#------------------------------------------------------------------------------
#$Date: 2021-04-01 11:47:05 +0300 (Thu, 01 Apr 2021) $
#$Revision: 263524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561417.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_1561417
loop_
_publ_author_name
'Hu, Dong-Cheng'
'Fan, Yan'
'Si, Chang-Dai'
'Wu, Ya-Jun'
'Dong, Xiu-Yan'
'Yang, Yun-Xia'
'Yao, Xiao-Qiang'
'Liu, Jia-Cheng'
_publ_section_title
;
 A series of Zn/Cd coordination polymers constructed from
 1,4-naphthalenedicarboxylate and N-donor ligands: Syntheses, structures
 and luminescence sensing of Cr3+ in aqueous solutions
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              198
_journal_page_last               204
_journal_paper_doi               10.1016/j.jssc.2016.06.017
_journal_volume                  241
_journal_year                    2016
_chemical_formula_sum            'C68 H58 Cd3 N12 O14'
_chemical_formula_weight         1604.46
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 123.781(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.428(5)
_cell_length_b                   10.1069(16)
_cell_length_c                   25.908(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.51
_cell_volume                     7057.7(19)
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18691
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.8155
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+2.0657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                5561
_reflns_number_total             6222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-241-198.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               1561417
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.22728(9) 0.3158(3) 0.63664(12) 0.0325(6) Uani 1 1 d . . .
C2 C 0.20766(9) 0.4278(3) 0.59132(12) 0.0291(6) Uani 1 1 d . . .
C3 C 0.18802(9) 0.5418(3) 0.60050(11) 0.0294(5) Uani 1 1 d . . .
C4 C 0.16533(10) 0.6383(3) 0.55451(12) 0.0348(6) Uani 1 1 d . . .
H4 H 0.1509 0.7120 0.5599 0.042 Uiso 1 1 calc R . .
C5 C 0.16432(10) 0.6237(3) 0.50085(12) 0.0338(6) Uani 1 1 d . . .
C6 C 0.18453(11) 0.5125(3) 0.49181(13) 0.0427(7) Uani 1 1 d . . .
H6 H 0.1840 0.5036 0.4557 0.051 Uiso 1 1 calc R . .
C7 C 0.20537(12) 0.4153(3) 0.53662(14) 0.0411(7) Uani 1 1 d . . .
H7 H 0.2182 0.3397 0.5299 0.049 Uiso 1 1 calc R . .
C8 C 0.12900(10) 0.8390(3) 0.45656(12) 0.0341(6) Uani 1 1 d . . .
C9 C 0.16103(11) 0.9244(3) 0.50599(13) 0.0439(7) Uani 1 1 d . . .
H9 H 0.1915 0.8935 0.5391 0.053 Uiso 1 1 calc R . .
C10 C 0.14767(12) 1.0497(3) 0.50529(13) 0.0471(8) Uani 1 1 d . . .
H10 H 0.1690 1.1048 0.5384 0.056 Uiso 1 1 calc R . .
C11 C 0.10170(11) 1.1014(3) 0.45539(13) 0.0355(6) Uani 1 1 d . . .
C12 C 0.08565(13) 1.2325(3) 0.45431(16) 0.0501(8) Uani 1 1 d . . .
H12 H 0.1056 1.2883 0.4878 0.060 Uiso 1 1 calc R . .
C13 C 0.04158(13) 1.2781(3) 0.40517(17) 0.0549(9) Uani 1 1 d . . .
H13 H 0.0315 1.3640 0.4054 0.066 Uiso 1 1 calc R . .
C14 C 0.01181(12) 1.1962(3) 0.35475(16) 0.0525(8) Uani 1 1 d . . .
H14 H -0.0180 1.2287 0.3212 0.063 Uiso 1 1 calc R . .
C15 C 0.02512(11) 1.0692(3) 0.35315(14) 0.0409(7) Uani 1 1 d . . .
H15 H 0.0046 1.0166 0.3186 0.049 Uiso 1 1 calc R . .
C16 C 0.07030(9) 1.0172(3) 0.40416(11) 0.0311(6) Uani 1 1 d . . .
