#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508424.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_4508424
loop_
_publ_author_name
'Yang, Yan'
'Du, Peng'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A Series of Coordination Polymers Constructed by Flexible 4-Substituted
 Bis(1,2,4-triazole) Ligands and Polycarboxylate Anions: Syntheses,
 Structures, and Photoluminescent Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4781
_journal_paper_doi               10.1021/cg400934z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C28 H18 Cd2 N6 O10, H2O'
_chemical_formula_sum            'C28 H20 Cd2 N6 O11'
_chemical_formula_weight         841.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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
_cell_angle_beta                 103.479(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6724(6)
_cell_length_b                   7.5085(2)
_cell_length_c                   21.7973(8)
_cell_measurement_reflns_used    4411
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1763
_cell_measurement_theta_min      3.2717
_cell_volume                     2812.69(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10763
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.7418
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0304
_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)+(0.0246P)²+1.3082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                4329
_reflns_number_total             5116
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg400934z_si_002.cif
_cod_data_source_block           Compound-3
_cod_original_cell_volume        2812.68(16)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4508424
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Cd1 Cd 0.504306(13) 0.02958(3) 0.180712(11) 0.01989(8) Uani 1 1 d .
Cd2 Cd 0.493213(13) -0.51414(3) 0.260170(12) 0.02114(8) Uani 1 1 d .
C1 C 0.3944(2) -0.1388(5) -0.00304(18) 0.0380(10) Uani 1 1 d .
H1 H 0.3970 -0.1915 -0.0411 0.046 Uiso 1 1 calc R
C2 C 0.3512(2) -0.0086(5) 0.06891(17) 0.0324(9) Uani 1 1 d .
H2 H 0.3188 0.0466 0.0912 0.039 Uiso 1 1 calc R
C3 C 0.2516(2) -0.0705(5) -0.03206(17) 0.0340(9) Uani 1 1 d .
C4 C 0.1865(2) -0.1081(6) -0.00871(19) 0.0426(10) Uani 1 1 d .
C5 C 0.1141(3) -0.1060(6) -0.0501(2) 0.0543(12) Uani 1 1 d .
H5 H 0.0697 -0.1291 -0.0355 0.065 Uiso 1 1 calc R
C6 C 0.1075(3) -0.0694(6) -0.1136(2) 0.0518(12) Uani 1 1 d .
H6 H 0.0587 -0.0686 -0.1412 0.062 Uiso 1 1 calc R
C7 C 0.1722(3) -0.0346(6) -0.1357(2) 0.0492(11) Uani 1 1 d .
H7 H 0.1671 -0.0111 -0.1784 0.059 Uiso 1 1 calc R
C8 C 0.2447(3) -0.0340(5) -0.09534(19) 0.0402(10) Uani 1 1 d .
H8 H 0.2886 -0.0094 -0.1104 0.048 Uiso 1 1 calc R
C9 C 0.1466(3) -0.2381(9) 0.0815(2) 0.0748(17) Uani 1 1 d .
H9A H 0.1005 -0.2675 0.0492 0.090 Uiso 1 1 calc R
H9B H 0.1307 -0.1686 0.1139 0.090 Uiso 1 1 calc R
C10 C 0.1860(3) -0.4039(8) 0.1094(2) 0.0711(16) Uani 1 1 d .
H10A H 0.2378 -0.3757 0.1340 0.085 Uiso 1 1 calc R
H10B H 0.1570 -0.4571 0.1374 0.085 Uiso 1 1 calc R
C11 C 0.2580(3) -0.5393(6) 0.0389(2) 0.0492(11) Uani 1 1 d .
C12 C 0.2477(2) -0.5791(5) -0.02477(18) 0.0369(9) Uani 1 1 d .
C13 C 0.3113(3) -0.6129(6) -0.0495(2) 0.0495(11) Uani 1 1 d .
H13 H 0.3040 -0.6419 -0.0920 0.059 Uiso 1 1 calc R
C14 C 0.3861(3) -0.6039(7) -0.0115(3) 0.0634(13) Uani 1 1 d .
H14 H 0.4292 -0.6266 -0.0279 0.076 Uiso 1 1 calc R
C15 C 0.3952(3) -0.5605(6) 0.0515(3) 0.0632(14) Uani 1 1 d .
