#------------------------------------------------------------------------------
#$Date: 2015-12-19 09:37:33 +0200 (Sat, 19 Dec 2015) $
#$Revision: 171628 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223567.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_7223567
loop_
_publ_author_name
'Han, Shan-Shan'
'Shi, Lu-Lu'
'Li, Ke'
'Zhao, Shan'
'Li, Bao-Long'
'Wu, Bing'
_publ_section_title
;
 Syntheses, structures and luminescence of a series of coordination
 polymers constructed with 4-substituted 1,2,4-triazole and biscarboxylate
 co-ligands
;
_journal_issue                   129
_journal_name_full               'RSC Adv.'
_journal_page_first              107166
_journal_paper_doi               10.1039/C5RA19936K
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C33 H24 Cd2 N8 O14'
_chemical_formula_weight         981.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.020(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.964(4)
_cell_length_b                   16.319(3)
_cell_length_c                   16.578(4)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     3812.6(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24965
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.7964
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8684
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0626
_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)+(0.0740P)²+3.3600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                7291
_reflns_number_total             8684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra19936k2.cif
_cod_data_source_block           cd-btpm-nip
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3812.5(15)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7223567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Cd1 Cd 0.11495(3) 0.70281(2) 0.28863(3) 0.02689(12) Uani 1 1 d .
Cd2 Cd -0.16094(3) 0.72852(2) 0.17752(3) 0.02768(12) Uani 1 1 d .
O1 O -0.0216(3) 0.6216(2) 0.2094(3) 0.0441(11) Uani 1 1 d .
O2 O -0.1737(3) 0.6068(3) 0.1106(3) 0.0475(11) Uani 1 1 d .
O3 O -0.2718(3) 0.3826(3) -0.1357(3) 0.0463(11) Uani 1 1 d .
O4 O -0.1985(3) 0.2694(3) -0.0642(3) 0.0489(12) Uani 1 1 d .
O5 O 0.1502(19) 0.3358(15) 0.0817(18) 0.104(9) Uani 0.60 1 d P
O5' O 0.153(3) 0.3101(19) 0.119(2) 0.085(12) Uani 0.40 1 d P
O6 O 0.2034(4) 0.4276(4) 0.1856(5) 0.091(2) Uani 1 1 d .
O7 O -0.2414(3) 0.6770(3) 0.2531(3) 0.0413(10) Uani 1 1 d .
O8 O -0.2724(4) 0.7037(3) 0.3674(3) 0.0474(12) Uani 1 1 d .
O9 O -0.2058(4) 0.4966(3) 0.6124(3) 0.0527(13) Uani 1 1 d .
O10 O -0.1607(4) 0.3737(3) 0.5869(3) 0.0558(14) Uani 1 1 d .
O11 O -0.0075(5) 0.3493(4) 0.4009(5) 0.096(2) Uani 1 1 d .
O12 O -0.048(2) 0.4269(17) 0.287(2) 0.116(12) Uani 0.60 1 d P
O12' O -0.025(3) 0.446(2) 0.298(3) 0.073(9) Uani 0.40 1 d P
O13 O 0.2123(3) 0.6100(2) 0.2693(3) 0.0367(9) Uani 1 1 d D
H1W H 0.215(5) 0.568(2) 0.305(3) 0.044 Uiso 1 1 d D
H2W H 0.235(4) 0.589(3) 0.234(3) 0.044 Uiso 1 1 d D
O14 O 0.1984(10) 0.3315(6) 0.3744(9) 0.101(4) Uani 0.60 1 d P
O15 O 0.2990(10) 0.1825(11) 0.1534(12) 0.097(6) Uani 0.40 1 d P
N1 N 0.0298(3) 0.7820(3) 0.1576(3) 0.0314(10) Uani 1 1 d .
N2 N -0.0688(4) 0.7827(3) 0.1122(4) 0.0357(11) Uani 1 1 d .
N3 N -0.0174(3) 0.8487(3) 0.0291(3) 0.0299(10) Uani 1 1 d .
N4 N 0.0357(3) 0.7686(3) -0.6390(3) 0.0332(11) Uani 1 1 d .
N5 N -0.0614(3) 0.7760(3) -0.6804(3) 0.0301(10) Uani 1 1 d .
N6 N -0.0038(3) 0.8295(3) -0.5448(3) 0.0334(11) Uani 1 1 d .
