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#$Date: 2022-11-15 10:47:02 +0200 (Tue, 15 Nov 2022) $
#$Revision: 279284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106090.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_8106090
loop_
_publ_author_name
'Wang, Xia'
'Li, Han-Bing'
'Cheng, Di'
'Zhang, Shu-Ling'
_publ_section_title
;
 Crystal structure of cyclo[hexaqua-bis[1-[(2-ethyl-1H-imidazol-1-yl)
 methyl]-1H-benzotriazole-κ2 N:N′]-bis(sulfato-κ1
 O)dicadmium(II)] monohydrate, C24H42Cd2N10O16S2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              177
_journal_page_last               178
_journal_paper_doi               10.1515/ncrs-2017-0140
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C24 H38 Cd2 N10 O14 S2, 2(H2 O)'
_chemical_formula_sum            'C24 H42 Cd2 N10 O16 S2'
_chemical_formula_weight         1015.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.879(6)
_cell_angle_beta                 100.039(6)
_cell_angle_gamma                104.567(5)
_cell_formula_units_Z            1
_cell_length_a                   8.2977(5)
_cell_length_b                   10.2955(6)
_cell_length_c                   12.0979(9)
_cell_measurement_reflns_used    4880
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.3146
_cell_measurement_theta_min      3.1682
_cell_volume                     940.31(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2104  -99.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00  -50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2104  162.0000 -140.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega  -91.00  -51.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2104  162.0000   39.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   17.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -37.0000    0.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega   -7.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -99.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega  -39.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448    0.0000 -150.0000 123

#__ type_ start__ end____ width___ exp.time_
  7 omega  -24.00   52.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448   19.0000    0.0000 76
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0187093000
_diffrn_orient_matrix_UB_12      0.0197865000
_diffrn_orient_matrix_UB_13      0.0555087000
_diffrn_orient_matrix_UB_21      0.0886978000
_diffrn_orient_matrix_UB_22      0.0348871000
_diffrn_orient_matrix_UB_23      0.0265481000
_diffrn_orient_matrix_UB_31      -0.0101475000
_diffrn_orient_matrix_UB_32      0.0628543000
_diffrn_orient_matrix_UB_33      -0.0101836000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7804
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.0576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                3486
_reflns_number_total             3844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0140_suppl.cif
_cod_data_source_block           wx2
_cod_original_cell_volume        940.32(11)
_cod_database_code               8106090
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.28437(2) 0.148428(19) 0.172881(16) 0.02552(8) Uani 1 1 d . . .
S1 S 0.27033(8) -0.20732(7) 0.06087(6) 0.02438(15) Uani 1 1 d . . .
O1 O -0.0051(2) 0.1054(2) 0.15300(19) 0.0338(5) Uani 1 1 d D . .
H1A H -0.0569 0.0178 0.1198 0.051 Uiso 1 1 d R . .
O2 O 0.5534(3) 0.1271(2) 0.17842(19) 0.0354(5) Uani 1 1 d . . .
H2A H 0.5464 0.0400 0.1493 0.053 Uiso 1 1 d R . .
H2B H 0.6035 0.1756 0.1379 0.053 Uiso 1 1 d R . .
O3 O 0.2508(3) 0.1629(2) -0.02268(18) 0.0310(4) Uani 1 1 d . . .
H3A H 0.2158 0.2337 -0.0277 0.046 Uiso 1 1 d R . .
O4 O 0.1997(3) -0.0941(2) 0.1088(2) 0.0353(5) Uani 1 1 d . . .
O5 O 0.4602(2) -0.1562(2) 0.10428(19) 0.0344(5) Uani 1 1 d . . .
O6 O 0.2216(3) -0.2450(2) -0.06870(18) 0.0382(5) Uani 1 1 d . . .
O7 O 0.2010(3) -0.3294(2) 0.09930(19) 0.0369(5) Uani 1 1 d . . .
O8 O 0.1576(4) 0.3870(3) -0.0555(3) 0.0522(7) Uani 1 1 d . . .