H15 H 0.4451 -0.5522 0.0772 0.076 Uiso 1 1 calc R
C16 C 0.3333(3) -0.5297(6) 0.0764(2) 0.0576(13) Uani 1 1 d .
H16 H 0.3410 -0.5019 0.1190 0.069 Uiso 1 1 calc R
C17 C 0.1493(2) -0.5248(5) -0.12467(19) 0.0359(9) Uani 1 1 d .
H17 H 0.1827 -0.4702 -0.1461 0.043 Uiso 1 1 calc R
C18 C 0.1037(3) -0.6510(6) -0.05355(19) 0.0460(11) Uani 1 1 d .
H18 H 0.0999 -0.7013 -0.0154 0.055 Uiso 1 1 calc R
C19 C 0.68103(17) -0.3948(4) 0.22405(15) 0.0180(7) Uani 1 1 d .
C20 C 0.68188(17) -0.5813(4) 0.22335(15) 0.0169(7) Uani 1 1 d .
C21 C 0.7500 -0.6704(6) 0.2500 0.0189(10) Uani 1 2 d S
H21 H 0.7500 -0.7943 0.2500 0.023 Uiso 1 2 calc SR
C22 C 0.7500 -0.3056(6) 0.2500 0.0194(10) Uani 1 2 d S
H22 H 0.7500 -0.1818 0.2500 0.023 Uiso 1 2 calc SR
C23 C 0.60750(19) -0.2899(4) 0.20011(15) 0.0207(7) Uani 1 1 d .
C24 C 0.61171(18) -0.6951(4) 0.19703(16) 0.0185(7) Uani 1 1 d .
C25 C 0.31861(18) -0.9010(4) 0.25045(15) 0.0195(7) Uani 1 1 d .
C26 C 0.31843(18) -1.0877(4) 0.24928(15) 0.0195(7) Uani 1 1 d .
C27 C 0.2500 -1.1760(6) 0.2500 0.0180(10) Uani 1 2 d S
H27 H 0.2500 -1.2999 0.2500 0.022 Uiso 1 2 calc SR
C28 C 0.2500 -0.8114(6) 0.2500 0.0245(11) Uani 1 2 d S
H28 H 0.2500 -0.6875 0.2500 0.029 Uiso 1 2 calc SR
C29 C 0.38858(18) -0.7876(4) 0.25122(17) 0.0214(7) Uani 1 1 d .
C30 C 0.39146(19) -1.1904(4) 0.24930(15) 0.0209(7) Uani 1 1 d .
N1 N 0.42511(17) -0.0355(4) 0.09065(14) 0.0285(7) Uani 1 1 d .
N2 N 0.45350(18) -0.1202(4) 0.04458(15) 0.0386(8) Uani 1 1 d .
N3 N 0.32771(18) -0.0716(4) 0.00958(14) 0.0308(7) Uani 1 1 d .
N4 N 0.17070(19) -0.5851(4) -0.06539(14) 0.0343(7) Uani 1 1 d .
N5 N 0.07543(19) -0.5526(4) -0.14840(15) 0.0341(7) Uani 1 1 d .
N6 N 0.0454(2) -0.6343(5) -0.10255(16) 0.0451(9) Uani 1 1 d .
O1 O 0.19968(18) -0.1370(5) 0.05453(14) 0.0739(11) Uani 1 1 d .
O2 O 0.1914(2) -0.5281(6) 0.06059(16) 0.0839(13) Uani 1 1 d .
O3 O 0.61467(13) -0.1250(3) 0.19533(12) 0.0333(6) Uani 1 1 d .
O4 O 0.54339(12) -0.3716(3) 0.18732(11) 0.0238(5) Uani 1 1 d .
O6 O 0.59672(14) -0.7489(3) 0.14282(11) 0.0314(6) Uani 1 1 d .
O5 O 0.57418(12) -0.7455(3) 0.23824(10) 0.0226(5) Uani 1 1 d .
O7 O 0.40687(13) -0.7556(3) 0.19982(11) 0.0255(5) Uani 1 1 d .
