#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506896.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_4506896
loop_
_publ_author_name
'Zhao, Tingting'
'Jing, Xuemin'
'Wang, Jing'
'Wang, Dongmei'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Assembly of Two 3D Porous Metal--Organic Frameworks Based on
 1,2,3-Triazole-4,5-dicarboxylate Exhibiting Novel Coordination Modes
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5456
_journal_paper_doi               10.1021/cg301041n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C8 H12.50 Cd2 K0.50 N6 O13.50'
_chemical_formula_sum            'C8 H12.5 Cd2 K0.5 N6 O13.5'
_chemical_formula_weight         653.09
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.309(4)
_cell_length_b                   23.981(5)
_cell_length_c                   16.055(3)
_cell_measurement_reflns_used    5308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.45
_cell_volume                     8204(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29460
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.6218
_exptl_absorpt_correction_T_min  0.3157
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.244
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0484
_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)+(0.0649P)²+83.5217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                3439
_reflns_number_total             5308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301041n_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Imma
_cod_original_formula_sum        'C8 H12.50 Cd2 K0.50 N6 O13.50'
_cod_database_code               4506896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-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
Cd1 Cd 0.15618(2) 0.388803(19) 0.23461(3) 0.02231(13) Uani 1 1 d .
Cd2 Cd 0.27531(2) 0.404644(19) 0.48297(3) 0.02120(13) Uani 1 1 d .
K1 K 0.16162(17) 0.7500 0.0089(3) 0.0650(9) Uani 1 2 d S
O1 O 0.2285(2) 0.37107(18) 0.3447(3) 0.0235(10) Uani 1 1 d .
O2 O 0.2382(2) 0.31275(19) 0.4507(3) 0.0249(10) Uani 1 1 d .
O3 O 0.1383(2) 0.3705(2) 0.0855(3) 0.0275(11) Uani 1 1 d .
O4 O 0.0676(7) 0.3736(10) -0.0141(9) 0.067(5) Uani 0.50 1 d P
O4' O 0.0672(6) 0.3323(7) 0.0010(9) 0.049(4) Uani 0.50 1 d P
O5 O 0.1344(3) 0.4650(2) 0.3327(3) 0.0310(12) Uani 1 1 d .
O6 O 0.1400(3) 0.5567(2) 0.3510(3) 0.0474(16) Uani 1 1 d .
O7 O 0.2040(3) 0.6487(2) 0.1053(3) 0.0343(13) Uani 1 1 d .
O8 O 0.1485(5) 0.6473(3) 0.2212(4) 0.074(3) Uani 1 1 d .
O9 O 0.1689(3) 0.4258(3) 0.4893(3) 0.0394(13) Uani 1 1 d .
O1W O 0.3404(4) 0.6693(3) 0.1114(4) 0.0652(14) Uani 1 1 d .
O2W O 0.1021(6) 0.7500 0.1729(6) 0.0652(14) Uani 1 2 d S
O3W O 0.0000 0.6741(5) 0.1382(6) 0.0652(14) Uani 1 2 d S
O4W O 0.0000 0.2500 0.2179(19) 0.0652(14) Uani 0.50 4 d SP
O5W O 0.119(2) 0.7500 0.491(2) 0.0652(14) Uani 0.25 2 d SP
O6W O 0.5000 0.4830(9) 0.1202(12) 0.0652(14) Uani 0.50 2 d SP
O7W O 0.0254(19) 0.7500 -0.017(2) 0.0652(14) Uani 0.25 2 d SP
O8W O 0.0395(16) 0.8441(12) 0.3150(17) 0.0652(14) Uani 0.25 1 d P
O9W O 0.0000 0.9894(19) 0.047(3) 0.0652(14) Uani 0.25 2 d SP
O10W O 0.273(3) 0.7500 0.169(3) 0.0652(14) Uani 0.25 2 d SP
O11W O 0.0000 0.7500 0.074(3) 0.0652(14) Uani 0.25 4 d SP
O12W O 0.5000 0.548(4) 0.452(5) 0.0652(14) Uani 0.13 2 d SP
O13W O 0.0000 0.5314(17) 0.159(3) 0.0652(14) Uani 0.25 2 d SP
O14W O 0.0000 0.5713(17) 0.198(2) 0.0652(14) Uani 0.25 2 d SP
O15W O 0.0000 0.5302(18) 0.096(3) 0.0652(14) Uani 0.25 2 d SP
O16W O 0.0000 0.6369(18) 0.157(2) 0.0652(14) Uani 0.25 2 d SP
O17W O 0.0000 0.4100(17) 0.564(2) 0.0652(14) Uani 0.25 2 d SP
O18W O 0.283(4) 0.774(3) 0.171(5) 0.071(5) Uani 0.13 1 d PU
O19W O 0.0000 1.053(2) 0.407(3) 0.071(5) Uani 0.25 2 d SPU
O20W O 0.0000 0.2500 0.270(2) 0.071(5) Uani 0.50 4 d SPU
O21W O 0.0000 -0.198(2) 0.322(3) 0.071(5) Uani 0.25 2 d SPU
O22W O 0.393(3) 0.661(3) 0.122(4) 0.071(5) Uani 0.13 1 d PU
N1 N 0.1640(3) 0.2951(2) 0.2539(3) 0.0226(12) Uani 1 1 d .
