#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/74/2207466.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207466
loop_
_publ_author_name
'Hongbin Zhou'
'Mingtian Li'
'Yu Ding'
'Shaomin Shi'
_publ_section_title
;
 Hexaaquacadmium(II) tetraaquabis(hexamethylenetetramine)cadmium(II)
 tetrakis(4-aminonaphthalene-1-sulfonate) hexahydrate
;
_journal_coeditor_code           BV6040
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2749
_journal_page_last               m2751
_journal_paper_doi               10.1107/S1600536805038821
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cd (C6 H12 N4)2 (H2 O)4] [Cd (H2 O)6] (C10 H8 N O3 S)4, 6H2 O'
_chemical_formula_moiety
'C12 H32 Cd N8 O4 2+, Cd H12 O6 2+, 4C10 H8 N O3 S -, 6H2 O'
_chemical_formula_sum            'C52 H88 Cd2 N12 O28 S4'
_chemical_formula_weight         1682.38
_chemical_name_systematic
;
Hexaaquacadmium(II)
tetraaquabis(hexamethylenetetramine)cadmium(II)]
tetrakis(4-aminonaphthalene-1-sulfonate) hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.4000(10)
_cell_angle_beta                 103.3690(10)
_cell_angle_gamma                90.7380(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5324(9)
_cell_length_b                   13.6579(12)
_cell_length_c                   14.4179(13)
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.21
_cell_volume                     1714.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19824
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.9066
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7762
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0383
_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)+(0.0429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                6037
_reflns_number_total             7762
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bv6040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_database_code               2207466
_cod_database_fobs_code          2207466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cd1 0.5000 0.5000 0.0000 0.02630(8) Uani d S 1 Cd
N1 0.5338(2) 0.68498(15) 0.06109(15) 0.0282(4) Uani d . 1 N
O1 0.2737(2) 0.50860(16) 0.03167(17) 0.0428(5) Uani d D 1 O
O2 0.6077(2) 0.50171(16) 0.15925(14) 0.0402(4) Uani d D 1 O
Cd2 1.0000 0.0000 0.0000 0.03536(8) Uani d S 1 Cd
O4 1.1312(2) 0.15634(16) 0.05656(18) 0.0435(5) Uani d D 1 O
O5 0.8070(2) 0.07668(19) 0.05161(19) 0.0516(6) Uani d D 1 O
O3 0.9337(3) 0.02353(19) -0.15359(18) 0.0564(6) Uani d D 1 O
