#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208972.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_7208972
loop_
_publ_author_name
'Ma, Li'
'Yu, Naiqian'
'Chen, Susu'
'Deng, Hong'
_publ_section_title
;
 Construction of diverse CdII/ZnII coordination polymers based on
 5-(quinolyl)tetrazolate generated via in situ hydrothermal synthesis
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1352
_journal_paper_doi               10.1039/c2ce26323h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C32 H20 Cd2 N12 O4,0.25(H2O)'
_chemical_formula_sum            'C32 H20.5 Cd2 N12 O4.25'
_chemical_formula_weight         865.92
_chemical_name_systematic
;
?
;
_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                112.547(2)
_cell_angle_beta                 96.925(2)
_cell_angle_gamma                101.903(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3824(13)
_cell_length_b                   13.4516(19)
_cell_length_c                   14.717(2)
_cell_measurement_reflns_used    5790
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.54
_cell_volume                     1637.1(4)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_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            8448
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             853.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0287
_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)+(0.0356P)²+0.5591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                4847
_reflns_number_total             5790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26323h.txt
_cod_data_source_block           4
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208972
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
C1 C 0.7095(4) 0.7220(3) 0.2692(3) 0.0322(8) Uani 1 1 d .
C2 C 0.7408(4) 0.6788(3) 0.3474(3) 0.0392(9) Uani 1 1 d .
C3 C 0.8856(5) 0.6870(4) 0.3881(3) 0.0556(12) Uani 1 1 d .
H3 H 0.9652 0.7181 0.3665 0.067 Uiso 1 1 calc R
C4 C 0.9104(7) 0.6485(5) 0.4611(4) 0.0840(18) Uani 1 1 d .
H4 H 1.0085 0.6543 0.4875 0.101 Uiso 1 1 calc R
C5 C 0.6661(7) 0.5946(6) 0.4553(5) 0.106(2) Uani 1 1 d U
H5 H 0.5884 0.5625 0.4778 0.128 Uiso 1 1 calc R
C6 C 0.6299(6) 0.6299(5) 0.3813(4) 0.0799(18) Uani 1 1 d .
H6 H 0.5305 0.6203 0.3546 0.096 Uiso 1 1 calc R
C7 C 0.3056(5) 0.8026(3) 0.3855(3) 0.0417(10) Uani 1 1 d .
C8 C 0.3013(4) 0.8771(3) 0.4915(3) 0.0372(9) Uani 1 1 d .
C9 C 0.3871(6) 0.8817(4) 0.5746(3) 0.0692(15) Uani 1 1 d .
H9 H 0.4513 0.8363 0.5681 0.083 Uiso 1 1 calc R
C10 C 0.3788(6) 0.9542(4) 0.6691(3) 0.0665(15) Uani 1 1 d .
H10 H 0.4414 0.9576 0.7249 0.080 Uiso 1 1 calc R
C11 C 0.2019(6) 1.0099(4) 0.6031(3) 0.0636(14) Uani 1 1 d .
H11 H 0.1343 1.0528 0.6117 0.076 Uiso 1 1 calc R
C12 C 0.2052(6) 0.9424(4) 0.5067(3) 0.0613(13) Uani 1 1 d .
H12 H 0.1425 0.9411 0.4520 0.074 Uiso 1 1 calc R
C13 C 0.2740(4) 0.4168(3) 0.0103(2) 0.0252(7) Uani 1 1 d .
C14 C 0.1899(4) 0.4470(3) -0.0617(2) 0.0262(7) Uani 1 1 d .
C15 C 0.0356(4) 0.3969(3) -0.0982(2) 0.0291(8) Uani 1 1 d .
H15 H -0.0088 0.3421 -0.0786 0.035 Uiso 1 1 calc R
C16 C 0.0153(4) 0.5009(3) -0.1911(3) 0.0305(8) Uani 1 1 d .
C17 C -0.0718(5) 0.5286(3) -0.2571(3) 0.0425(9) Uani 1 1 d .
H17 H -0.1747 0.4970 -0.2763 0.051 Uiso 1 1 calc R
C18 C -0.0061(5) 0.6021(4) -0.2934(3) 0.0543(12) Uani 1 1 d .
H18 H -0.0647 0.6196 -0.3375 0.065 Uiso 1 1 calc R
C19 C 0.1480(5) 0.6508(4) -0.2647(3) 0.0579(12) Uani 1 1 d .
H19 H 0.1911 0.7001 -0.2904 0.069 Uiso 1 1 calc R
C20 C 0.2358(5) 0.6273(3) -0.2000(3) 0.0464(10) Uani 1 1 d .