N2 N 0.1450(4) 0.2500 0.2109(5) 0.0267(19) Uani 1 2 d S
N3 N 0.0508(3) 0.3863(3) 0.2052(4) 0.0258(12) Uani 1 1 d .
N4 N 0.0000 0.3933(4) 0.2519(5) 0.033(2) Uani 1 2 d S
N5 N 0.1843(3) 0.4713(2) 0.1811(3) 0.0236(12) Uani 1 1 d .
N6 N 0.2039(3) 0.4821(2) 0.1042(3) 0.0253(12) Uani 1 1 d .
N7 N 0.2031(3) 0.5375(2) 0.0938(3) 0.0244(12) Uani 1 1 d .
C1 C 0.1945(3) 0.2788(3) 0.3236(4) 0.0200(13) Uani 1 1 d .
C2 C 0.2219(3) 0.3229(3) 0.3773(4) 0.0200(13) Uani 1 1 d .
C3 C 0.0326(3) 0.3748(3) 0.1265(4) 0.0270(15) Uani 1 1 d .
C4 C 0.0819(4) 0.3649(4) 0.0615(5) 0.043(2) Uani 1 1 d .
C5 C 0.1701(3) 0.5191(3) 0.2212(4) 0.0205(13) Uani 1 1 d .
C6 C 0.1831(3) 0.5619(3) 0.1651(4) 0.0226(14) Uani 1 1 d .
C7 C 0.1460(3) 0.5139(3) 0.3086(4) 0.0255(15) Uani 1 1 d .
C8 C 0.1783(5) 0.6243(3) 0.1647(5) 0.0352(19) 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'
K K 0.2009 0.2494 '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
N5 Cd1 N1 155.0(2) . .
N5 Cd1 N3 101.9(2) . .
N1 Cd1 N3 94.3(2) . .
N5 Cd1 O1 105.63(19) . .
N1 Cd1 O1 71.03(17) . .
N3 Cd1 O1 141.29(19) . .
N5 Cd1 O5 68.81(18) . .
N1 Cd1 O5 131.40(18) . .
N3 Cd1 O5 88.1(2) . .
O1 Cd1 O5 77.25(16) . .
N5 Cd1 O3 79.97(19) . .
N1 Cd1 O3 88.18(18) . .
N3 Cd1 O3 69.18(18) . .
O1 Cd1 O3 142.08(16) . .
O5 Cd1 O3 136.57(17) . .
O3 Cd2 N7 115.1(2) 7_545 6
O3 Cd2 O9 151.73(18) 7_545 .
N7 Cd2 O9 91.7(2) 6 .
O3 Cd2 N6 81.2(2) 7_545 7_545
N7 Cd2 N6 87.0(2) 6 7_545
O9 Cd2 N6 92.1(2) . 7_545
O3 Cd2 O7 93.14(19) 7_545 6
N7 Cd2 O7 69.50(18) 6 6
O9 Cd2 O7 105.2(2) . 6
N6 Cd2 O7 150.8(2) 7_545 6
O3 Cd2 O2 80.41(17) 7_545 .
N7 Cd2 O2 141.87(19) 6 .