N1 N 0.3071(3) 0.1191(2) 0.3630(2) 0.0297(5) Uani 1 1 d . . .
N2 N 0.4348(3) 0.2102(2) 0.4462(2) 0.0314(5) Uani 1 1 d . . .
N3 N 0.4382(3) 0.1700(2) 0.54425(19) 0.0278(5) Uani 1 1 d . . .
N4 N 0.5527(3) 0.3861(2) 0.7037(2) 0.0271(5) Uani 1 1 d . . .
N5 N 0.6020(3) 0.6139(2) 0.7670(2) 0.0327(5) Uani 1 1 d . . .
C1 C 0.2600(4) -0.0364(3) 0.5948(3) 0.0389(7) Uani 1 1 d . . .
H1 H 0.3188 -0.0153 0.6729 0.047 Uiso 1 1 calc R . .
C2 C 0.1185(4) -0.1521(4) 0.5406(3) 0.0468(9) Uani 1 1 d . . .
H2 H 0.0789 -0.2105 0.5844 0.056 Uiso 1 1 calc R . .
C3 C 0.0302(4) -0.1867(3) 0.4221(3) 0.0426(8) Uani 1 1 d . . .
H3 H -0.0647 -0.2668 0.3900 0.051 Uiso 1 1 calc R . .
C4 C 0.0814(4) -0.1047(3) 0.3529(3) 0.0344(7) Uani 1 1 d . . .
H4 H 0.0240 -0.1277 0.2742 0.041 Uiso 1 1 calc R . .
C5 C 0.2243(3) 0.0153(3) 0.4061(2) 0.0256(6) Uani 1 1 d . . .
C6 C 0.3093(3) 0.0478(3) 0.5234(2) 0.0264(6) Uani 1 1 d . . .
C7 C 0.5723(4) 0.2504(3) 0.6515(3) 0.0324(7) Uani 1 1 d . . .
H7A H 0.5686 0.1973 0.7078 0.039 Uiso 1 1 calc R . .
H7B H 0.6838 0.2644 0.6336 0.039 Uiso 1 1 calc R . .
C8 C 0.4360(4) 0.4073(3) 0.7661(3) 0.0357(7) Uani 1 1 d . . .
H8 H 0.3524 0.3383 0.7801 0.043 Uiso 1 1 calc R . .
C9 C 0.4637(4) 0.5471(3) 0.8042(3) 0.0367(7) Uani 1 1 d . . .
H9 H 0.4007 0.5914 0.8481 0.044 Uiso 1 1 calc R . .
C10 C 0.6543(4) 0.5139(3) 0.7067(3) 0.0314(6) Uani 1 1 d . A .
C11 C 0.8022(5) 0.5380(4) 0.6522(4) 0.0556(10) Uani 1 1 d D . .
H11A H 0.8738 0.6346 0.6895 0.067 Uiso 0.645(5) 1 calc PR A 1
H11B H 0.8698 0.4786 0.6720 0.067 Uiso 0.645(5) 1 calc PR A 1
H11C H 0.7668 0.4686 0.5754 0.067 Uiso 0.355(5) 1 calc PR A 2
H11D H 0.8191 0.6291 0.6389 0.067 Uiso 0.355(5) 1 calc PR A 2
C12 C 0.7690(8) 0.5142(6) 0.5290(5) 0.0550(13) Uani 0.645(5) 1 d P A 1
H12A H 0.7004 0.4184 0.4897 0.082 Uiso 0.645(5) 1 calc PR A 1
H12B H 0.8759 0.5321 0.5064 0.082 Uiso 0.645(5) 1 calc PR A 1
H12C H 0.7083 0.5760 0.5075 0.082 Uiso 0.645(5) 1 calc PR A 1
C12A C 0.9588(13) 0.5349(11) 0.7061(10) 0.0550(13) Uani 0.355(5) 1 d PD A 2
H12D H 1.0031 0.6082 0.7797 0.082 Uiso 0.355(5) 1 calc PR A 2
H12E H 1.0364 0.5489 0.6566 0.082 Uiso 0.355(5) 1 calc PR A 2
H12F H 0.9476 0.4455 0.7200 0.082 Uiso 0.355(5) 1 calc PR A 2
H1B H -0.056(4) 0.152(3) 0.122(3) 0.054(11) Uiso 1 1 d D . .