H20 H 0.3384 0.6603 -0.1814 0.056 Uiso 1 1 calc R
C21 C 0.1703(4) 0.5518(3) -0.1607(3) 0.0319(8) Uani 1 1 d .
C22 C 0.2568(4) 0.5246(3) -0.0934(3) 0.0305(8) Uani 1 1 d .
H22 H 0.3589 0.5591 -0.0706 0.037 Uiso 1 1 calc R
C23 C 0.7330(4) 1.1452(3) -0.0218(3) 0.0299(8) Uani 1 1 d .
C24 C 0.8235(4) 1.1041(3) 0.0374(3) 0.0298(8) Uani 1 1 d .
C25 C 0.7562(4) 1.0112(3) 0.0539(3) 0.0315(8) Uani 1 1 d .
H25 H 0.6557 0.9753 0.0241 0.038 Uiso 1 1 calc R
C26 C 0.9765(4) 1.0223(3) 0.1532(3) 0.0307(8) Uani 1 1 d .
C27 C 1.0563(4) 0.9807(3) 0.2115(3) 0.0395(9) Uani 1 1 d .
H27 H 1.0083 0.9174 0.2189 0.047 Uiso 1 1 calc R
C28 C 1.2020(5) 1.0322(4) 0.2565(3) 0.0520(11) Uani 1 1 d .
H28 H 1.2537 1.0036 0.2940 0.062 Uiso 1 1 calc R
C29 C 1.2759(5) 1.1283(4) 0.2471(4) 0.0606(13) Uani 1 1 d .
H29 H 1.3752 1.1643 0.2806 0.073 Uiso 1 1 calc R
C30 C 1.2045(4) 1.1702(4) 0.1896(4) 0.0531(12) Uani 1 1 d .
H30 H 1.2557 1.2329 0.1825 0.064 Uiso 1 1 calc R
C31 C 1.0526(4) 1.1176(3) 0.1409(3) 0.0365(9) Uani 1 1 d .
C32 C 0.9718(4) 1.1561(3) 0.0802(3) 0.0366(9) Uani 1 1 d .
H32 H 1.0196 1.2171 0.0693 0.044 Uiso 1 1 calc R
Cd1 Cd 0.31330(3) 0.662517(19) 0.198439(17) 0.02640(8) Uani 1 1 d .
Cd2 Cd 0.69411(3) 0.835970(19) 0.150074(18) 0.02739(8) Uani 1 1 d .
N1 N 0.8031(6) 0.6036(5) 0.4962(4) 0.1070(19) Uani 1 1 d .
N2 N 0.2891(4) 1.0180(3) 0.6850(2) 0.0401(8) Uani 1 1 d .
N3 N -0.0506(3) 0.4228(2) -0.1590(2) 0.0308(7) Uani 1 1 d .
N4 N 0.3299(3) 0.4866(2) 0.1069(2) 0.0295(6) Uani 1 1 d .
N5 N 0.3937(3) 0.4284(2) 0.1495(2) 0.0352(7) Uani 1 1 d .
N6 N 0.3765(3) 0.3292(2) 0.0815(2) 0.0329(7) Uani 1 1 d .
N7 N 0.3014(3) 0.3185(2) -0.0078(2) 0.0301(7) Uani 1 1 d .
N8 N 0.8280(3) 0.9714(2) 0.1096(2) 0.0295(6) Uani 1 1 d .
N9 N 0.5851(3) 1.1119(2) -0.0477(2) 0.0350(7) Uani 1 1 d .
N10 N 0.5483(3) 1.1708(2) -0.0972(2) 0.0322(7) Uani 1 1 d .
N11 N 0.6712(3) 1.2377(2) -0.1002(2) 0.0305(7) Uani 1 1 d .
N12 N 0.7898(3) 1.2229(2) -0.0531(2) 0.0338(7) Uani 1 1 d .
O1 O 0.8202(3) 0.7694(2) 0.24631(18) 0.0350(6) Uani 1 1 d .
O2 O 0.5778(3) 0.7125(2) 0.2303(2) 0.0429(7) Uani 1 1 d .
O3 O 0.2759(5) 0.8313(3) 0.3172(2) 0.0696(10) Uani 1 1 d .
O4 O 0.3361(4) 0.7120(2) 0.3708(2) 0.0551(8) Uani 1 1 d .
O1W O 0.2995(13) 0.6335(9) 0.5256(8) 0.051(3) Uani 0.25 1 d P
H1WA H 0.3078 0.6441 0.4729 0.076 Uiso 0.25 1 d PR
H1WB H 0.2528 0.5652 0.5069 0.076 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
O1 C1 O2 122.1(3) . .
O1 C1 C2 117.0(3) . .
O2 C1 C2 120.9(3) . .