C17 C 0.08498(9) 0.8829(3) 0.40637(11) 0.0286(5) Uani 1 1 d . . .
C18 C 0.05345(9) 0.7916(3) 0.35196(11) 0.0308(6) Uani 1 1 d . . .
C19 C 0.19434(13) 0.5700(3) 0.66180(13) 0.0423(7) Uani 1 1 d . . .
C20 C 0.07573(11) 0.4843(3) 0.22317(14) 0.0415(7) Uani 1 1 d . . .
H20 H 0.0688 0.5407 0.1909 0.050 Uiso 1 1 calc R . .
C21 C 0.10809(11) 0.3829(3) 0.24459(14) 0.0407(7) Uani 1 1 d . . .
H21 H 0.1274 0.3569 0.2301 0.049 Uiso 1 1 calc R . .
C22 C 0.07483(11) 0.3930(3) 0.29696(15) 0.0392(7) Uani 1 1 d . . .
H22 H 0.0672 0.3736 0.3259 0.047 Uiso 1 1 calc R . .
C23 C 0.13569(11) 0.2087(3) 0.32818(15) 0.0440(7) Uani 1 1 d . . .
H23A H 0.1298 0.1934 0.3605 0.053 Uiso 1 1 calc R . .
H23B H 0.1709 0.2253 0.3479 0.053 Uiso 1 1 calc R . .
C24 C 0.14967(13) -0.0945(3) 0.65521(16) 0.0512(8) Uani 1 1 d . . .
H24 H 0.1692 -0.1696 0.6727 0.061 Uiso 1 1 calc R . .
C25 C 0.10024(13) -0.0903(4) 0.62659(16) 0.0561(9) Uani 1 1 d . . .
H25 H 0.0795 -0.1607 0.6205 0.067 Uiso 1 1 calc R . .
C26 C 0.12727(10) 0.1058(3) 0.62578(13) 0.0399(7) Uani 1 1 d . . .
H26 H 0.1278 0.1957 0.6186 0.048 Uiso 1 1 calc R . .
C27 C 0.03588(12) 0.0962(4) 0.57770(18) 0.0606(10) Uani 1 1 d . . .
H27A H 0.0361 0.1836 0.5624 0.073 Uiso 1 1 calc R . .
H27B H 0.0277 0.1061 0.6083 0.073 Uiso 1 1 calc R . .
C28 C -0.00325(13) 0.0142(6) 0.52491(18) 0.0831(14) Uani 1 1 d . . .
H28A H -0.0055 -0.0693 0.5416 0.100 Uiso 1 1 calc R . .
H28B H -0.0348 0.0590 0.5072 0.100 Uiso 1 1 calc R . .
C31 C 0.30816(10) -0.1697(3) 0.71962(13) 0.0343(6) Uani 1 1 d . . .
H31 H 0.3082 -0.1953 0.7541 0.041 Uiso 1 1 calc R . .
C32 C 0.36166(12) -0.3542(3) 0.72549(14) 0.0418(7) Uani 1 1 d . . .
H32A H 0.3595 -0.3829 0.7597 0.050 Uiso 1 1 calc R . .
H32B H 0.3960 -0.3324 0.7424 0.050 Uiso 1 1 calc R . .
C33 C 0.34623(11) -0.4675(3) 0.68009(14) 0.0420(7) Uani 1 1 d . . .
H33A H 0.3488 -0.4406 0.6461 0.050 Uiso 1 1 calc R . .
H33B H 0.3119 -0.4906 0.6631 0.050 Uiso 1 1 calc R . .
C34 C 0.37907(13) -0.5869(3) 0.71236(16) 0.0480(8) Uani 1 1 d . . .
H34A H 0.4130 -0.5639 0.7271 0.058 Uiso 1 1 calc R . .
H34B H 0.3783 -0.6081 0.7483 0.058 Uiso 1 1 calc R . .
N2 N 0.33152(8) -0.2349(2) 0.69810(10) 0.0350(5) Uani 1 1 d . . .
C36 C 0.29474(11) -0.0626(3) 0.64027(13) 0.0386(7) Uani 1 1 d . . .