H3B H 0.352(5) 0.165(4) -0.051(4) 0.064(12) Uiso 1 1 d . . .
H8A H 0.049(8) 0.364(5) -0.065(5) 0.106(19) Uiso 1 1 d . . .
H8B H 0.207(6) 0.474(5) -0.007(4) 0.070(14) Uiso 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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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 Cd1 O3 90.15(7) . .
O1 Cd1 O4 81.15(7) . .
O1 Cd1 N1 88.28(8) . .
O2 Cd1 O1 164.60(8) . .
O2 Cd1 O3 91.21(7) . .
O2 Cd1 O4 83.47(7) . .
O2 Cd1 N1 89.46(8) . .
O4 Cd1 O3 92.17(7) . .
O4 Cd1 N1 84.42(8) . .
N1 Cd1 O3 176.43(7) . .
N5 Cd1 O1 105.37(8) 2_666 .
N5 Cd1 O2 90.02(8) 2_666 .
N5 Cd1 O3 86.78(8) 2_666 .
N5 Cd1 O4 173.39(8) 2_666 .
N5 Cd1 N1 96.73(9) 2_666 .
O4 S1 O5 109.07(12) . .
O4 S1 O6 108.46(12) . .
O6 S1 O5 109.84(13) . .
O7 S1 O4 109.63(13) . .
O7 S1 O5 109.57(11) . .
O7 S1 O6 110.25(13) . .
Cd1 O1 H1A 109.5 . .
Cd1 O1 H1B 120(3) . .
H1A O1 H1B 109.8 . .
Cd1 O2 H2A 110.1 . .
Cd1 O2 H2B 110.1 . .
H2A O2 H2B 108.8 . .
Cd1 O3 H3A 109.6 . .
Cd1 O3 H3B 114(2) . .
H3A O3 H3B 112.0 . .
S1 O4 Cd1 138.60(12) . .
H8A O8 H8B 110(4) . .
N2 N1 Cd1 116.28(17) . .
N2 N1 C5 109.3(2) . .
C5 N1 Cd1 133.96(18) . .
N1 N2 N3 108.3(2) . .
N2 N3 C6 110.5(2) . .
N2 N3 C7 120.5(2) . .
C6 N3 C7 128.9(2) . .
C8 N4 C7 125.1(2) . .
C8 N4 C10 108.1(2) . .
C10 N4 C7 126.6(3) . .
C9 N5 Cd1 121.43(19) . 2_666
C10 N5 Cd1 131.5(2) . 2_666
C10 N5 C9 106.7(2) . .
C2 C1 H1 122.6 . .
C2 C1 C6 114.8(3) . .
C6 C1 H1 122.6 . .
C1 C2 H2 118.4 . .
C1 C2 C3 123.3(3) . .
C3 C2 H2 118.4 . .
C2 C3 H3 119.4 . .
C4 C3 C2 121.3(3) . .
C4 C3 H3 119.4 . .
C3 C4 H4 121.6 . .
C3 C4 C5 116.9(3) . .
C5 C4 H4 121.6 . .
N1 C5 C4 131.7(3) . .
N1 C5 C6 107.4(2) . .
C6 C5 C4 120.9(3) . .
N3 C6 C1 132.6(3) . .
N3 C6 C5 104.5(2) . .
C5 C6 C1 122.9(3) . .
N3 C7 H7A 109.2 . .
N3 C7 H7B 109.2 . .
N4 C7 N3 112.0(2) . .
N4 C7 H7A 109.2 . .
N4 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N4 C8 H8 126.4 . .
C9 C8 N4 107.2(3) . .
C9 C8 H8 126.4 . .
N5 C9 H9 125.7 . .