O9 Cd2 O2 83.60(19) . .
N6 Cd2 O2 130.90(18) 7_545 .
O7 Cd2 O2 75.29(17) 6 .
O3 Cd2 O1 77.62(16) 7_545 .
N7 Cd2 O1 159.42(18) 6 .
O9 Cd2 O1 74.13(17) . .
N6 Cd2 O1 78.88(17) 7_545 .
O7 Cd2 O1 128.07(16) 6 .
O2 Cd2 O1 52.83(15) . .
O3 Cd2 K1 56.29(14) 7_545 6
N7 Cd2 K1 114.48(15) 6 6
O9 Cd2 K1 122.00(16) . 6
N6 Cd2 K1 137.07(16) 7_545 6
O7 Cd2 K1 49.42(13) 6 6
O2 Cd2 K1 43.55(12) . 6
O1 Cd2 K1 85.94(11) . 6
O2 K1 O2 65.7(2) 16_554 6_554
O2 K1 O4' 98.6(3) 16_554 10_565
O2 K1 O4' 155.3(3) 6_554 10_565
O2 K1 O4' 155.3(3) 16_554 4_565
O2 K1 O4' 98.6(3) 6_554 4_565
O4' K1 O4' 88.7(6) 10_565 4_565
O2 K1 O2W 129.6(2) 16_554 .
O2 K1 O2W 129.6(2) 6_554 .
O4' K1 O2W 75.0(3) 10_565 .
O4' K1 O2W 75.0(3) 4_565 .
O2 K1 O7W 135.5(5) 16_554 .
O2 K1 O7W 135.5(5) 6_554 .
O4' K1 O7W 44.5(3) 10_565 .
O4' K1 O7W 44.5(3) 4_565 .
O2W K1 O7W 72.5(8) . .
O2 K1 O7 60.40(15) 16_554 11_575
O2 K1 O7 112.28(19) 6_554 11_575
O4' K1 O7 71.3(4) 10_565 11_575
O4' K1 O7 143.6(3) 4_565 11_575
O2W K1 O7 70.59(17) . 11_575
O7W K1 O7 111.7(4) . 11_575
O2 K1 O7 112.28(19) 16_554 .
O2 K1 O7 60.40(15) 6_554 .
O4' K1 O7 143.6(3) 10_565 .
O4' K1 O7 71.3(4) 4_565 .
O2W K1 O7 70.59(17) . .
O7W K1 O7 111.7(4) . .
O7 K1 O7 107.2(2) 11_575 .
O2 K1 O3 59.08(13) 16_554 10_565
O2 K1 O3 115.86(16) 6_554 10_565
O4' K1 O3 41.8(3) 10_565 10_565
O4' K1 O3 118.6(4) 4_565 10_565
O2W K1 O3 110.38(13) . 10_565
O7W K1 O3 77.6(3) . 10_565
O7 K1 O3 64.89(13) 11_575 10_565
O7 K1 O3 170.05(19) . 10_565
O2 K1 O3 115.86(16) 16_554 4_565
O2 K1 O3 59.08(13) 6_554 4_565
O4' K1 O3 118.6(4) 10_565 4_565
O4' K1 O3 41.8(3) 4_565 4_565
O2W K1 O3 110.38(13) . 4_565
O7W K1 O3 77.6(3) . 4_565
O7 K1 O3 170.05(19) 11_575 4_565
O7 K1 O3 64.89(13) . 4_565
O3 K1 O3 122.3(2) 10_565 4_565
O2 K1 C4 134.9(2) 16_554 4_565
O2 K1 C4 80.47(18) 6_554 4_565
O4' K1 C4 101.0(4) 10_565 4_565
O4' K1 C4 21.0(3) 4_565 4_565
O2W K1 C4 94.7(2) . 4_565
O7W K1 C4 57.5(3) . 4_565
O7 K1 C4 164.6(2) 11_575 4_565
O7 K1 C4 70.75(19) . 4_565
O3 K1 C4 118.6(2) 10_565 4_565
O3 K1 C4 21.65(16) 4_565 4_565
O2 K1 C4 80.47(18) 16_554 10_565
O2 K1 C4 134.9(2) 6_554 10_565
O4' K1 C4 21.0(3) 10_565 10_565
O4' K1 C4 101.0(4) 4_565 10_565
O2W K1 C4 94.7(2) . 10_565
O7W K1 C4 57.5(3) . 10_565
O7 K1 C4 70.75(19) 11_575 10_565
O7 K1 C4 164.6(2) . 10_565
O3 K1 C4 21.65(16) 10_565 10_565
O3 K1 C4 118.6(2) 4_565 10_565
C4 K1 C4 107.0(3) 4_565 10_565
C2 O1 Cd1 113.3(4) . .
