2 -83.2(4) . . . . no
C14 N2 C7 O1 -177.7(3) . . . . no
C6 N2 C7 O1 -15.6(5) . . . . no
C14 N2 C7 C8 2.1(3) . . . . no
C6 N2 C7 C8 164.2(3) . . . . no
O1 C7 C8 C9 -1.0(6) . . . . no
N2 C7 C8 C9 179.1(3) . . . . no
O1 C7 C8 C13 179.4(3) . . . . no
N2 C7 C8 C13 -0.5(3) . . . . no
C13 C8 C9 C10 1.2(4) . . . . no
C7 C8 C9 C10 -178.4(3) . . . . no
C8 C9 C10 C11 0.0(4) . . . . no
C8 C9 C10 C15 178.3(3) . . . . no
C9 C10 C11 C12 -1.8(5) . . . . no
C15 C10 C11 C12 179.6(3) . . . . no
C9 C10 C11 C16 177.9(3) . . . . no
C15 C10 C11 C16 -0.7(3) . . . . no
C10 C11 C12 C13 2.3(5) . . . . no
C16 C11 C12 C13 -177.4(3) . . . . no
C11 C12 C13 C8 -1.1(5) . . . . no
C11 C12 C13 C14 179.2(3) . . . . no
C9 C8 C13 C12 -0.6(5) . . . . no
C7 C8 C13 C12 179.1(3) . . . . no
C9 C8 C13 C14 179.2(3) . . . . no
C7 C8 C13 C14 -1.2(3) . . . . no
C7 N2 C14 O2 177.7(3) . . . . no
C6 N2 C14 O2 15.6(5) . . . . no
C7 N2 C14 C13 -2.8(3) . . . . no
C6 N2 C14 C13 -164.9(3) . . . . no
C12 C13 C14 O2 1.6(6) . . . . no
C8 C13 C14 O2 -178.1(4) . . . . no
C12 C13 C14 N2 -177.8(3) . . . . no
C8 C13 C14 N2 2.4(3) . . . . no
C16 N3 C15 O3 -177.6(3) . . . . no
C17 N3 C15 O3 -5.6(5) . . . . no
C16 N3 C15 C10 1.7(3) . . . . no
C17 N3 C15 C10 173.8(2) . . . . no
C11 C10 C15 O3 178.8(3) . . . . no
C9 C10 C15 O3 0.3(5) . . . . no
C11 C10 C15 N3 -0.5(3) . . . . no
C9 C10 C15 N3 -179.0(3) . . . . no
C15 N3 C16 O4 177.1(3) . . . . no
C17 N3 C16 O4 4.9(5) . . . . no
C15 N3 C16 C11 -2.1(3) . . . . no
C17 N3 C16 C11 -174.3(3) . . . . no
C12 C11 C16 O4 2.2(6) . . . . no
C10 C11 C16 O4 -177.4(4) . . . . no
C12 C11 C16 N3 -178.6(3) . . . . no
C10 C11 C16 N3 1.7(3) . . . . no
C16 N3 C17 C18 -83.0(4) . . . . no
C15 N3 C17 C18 105.7(3) . . . . no
N3 C17 C18 C19 -90.3(4) . . . . no
N3 C17 C18 C22 90.7(4) . . . . no
C22 C18 C19 C20 -0.1(5) . . . . no
C17 C18 C19 C20 -179.2(3) . . . . no
C21 N4 C20 C19 2.2(6) . . . . no
Cd1 N4 C20 C19 172.5(3) 1_456 . . . no
C18 C19 C20 N4 -1.6(6) . . . . no
C20 N4 C21 C22 -1.3(5) . . . . no
Cd1 N4 C21 C22 -171.4(3) 1_456 . . . no
N4 C21 C22 C18 -0.2(5) . . . . no
C19 C18 C22 C21 0.9(5) . . . . no
C17 C18 C22 C21 180.0(3) . . . . no
C27 N5 C23 C24 -0.7(5) . . . . no
Cd1 N5 C23 C24 174.1(3) . . . . no
N5 C23 C24 C25 -0.7(5) . . . . no
C23 C24 C25 C26 3.5(5) . . . . no
C23 C24 C25 C28 -176.5(3) . . . . no
C24 C25 C26 C27 -5.2(5) . . . . no
C28 C25 C26 C27 174.9(3) . . . . no
C23 N5 C27 C26 -1.0(5) . . . . no
Cd1 N5 C27 C26 -175.8(3) . . . . no
C25 C26 C27 N5 4.1(6) . . . . no
C33 N6 C28 C25 -96.4(4) . . . . no
C29 N6 C28 C25 85.6(4) . . . . no
C26 C25 C28 N6 92.4(4) . . . . no
C24 C25 C28 N6 -87.5(4) . . . . no
C33 N6 C29 O5 178.0(3) . . . . no
C28 N6 C29 O5 -3.8(5) . . . . no
C33 N6 C29 C30 -0.7(4) . . . . no
C28 N6 C29 C30 177.5(3) . . . . no
O5 C29 C30 C31 1.8(6) . . . . no
N6 C29 C30 C31 -179.5(3) . . . . no
O5 C29 C30 C32 -178.2(4) . . . . no
N6 C29 C30 C32 0.5(3) . . . . no
C32 C30 C31 C32 -0.3(5) . . . 2_655 no
C29 C30 C31 C32 179.8(3) . . . 2_655 no
C31 C30 C32 C31 0.3(5) . . . 2_655 no
C29 C30 C32 C31 -179.8(3) . . . 2_655 no
C31 C30 C32 C33 179.9(3) . . . . no
C29 C30 C32 C33 -0.1(3) . . . . no
C29 N6 C33 O6 -178.2(3) . . . . no
C28 N6 C33 O6 3.6(5) . . . . no
C29 N6 C33 C32 0.6(4) . . . . no
C28 N6 C33 C32 -177.6(3) . . . . no
C30 C32 C33 O6 178.5(3) . . . . no
C31 C32 C33 O6 -1.9(6) 2_655 . . . no
C30 C32 C33 N6 -0.3(3) . . . . no
C31 C32 C33 N6 179.3(3) 2_655 . . . no