N7 N 0.1392(5) 0.3862(4) 0.1306(6) 0.071(2) Uani 1 1 d .
N8 N -0.0443(5) 0.4111(4) 0.3576(5) 0.0661(19) Uani 1 1 d .
C1 C -0.0069(5) 1.0288(4) -0.2620(4) 0.0423(15) Uani 1 1 d .
H1A H 0.0493 1.0642 -0.2364 0.051 Uiso 1 1 calc R
H1B H -0.0630 1.0640 -0.2914 0.051 Uiso 1 1 calc R
C2 C -0.0109(5) 0.9819(3) -0.1852(4) 0.0336(13) Uani 1 1 d .
C3 C -0.0914(5) 0.9782(4) -0.1764(5) 0.0502(17) Uani 1 1 d .
H3A H -0.1459 1.0059 -0.2190 0.060 Uiso 1 1 calc R
C4 C -0.0954(5) 0.9346(4) -0.1061(5) 0.0487(17) Uani 1 1 d .
H4A H -0.1514 0.9332 -0.1008 0.058 Uiso 1 1 calc R
C5 C -0.0158(4) 0.8938(3) -0.0449(4) 0.0328(12) Uani 1 1 d .
C6 C 0.0666(5) 0.8964(5) -0.0519(5) 0.0542(19) Uani 1 1 d .
H6A H 0.1210 0.8686 -0.0092 0.065 Uiso 1 1 calc R
C7 C 0.0684(5) 0.9401(5) -0.1222(5) 0.0530(18) Uani 1 1 d .
H7A H 0.1246 0.9417 -0.1274 0.064 Uiso 1 1 calc R
C8 C -0.0029(5) 0.9732(3) -0.3332(4) 0.0345(13) Uani 1 1 d .
C9 C -0.0777(5) 0.9204(4) -0.3842(5) 0.0533(19) Uani 1 1 d .
H9A H -0.1297 0.9180 -0.3723 0.064 Uiso 1 1 calc R
C10 C -0.0773(5) 0.8719(4) -0.4513(5) 0.0522(18) Uani 1 1 d .
H10A H -0.1286 0.8368 -0.4853 0.063 Uiso 1 1 calc R
C11 C -0.0002(4) 0.8751(3) -0.4685(4) 0.0331(12) Uani 1 1 d .
C12 C 0.0754(5) 0.9251(4) -0.4173(5) 0.0452(16) Uani 1 1 d .
H12A H 0.1279 0.9270 -0.4285 0.054 Uiso 1 1 calc R
C13 C 0.0740(5) 0.9727(4) -0.3492(5) 0.0445(15) Uani 1 1 d .
H13A H 0.1268 1.0055 -0.3129 0.053 Uiso 1 1 calc R
C14 C 0.0588(4) 0.8225(3) 0.1066(4) 0.0332(12) Uani 1 1 d .
H14A H 0.1225 0.8319 0.1216 0.040 Uiso 1 1 calc R
C15 C -0.0949(4) 0.8217(4) 0.0365(4) 0.0389(14) Uani 1 1 d .
H15A H -0.1583 0.8304 -0.0077 0.047 Uiso 1 1 calc R
C16 C 0.0694(5) 0.8004(4) -0.5575(4) 0.0380(14) Uani 1 1 d .
H16A H 0.1340 0.8028 -0.5142 0.046 Uiso 1 1 calc R
C17 C -0.0823(4) 0.8120(3) -0.6221(4) 0.0347(13) Uani 1 1 d .
H17A H -0.1443 0.8242 -0.6330 0.042 Uiso 1 1 calc R
C18 C -0.0677(4) 0.5092(3) 0.1035(4) 0.0333(13) Uani 1 1 d .
C19 C -0.1416(4) 0.4675(3) 0.0338(4) 0.0331(12) Uani 1 1 d .
H19A H -0.2040 0.4874 0.0096 0.040 Uiso 1 1 calc R
C20 C -0.1229(4) 0.3953(3) -0.0004(4) 0.0332(12) Uani 1 1 d .
C21 C -0.0319(5) 0.3677(4) 0.0325(5) 0.0434(15) Uani 1 1 d .
H21A H -0.0192 0.3188 0.0104 0.052 Uiso 1 1 calc R
C22 C 0.0413(4) 0.4128(4) 0.0989(5) 0.0434(15) Uani 1 1 d .