H36 H 0.2831 0.0011 0.6093 0.046 Uiso 1 1 calc R . .
Cd1 Cd 0.0000 0.63764(3) 0.2500 0.03037(9) Uani 1 2 d S . .
Cd2 Cd 0.247136(7) 0.091480(19) 0.703452(8) 0.02947(8) Uani 1 1 d . . .
N1 N 0.28506(8) -0.0643(2) 0.68543(10) 0.0324(5) Uani 1 1 d . . .
C35 C 0.32360(12) -0.1668(3) 0.64715(14) 0.0416(7) Uani 1 1 d . . .
N3 N 0.16692(8) 0.0293(3) 0.65465(10) 0.0390(5) Uani 1 1 d . . .
N4 N 0.08640(9) 0.0372(3) 0.60823(11) 0.0462(6) Uani 1 1 d . . .
N5 N 0.05467(8) 0.4907(2) 0.25673(11) 0.0381(5) Uani 1 1 d . . .
N6 N 0.10721(8) 0.3256(2) 0.29140(11) 0.0357(5) Uani 1 1 d . . .
O1 O 0.21966(10) 0.3136(2) 0.67887(11) 0.0587(6) Uani 1 1 d . . .
O2 O 0.24881(8) 0.2221(2) 0.62913(10) 0.0474(5) Uani 1 1 d . . .
O3 O 0.14204(8) 0.7108(2) 0.45170(8) 0.0447(5) Uani 1 1 d . . .
O4 O 0.02528(9) 0.7106(2) 0.35350(10) 0.0559(6) Uani 1 1 d . . .
O5 O 0.05705(8) 0.8026(2) 0.30686(9) 0.0478(5) Uani 1 1 d . . .
O6 O 0.15847(10) 0.5707(3) 0.66611(12) 0.0664(7) Uani 1 1 d . . .
O7 O 0.26234(11) 0.0993(3) 0.79548(10) 0.0664(8) Uani 1 1 d . . .
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
O1 C1 O2 121.4(3) . .
O1 C1 C2 119.8(2) . .
O2 C1 C2 118.7(2) . .
O1 C1 Cd2 61.12(14) . .
O2 C1 Cd2 60.73(14) . .
C2 C1 Cd2 169.65(19) . .
C7 C2 C3 118.6(2) . .
C7 C2 C1 119.5(2) . .
C3 C2 C1 121.7(2) . .
C4 C3 C2 120.4(2) . .
C4 C3 C19 117.8(2) . .
C2 C3 C19 121.7(2) . .
C5 C4 C3 119.5(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
O3 C5 C4 124.7(3) . .
O3 C5 C6 114.6(2) . .
C4 C5 C6 120.6(2) . .
C7 C6 C5 119.5(3) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C2 121.3(3) . .
C6 C7 H7 119.3 . .
C2 C7 H7 119.3 . .
C17 C8 O3 115.3(2) . .
C17 C8 C9 121.3(3) . .
O3 C8 C9 123.1(2) . .
C10 C9 C8 119.9(3) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 121.9(3) . .
C9 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C10 C11 C16 118.3(3) . .
C10 C11 C12 123.3(3) . .
C16 C11 C12 118.4(3) . .
C13 C12 C11 121.2(3) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C14 119.9(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 121.7(3) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C16 120.1(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 118.7(3) . .
C15 C16 C17 122.5(2) . .
C11 C16 C17 118.8(2) . .
C8 C17 C16 119.7(2) . .
C8 C17 C18 119.8(2) . .
C16 C17 C18 120.4(2) . .
O4 C18 O5 123.0(2) . .
O4 C18 C17 120.0(2) . .
O5 C18 C17 117.0(2) . .
O4 C18 Cd1 64.49(15) . .
O5 C18 Cd1 58.47(14) . .
C17 C18 Cd1 175.50(19) . .
O6 C19 O7 125.0(3) . 4_556
O6 C19 C3 121.0(3) . .
O7 C19 C3 113.9(3) 4_556 .
C21 C20 N5 108.9(3) . .
C21 C20 H20 125.6 . .
N5 C20 H20 125.6 . .
C20 C21 N6 107.1(3) . .
C20 C21 H21 126.5 . .