C2 O1 Cd2 88.4(4) . .
Cd1 O1 Cd2 146.9(2) . .
C2 O2 Cd2 96.7(4) . .
C2 O2 K1 129.4(4) . 6
Cd2 O2 K1 99.89(17) . 6
C4 O3 Cd2 130.7(5) . 7_545
C4 O3 Cd1 117.3(5) . .
Cd2 O3 Cd1 106.16(19) 7_545 .
C4 O3 K1 84.9(5) . 10
Cd2 O3 K1 88.40(17) 7_545 10
Cd1 O3 K1 125.35(19) . 10
O4' O4 C4 67.4(14) . .
O4 O4' C4 65.6(13) . .
O4 O4' K1 131.2(15) . 10
C4 O4' K1 107.1(9) . 10
C7 O5 Cd1 117.3(4) . .
C8 O7 Cd2 117.4(4) . 6_554
C8 O7 K1 129.7(5) . .
Cd2 O7 K1 93.70(17) 6_554 .
O7W O7W O11W 69.7(16) 2_565 .
O7W O7W K1 171.8(7) 2_565 .
O11W O7W K1 102.1(19) . .
O21W O8W O8W 50(2) 1_565 12
O21W O8W O22W 115(3) 1_565 13_565
O8W O8W O22W 145(2) 12 13_565
O12W O9W O15W 58(6) 13_565 2_565
O12W O9W O9W 110(8) 13_565 9_575
O15W O9W O9W 168(7) 2_565 9_575
O18W O10W O18W 139(10) . 11_575
O7W O11W O7W 41(3) 2_565 .
O15W O12W O9W 63(7) 14 13_565
O15W O13W O14W 125(5) . .
O13W O14W O16W 124(4) . .
O12W O15W O9W 59(6) 14_455 2_565
O12W O15W O13W 150(9) 14_455 .
O9W O15W O13W 151(7) 2_565 .
O3W O16W O14W 175(4) . .
O10W O18W O18W 20(10) . 11_575
O8W O21W O8W 79(4) 1_545 12_545
O1W O22W O8W 154(5) . 13_565
N2 N1 C1 109.7(5) . .
N2 N1 Cd1 134.6(4) . .
C1 N1 Cd1 115.7(4) . .
N1 N2 N1 107.0(7) . 11_565
N4 N3 C3 108.7(6) . .
N4 N3 Cd1 132.7(5) . .
C3 N3 Cd1 118.6(4) . .
N3 N4 N3 109.3(8) 12 .
N6 N5 C5 110.5(5) . .
N6 N5 Cd1 127.7(4) . .
C5 N5 Cd1 120.5(4) . .
N5 N6 N7 107.7(5) . .
N5 N6 Cd2 117.2(4) . 7_545
N7 N6 Cd2 135.0(4) . 7_545
N6 N7 C6 109.1(5) . .
N6 N7 Cd2 133.8(4) . 6_554
C6 N7 Cd2 117.1(4) . 6_554
N1 C1 C1 106.8(3) . 11_565
N1 C1 C2 117.7(5) . .
C1 C1 C2 135.4(4) 11_565 .
O2 C2 O1 122.1(6) . .
O2 C2 C1 121.1(6) . .
O1 C2 C1 116.8(6) . .
N3 C3 C3 106.7(4) . 12
N3 C3 C4 118.9(6) . .
C3 C3 C4 134.5(4) 12 .
O4 C4 O3 120.0(10) . .
O4 C4 O4' 47.1(10) . .
O3 C4 O4' 121.6(9) . .
O4 C4 C3 118.2(9) . .
O3 C4 C3 115.8(7) . .
O4' C4 C3 116.8(9) . .