C23 C 0.0245(5) 0.4823(4) 0.1362(5) 0.0405(14) Uani 1 1 d .
H23A H 0.0750 0.5108 0.1831 0.049 Uiso 1 1 calc R
C24 C -0.0888(5) 0.5848(3) 0.1441(5) 0.0375(14) Uani 1 1 d .
C25 C -0.2037(4) 0.3463(4) -0.0721(4) 0.0344(13) Uani 1 1 d .
C26 C -0.1894(4) 0.5821(3) 0.3764(4) 0.0344(13) Uani 1 1 d .
C27 C -0.1994(4) 0.5558(3) 0.4516(4) 0.0375(14) Uani 1 1 d .
H27A H -0.2314 0.5892 0.4746 0.045 Uiso 1 1 calc R
C28 C -0.1625(5) 0.4808(4) 0.4931(4) 0.0402(14) Uani 1 1 d .
C29 C -0.1114(5) 0.4341(4) 0.4608(5) 0.0438(15) Uani 1 1 d .
H29A H -0.0846 0.3839 0.4886 0.053 Uiso 1 1 calc R
C30 C -0.1004(5) 0.4617(4) 0.3891(5) 0.0425(15) Uani 1 1 d .
C31 C -0.1385(5) 0.5344(4) 0.3450(5) 0.0422(15) Uani 1 1 d .
H31A H -0.1303 0.5515 0.2950 0.051 Uiso 1 1 calc R
C32 C -0.2371(4) 0.6608(3) 0.3282(4) 0.0341(12) Uani 1 1 d .
C33 C -0.1774(5) 0.4492(4) 0.5712(5) 0.0418(15) 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
O10 Cd1 O8 91.03(19) 3_566 4_675
O10 Cd1 O13 79.10(16) 3_566 .
O8 Cd1 O13 96.84(16) 4_675 .
O10 Cd1 N1 165.45(18) 3_566 .
O8 Cd1 N1 97.00(18) 4_675 .
O13 Cd1 N1 111.77(16) . .
O10 Cd1 O1 90.92(18) 3_566 .
O8 Cd1 O1 169.69(16) 4_675 .
O13 Cd1 O1 93.47(15) . .
N1 Cd1 O1 79.08(16) . .
O10 Cd1 N4 78.74(17) 3_566 1_556
O8 Cd1 N4 82.56(17) 4_675 1_556
O13 Cd1 N4 157.81(16) . 1_556
N1 Cd1 N4 90.25(16) . 1_556
O1 Cd1 N4 87.89(16) . 1_556
O2 Cd2 O4 91.53(17) . 2_455
O2 Cd2 N5 132.33(17) . 1_556
O4 Cd2 N5 134.69(17) 2_455 1_556
O2 Cd2 O7 90.07(16) . .
O4 Cd2 O7 88.31(16) 2_455 .
N5 Cd2 O7 81.92(16) 1_556 .
O2 Cd2 N2 92.09(17) . .
O4 Cd2 N2 95.60(17) 2_455 .
N5 Cd2 N2 93.70(18) 1_556 .
O7 Cd2 N2 175.48(17) . .
C24 O1 Cd1 159.7(4) . .
C24 O2 Cd2 102.0(4) . .
C25 O4 Cd2 102.6(4) . 2_445
C32 O7 Cd2 146.0(4) . .
C32 O8 Cd1 120.6(4) . 4_575
C33 O10 Cd1 133.3(4) . 3_566
Cd1 O13 H1W 103(3) . .
Cd1 O13 H2W 149(4) . .
H1W O13 H2W 104(3) . .
C14 N1 N2 107.4(5) . .
C14 N1 Cd1 130.4(4) . .
N2 N1 Cd1 121.6(3) . .
C15 N2 N1 107.2(5) . .
C15 N2 Cd2 130.1(4) . .
N1 N2 Cd2 122.5(3) . .
C14 N3 C15 105.0(5) . .
C14 N3 C5 126.8(5) . .
C15 N3 C5 128.1(5) . .
C16 N4 N5 107.6(5) . .
C16 N4 Cd1 130.2(4) . 1_554
N5 N4 Cd1 122.1(3) . 1_554
C17 N5 N4 106.9(5) . .