C8 C9 N5 108.7(3) . .
C8 C9 H9 125.7 . .
N4 C10 C11 125.4(3) . .
N5 C10 N4 109.4(3) . .
N5 C10 C11 125.2(3) . .
C10 C11 H11A 107.6 . .
C10 C11 H11B 107.6 . .
C10 C11 H11C 107.0 . .
C10 C11 H11D 107.0 . .
H11A C11 H11B 107.0 . .
H11A C11 H11C 138.6 . .
H11A C11 H11D 40.8 . .
H11B C11 H11C 83.1 . .
H11B C11 H11D 139.1 . .
H11C C11 H11D 106.7 . .
C12 C11 C10 118.8(4) . .
C12 C11 H11A 107.6 . .
C12 C11 H11B 107.6 . .
C12 C11 H11C 33.7 . .
C12 C11 H11D 73.0 . .
C12A C11 C10 121.4(6) . .
C12A C11 H11A 72.7 . .
C12A C11 H11B 34.5 . .
C12A C11 H11C 107.0 . .
C12A C11 H11D 107.0 . .
C12A C11 C12 116.1(6) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
C11 C12A H12D 109.5 . .
C11 C12A H12E 109.5 . .
C11 C12A H12F 109.5 . .
H12D C12A H12E 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.288(2) .
Cd1 O2 2.288(2) .
Cd1 O3 2.379(2) .
Cd1 O4 2.3080(19) .
Cd1 N1 2.372(2) .
Cd1 N5 2.269(2) 2_666
S1 O4 1.4756(19) .
S1 O5 1.4821(19) .
S1 O6 1.476(2) .
S1 O7 1.461(2) .
O1 H1A 0.8548 .
O1 H1B 0.827(18) .
O2 H2A 0.8638 .
O2 H2B 0.8643 .
O3 H3A 0.8606 .
O3 H3B 0.96(4) .
O8 H8A 0.85(6) .
O8 H8B 0.89(5) .
N1 N2 1.300(3) .
N1 C5 1.381(3) .
N2 N3 1.345(3) .
N3 C6 1.367(3) .
N3 C7 1.458(3) .
N4 C7 1.451(3) .
N4 C8 1.356(4) .
N4 C10 1.361(4) .
N5 Cd1 2.269(2) 2_666
N5 C9 1.387(4) .
N5 C10 1.325(4) .
C1 H1 0.9300 .
C1 C2 1.372(5) .
C1 C6 1.403(4) .
C2 H2 0.9300 .
C2 C3 1.406(5) .
C3 H3 0.9300 .
C3 C4 1.370(4) .
C4 H4 0.9300 .
C4 C5 1.401(4) .
C5 C6 1.389(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8 0.9300 .
C8 C9 1.346(4) .
C9 H9 0.9300 .
C10 C11 1.486(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C11 H11D 0.9700 .
C11 C12 1.416(7) .
C11 C12A 1.360(10) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C12A H12D 0.9600 .
C12A H12E 0.9600 .
C12A H12F 0.9600 .
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
O1 H1A O3 0.85 2.05 2.869(3) 159.2 2
O2 H2A S1 0.86 2.79 3.436(2) 133.0 .
O2 H2A O5 0.86 1.87 2.697(3) 159.8 .
O2 H2B S1 0.86 2.84 3.636(2) 153.8 2_655
O2 H2B O6 0.86 1.87 2.687(3) 156.4 2_655
O3 H3A O8 0.86 1.85 2.704(3) 171.6 .
O1 H1B S1 0.827(18) 2.85(2) 3.621(2) 156(3) 2
O1 H1B O6 0.827(18) 1.96(2) 2.773(3) 166(4) 2
O3 H3B S1 0.96(4) 3.08(4) 4.005(2) 162(3) 2_655
O3 H3B O5 0.96(4) 1.80(4) 2.758(3) 176(3) 2_655
O8 H8A S1 0.85(6) 2.75(6) 3.549(3) 157(4) 2
O8 H8A O7 0.85(6) 1.97(6) 2.810(3) 172(5) 2
O8 H8B O7 0.89(5) 2.14(4) 2.962(4) 153(4) 1_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cd1 N1 N2 N3 -173.92(16) . . . .