N6 C21 H21 126.5 . .
N5 C22 N6 112.0(3) . .
N5 C22 H22 124.0 . .
N6 C22 H22 124.0 . .
N6 C23 C34 111.1(2) . 7_546
N6 C23 H23A 109.4 . .
C34 C23 H23A 109.4 7_546 .
N6 C23 H23B 109.4 . .
C34 C23 H23B 109.4 7_546 .
H23A C23 H23B 108.0 . .
C25 C24 N3 109.5(3) . .
C25 C24 H24 125.3 . .
N3 C24 H24 125.3 . .
C24 C25 N4 106.5(3) . .
C24 C25 H25 126.8 . .
N4 C25 H25 126.8 . .
N3 C26 N4 111.1(3) . .
N3 C26 H26 124.5 . .
N4 C26 H26 124.5 . .
N4 C27 C28 112.8(3) . .
N4 C27 H27A 109.0 . .
C28 C27 H27A 109.0 . .
N4 C27 H27B 109.0 . .
C28 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
C28 C28 C27 117.1(4) 5_556 .
C28 C28 H28A 108.0 5_556 .
C27 C28 H28A 108.0 . .
C28 C28 H28B 108.0 5_556 .
C27 C28 H28B 108.0 . .
H28A C28 H28B 107.3 . .
N1 C31 N2 111.1(2) . .
N1 C31 H31 124.5 . .
N2 C31 H31 124.5 . .
N2 C32 C33 113.8(2) . .
N2 C32 H32A 108.8 . .
C33 C32 H32A 108.8 . .
N2 C32 H32B 108.8 . .
C33 C32 H32B 108.8 . .
H32A C32 H32B 107.7 . .
C32 C33 C34 110.3(2) . .
C32 C33 H33A 109.6 . .
C34 C33 H33A 109.6 . .
C32 C33 H33B 109.6 . .
C34 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
C23 C34 C33 114.2(3) 7_546 .
C23 C34 H34A 108.7 7_546 .
C33 C34 H34A 108.7 . .
C23 C34 H34B 108.7 7_546 .
C33 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
C31 N2 C35 107.8(2) . .
C31 N2 C32 125.7(2) . .
C35 N2 C32 126.4(2) . .
C35 C36 N1 110.4(2) . .
C35 C36 H36 124.8 . .
N1 C36 H36 124.8 . .
N5 Cd1 N5 97.14(12) 2 .
N5 Cd1 O5 147.65(8) 2 .
N5 Cd1 O5 96.31(9) . .
N5 Cd1 O5 96.31(9) 2 2
N5 Cd1 O5 147.64(8) . 2
O5 Cd1 O5 87.66(12) . 2
N5 Cd1 O4 93.07(8) 2 .
N5 Cd1 O4 110.26(9) . .
O5 Cd1 O4 54.63(7) . .
O5 Cd1 O4 98.23(8) 2 .
N5 Cd1 O4 110.26(9) 2 2
N5 Cd1 O4 93.07(8) . 2
O5 Cd1 O4 98.23(8) . 2
O5 Cd1 O4 54.63(7) 2 2
O4 Cd1 O4 144.84(11) . 2
N5 Cd1 C18 120.42(8) 2 .
N5 Cd1 C18 104.79(8) . .
O5 Cd1 C18 27.26(7) . .
O5 Cd1 C18 93.37(8) 2 .
O4 Cd1 C18 27.37(7) . .
O4 Cd1 C18 122.71(8) 2 .
N5 Cd1 C18 104.79(8) 2 2
N5 Cd1 C18 120.42(8) . 2
O5 Cd1 C18 93.37(8) . 2
O5 Cd1 C18 27.26(7) 2 2
O4 Cd1 C18 122.71(8) . 2
O4 Cd1 C18 27.37(7) 2 2
C18 Cd1 C18 109.74(11) . 2
O7 Cd2 N1 116.77(8) . .
O7 Cd2 N3 96.52(11) . .
N1 Cd2 N3 106.72(9) . .
O7 Cd2 O2 142.07(10) . .
N1 Cd2 O2 87.59(7) . .
N3 Cd2 O2 103.93(8) . .