C17 N5 Cd2 128.7(4) . 1_554
N4 N5 Cd2 124.3(3) . 1_554
C17 N6 C16 105.2(5) . .
C17 N6 C11 125.7(5) . .
C16 N6 C11 128.9(5) . .
O6 N7 O5 122.8(15) . .
O6 N7 O5' 120.6(16) . .
O6 N7 C22 119.2(6) . .
O5 N7 C22 115.1(14) . .
O5' N7 C22 117.4(17) . .
O12 N8 O11 123.7(15) . .
O11 N8 O12' 126.2(16) . .
O12 N8 C30 118.3(14) . .
O11 N8 C30 117.3(7) . .
O12' N8 C30 115.1(17) . .
C2 C1 C8 112.8(5) . .
C2 C1 H1A 109.0 . .
C8 C1 H1A 109.0 . .
C2 C1 H1B 109.0 . .
C8 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
C3 C2 C7 118.1(6) . .
C3 C2 C1 121.9(6) . .
C7 C2 C1 120.0(6) . .
C2 C3 C4 121.9(6) . .
C2 C3 H3A 119.0 . .
C4 C3 H3A 119.0 . .
C5 C4 C3 118.6(6) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C4 C5 C6 120.9(6) . .
C4 C5 N3 119.8(5) . .
C6 C5 N3 119.2(5) . .
C5 C6 C7 119.2(6) . .
C5 C6 H6A 120.4 . .
C7 C6 H6A 120.4 . .
C6 C7 C2 121.2(6) . .
C6 C7 H7A 119.4 . .
C2 C7 H7A 119.4 . .
C13 C8 C9 118.0(6) . .
C13 C8 C1 121.6(6) . .
C9 C8 C1 120.4(6) . .
C10 C9 C8 121.5(6) . .
C10 C9 H9A 119.3 . .
C8 C9 H9A 119.3 . .
C9 C10 C11 119.2(6) . .
C9 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
C12 C11 C10 120.2(6) . .
C12 C11 N6 120.7(5) . .
C10 C11 N6 119.0(5) . .
C11 C12 C13 119.5(6) . .
C11 C12 H12A 120.2 . .
C13 C12 H12A 120.2 . .
C8 C13 C12 121.5(6) . .
C8 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
N1 C14 N3 109.7(5) . .
N1 C14 H14A 125.2 . .
N3 C14 H14A 125.2 . .
N2 C15 N3 110.7(5) . .
N2 C15 H15A 124.7 . .
N3 C15 H15A 124.7 . .
N4 C16 N6 109.3(5) . .
N4 C16 H16A 125.3 . .
N6 C16 H16A 125.3 . .
N5 C17 N6 110.9(5) . .
N5 C17 H17A 124.5 . .
N6 C17 H17A 124.5 . .
C23 C18 C19 120.3(5) . .
C23 C18 C24 120.3(5) . .
C19 C18 C24 119.5(6) . .
C18 C19 C20 119.6(6) . .
C18 C19 H19A 120.2 . .
C20 C19 H19A 120.2 . .
C21 C20 C19 120.3(6) . .
C21 C20 C25 119.7(5) . .
C19 C20 C25 120.0(5) . .
C20 C21 C22 119.1(5) . .
C20 C21 H21A 120.4 . .
C22 C21 H21A 120.4 . .
C23 C22 C21 121.7(6) . .
C23 C22 N7 119.0(6) . .
C21 C22 N7 119.3(6) . .
C22 C23 C18 118.9(6) . .
C22 C23 H23A 120.5 . .
C18 C23 H23A 120.5 . .
O2 C24 O1 123.5(5) . .
O2 C24 C18 117.2(6) . .
O1 C24 C18 119.3(6) . .
O3 C25 O4 123.1(5) . .
O3 C25 C20 119.7(5) . .
O4 C25 C20 117.1(6) . .
C31 C26 C27 119.6(5) . .
C31 C26 C32 120.9(5) . .
C27 C26 C32 119.4(5) . .
C28 C27 C26 120.7(5) . .
C28 C27 H27A 119.6 . .
C26 C27 H27A 119.6 . .
C27 C28 C29 118.7(6) . .
C27 C28 C33 121.5(6) . .
C29 C28 C33 119.8(5) . .
C30 C29 C28 119.7(6) . .
C30 C29 H29A 120.2 . .
