#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/63/7206323.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_7206323
loop_
_publ_author_name
'He, Jianghong'
'Chen, Haiyan'
'Xiao, Dongrong'
'Sun, Dianzhen'
'Zhang, Guangju'
'Yan, Shiwei'
'Xin, Guanghua'
'Yuan, Ruo'
'Wang, Enbo'
_publ_section_title
;
 An unprecedented 3-fold interpenetrated double-edged pseudo-diamondoid
 network containing exceptional 5-fold interlocking tri-flexure helices
 and 15-fold interwoven helices
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4841
_journal_paper_doi               10.1039/c1ce05349c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C56 H58.5 Cd3 N10 O19.25'
_chemical_formula_weight         1516.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9609(9)
_cell_length_b                   26.4880(16)
_cell_length_c                   15.3820(9)
_cell_measurement_reflns_used    22349
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.54
_cell_volume                     5728.1(6)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX 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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22349
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.6808
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADAB(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3050
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0249
_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)+(0.0705P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                5222
_reflns_number_total             5822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05349c.txt
_cod_data_source_block           h8a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C56 H58.50 Cd3 N10 O19.25'
_cod_database_code               7206323
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
Cd1 Cd 0.0000 0.182865(9) 0.2500 0.03156(9) Uani 1 2 d S . .
Cd2 Cd 0.021028(12) 0.095958(6) 0.017974(11) 0.03233(8) Uani 1 1 d . . .
C1 C 0.04810(16) 0.21346(9) 0.09581(15) 0.0329(5) Uani 1 1 d . . .
C2 C 0.07597(17) 0.23077(9) 0.01544(15) 0.0336(5) Uani 1 1 d . . .
C3 C 0.08458(17) 0.19768(9) -0.05639(16) 0.0333(5) Uani 1 1 d . . .
C4 C 0.10887(17) 0.22352(9) -0.12898(15) 0.0347(5) Uani 1 1 d . . .
C5 C 0.1193(2) 0.19695(10) -0.20446(18) 0.0433(6) Uani 1 1 d . . .
H5A H 0.1127 0.1620 -0.2059 0.052 Uiso 1 1 calc R . .
C6 C 0.14416(17) 0.27036(9) -0.26822(15) 0.0352(5) Uani 1 1 d . . .
C7 C 0.12347(17) 0.27499(9) -0.12923(15) 0.0346(5) Uani 1 1 d . . .
C8 C 0.09581(19) 0.28047(9) 0.01204(16) 0.0388(5) Uani 1 1 d . . .
H8A H 0.0911 0.3008 0.0596 0.047 Uiso 1 1 calc R . .
C9 C 0.1479(2) 0.35779(10) -0.04765(19) 0.0469(6) Uani 1 1 d . . .
H9A H 0.1992 0.3630 -0.0718 0.056 Uiso 1 1 calc R . .
H9B H 0.1707 0.3677 0.0169 0.056 Uiso 1 1 calc R . .
C10 C 0.0654(3) 0.39025(12) -0.0998(2) 0.0637(8) Uani 1 1 d . . .
H10A H 0.0849 0.4250 -0.0944 0.096 Uiso 1 1 calc R . .
H10B H 0.0152 0.3860 -0.0748 0.096 Uiso 1 1 calc R . .
H10C H 0.0429 0.3806 -0.1638 0.096 Uiso 1 1 calc R . .
C11 C 0.18098(18) 0.34685(10) -0.33949(16) 0.0393(5) Uani 1 1 d . . .
H11A H 0.1518 0.3653 -0.3017 0.047 Uiso 1 1 calc R . .
H11B H 0.1583 0.3611 -0.4013 0.047 Uiso 1 1 calc R . .
C12 C 0.28772(18) 0.35194(9) -0.29896(17) 0.0379(5) Uani 1 1 d . . .
H12A H 0.3048 0.3868 -0.3050 0.045 Uiso 1 1 calc R . .
H12B H 0.3081 0.3441 -0.2335 0.045 Uiso 1 1 calc R . .
C13 C 0.30216(19) 0.26677(9) -0.35886(17) 0.0409(6) Uani 1 1 d . . .
H13A H 0.3210 0.2490 -0.3002 0.049 Uiso 1 1 calc R . .
H13B H 0.3301 0.2493 -0.3988 0.049 Uiso 1 1 calc R . .
C14 C 0.19456(19) 0.26522(10) -0.40271(16) 0.0420(6) Uani 1 1 d . . .
H14A H 0.1749 0.2802 -0.4639 0.050 Uiso 1 1 calc R . .
H14B H 0.1724 0.2305 -0.4086 0.050 Uiso 1 1 calc R . .
C15 C 0.23685(17) 0.01045(9) 0.21881(15) 0.0358(5) Uani 1 1 d . . .