O7 Cd2 O1 94.79(8) . .
N1 Cd2 O1 142.35(8) . .
N3 Cd2 O1 88.23(9) . .
O2 Cd2 O1 54.98(7) . .
O7 Cd2 C1 120.33(9) . .
N1 Cd2 C1 115.22(8) . .
N3 Cd2 C1 94.86(8) . .
O2 Cd2 C1 27.63(7) . .
O1 Cd2 C1 27.49(8) . .
C31 N1 C36 105.6(2) . .
C31 N1 Cd2 127.61(18) . .
C36 N1 Cd2 126.35(17) . .
C36 C35 N2 105.1(2) . .
C26 N3 C24 105.4(3) . .
C26 N3 Cd2 127.6(2) . .
C24 N3 Cd2 126.6(2) . .
C26 N4 C25 107.5(3) . .
C26 N4 C27 124.3(3) . .
C25 N4 C27 128.0(3) . .
C22 N5 C20 105.2(2) . .
C22 N5 Cd1 125.5(2) . .
C20 N5 Cd1 129.17(19) . .
C22 N6 C21 106.8(2) . .
C22 N6 C23 126.2(3) . .
C21 N6 C23 127.0(2) . .
C1 O1 Cd2 91.39(17) . .
C1 O2 Cd2 91.64(16) . .
C5 O3 C8 122.8(2) . .
C18 O4 Cd1 88.14(17) . .
C18 O5 Cd1 94.27(16) . .
C19 O7 Cd2 115.2(2) 4_546 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.249(3) .
C1 O2 1.254(3) .
C1 C2 1.495(4) .
C1 Cd2 2.704(3) .
C2 C7 1.383(4) .
C2 C3 1.399(4) .
C3 C4 1.392(4) .
C3 C19 1.511(4) .
C4 C5 1.380(4) .
C4 H4 0.9300 .
C5 O3 1.377(3) .
C5 C6 1.385(4) .
C6 C7 1.378(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C17 1.364(4) .
C8 O3 1.390(3) .
C8 C9 1.409(4) .
C9 C10 1.336(5) .
C9 H9 0.9300 .
C10 C11 1.422(4) .
C10 H10 0.9300 .
C11 C16 1.421(4) .
C11 C12 1.418(4) .
C12 C13 1.361(5) .
C12 H12 0.9300 .
C13 C14 1.386(5) .
C13 H13 0.9300 .
C14 C15 1.362(4) .
C14 H14 0.9300 .
C15 C16 1.420(4) .
C15 H15 0.9300 .
C16 C17 1.429(4) .
C17 C18 1.511(4) .
C18 O4 1.244(3) .
C18 O5 1.242(3) .
C18 Cd1 2.704(3) .
C19 O6 1.229(4) .
C19 O7 1.248(4) 4_556
C20 C21 1.346(4) .
C20 N5 1.374(4) .
C20 H20 0.9300 .
C21 N6 1.358(4) .
C21 H21 0.9300 .
C22 N5 1.316(4) .
C22 N6 1.325(4) .
C22 H22 0.9300 .
C23 N6 1.476(4) .
C23 C34 1.512(4) 7_546
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.341(5) .
C24 N3 1.374(4) .
C24 H24 0.9300 .
C25 N4 1.360(5) .
C25 H25 0.9300 .
C26 N3 1.319(4) .
C26 N4 1.332(4) .
C26 H26 0.9300 .
C27 N4 1.491(4) .
C27 C28 1.496(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C28 1.448(8) 5_556
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C31 N1 1.320(4) .
C31 N2 1.337(3) .
C31 H31 0.9300 .
C32 N2 1.463(3) .
C32 C33 1.514(4) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.516(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C23 1.512(4) 7_546
C34 H34A 0.9700 .
C34 H34B 0.9700 .
N2 C35 1.380(4) .
C36 C35 1.353(4) .
C36 N1 1.370(3) .
C36 H36 0.9300 .
Cd1 N5 2.244(2) 2
Cd1 N5 2.244(2) .
Cd1 O5 2.311(2) .
Cd1 O5 2.311(2) 2
Cd1 O4 2.442(2) .