C28 C29 H29A 120.2 . .
C29 C30 C31 122.9(6) . .
C29 C30 N8 118.2(6) . .
C31 C30 N8 118.9(6) . .
C30 C31 C26 118.3(6) . .
C30 C31 H31A 120.8 . .
C26 C31 H31A 120.8 . .
O7 C32 O8 125.0(5) . .
O7 C32 C26 119.2(5) . .
O8 C32 C26 115.8(5) . .
O9 C33 O10 126.0(6) . .
O9 C33 C28 120.0(5) . .
O10 C33 C28 114.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O10 2.222(4) 3_566
Cd1 O8 2.250(4) 4_675
Cd1 O13 2.298(4) .
Cd1 N1 2.337(5) .
Cd1 O1 2.354(4) .
Cd1 N4 2.371(5) 1_556
Cd2 O2 2.238(4) .
Cd2 O4 2.246(5) 2_455
Cd2 N5 2.271(5) 1_556
Cd2 O7 2.333(4) .
Cd2 N2 2.369(5) .
O1 C24 1.262(7) .
O2 C24 1.251(7) .
O3 C25 1.252(7) .
O4 C25 1.260(7) .
O4 Cd2 2.246(5) 2_445
O5 N7 1.22(3) .
O5' N7 1.29(3) .
O6 N7 1.210(8) .
O7 C32 1.242(7) .
O8 C32 1.255(7) .
O8 Cd1 2.250(4) 4_575
O9 C33 1.251(7) .
O10 C33 1.261(7) .
O10 Cd1 2.222(4) 3_566
O11 N8 1.217(8) .
O12 N8 1.17(3) .
O12' N8 1.30(4) .
O13 H1W 0.892(19) .
O13 H2W 0.888(19) .
N1 C14 1.316(7) .
N1 N2 1.389(7) .
N2 C15 1.290(7) .
N3 C14 1.358(7) .
N3 C15 1.370(7) .
N3 C5 1.442(7) .
N4 C16 1.304(8) .
N4 N5 1.374(6) .
N4 Cd1 2.371(5) 1_554
N5 C17 1.302(7) .
N5 Cd2 2.271(5) 1_554
N6 C17 1.337(7) .
N6 C16 1.367(7) .
N6 C11 1.444(7) .
N7 C22 1.461(8) .
N8 C30 1.482(8) .
C1 C2 1.512(7) .
C1 C8 1.514(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 C3 1.362(9) .
C2 C7 1.384(9) .
C3 C4 1.391(9) .
C3 H3A 0.9400 .
C4 C5 1.370(9) .
C4 H4A 0.9400 .
C5 C6 1.373(8) .
C6 C7 1.379(8) .
C6 H6A 0.9400 .
C7 H7A 0.9400 .
C8 C13 1.371(8) .
C8 C9 1.391(9) .
C9 C10 1.367(9) .
C9 H9A 0.9400 .
C10 C11 1.390(8) .
C10 H10A 0.9400 .
C11 C12 1.371(8) .
C12 C13 1.380(9) .
C12 H12A 0.9400 .
C13 H13A 0.9400 .
C14 H14A 0.9400 .
C15 H15A 0.9400 .
C16 H16A 0.9400 .
C17 H17A 0.9400 .
C18 C23 1.380(8) .
C18 C19 1.382(8) .
C18 C24 1.516(7) .
C19 C20 1.399(7) .
C19 H19A 0.9400 .
C20 C21 1.366(8) .
C20 C25 1.508(8) .
C21 C22 1.381(8) .
C21 H21A 0.9400 .
C22 C23 1.377(8) .
C23 H23A 0.9400 .
C26 C31 1.390(8) .
C26 C27 1.397(8) .
C26 C32 1.515(8) .
C27 C28 1.392(8) .
C27 H27A 0.9400 .
C28 C29 1.394(8) .
C28 C33 1.512(8) .
C29 C30 1.358(8) .
C29 H29A 0.9400 .
C30 C31 1.376(8) .
C31 H31A 0.9400 .
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
O13 H1W O9 0.892(19) 1.79(2) 2.661(6) 165(5) 3_566
O13 H2W O3 0.888(19) 2.02(3) 2.791(6) 144(4) 3_565
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
O10 Cd1 O1 C24 -146.9(12) 3_566 .