C6 C2 C3 117.0(4) . .
C6 C2 C1 122.4(4) . .
C3 C2 C1 120.6(4) . .
C4 C3 C2 119.1(5) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
N1 C4 C3 124.0(5) . .
N1 C4 H4 118.0 . .
C3 C4 H4 118.0 . .
N1 C5 C6 124.2(5) . .
N1 C5 H5 117.9 . .
C6 C5 H5 117.9 . .
C2 C6 C5 119.6(5) . .
C2 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
O3 C7 O4 122.8(4) . .
O3 C7 C8 119.2(4) . .
O4 C7 C8 117.9(4) . .
C9 C8 C12 117.0(4) . .
C9 C8 C7 123.2(4) . .
C12 C8 C7 119.8(4) . .
C8 C9 C10 119.6(4) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
N2 C10 C9 124.2(4) . .
N2 C10 H10 117.9 . .
C9 C10 H10 117.9 . .
N2 C11 C12 124.0(4) . .
N2 C11 H11 118.0 . .
C12 C11 H11 118.0 . .
C8 C12 C11 119.5(4) . .
C8 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
N4 C13 N7 109.9(3) . .
N4 C13 C14 123.0(3) . .
N7 C13 C14 127.1(3) . .
C22 C14 C15 118.2(3) . .
C22 C14 C13 122.1(3) . .
C15 C14 C13 119.6(3) . .
N3 C15 C14 124.0(3) . .
N3 C15 H15 118.0 . .
C14 C15 H15 118.0 . .
N3 C16 C17 119.9(3) . .
N3 C16 C21 121.0(3) . .
C17 C16 C21 119.1(3) . .
C18 C17 C16 120.3(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.6(4) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C20 C19 C18 120.9(4) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C21 119.6(4) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C16 118.7(3) . .
C22 C21 C20 121.7(3) . .
C16 C21 C20 119.5(3) . .
C14 C22 C21 119.7(3) . .
C14 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
N9 C23 N12 111.9(3) . .
N9 C23 C24 123.9(3) . .
N12 C23 C24 124.1(3) . .
C32 C24 C25 118.2(3) . .
C32 C24 C23 122.0(3) . .
C25 C24 C23 119.7(3) . .
N8 C25 C24 123.6(3) . .
N8 C25 H25 118.2 . .
C24 C25 H25 118.2 . .
N8 C26 C27 120.2(3) . .
N8 C26 C31 120.8(3) . .
C27 C26 C31 119.0(3) . .
C28 C27 C26 120.4(4) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 120.7(4) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C30 C29 C28 121.0(4) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 119.6(4) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
C32 C31 C30 122.7(3) . .
C32 C31 C26 118.1(3) . .
C30 C31 C26 119.2(3) . .
C24 C32 C31 120.2(3) . .
C24 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
N4 Cd1 N11 109.27(10) . 2_675
N4 Cd1 O4 114.97(10) . .
N11 Cd1 O4 134.17(10) 2_675 .
N4 Cd1 O2 84.46(10) . .
N11 Cd1 O2 85.50(9) 2_675 .
O4 Cd1 O2 87.36(10) . .
N4 Cd1 N3 85.38(10) . 2_565
N11 Cd1 N3 101.44(10) 2_675 2_565
O4 Cd1 N3 93.53(10) . 2_565
O2 Cd1 N3 169.16(9) . 2_565
N4 Cd1 O3 168.14(10) . .
N11 Cd1 O3 82.12(10) 2_675 .
O4 Cd1 O3 54.82(10) . .
O2 Cd1 O3 100.13(12) . .
N3 Cd1 O3 89.14(12) 2_565 .
O1 Cd2 N10 137.19(9) . 2_675
O1 Cd2 N8 118.63(9) . .
N10 Cd2 N8 103.23(10) 2_675 .
O1 Cd2 N7 88.27(9) . 2_665
N10 Cd2 N7 95.55(10) 2_675 2_665
N8 Cd2 N7 96.99(10) . 2_665
O1 Cd2 N2 81.63(10) . 2_676
N10 Cd2 N2 91.55(11) 2_675 2_676
N8 Cd2 N2 88.36(10) . 2_676
N7 Cd2 N2 169.89(10) 2_665 2_676
O1 Cd2 O2 53.99(8) . .
N10 Cd2 O2 83.24(9) 2_675 .
N8 Cd2 O2 168.39(9) . .
N7 Cd2 O2 91.91(9) 2_665 .
N2 Cd2 O2 81.76(10) 2_676 .
C5 N1 C4 116.0(5) . .
C10 N2 C11 115.7(4) . .