C16 C 0.33221(19) 0.01510(11) 0.2336(2) 0.0491(7) Uani 1 1 d . . .
H16A H 0.3529 0.0405 0.2032 0.059 Uiso 1 1 calc R . .
C17 C 0.39862(19) -0.01703(12) 0.2928(2) 0.0530(7) Uani 1 1 d . . .
H17A H 0.4631 -0.0127 0.3032 0.064 Uiso 1 1 calc R . .
C18 C 0.36851(19) -0.05482(12) 0.3354(2) 0.0534(7) Uani 1 1 d . . .
C19 C 0.2730(2) -0.05923(15) 0.3234(3) 0.0798(13) Uani 1 1 d . . .
H19A H 0.2525 -0.0844 0.3544 0.096 Uiso 1 1 calc R . .
C20 C 0.2085(2) -0.02652(14) 0.2658(2) 0.0627(9) Uani 1 1 d . . .
H20A H 0.1444 -0.0295 0.2586 0.075 Uiso 1 1 calc R . .
C21 C 0.5261(2) -0.08855(13) 0.4079(2) 0.0564(8) Uani 1 1 d . . .
C22 C 0.5798(2) -0.05062(14) 0.4590(2) 0.0641(9) Uani 1 1 d . . .
H22A H 0.5509 -0.0248 0.4808 0.077 Uiso 1 1 calc R . .
C23 C 0.6786(2) -0.05004(11) 0.4792(2) 0.0511(7) Uani 1 1 d . . .
H23A H 0.7154 -0.0238 0.5135 0.061 Uiso 1 1 calc R . .
C24 C 0.72013(18) -0.08880(9) 0.44759(17) 0.0380(5) Uani 1 1 d . . .
C25 C 0.6639(2) -0.12746(11) 0.3976(2) 0.0497(7) Uani 1 1 d . . .
H25A H 0.6923 -0.1541 0.3775 0.060 Uiso 1 1 calc R . .
C26 C 0.5671(2) -0.12760(12) 0.3770(2) 0.0584(8) Uani 1 1 d . . .
H26A H 0.5301 -0.1537 0.3426 0.070 Uiso 1 1 calc R . .
C27 C 0.16686(17) 0.04405(9) 0.14987(16) 0.0362(5) Uani 1 1 d . . .
C28 C 0.82623(18) -0.09064(10) 0.47088(18) 0.0418(6) Uani 1 1 d . . .
N1 N 0.33978(15) 0.31884(7) -0.34309(14) 0.0355(4) Uani 1 1 d . . .
H1A H 0.3872 0.3289 -0.3581 0.043 Uiso 1 1 calc R . .
N2 N 0.15415(15) 0.29355(8) -0.34326(13) 0.0383(5) Uani 1 1 d . . .
N3 N 0.13768(18) 0.21910(9) -0.27247(15) 0.0468(6) Uani 1 1 d . . .
N4 N 0.13984(15) 0.29965(8) -0.19869(13) 0.0378(5) Uani 1 1 d . . .
N5 N 0.12200(16) 0.30337(8) -0.05479(14) 0.0390(5) Uani 1 1 d . . .
O1 O 0.03392(15) 0.24587(7) 0.14848(12) 0.0464(4) Uani 1 1 d . . .
OW1 O 0.0000 0.09516(9) 0.2500 0.0540(8) Uani 1 2 d SD . .
O2 O 0.04199(13) 0.16715(6) 0.11031(11) 0.0389(4) Uani 1 1 d . . .
OW2 O 0.04639(16) 0.03821(7) -0.08481(15) 0.0470(4) Uani 1 1 d D . .
O3 O 0.07318(15) 0.15115(7) -0.06179(13) 0.0496(5) Uani 1 1 d . . .
O4 O 0.86307(16) -0.13151(9) 0.4663(2) 0.0805(8) Uani 1 1 d . . .
O5 O 0.87424(14) -0.05200(9) 0.49713(18) 0.0665(6) Uani 1 1 d . . .
O6 O 0.19381(14) 0.07286(8) 0.10121(14) 0.0535(5) Uani 1 1 d . . .
O7 O 0.07946(12) 0.04135(6) 0.14343(11) 0.0379(4) Uani 1 1 d . . .
O8 O 0.42763(15) -0.09103(10) 0.39082(19) 0.0830(9) Uani 1 1 d . . .
OW3 O 0.0000 0.0931(9) -0.2500 0.137(8) Uani 0.25 2 d SP . .
HW2A H 0.0006(16) 0.0195(11) -0.112(2) 0.088(14) Uiso 1 1 d D . .
HW1 H 0.024(2) 0.0771(5) 0.2194(17) 0.059(9) Uiso 1 1 d D . .