O8 Cd1 O1 C24 112.2(14) 4_675 .
O13 Cd1 O1 C24 -67.8(12) . .
N1 Cd1 O1 C24 43.7(12) . .
N4 Cd1 O1 C24 134.4(12) 1_556 .
O4 Cd2 O2 C24 156.7(4) 2_455 .
N5 Cd2 O2 C24 -35.9(5) 1_556 .
O7 Cd2 O2 C24 -115.0(4) . .
N2 Cd2 O2 C24 61.0(4) . .
O2 Cd2 O7 C32 117.2(7) . .
O4 Cd2 O7 C32 -151.3(7) 2_455 .
N5 Cd2 O7 C32 -15.6(7) 1_556 .
O10 Cd1 N1 C14 174.3(6) 3_566 .
O8 Cd1 N1 C14 51.2(5) 4_675 .
O13 Cd1 N1 C14 -49.0(5) . .
O1 Cd1 N1 C14 -138.4(5) . .
N4 Cd1 N1 C14 133.8(5) 1_556 .
O10 Cd1 N1 N2 -16.0(9) 3_566 .
O8 Cd1 N1 N2 -139.0(4) 4_675 .
O13 Cd1 N1 N2 120.7(4) . .
O1 Cd1 N1 N2 31.3(4) . .
N4 Cd1 N1 N2 -56.5(4) 1_556 .
C14 N1 N2 C15 1.0(6) . .
Cd1 N1 N2 C15 -170.8(4) . .
C14 N1 N2 Cd2 -174.7(4) . .
Cd1 N1 N2 Cd2 13.5(6) . .
O2 Cd2 N2 C15 91.5(6) . .
O4 Cd2 N2 C15 -0.3(6) 2_455 .
N5 Cd2 N2 C15 -135.9(6) 1_556 .
O2 Cd2 N2 N1 -93.9(4) . .
O4 Cd2 N2 N1 174.3(4) 2_455 .
N5 Cd2 N2 N1 38.7(4) 1_556 .
C16 N4 N5 C17 0.0(6) . .
Cd1 N4 N5 C17 177.8(4) 1_554 .
C16 N4 N5 Cd2 -178.2(4) . 1_554
Cd1 N4 N5 Cd2 -0.4(6) 1_554 1_554
O5' O5 N7 O6 97(5) . .
O5' O5 N7 C22 -102(5) . .
O5 O5' N7 O6 -104(4) . .
O5 O5' N7 C22 95(5) . .
C8 C1 C2 C3 -107.9(7) . .
C8 C1 C2 C7 71.2(8) . .
C7 C2 C3 C4 0.5(10) . .
C1 C2 C3 C4 179.6(6) . .
C2 C3 C4 C5 -0.6(11) . .
C3 C4 C5 C6 0.7(11) . .
C3 C4 C5 N3 179.4(6) . .
C14 N3 C5 C4 -162.5(6) . .
C15 N3 C5 C4 18.7(9) . .
C14 N3 C5 C6 16.2(9) . .
C15 N3 C5 C6 -162.6(6) . .
C4 C5 C6 C7 -0.6(11) . .
N3 C5 C6 C7 -179.4(7) . .
C5 C6 C7 C2 0.5(12) . .
C3 C2 C7 C6 -0.4(11) . .
C1 C2 C7 C6 -179.5(7) . .
C2 C1 C8 C13 -116.6(7) . .
C2 C1 C8 C9 62.9(8) . .
C13 C8 C9 C10 -3.0(11) . .
C1 C8 C9 C10 177.5(7) . .
C8 C9 C10 C11 0.4(12) . .
C9 C10 C11 C12 1.4(11) . .
C9 C10 C11 N6 -174.4(7) . .
C17 N6 C11 C12 -146.0(6) . .
C16 N6 C11 C12 28.8(10) . .
C17 N6 C11 C10 29.8(9) . .
C16 N6 C11 C10 -155.3(7) . .
C10 C11 C12 C13 -0.6(10) . .
N6 C11 C12 C13 175.2(6) . .
C9 C8 C13 C12 3.9(10) . .
C1 C8 C13 C12 -176.7(6) . .
C11 C12 C13 C8 -2.1(11) . .
N2 N1 C14 N3 -0.8(6) . .
Cd1 N1 C14 N3 170.1(3) . .
C15 N3 C14 N1 0.3(6) . .