O8 O 0.42157(13) -0.7180(3) 0.30271(11) 0.0292(6) Uani 1 1 d .
O9 O 0.45479(12) -1.1085(3) 0.25583(11) 0.0246(5) Uani 1 1 d .
O10 O 0.38432(14) -1.3568(3) 0.24392(13) 0.0362(7) Uani 1 1 d .
O1W O 0.4212(4) -0.8277(11) 0.4224(3) 0.196(3) 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
N1 Cd1 O3 111.60(10) . .
N1 Cd1 O9 105.73(10) . 1_565
O3 Cd1 O9 97.49(8) . 1_565
N1 Cd1 O5 144.03(9) . 1_565
O3 Cd1 O5 87.90(8) . 1_565
O9 Cd1 O5 100.99(8) 1_565 1_565
N1 Cd1 O7 88.38(9) . 1_565
O3 Cd1 O7 159.99(9) . 1_565
O9 Cd1 O7 77.04(7) 1_565 1_565
O5 Cd1 O7 74.53(7) 1_565 1_565
N1 Cd1 O6 100.15(9) . 1_565
O3 Cd1 O6 77.56(8) . 1_565
O9 Cd1 O6 153.56(8) 1_565 1_565
O5 Cd1 O6 53.28(7) 1_565 1_565
O7 Cd1 O6 98.65(7) 1_565 1_565
O10 Cd2 N5 112.55(11) 1_565 4_646
O10 Cd2 O4 95.95(8) 1_565 .
N5 Cd2 O4 103.92(10) 4_646 .
O10 Cd2 O8 83.15(8) 1_565 .
N5 Cd2 O8 95.38(10) 4_646 .
O4 Cd2 O8 159.34(8) . .
O10 Cd2 O5 154.40(9) 1_565 .
N5 Cd2 O5 92.67(10) 4_646 .
O4 Cd2 O5 81.45(7) . .
O8 Cd2 O5 90.48(8) . .
O10 Cd2 O7 84.43(8) 1_565 .
N5 Cd2 O7 144.35(9) 4_646 .
O4 Cd2 O7 105.17(8) . .
O8 Cd2 O7 54.17(8) . .
O5 Cd2 O7 71.89(7) . .
O10 Cd2 C29 80.88(8) 1_565 .
N5 Cd2 C29 121.32(11) 4_646 .
O4 Cd2 C29 132.35(10) . .
O8 Cd2 C29 27.04(9) . .
O5 Cd2 C29 82.26(8) . .
O7 Cd2 C29 27.29(8) . .
N2 C1 N3 111.7(3) . .
N2 C1 H1 124.1 . .
N3 C1 H1 124.1 . .
N1 C2 N3 110.7(3) . .
N1 C2 H2 124.6 . .
N3 C2 H2 124.6 . .
C8 C3 C4 121.0(4) . .
C8 C3 N3 119.0(4) . .
C4 C3 N3 120.0(3) . .
O1 C4 C5 125.2(4) . .
O1 C4 C3 116.2(4) . .
C5 C4 C3 118.5(4) . .
C4 C5 C6 120.1(4) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C7 C6 C5 120.5(4) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 120.4(4) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C3 119.4(4) . .
C7 C8 H8 120.3 . .
C3 C8 H8 120.3 . .
O1 C9 C10 108.7(4) . .
O1 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
O1 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
O2 C10 C9 110.3(4) . .
O2 C10 H10A 109.6 . .
C9 C10 H10A 109.6 . .
O2 C10 H10B 109.6 . .
C9 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
O2 C11 C12 115.9(4) . .
O2 C11 C16 125.1(4) . .
C12 C11 C16 118.8(5) . .
C13 C12 C11 120.2(4) . .
C13 C12 N4 119.5(4) . .
C11 C12 N4 120.3(4) . .
C12 C13 C14 120.4(4) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 118.6(5) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C16 C15 C14 121.5(5) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C11 120.6(5) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
N5 C17 N4 111.2(4) . .
N5 C17 H17 124.4 . .
N4 C17 H17 124.4 . .
N6 C18 N4 111.4(3) . .
N6 C18 H18 124.3 . .
N4 C18 H18 124.3 . .
C22 C19 C20 118.4(3) . .