C10 N2 Cd2 122.6(3) . 2_676
C11 N2 Cd2 121.0(3) . 2_676
C15 N3 C16 118.3(3) . .
C15 N3 Cd1 117.5(2) . 2_565
C16 N3 Cd1 124.2(2) . 2_565
C13 N4 N5 106.0(3) . .
C13 N4 Cd1 131.2(2) . .
N5 N4 Cd1 122.6(2) . .
N6 N5 N4 108.8(3) . .
N5 N6 N7 109.6(3) . .
C13 N7 N6 105.7(3) . .
C13 N7 Cd2 136.0(2) . 2_665
N6 N7 Cd2 116.1(2) . 2_665
C25 N8 C26 119.0(3) . .
C25 N8 Cd2 119.3(2) . .
C26 N8 Cd2 121.0(2) . .
C23 N9 N10 104.7(3) . .
N11 N10 N9 109.4(3) . .
N11 N10 Cd2 128.0(2) . 2_675
N9 N10 Cd2 122.2(2) . 2_675
N10 N11 N12 109.3(3) . .
N10 N11 Cd1 126.3(2) . 2_675
N12 N11 Cd1 123.3(2) . 2_675
N11 N12 C23 104.6(3) . .
C1 O1 Cd2 97.5(2) . .
C1 O2 Cd1 158.6(2) . .
C1 O2 Cd2 85.9(2) . .
Cd1 O2 Cd2 115.28(10) . .
C7 O3 Cd1 89.8(2) . .
C7 O4 Cd1 92.5(2) . .
H1WA O1W H1WB 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.255(4) .
C1 O2 1.256(4) .
C1 C2 1.500(5) .
C2 C6 1.363(6) .
C2 C3 1.382(6) .
C3 C4 1.376(6) .
C3 H3 0.9300 .
C4 N1 1.326(7) .
C4 H4 0.9300 .
C5 N1 1.313(7) .
C5 C6 1.379(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O3 1.229(5) .
C7 O4 1.253(5) .
C7 C8 1.507(5) .
C8 C9 1.354(6) .
C8 C12 1.364(6) .
C9 C10 1.382(6) .
C9 H9 0.9300 .
C10 N2 1.300(5) .
C10 H10 0.9300 .
C11 N2 1.327(5) .
C11 C12 1.368(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 N4 1.331(4) .
C13 N7 1.331(4) .
C13 C14 1.473(5) .
C14 C22 1.369(5) .
C14 C15 1.404(5) .
C15 N3 1.325(4) .
C15 H15 0.9300 .
C16 N3 1.376(4) .
C16 C17 1.401(5) .
C16 C21 1.408(5) .
C17 C18 1.369(6) .
C17 H17 0.9300 .
C18 C19 1.396(6) .
C18 H18 0.9300 .
C19 C20 1.355(6) .
C19 H19 0.9300 .
C20 C21 1.421(5) .
C20 H20 0.9300 .
C21 C22 1.408(5) .
C22 H22 0.9300 .
C23 N9 1.326(4) .
C23 N12 1.338(4) .
C23 C24 1.473(5) .
C24 C32 1.368(5) .
C24 C25 1.402(5) .
C25 N8 1.329(4) .
C25 H25 0.9300 .
C26 N8 1.369(4) .
C26 C27 1.414(5) .
C26 C31 1.420(5) .
C27 C28 1.351(5) .
C27 H27 0.9300 .
C28 C29 1.400(6) .
C28 H28 0.9300 .
C29 C30 1.367(6) .
C29 H29 0.9300 .
C30 C31 1.413(5) .
C30 H30 0.9300 .
C31 C32 1.411(5) .
C32 H32 0.9300 .
Cd1 N4 2.280(3) .
Cd1 N11 2.317(3) 2_675
Cd1 O4 2.332(3) .
Cd1 O2 2.371(3) .
Cd1 N3 2.388(3) 2_565
Cd1 O3 2.401(3) .
Cd2 O1 2.284(2) .
Cd2 N10 2.285(3) 2_675
Cd2 N8 2.306(3) .
Cd2 N7 2.329(3) 2_665
Cd2 N2 2.429(3) 2_676
Cd2 O2 2.533(3) .
N2 Cd2 2.429(3) 2_676
N3 Cd1 2.388(3) 2_565
N4 N5 1.358(4) .
N5 N6 1.287(4) .
N6 N7 1.355(4) .
N7 Cd2 2.329(3) 2_665
N9 N10 1.332(4) .
N10 N11 1.325(4) .
N10 Cd2 2.285(3) 2_675
N11 N12 1.330(4) .
N11 Cd1 2.317(3) 2_675
O1W H1WA 0.8499 .
O1W H1WB 0.8501 .