Cd1 O4 2.442(2) 2
Cd1 C18 2.704(3) 2
Cd2 O7 2.151(2) .
Cd2 N1 2.202(2) .
Cd2 N3 2.259(2) .
Cd2 O2 2.360(2) .
Cd2 O1 2.368(2) .
O7 C19 1.248(4) 4_546
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
O1 C1 C2 C7 -164.4(3) . . . .
O2 C1 C2 C7 11.7(4) . . . .
Cd2 C1 C2 C7 -72.3(11) . . . .
O1 C1 C2 C3 10.8(4) . . . .
O2 C1 C2 C3 -173.1(2) . . . .
Cd2 C1 C2 C3 102.9(11) . . . .
C7 C2 C3 C4 2.0(4) . . . .
C1 C2 C3 C4 -173.2(2) . . . .
C7 C2 C3 C19 -172.9(3) . . . .
C1 C2 C3 C19 11.9(4) . . . .
C2 C3 C4 C5 -3.0(4) . . . .
C19 C3 C4 C5 172.1(3) . . . .
C3 C4 C5 O3 178.5(3) . . . .
C3 C4 C5 C6 1.7(4) . . . .
O3 C5 C6 C7 -176.5(3) . . . .
C4 C5 C6 C7 0.6(5) . . . .
C5 C6 C7 C2 -1.6(5) . . . .
C3 C2 C7 C6 0.3(4) . . . .
C1 C2 C7 C6 175.6(3) . . . .
C17 C8 C9 C10 2.4(5) . . . .
O3 C8 C9 C10 174.7(3) . . . .
C8 C9 C10 C11 -0.5(5) . . . .
C9 C10 C11 C16 -2.2(5) . . . .
C9 C10 C11 C12 177.6(3) . . . .
C10 C11 C12 C13 179.2(3) . . . .
C16 C11 C12 C13 -0.9(5) . . . .
C11 C12 C13 C14 -0.7(5) . . . .
C12 C13 C14 C15 0.9(5) . . . .
C13 C14 C15 C16 0.5(5) . . . .
C14 C15 C16 C11 -2.1(4) . . . .
C14 C15 C16 C17 176.8(3) . . . .
C10 C11 C16 C15 -177.8(3) . . . .
C12 C11 C16 C15 2.3(4) . . . .
C10 C11 C16 C17 3.2(4) . . . .
C12 C11 C16 C17 -176.7(3) . . . .
O3 C8 C17 C16 -174.2(2) . . . .
C9 C8 C17 C16 -1.4(4) . . . .
O3 C8 C17 C18 2.3(4) . . . .
C9 C8 C17 C18 175.2(3) . . . .
C15 C16 C17 C8 179.6(3) . . . .
C11 C16 C17 C8 -1.4(4) . . . .
C15 C16 C17 C18 3.1(4) . . . .
C11 C16 C17 C18 -178.0(2) . . . .
C8 C17 C18 O4 82.7(3) . . . .
C16 C17 C18 O4 -100.7(3) . . . .
C8 C17 C18 O5 -97.7(3) . . . .
C16 C17 C18 O5 78.8(3) . . . .
C8 C17 C18 Cd1 -99(2) . . . .
C16 C17 C18 Cd1 77(2) . . . .
C4 C3 C19 O6 71.4(4) . . . .
C2 C3 C19 O6 -113.7(3) . . . .
C4 C3 C19 O7 -104.6(3) . . . 4_556
C2 C3 C19 O7 70.4(4) . . . 4_556
N5 C20 C21 N6 0.2(3) . . . .
N3 C24 C25 N4 -0.3(4) . . . .
N4 C27 C28 C28 -57.2(7) . . . 5_556
N2 C32 C33 C34 -179.6(3) . . . .
C32 C33 C34 C23 176.0(3) . . . 7_546
N1 C31 N2 C35 0.7(3) . . . .
N1 C31 N2 C32 178.5(3) . . . .
C33 C32 N2 C31 126.5(3) . . . .
C33 C32 N2 C35 -56.1(4) . . . .