HW2B H 0.0889(17) 0.0211(11) -0.046(2) 0.085(13) Uiso 1 1 d 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
_geom_angle_publ_flag
OW1 Cd1 N1 88.89(5) . 8_456 ?
OW1 Cd1 N1 88.89(5) . 7 ?
N1 Cd1 N1 177.78(10) 8_456 7 ?
OW1 Cd1 O1 132.84(4) . 2 ?
N1 Cd1 O1 90.64(7) 8_456 2 ?
N1 Cd1 O1 90.87(7) 7 2 ?
OW1 Cd1 O1 132.84(4) . . ?
N1 Cd1 O1 90.87(7) 8_456 . ?
N1 Cd1 O1 90.64(7) 7 . ?
O1 Cd1 O1 94.31(8) 2 . ?
OW1 Cd1 O2 80.31(4) . . ?
N1 Cd1 O2 88.65(6) 8_456 . ?
N1 Cd1 O2 90.98(6) 7 . ?
O1 Cd1 O2 146.83(6) 2 . ?
O1 Cd1 O2 52.55(6) . . ?
OW1 Cd1 O2 80.31(4) . 2 ?
N1 Cd1 O2 90.98(6) 8_456 2 ?
N1 Cd1 O2 88.65(6) 7 2 ?
O1 Cd1 O2 52.55(6) 2 2 ?
O1 Cd1 O2 146.83(6) . 2 ?
O2 Cd1 O2 160.61(8) . 2 ?
O3 Cd2 O2 78.63(6) . . ?
O3 Cd2 OW2 83.51(7) . . ?
O2 Cd2 OW2 159.08(7) . . ?
O3 Cd2 O7 139.92(7) . . ?
O2 Cd2 O7 93.66(5) . . ?
OW2 Cd2 O7 93.01(7) . . ?
O3 Cd2 O5 136.33(8) . 6_455 ?
O2 Cd2 O5 113.66(7) . 6_455 ?
OW2 Cd2 O5 86.84(8) . 6_455 ?
O7 Cd2 O5 82.93(7) . 6_455 ?
O3 Cd2 O4 92.92(8) . 6_455 ?
O2 Cd2 O4 78.23(8) . 6_455 ?
OW2 Cd2 O4 113.75(9) . 6_455 ?
O7 Cd2 O4 124.27(8) . 6_455 ?
O5 Cd2 O4 53.05(8) 6_455 6_455 ?
O3 Cd2 O6 86.99(7) . . ?
O2 Cd2 O6 89.20(7) . . ?
OW2 Cd2 O6 79.00(8) . . ?
O7 Cd2 O6 53.34(6) . . ?
O5 Cd2 O6 132.55(7) 6_455 . ?
O4 Cd2 O6 167.18(9) 6_455 . ?
O1 C1 O2 121.2(2) . . ?
O1 C1 C2 118.7(2) . . ?
O2 C1 C2 120.1(2) . . ?
C8 C2 C3 118.71(19) . . ?
C8 C2 C1 117.0(2) . . ?
C3 C2 C1 124.3(2) . . ?
O3 C3 C2 127.2(2) . . ?
O3 C3 C4 118.6(2) . . ?
C2 C3 C4 114.2(2) . . ?
C7 C4 C5 115.3(2) . . ?
C7 C4 C3 123.2(2) . . ?
C5 C4 C3 121.5(2) . . ?
N3 C5 C4 123.1(2) . . ?
N3 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
N4 C6 N3 126.4(2) . . ?
N4 C6 N2 117.7(2) . . ?
N3 C6 N2 115.9(2) . . ?
N4 C7 N5 117.1(2) . . ?
N4 C7 C4 123.6(2) . . ?
N5 C7 C4 119.3(2) . . ?
C2 C8 N5 125.8(2) . . ?
C2 C8 H8A 117.1 . . ?
N5 C8 H8A 117.1 . . ?
N5 C9 C10 111.8(3) . . ?
N5 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N5 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 109.9(2) . . ?
N2 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N1 C12 C11 113.9(2) . . ?
N1 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N1 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N1 C13 C14 112.6(2) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N2 C14 C13 108.07(19) . . ?
N2 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
N2 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C20 118.0(2) . . ?
C16 C15 C27 119.9(2) . . ?
C20 C15 C27 122.0(2) . . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 O8 124.2(2) . . ?
C17 C18 C19 119.8(3) . . ?
O8 C18 C19 116.0(2) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C15 121.1(3) . . ?
C19 C20 H20A 119.4 . . ?
C15 C20 H20A 119.4 . . ?
C22 C21 C26 121.0(3) . . ?
C22 C21 O8 121.1(3) . . ?