O4 C4 K1 86.3(11) . 10
O3 C4 K1 73.5(5) . 10
O4' C4 K1 51.9(8) . 10
C3 C4 K1 134.7(6) . 10
N5 C5 C6 105.9(5) . .
N5 C5 C7 117.0(6) . .
C6 C5 C7 137.2(6) . .
N7 C6 C5 106.9(6) . .
N7 C6 C8 116.7(6) . .
C5 C6 C8 136.4(6) . .
O6 C7 O5 125.7(7) . .
O6 C7 C5 118.7(6) . .
O5 C7 C5 115.6(6) . .
O8 C8 O7 125.4(7) . .
O8 C8 C6 118.5(7) . .
O7 C8 C6 116.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.239(6) .
Cd1 N1 2.275(5) .
Cd1 N3 2.295(6) .
Cd1 O1 2.383(5) .
Cd1 O5 2.457(5) .
Cd1 O3 2.464(5) .
Cd2 O3 2.294(5) 7_545
Cd2 N7 2.302(6) 6
Cd2 O9 2.326(6) .
Cd2 N6 2.366(6) 7_545
Cd2 O7 2.385(5) 6
Cd2 O2 2.398(5) .
Cd2 O1 2.564(5) .
Cd2 K1 3.9663(14) 6
K1 O2 2.774(5) 16_554
K1 O2 2.774(5) 6_554
K1 O4' 2.823(16) 10_565
K1 O4' 2.823(16) 4_565
K1 O2W 2.924(11) .
K1 O7W 2.93(4) .
K1 O7 3.019(6) 11_575
K1 O7 3.019(6) .
K1 O3 3.301(6) 10_565
K1 O3 3.301(6) 4_565
K1 C4 3.429(10) 4_565
K1 C4 3.429(10) 10_565
O1 C2 1.276(8) .
O2 C2 1.253(8) .
O2 K1 2.774(5) 6
O3 C4 1.270(9) .
O3 Cd2 2.294(5) 7_545
O3 K1 3.301(6) 10
O4 O4' 1.02(2) .
O4 C4 1.268(16) .
O4' C4 1.286(15) .
O4' K1 2.823(16) 10
O5 C7 1.259(9) .
O6 C7 1.238(9) .
O7 C8 1.245(9) .
O7 Cd2 2.385(5) 6_554
O8 C8 1.236(10) .
O1W O22W 1.15(7) .
O3W O16W 0.94(4) .
O4W O20W 0.83(4) .
O6W O19W 0.96(5) 13_565
O7W O7W 1.08(8) 2_565
O7W O11W 1.56(6) .
O8W O21W 1.32(4) 1_565
O8W O8W 1.68(7) 12
O8W O22W 1.76(8) 13_565
O9W O12W 0.89(8) 13_565
O9W O15W 0.92(5) 2_565
O9W O9W 1.59(9) 9_575
O10W O18W 0.61(6) .
O10W O18W 0.61(6) 11_575
O11W O7W 1.56(6) 2_565
O12W O15W 0.88(8) 14
O12W O9W 0.89(8) 13_565
O13W O15W 1.01(5) .
O13W O14W 1.14(5) .
O14W O16W 1.71(6) .
O15W O12W 0.88(8) 14_455
O15W O9W 0.92(5) 2_565
O18W O18W 1.15(12) 11_575
O19W O6W 0.96(5) 13_565
O21W O8W 1.32(4) 1_545
O21W O8W 1.32(4) 12_545
O22W O8W 1.76(8) 13_565
N1 N2 1.346(7) .
N1 C1 1.351(8) .
N2 N1 1.346(7) 11_565
N3 N4 1.327(7) .
N3 C3 1.350(9) .
N4 N3 1.327(7) 12
N5 N6 1.329(7) .
N5 C5 1.348(8) .
N6 N7 1.341(8) .
N6 Cd2 2.366(6) 7_545
N7 C6 1.356(9) .
N7 Cd2 2.302(6) 6_554
C1 C1 1.383(12) 11_565
C1 C2 1.483(9) .
C3 C3 1.390(14) 12
C3 C4 1.499(10) .
C4 K1 3.429(10) 10
C5 C6 1.394(9) .
C5 C7 1.500(9) .
C6 C8 1.500(9) .