Cd1 N1 C5 C4 -8.3(5) . . . .
Cd1 N1 C5 C6 171.98(18) . . . .
Cd1 N5 C9 C8 -173.2(2) 2_666 . . .
Cd1 N5 C10 N4 173.24(18) 2_666 . . .
Cd1 N5 C10 C11 -6.0(5) 2_666 . . .
O1 Cd1 O4 S1 164.7(2) . . . .
O1 Cd1 N1 N2 -136.3(2) . . . .
O1 Cd1 N1 C5 52.2(2) . . . .
O2 Cd1 O4 S1 -16.1(2) . . . .
O2 Cd1 N1 N2 58.89(19) . . . .
O2 Cd1 N1 C5 -112.5(2) . . . .
O3 Cd1 O4 S1 74.9(2) . . . .
O3 Cd1 N1 N2 159.7(11) . . . .
O3 Cd1 N1 C5 -11.7(13) . . . .
O4 Cd1 N1 N2 142.4(2) . . . .
O4 Cd1 N1 C5 -29.0(2) . . . .
O5 S1 O4 Cd1 27.5(2) . . . .
O6 S1 O4 Cd1 -92.1(2) . . . .
O7 S1 O4 Cd1 147.50(18) . . . .
N1 Cd1 O4 S1 -106.2(2) . . . .
N1 N2 N3 C6 0.6(3) . . . .
N1 N2 N3 C7 178.0(2) . . . .
N1 C5 C6 N3 0.3(3) . . . .
N1 C5 C6 C1 -179.6(3) . . . .
N2 N1 C5 C4 179.8(3) . . . .
N2 N1 C5 C6 0.1(3) . . . .
N2 N3 C6 C1 179.2(3) . . . .
N2 N3 C6 C5 -0.5(3) . . . .
N2 N3 C7 N4 69.9(3) . . . .
N4 C8 C9 N5 -1.3(4) . . . .
N4 C10 C11 C12 77.0(5) . . . .
N4 C10 C11 C12A -80.4(7) . . . .
N5 Cd1 O4 S1 -5.8(8) 2_666 . . .
N5 Cd1 N1 N2 -31.1(2) 2_666 . . .
N5 Cd1 N1 C5 157.5(2) 2_666 . . .
N5 C10 C11 C12 -103.8(5) . . . .
N5 C10 C11 C12A 98.7(6) . . . .
C1 C2 C3 C4 -0.3(6) . . . .
C2 C1 C6 N3 178.8(3) . . . .
C2 C1 C6 C5 -1.4(4) . . . .
C2 C3 C4 C5 -0.5(5) . . . .
C3 C4 C5 N1 -179.4(3) . . . .
C3 C4 C5 C6 0.3(4) . . . .
C4 C5 C6 N3 -179.5(2) . . . .
C4 C5 C6 C1 0.7(4) . . . .
C5 N1 N2 N3 -0.5(3) . . . .
C6 N3 C7 N4 -113.3(3) . . . .
C6 C1 C2 C3 1.2(5) . . . .
C7 N3 C6 C1 2.2(5) . . . .
C7 N3 C6 C5 -177.6(2) . . . .
C7 N4 C8 C9 177.1(2) . . . .
C7 N4 C10 N5 -176.8(2) . . . .
C7 N4 C10 C11 2.5(5) . . . .
C8 N4 C7 N3 76.6(3) . . . .
C8 N4 C10 N5 -1.3(3) . . . .
C8 N4 C10 C11 178.0(3) . . . .
C9 N5 C10 N4 0.5(3) . . . .
C9 N5 C10 C11 -178.8(3) . . . .
C10 N4 C7 N3 -108.7(3) . . . .
C10 N4 C8 C9 1.6(3) . . . .
C10 N5 C9 C8 0.5(4) . . . .