O4 C18 Cd1 N5 2.1(2) . . . 2
O5 C18 Cd1 N5 -177.61(16) . . . 2
C17 C18 Cd1 N5 -176(2) . . . 2
O4 C18 Cd1 N5 -105.61(18) . . . .
O5 C18 Cd1 N5 74.70(18) . . . .
C17 C18 Cd1 N5 76(2) . . . .
O4 C18 Cd1 O5 179.7(3) . . . .
C17 C18 Cd1 O5 2(2) . . . .
O4 C18 Cd1 O5 101.43(18) . . . 2
O5 C18 Cd1 O5 -78.3(2) . . . 2
C17 C18 Cd1 O5 -77(2) . . . 2
O5 C18 Cd1 O4 -179.7(3) . . . .
C17 C18 Cd1 O4 -178(100) . . . .
O4 C18 Cd1 O4 150.78(14) . . . 2
O5 C18 Cd1 O4 -28.91(19) . . . 2
C17 C18 Cd1 O4 -27(2) . . . 2
O4 C18 Cd1 C18 123.76(19) . . . 2
O5 C18 Cd1 C18 -55.93(15) . . . 2
C17 C18 Cd1 C18 -54(2) . . . 2
O1 C1 Cd2 O7 -23.8(2) . . . .
O2 C1 Cd2 O7 148.52(18) . . . .
C2 C1 Cd2 O7 -121.7(11) . . . .
O1 C1 Cd2 N1 -172.26(17) . . . .
O2 C1 Cd2 N1 0.04(19) . . . .
C2 C1 Cd2 N1 89.8(11) . . . .
O1 C1 Cd2 N3 76.69(19) . . . .
O2 C1 Cd2 N3 -111.01(17) . . . .
C2 C1 Cd2 N3 -21.2(11) . . . .
O1 C1 Cd2 O2 -172.3(3) . . . .
C2 C1 Cd2 O2 89.8(11) . . . .
O2 C1 Cd2 O1 172.3(3) . . . .
C2 C1 Cd2 O1 -97.9(11) . . . .
N2 C31 N1 C36 -0.5(3) . . . .
N2 C31 N1 Cd2 -173.16(18) . . . .
C35 C36 N1 C31 0.0(3) . . . .
C35 C36 N1 Cd2 172.8(2) . . . .
O7 Cd2 N1 C31 14.8(3) . . . .
N3 Cd2 N1 C31 -91.7(2) . . . .
O2 Cd2 N1 C31 164.5(2) . . . .
O1 Cd2 N1 C31 158.6(2) . . . .
C1 Cd2 N1 C31 164.4(2) . . . .
O7 Cd2 N1 C36 -156.5(2) . . . .
N3 Cd2 N1 C36 97.0(2) . . . .
O2 Cd2 N1 C36 -6.8(2) . . . .
O1 Cd2 N1 C36 -12.7(3) . . . .
C1 Cd2 N1 C36 -6.8(3) . . . .
N1 C36 C35 N2 0.4(4) . . . .
C31 N2 C35 C36 -0.7(3) . . . .
C32 N2 C35 C36 -178.4(3) . . . .
N4 C26 N3 C24 -0.1(3) . . . .
N4 C26 N3 Cd2 -173.25(19) . . . .
C25 C24 N3 C26 0.3(4) . . . .
C25 C24 N3 Cd2 173.5(2) . . . .
O7 Cd2 N3 C26 96.4(2) . . . .
N1 Cd2 N3 C26 -143.0(2) . . . .
O2 Cd2 N3 C26 -51.4(3) . . . .
O1 Cd2 N3 C26 1.8(2) . . . .
C1 Cd2 N3 C26 -24.9(2) . . . .
O7 Cd2 N3 C24 -75.3(3) . . . .
N1 Cd2 N3 C24 45.2(3) . . . .
O2 Cd2 N3 C24 136.9(2) . . . .
O1 Cd2 N3 C24 -169.9(3) . . . .
C1 Cd2 N3 C24 163.4(3) . . . .
N3 C26 N4 C25 -0.1(4) . . . .
N3 C26 N4 C27 176.4(3) . . . .
C24 C25 N4 C26 0.3(4) . . . .
C24 C25 N4 C27 -176.1(3) . . . .