S2 0.93718(7) 0.31369(5) 0.82067(5) 0.03337(15) Uani d . 1 S
S1 0.40567(8) 0.20063(5) 0.28708(5) 0.04300(17) Uani d . 1 S
C16 0.3544(3) 0.36681(19) 0.44769(19) 0.0303(5) Uani d . 1 C
C17 0.9613(3) 0.26484(19) 0.69544(18) 0.0304(5) Uani d . 1 C
O11 0.9681(2) 0.23284(16) 0.86470(14) 0.0498(5) Uani d . 1 O
C26 0.8818(3) 0.17045(19) 0.62272(18) 0.0302(5) Uani d . 1 C
C11 0.3992(3) 0.43735(19) 0.54933(18) 0.0304(5) Uani d . 1 C
O10 0.7875(2) 0.33830(16) 0.81163(14) 0.0475(5) Uani d . 1 O
N5 0.5739(3) 0.4925(2) 0.71611(17) 0.0412(6) Uani d D 1 N
C5 0.6526(3) 0.71867(19) 0.0248(2) 0.0343(6) Uani d . 1 C
H5C 0.7408 0.6911 0.0503 0.041 Uiso calc R 1 H
H5D 0.6289 0.6899 -0.0488 0.041 Uiso calc R 1 H
N3 0.4229(2) 0.84486(16) 0.05505(18) 0.0384(5) Uani d . 1 N
N4 0.6783(2) 0.83309(16) 0.05763(18) 0.0377(5) Uani d . 1 N
O9 1.0381(2) 0.40666(15) 0.87474(15) 0.0520(5) Uani d . 1 O
C10 0.5258(3) 0.4213(2) 0.61590(19) 0.0346(6) Uani d . 1 C
C7 0.4388(3) 0.28241(19) 0.41523(19) 0.0332(5) Uani d . 1 C
O8 0.5255(2) 0.13710(15) 0.27937(16) 0.0565(6) Uani d . 1 O
N2 0.5966(3) 0.84638(17) 0.20899(18) 0.0457(6) Uani d . 1 N
C15 0.2264(3) 0.3842(2) 0.3837(2) 0.0391(6) Uani d . 1 C
H15 0.1940 0.3387 0.3172 0.047 Uiso calc R 1 H
C21 0.9063(3) 0.1348(2) 0.52381(19) 0.0363(6) Uani d . 1 C
O7 0.3977(3) 0.26754(17) 0.22709(15) 0.0622(6) Uani d . 1 O
C12 0.3175(3) 0.5220(2) 0.5820(2) 0.0368(6) Uani d . 1 C
H12 0.3470 0.5686 0.6483 0.044 Uiso calc R 1 H
C2 0.4637(3) 0.8865(2) 0.1668(2) 0.0490(7) Uani d . 1 C
H2A 0.4782 0.9620 0.1896 0.059 Uiso calc R 1 H
H2B 0.3852 0.8676 0.1920 0.059 Uiso calc R 1 H
C4 0.4011(3) 0.73076(19) 0.0216(2) 0.0365(6) Uani d . 1 C
H4A 0.3750 0.7026 -0.0520 0.044 Uiso calc R 1 H
H4B 0.3213 0.7108 0.0450 0.044 Uiso calc R 1 H
C24 0.7008(3) 0.0231(2) 0.5700(2) 0.0522(8) Uani d . 1 C
H24 0.6321 -0.0141 0.5851 0.063 Uiso calc R 1 H
C8 0.5539(3) 0.2665(2) 0.4831(2) 0.0420(6) Uani d . 1 C
H8 0.6051 0.2090 0.4624 0.050 Uiso calc R 1 H
C3 0.5436(3) 0.8737(2) 0.0188(2) 0.0403(6) Uani d . 1 C
H3A 0.5590 0.9491 0.0403 0.048 Uiso calc R 1 H
H3B 0.5186 0.8465 -0.0549 0.048 Uiso calc R 1 H
C19 1.0808(3) 0.2842(3) 0.5726(2) 0.0499(8) Uani d . 1 C
H19 1.1459 0.3234 0.5565 0.060 Uiso calc R 1 H
C18 1.0567(3) 0.3197(2) 0.6696(2) 0.0418(6) Uani d . 1 C
H18 1.1064 0.3817 0.7173 0.050 Uiso calc R 1 H
C1 0.5738(3) 0.7324(2) 0.1742(2) 0.0414(6) Uani d . 1 C
H1A 0.4974 0.7122 0.2004 0.050 Uiso calc R 1 H
H1B 0.6618 0.7055 0.2012 0.050 Uiso calc R 1 H
N6 1.0323(4) 0.1587(3) 0.4019(2) 0.0632(8) Uani d D 1 N