C5 N3 C14 N1 -178.7(5) . .
N1 N2 C15 N3 -0.8(7) . .
Cd2 N2 C15 N3 174.4(4) . .
C14 N3 C15 N2 0.4(7) . .
C5 N3 C15 N2 179.4(5) . .
N5 N4 C16 N6 -0.7(7) . .
Cd1 N4 C16 N6 -178.2(4) 1_554 .
C17 N6 C16 N4 1.0(7) . .
C11 N6 C16 N4 -174.6(5) . .
N4 N5 C17 N6 0.7(7) . .
Cd2 N5 C17 N6 178.8(4) 1_554 .
C16 N6 C17 N5 -1.0(7) . .
C11 N6 C17 N5 174.8(5) . .
C23 C18 C19 C20 3.2(9) . .
C24 C18 C19 C20 -176.6(5) . .
C18 C19 C20 C21 -2.3(9) . .
C18 C19 C20 C25 176.0(5) . .
C19 C20 C21 C22 -1.0(10) . .
C25 C20 C21 C22 -179.3(6) . .
C20 C21 C22 C23 3.6(11) . .
C20 C21 C22 N7 -176.5(7) . .
O6 N7 C22 C23 -3.4(12) . .
O5 N7 C22 C23 -164.7(15) . .
O5' N7 C22 C23 158(2) . .
O6 N7 C22 C21 176.7(8) . .
O5 N7 C22 C21 15.4(17) . .
O5' N7 C22 C21 -22(2) . .
C21 C22 C23 C18 -2.8(10) . .
N7 C22 C23 C18 177.3(7) . .
C19 C18 C23 C22 -0.7(9) . .
C24 C18 C23 C22 179.1(6) . .
Cd2 O2 C24 O1 9.7(7) . .
Cd2 O2 C24 C18 -171.1(4) . .
Cd1 O1 C24 O2 -109.0(12) . .
Cd1 O1 C24 C18 71.8(13) . .
C23 C18 C24 O2 179.1(6) . .
C19 C18 C24 O2 -1.2(8) . .
C23 C18 C24 O1 -1.7(9) . .
C19 C18 C24 O1 178.1(5) . .
Cd2 O4 C25 O3 -5.1(7) 2_445 .
Cd2 O4 C25 C20 175.0(4) 2_445 .
C21 C20 C25 O3 -141.0(6) . .
C19 C20 C25 O3 40.7(8) . .
C21 C20 C25 O4 39.0(8) . .
C19 C20 C25 O4 -139.3(6) . .
C31 C26 C27 C28 -2.8(10) . .
C32 C26 C27 C28 175.1(6) . .
C26 C27 C28 C29 3.1(10) . .
C26 C27 C28 C33 -176.5(6) . .
C27 C28 C29 C30 -1.4(11) . .
C33 C28 C29 C30 178.2(7) . .
C28 C29 C30 C31 -0.5(11) . .
C28 C29 C30 N8 179.0(7) . .
O12 N8 C30 C29 167(2) . .
O11 N8 C30 C29 -3.2(12) . .
O12' N8 C30 C29 -170(2) . .
O12 N8 C30 C31 -13(2) . .
O11 N8 C30 C31 176.3(8) . .
O12' N8 C30 C31 9(2) . .
C29 C30 C31 C26 0.8(11) . .
N8 C30 C31 C26 -178.7(6) . .
C27 C26 C31 C30 0.9(10) . .
C32 C26 C31 C30 -177.0(6) . .
Cd2 O7 C32 O8 102.3(8) . .
Cd2 O7 C32 C26 -80.3(8) . .
Cd1 O8 C32 O7 18.0(9) 4_575 .
Cd1 O8 C32 C26 -159.5(4) 4_575 .
C31 C26 C32 O7 9.7(9) . .
C27 C26 C32 O7 -168.2(6) . .
C31 C26 C32 O8 -172.6(6) . .
C27 C26 C32 O8 9.5(9) . .
Cd1 O10 C33 O9 -28.5(12) 3_566 .
Cd1 O10 C33 C28 153.1(5) 3_566 .
C27 C28 C33 O9 -14.8(11) . .
C29 C28 C33 O9 165.6(7) . .
C27 C28 C33 O10 163.7(7) . .
C29 C28 C33 O10 -15.9(10) . .