C28 C27 N4 C26 137.3(4) . . . .
C28 C27 N4 C25 -47.0(5) . . . .
N6 C22 N5 C20 0.2(3) . . . .
N6 C22 N5 Cd1 -177.58(18) . . . .
C21 C20 N5 C22 -0.2(3) . . . .
C21 C20 N5 Cd1 177.4(2) . . . .
N5 Cd1 N5 C22 -53.2(2) 2 . . .
O5 Cd1 N5 C22 97.4(2) . . . .
O5 Cd1 N5 C22 -167.0(2) 2 . . .
O4 Cd1 N5 C22 42.8(3) . . . .
O4 Cd1 N5 C22 -164.0(2) 2 . . .
C18 Cd1 N5 C22 71.0(3) . . . .
C18 Cd1 N5 C22 -165.0(2) 2 . . .
N5 Cd1 N5 C20 129.6(3) 2 . . .
O5 Cd1 N5 C20 -79.9(2) . . . .
O5 Cd1 N5 C20 15.7(3) 2 . . .
O4 Cd1 N5 C20 -134.4(2) . . . .
O4 Cd1 N5 C20 18.7(2) 2 . . .
C18 Cd1 N5 C20 -106.3(2) . . . .
C18 Cd1 N5 C20 17.8(3) 2 . . .
N5 C22 N6 C21 -0.1(3) . . . .
N5 C22 N6 C23 -178.7(3) . . . .
C20 C21 N6 C22 0.0(3) . . . .
C20 C21 N6 C23 178.5(3) . . . .
C34 C23 N6 C22 114.9(3) 7_546 . . .
C34 C23 N6 C21 -63.4(4) 7_546 . . .
O2 C1 O1 Cd2 -7.9(3) . . . .
C2 C1 O1 Cd2 168.2(2) . . . .
O7 Cd2 O1 C1 159.56(19) . . . .
N1 Cd2 O1 C1 11.5(3) . . . .
N3 Cd2 O1 C1 -104.05(18) . . . .
O2 Cd2 O1 C1 4.35(16) . . . .
O1 C1 O2 Cd2 7.9(3) . . . .
C2 C1 O2 Cd2 -168.2(2) . . . .
O7 Cd2 O2 C1 -47.2(2) . . . .
N1 Cd2 O2 C1 -179.97(17) . . . .
N3 Cd2 O2 C1 73.40(18) . . . .
O1 Cd2 O2 C1 -4.33(16) . . . .
C4 C5 O3 C8 16.8(4) . . . .
C6 C5 O3 C8 -166.2(3) . . . .
C17 C8 O3 C5 -141.1(3) . . . .
C9 C8 O3 C5 46.2(4) . . . .
O5 C18 O4 Cd1 0.3(3) . . . .
C17 C18 O4 Cd1 179.8(2) . . . .
N5 Cd1 O4 C18 -178.20(17) 2 . . .
N5 Cd1 O4 C18 83.04(18) . . . .
O5 Cd1 O4 C18 -0.17(16) . . . .
O5 Cd1 O4 C18 -81.36(18) 2 . . .
O4 Cd1 O4 C18 -45.50(16) 2 . . .
C18 Cd1 O4 C18 -68.4(2) 2 . . .
O4 C18 O5 Cd1 -0.3(3) . . . .
C17 C18 O5 Cd1 -179.86(19) . . . .
N5 Cd1 O5 C18 3.9(3) 2 . . .
N5 Cd1 O5 C18 -110.23(17) . . . .
O5 Cd1 O5 C18 101.98(18) 2 . . .
O4 Cd1 O5 C18 0.17(16) . . . .
O4 Cd1 O5 C18 155.73(16) 2 . . .
C18 Cd1 O5 C18 128.65(16) 2 . . .
N1 Cd2 O7 C19 35.3(3) . . . 4_546
N3 Cd2 O7 C19 147.8(2) . . . 4_546
O2 Cd2 O7 C19 -89.5(2) . . . 4_546
O1 Cd2 O7 C19 -123.5(2) . . . 4_546
C1 Cd2 O7 C19 -112.7(2) . . . 4_546