C22 C19 C23 119.6(3) . .
C20 C19 C23 122.0(3) . .
C21 C20 C19 119.4(3) . .
C21 C20 C24 116.4(3) . .
C19 C20 C24 124.2(3) . .
C20 C21 C20 122.0(4) 2_655 .
C20 C21 H21 119.0 2_655 .
C20 C21 H21 119.0 . .
C19 C22 C19 122.4(4) 2_655 .
C19 C22 H22 118.8 2_655 .
C19 C22 H22 118.8 . .
O3 C23 O4 124.5(3) . .
O3 C23 C19 116.8(3) . .
O4 C23 C19 118.8(3) . .
O6 C24 O5 123.2(3) . .
O6 C24 C20 122.1(3) . .
O5 C24 C20 114.3(3) . .
C28 C25 C26 119.2(3) . .
C28 C25 C29 116.3(3) . .
C26 C25 C29 124.6(3) . .
C27 C26 C25 118.5(3) . .
C27 C26 C30 120.5(3) . .
C25 C26 C30 121.0(3) . .
C26 C27 C26 122.7(4) . 2
C26 C27 H27 118.7 . .
C26 C27 H27 118.7 2 .
C25 C28 C25 121.8(4) 2 .
C25 C28 H28 119.1 2 .
C25 C28 H28 119.1 . .
O8 C29 O7 123.7(3) . .
O8 C29 C25 117.3(3) . .
O7 C29 C25 118.7(3) . .
O8 C29 Cd2 57.17(16) . .
O7 C29 Cd2 67.14(17) . .
C25 C29 Cd2 165.6(2) . .
O9 C30 O10 124.4(3) . .
O9 C30 C26 119.4(3) . .
O10 C30 C26 116.2(3) . .
C2 N1 N2 108.2(3) . .
C2 N1 Cd1 132.3(3) . .
N2 N1 Cd1 119.5(2) . .
C1 N2 N1 105.7(3) . .
C2 N3 C1 103.6(3) . .
C2 N3 C3 129.6(3) . .
C1 N3 C3 126.8(3) . .
C17 N4 C18 104.1(3) . .
C17 N4 C12 126.6(3) . .
C18 N4 C12 129.3(3) . .
C17 N5 N6 107.6(3) . .
C17 N5 Cd2 134.5(3) . 4_545
N6 N5 Cd2 117.8(2) . 4_545
C18 N6 N5 105.8(3) . .
C4 O1 C9 121.7(4) . .
C11 O2 C10 120.5(4) . .
C23 O3 Cd1 115.2(2) . .
C23 O4 Cd2 123.7(2) . .
C24 O6 Cd1 85.08(18) . 1_545
C24 O5 Cd1 97.71(19) . 1_545
C24 O5 Cd2 110.96(18) . .
Cd1 O5 Cd2 112.20(9) 1_545 .
C29 O7 Cd1 111.09(19) . 1_545
C29 O7 Cd2 85.58(19) . .
Cd1 O7 Cd2 101.32(8) 1_545 .
C29 O8 Cd2 95.79(19) . .
C30 O9 Cd1 128.5(2) . 1_545
C30 O10 Cd2 116.7(2) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.184(3) .
Cd1 O3 2.228(2) .
Cd1 O9 2.278(2) 1_565
Cd1 O5 2.286(2) 1_565
Cd1 O7 2.465(2) 1_565
Cd1 O6 2.597(2) 1_565
Cd2 O10 2.215(2) 1_565
Cd2 N5 2.232(3) 4_646
Cd2 O4 2.261(2) .
Cd2 O8 2.314(2) .
Cd2 O5 2.369(2) .
Cd2 O7 2.532(2) .
Cd2 C29 2.739(3) .
C1 N2 1.297(5) .
C1 N3 1.368(5) .
C1 H1 0.9300 .
C2 N1 1.298(5) .
C2 N3 1.348(5) .
C2 H2 0.9300 .
C3 C8 1.383(5) .
C3 C4 1.392(5) .
C3 N3 1.436(5) .
C4 O1 1.361(5) .
C4 C5 1.384(6) .
C5 C6 1.387(6) .
C5 H5 0.9300 .