C26 C21 O8 117.7(3) . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 C28 120.6(2) . . ?
C25 C24 C28 120.1(3) . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C25 C26 C21 118.7(3) . . ?
C25 C26 H26A 120.6 . . ?
C21 C26 H26A 120.6 . . ?
O6 C27 O7 121.8(2) . . ?
O6 C27 C15 120.2(2) . . ?
O7 C27 C15 118.0(2) . . ?
O4 C28 O5 121.8(3) . . ?
O4 C28 C24 118.2(2) . . ?
O5 C28 C24 119.9(3) . . ?
C12 N1 C13 113.37(19) . . ?
C12 N1 Cd1 108.70(14) . 7 ?
C13 N1 Cd1 109.64(15) . 7 ?
C12 N1 H1A 123.3 . . ?
C13 N1 H1A 123.3 . . ?
Cd1 N1 H1A 53.3 7 . ?
C6 N2 C11 120.67(19) . . ?
C6 N2 C14 119.2(2) . . ?
C11 N2 C14 110.67(18) . . ?
C5 N3 C6 116.1(2) . . ?
C6 N4 C7 115.1(2) . . ?
C8 N5 C7 118.4(2) . . ?
C8 N5 C9 120.8(2) . . ?
C7 N5 C9 120.87(19) . . ?
C1 O1 Cd1 93.63(14) . . ?
Cd1 OW1 HW1 125.1(9) . . ?
C1 O2 Cd2 133.56(14) . . ?
C1 O2 Cd1 92.61(13) . . ?
Cd2 O2 Cd1 130.44(7) . . ?
Cd2 OW2 HW2A 116(3) . . ?
Cd2 OW2 HW2B 98(3) . . ?
HW2A OW2 HW2B 109.3(17) . . ?
C3 O3 Cd2 133.12(15) . . ?
C28 O4 Cd2 92.60(18) . 6_656 ?
C28 O5 Cd2 92.56(18) . 6_656 ?
C27 O6 Cd2 88.12(15) . . ?
C27 O7 Cd2 96.52(14) . . ?
C18 O8 C21 119.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 OW1 2.323(2) . ?
Cd1 N1 2.335(2) 8_456 ?
Cd1 N1 2.335(2) 7 ?
Cd1 O1 2.4543(17) 2 ?
Cd1 O1 2.4543(17) . ?
Cd1 O2 2.4715(15) . ?
Cd1 O2 2.4715(15) 2 ?
Cd2 O3 2.2150(17) . ?
Cd2 O2 2.3167(17) . ?
Cd2 OW2 2.322(2) . ?
Cd2 O7 2.3295(17) . ?
Cd2 O5 2.408(2) 6_455 ?
Cd2 O4 2.412(2) 6_455 ?
Cd2 O6 2.536(2) . ?
C1 O1 1.247(3) . ?
C1 O2 1.256(3) . ?
C1 C2 1.505(3) . ?
C2 C8 1.355(3) . ?
C2 C3 1.450(3) . ?
C3 O3 1.243(3) . ?
C3 C4 1.458(3) . ?
C4 C7 1.381(3) . ?
C4 C5 1.411(3) . ?
C5 N3 1.308(3) . ?
C5 H5A 0.9300 . ?
C6 N4 1.340(3) . ?
C6 N3 1.361(3) . ?
C6 N2 1.360(3) . ?
C7 N4 1.344(3) . ?
C7 N5 1.376(3) . ?
C8 N5 1.362(3) . ?
C8 H8A 0.9300 . ?
C9 N5 1.487(3) . ?
C9 C10 1.494(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.464(3) . ?
C11 C12 1.509(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N1 1.482(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N1 1.478(3) . ?
C13 C14 1.518(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.464(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.371(4) . ?
C15 C20 1.368(4) . ?
C15 C27 1.501(3) . ?
C16 C17 1.386(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.355(4) . ?
C17 H17A 0.9300 . ?
C18 O8 1.383(3) . ?
C18 C19 1.381(4) . ?
C19 C20 1.372(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.357(5) . ?
C21 C26 1.368(5) . ?
C21 O8 1.407(3) . ?
C22 C23 1.402(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.373(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.380(4) . ?
C24 C28 1.504(4) . ?
C25 C26 1.372(4) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 O6 1.229(3) . ?
C27 O7 1.279(3) . ?
C28 O4 1.228(4) . ?
C28 O5 1.236(3) . ?
N1 Cd1 2.335(2) 7 ?
N1 H1A 0.8600 . ?
OW1 HW1 0.833(7) . ?
OW2 HW2A 0.835(10) . ?
OW2 HW2B 0.840(10) . ?
O4 Cd2 2.412(2) 6_656 ?
O5 Cd2 2.408(2) 6_656 ?