C6 C7 1.365(6) .
C6 H6 0.9300 .
C7 C8 1.375(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 O1 1.436(5) .
C9 C10 1.486(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O2 1.434(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O2 1.368(6) .
C11 C12 1.389(6) .
C11 C16 1.392(6) .
C12 C13 1.378(6) .
C12 N4 1.441(5) .
C13 C14 1.390(6) .
C13 H13 0.9300 .
C14 C15 1.382(7) .
C14 H14 0.9300 .
C15 C16 1.350(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 N5 1.304(5) .
C17 N4 1.338(5) .
C17 H17 0.9300 .
C18 N6 1.305(5) .
C18 N4 1.363(5) .
C18 H18 0.9300 .
C19 C22 1.390(4) .
C19 C20 1.400(4) .
C19 C23 1.505(4) .
C20 C21 1.381(4) .
C20 C24 1.505(4) .
C21 C20 1.381(4) 2_655
C21 H21 0.9300 .
C22 C19 1.390(4) 2_655
C22 H22 0.9300 .
C23 O3 1.252(4) .
C23 O4 1.261(4) .
C24 O6 1.218(4) .
C24 O5 1.291(4) .
C25 C28 1.385(4) .
C25 C26 1.402(4) .
C25 C29 1.498(4) .
C26 C27 1.382(4) .
C26 C30 1.503(4) .
C27 C26 1.382(4) 2
C27 H27 0.9300 .
C28 C25 1.385(4) 2
C28 H28 0.9300 .
C29 O8 1.252(4) .
C29 O7 1.260(4) .
C30 O9 1.256(4) .
C30 O10 1.259(4) .
N1 N2 1.378(4) .
N5 N6 1.380(4) .
N5 Cd2 2.232(3) 4_545
O6 Cd1 2.597(2) 1_545
O5 Cd1 2.286(2) 1_545
O7 Cd1 2.465(2) 1_545
O9 Cd1 2.278(2) 1_545
O10 Cd2 2.215(2) 1_545
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_4
C8 C3 C4 O1 -178.2(4) . .
N3 C3 C4 O1 2.7(6) . .
C8 C3 C4 C5 -0.9(6) . .
N3 C3 C4 C5 -180.0(4) . .
O1 C4 C5 C6 177.9(4) . .
C3 C4 C5 C6 0.9(7) . .
C4 C5 C6 C7 -0.3(7) . .
C5 C6 C7 C8 -0.5(7) . .
C6 C7 C8 C3 0.5(6) . .
C4 C3 C8 C7 0.2(6) . .
N3 C3 C8 C7 179.3(4) . .
O1 C9 C10 O2 -74.7(5) . .
O2 C11 C12 C13 -172.7(4) . .
C16 C11 C12 C13 1.7(6) . .
O2 C11 C12 N4 7.3(6) . .
C16 C11 C12 N4 -178.2(4) . .
C11 C12 C13 C14 -1.4(7) . .
N4 C12 C13 C14 178.6(4) . .
C12 C13 C14 C15 0.0(7) . .
C13 C14 C15 C16 1.0(8) . .
C14 C15 C16 C11 -0.6(7) . .
O2 C11 C16 C15 173.2(5) . .
C12 C11 C16 C15 -0.7(7) . .
C22 C19 C20 C21 2.0(4) . .
C23 C19 C20 C21 -175.5(2) . .
C22 C19 C20 C24 179.8(2) . .
C23 C19 C20 C24 2.3(5) . .
C19 C20 C21 C20 -1.02(19) . 2_655
C24 C20 C21 C20 -179.0(3) . 2_655
C20 C19 C22 C19 -1.00(19) . 2_655
C23 C19 C22 C19 176.5(3) . 2_655
C22 C19 C23 O3 11.4(4) . .
C20 C19 C23 O3 -171.1(3) . .
C22 C19 C23 O4 -167.4(2) . .
C20 C19 C23 O4 10.1(4) . .
C21 C20 C24 O6 -88.7(4) . .
C19 C20 C24 O6 93.5(4) . .
C21 C20 C24 O5 84.4(3) . .
C19 C20 C24 O5 -93.4(4) . .
C28 C25 C26 C27 -2.3(4) . .
C29 C25 C26 C27 178.7(3) . .
C28 C25 C26 C30 179.6(2) . .
C29 C25 C26 C30 0.6(5) . .
C25 C26 C27 C26 1.1(2) . 2
C30 C26 C27 C26 179.3(3) . 2
C26 C25 C28 C25 1.2(2) . 2
C29 C25 C28 C25 -179.7(3) . 2
C28 C25 C29 O8 77.3(4) . .
C26 C25 C29 O8 -103.6(4) . .
C28 C25 C29 O7 -96.9(3) . .
C26 C25 C29 O7 82.2(4) . .
C28 C25 C29 Cd2 13.7(11) . .
C26 C25 C29 Cd2 -167.2(8) . .
O10 Cd2 C29 O8 -92.8(2) 1_565 .
N5 Cd2 C29 O8 18.1(2) 4_646 .
O4 Cd2 C29 O8 177.46(16) . .
O5 Cd2 C29 O8 106.53(19) . .
O7 Cd2 C29 O8 171.6(3) . .
O10 Cd2 C29 O7 95.55(18) 1_565 .
N5 Cd2 C29 O7 -153.53(17) 4_646 .
O4 Cd2 C29 O7 5.8(2) . .
O8 Cd2 C29 O7 -171.6(3) . .
O5 Cd2 C29 O7 -65.11(17) . .
O10 Cd2 C29 C25 -21.5(10) 1_565 .
N5 Cd2 C29 C25 89.4(10) 4_646 .
O4 Cd2 C29 C25 -111.2(10) . .
O8 Cd2 C29 C25 71.3(10) . .
O5 Cd2 C29 C25 177.8(10) . .
O7 Cd2 C29 C25 -117.0(10) . .
C27 C26 C30 O9 -172.0(3) . .
C25 C26 C30 O9 6.1(5) . .
C27 C26 C30 O10 6.5(4) . .
C25 C26 C30 O10 -175.4(3) . .
N3 C2 N1 N2 0.0(4) . .
N3 C2 N1 Cd1 179.3(2) . .
O3 Cd1 N1 C2 163.4(3) . .
O9 Cd1 N1 C2 58.5(3) 1_565 .
O5 Cd1 N1 C2 -78.0(4) 1_565 .
O7 Cd1 N1 C2 -17.6(3) 1_565 .
O6 Cd1 N1 C2 -116.1(3) 1_565 .
O3 Cd1 N1 N2 -17.3(3) . .
O9 Cd1 N1 N2 -122.2(2) 1_565 .
O5 Cd1 N1 N2 101.3(3) 1_565 .
O7 Cd1 N1 N2 161.7(2) 1_565 .
O6 Cd1 N1 N2 63.2(2) 1_565 .
N3 C1 N2 N1 -0.6(4) . .
C2 N1 N2 C1 0.4(4) . .
Cd1 N1 N2 C1 -179.1(2) . .
N1 C2 N3 C1 -0.3(4) . .
N1 C2 N3 C3 179.9(3) . .
N2 C1 N3 C2 0.5(4) . .
N2 C1 N3 C3 -179.7(3) . .
C8 C3 N3 C2 139.7(4) . .
C4 C3 N3 C2 -41.2(6) . .
C8 C3 N3 C1 -40.0(5) . .
C4 C3 N3 C1 139.1(4) . .
N5 C17 N4 C18 -0.8(4) . .
N5 C17 N4 C12 179.3(3) . .
N6 C18 N4 C17 0.8(5) . .
N6 C18 N4 C12 -179.3(4) . .
C13 C12 N4 C17 -39.7(6) . .
C11 C12 N4 C17 140.2(4) . .
C13 C12 N4 C18 140.4(4) . .
C11 C12 N4 C18 -39.6(6) . .
N4 C17 N5 N6 0.6(4) . .
N4 C17 N5 Cd2 176.9(2) . 4_545
N4 C18 N6 N5 -0.5(5) . .
C17 N5 N6 C18 0.0(4) . .
Cd2 N5 N6 C18 -177.1(3) 4_545 .
C5 C4 O1 C9 26.3(8) . .
C3 C4 O1 C9 -156.6(4) . .
C10 C9 O1 C4 114.3(5) . .
C12 C11 O2 C10 -146.1(4) . .
C16 C11 O2 C10 39.9(7) . .
C9 C10 O2 C11 96.6(6) . .
O4 C23 O3 Cd1 11.8(4) . .
C19 C23 O3 Cd1 -166.9(2) . .
N1 Cd1 O3 C23 -64.7(3) . .
O9 Cd1 O3 C23 45.5(3) 1_565 .
O5 Cd1 O3 C23 146.3(2) 1_565 .
O7 Cd1 O3 C23 118.1(3) 1_565 .
O6 Cd1 O3 C23 -160.9(3) 1_565 .
O3 C23 O4 Cd2 -113.8(3) . .
C19 C23 O4 Cd2 64.9(3) . .
O10 Cd2 O4 C23 120.6(2) 1_565 .
N5 Cd2 O4 C23 5.5(2) 4_646 .
O8 Cd2 O4 C23 -153.1(2) . .
O5 Cd2 O4 C23 -85.1(2) . .
O7 Cd2 O4 C23 -153.6(2) . .
C29 Cd2 O4 C23 -156.4(2) . .
O5 C24 O6 Cd1 -8.5(3) . 1_545
C20 C24 O6 Cd1 164.0(3) . 1_545
O6 C24 O5 Cd1 9.7(3) . 1_545
C20 C24 O5 Cd1 -163.3(2) . 1_545
O6 C24 O5 Cd2 -107.7(3) . .
C20 C24 O5 Cd2 79.3(3) . .
O10 Cd2 O5 C24 86.9(3) 1_565 .
N5 Cd2 O5 C24 -102.7(2) 4_646 .
O4 Cd2 O5 C24 0.9(2) . .
O8 Cd2 O5 C24 161.9(2) . .
O7 Cd2 O5 C24 110.1(2) . .
C29 Cd2 O5 C24 136.0(2) . .
O10 Cd2 O5 Cd1 -21.3(2) 1_565 1_545
N5 Cd2 O5 Cd1 149.12(11) 4_646 1_545
O4 Cd2 O5 Cd1 -107.20(10) . 1_545
O8 Cd2 O5 Cd1 53.70(10) . 1_545
O7 Cd2 O5 Cd1 1.92(8) . 1_545
C29 Cd2 O5 Cd1 27.86(11) . 1_545
O8 C29 O7 Cd1 92.0(3) . 1_545
C25 C29 O7 Cd1 -94.2(3) . 1_545
Cd2 C29 O7 Cd1 100.44(13) . 1_545
O8 C29 O7 Cd2 -8.4(3) . .
C25 C29 O7 Cd2 165.3(2) . .
O10 Cd2 O7 C29 -80.89(18) 1_565 .
N5 Cd2 O7 C29 40.8(2) 4_646 .
O4 Cd2 O7 C29 -175.56(17) . .
O8 Cd2 O7 C29 4.67(17) . .
O5 Cd2 O7 C29 108.97(18) . .
O10 Cd2 O7 Cd1 168.47(10) 1_565 1_545
N5 Cd2 O7 Cd1 -69.86(17) 4_646 1_545
O4 Cd2 O7 Cd1 73.80(9) . 1_545
O8 Cd2 O7 Cd1 -105.97(11) . 1_545
O5 Cd2 O7 Cd1 -1.68(7) . 1_545
C29 Cd2 O7 Cd1 -110.64(19) . 1_545
O7 C29 O8 Cd2 9.3(3) . .
C25 C29 O8 Cd2 -164.6(2) . .
O10 Cd2 O8 C29 83.3(2) 1_565 .
N5 Cd2 O8 C29 -164.5(2) 4_646 .
O4 Cd2 O8 C29 -5.3(3) . .
O5 Cd2 O8 C29 -71.80(19) . .
O7 Cd2 O8 C29 -4.71(17) . .
O10 C30 O9 Cd1 97.1(4) . 1_545
C26 C30 O9 Cd1 -84.5(3) . 1_545
O9 C30 O10 Cd2 8.6(5) . 1_545
C26 C30 O10 Cd2 -169.8(2) . 1_545