C22 0.8248(3) 0.0429(2) 0.4513(2) 0.0506(8) Uani d . 1 C
H22 0.8401 0.0191 0.3864 0.061 Uiso calc R 1 H
C13 0.1968(3) 0.5368(2) 0.5185(2) 0.0487(7) Uani d . 1 C
H13 0.1449 0.5934 0.5412 0.058 Uiso calc R 1 H
C25 0.7772(3) 0.1114(2) 0.6428(2) 0.0384(6) Uani d . 1 C
H25 0.7599 0.1331 0.7071 0.046 Uiso calc R 1 H
C6 0.7130(3) 0.8750(2) 0.1692(2) 0.0470(7) Uani d . 1 C
H6C 0.8015 0.8486 0.1962 0.056 Uiso calc R 1 H
H6D 0.7299 0.9504 0.1921 0.056 Uiso calc R 1 H
C9 0.5959(3) 0.3349(2) 0.5831(2) 0.0452(7) Uani d . 1 C
H9 0.6733 0.3215 0.6284 0.054 Uiso calc R 1 H
C14 0.1507(3) 0.4668(2) 0.4188(2) 0.0470(7) Uani d . 1 C
H14 0.0673 0.4767 0.3759 0.056 Uiso calc R 1 H
O6 0.2676(2) 0.13967(18) 0.26284(19) 0.0741(7) Uani d . 1 O
C20 1.0109(3) 0.1933(3) 0.5006(2) 0.0447(7) Uani d . 1 C
C23 0.7256(4) -0.0112(2) 0.4734(2) 0.0568(9) Uani d . 1 C
H23 0.6738 -0.0714 0.4240 0.068 Uiso calc R 1 H
O13 0.8266(3) 0.3896(2) 0.2123(2) 0.0630(6) Uani d D 1 O
O12 0.0477(5) 0.3750(4) 0.1161(3) 0.1066(12) Uani d D 1 O
O14 0.7929(4) 0.1954(2) 0.2500(2) 0.0682(7) Uani d D 1 O
H13B 0.789(4) 0.338(3) 0.218(4) 0.12(2) Uiso d D 1 H
H13A 0.891(4) 0.378(3) 0.177(3) 0.084(14) Uiso d D 1 H
H5F 0.810(4) 0.109(2) 0.1130(18) 0.053(10) Uiso d D 1 H
H5E 0.748(3) 0.104(3) 0.018(2) 0.061(11) Uiso d D 1 H
H4C 1.180(4) 0.178(3) 0.114(2) 0.084(14) Uiso d D 1 H
H4D 1.183(4) 0.155(3) 0.016(3) 0.088(15) Uiso d D 1 H
H3D 0.857(3) -0.009(3) -0.187(3) 0.074(13) Uiso d D 1 H
H3C 0.934(4) 0.081(2) -0.158(3) 0.081(13) Uiso d D 1 H
H1D 0.204(3) 0.482(3) -0.016(2) 0.063(11) Uiso d D 1 H
H1C 0.250(3) 0.554(2) 0.078(2) 0.049(9) Uiso d D 1 H
H14A 0.856(4) 0.187(3) 0.293(3) 0.088(16) Uiso d D 1 H
H2D 0.681(3) 0.469(3) 0.173(3) 0.081(13) Uiso d D 1 H
H2C 0.544(3) 0.500(3) 0.193(2) 0.064(11) Uiso d D 1 H
H14B 0.719(4) 0.175(4) 0.259(4) 0.13(2) Uiso d D 1 H
H12B 0.021(8) 0.315(3) 0.070(4) 0.18(4) Uiso d D 1 H
H12A 0.055(10) 0.424(3) 0.092(5) 0.23(4) Uiso d D 1 H
H5A 0.573(4) 0.554(2) 0.715(3) 0.075(13) Uiso d D 1 H
H5B 0.653(3) 0.478(3) 0.746(2) 0.060(10) Uiso d D 1 H
H6B 1.106(3) 0.193(3) 0.403(3) 0.077(13) Uiso d D 1 H
H6A 1.014(5) 0.092(2) 0.382(3) 0.082(15) Uiso d D 1 H
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cd1 O2 2_665 . 180.0 yes
O2 Cd1 O1 2_665 . 87.59(8) ?
O2 Cd1 O1 . . 92.41(8) ?
O2 Cd1 O1 2_665 2_665 92.41(8) ?
O2 Cd1 O1 . 2_665 87.59(8) ?
O1 Cd1 O1 . 2_665 180.0 ?
O2 Cd1 N1 2_665 . 90.69(7) yes
O2 Cd1 N1 . . 89.31(7) yes
O1 Cd1 N1 . . 89.37(7) yes
O1 Cd1 N1 2_665 . 90.64(7) ?
O2 Cd1 N1 2_665 2_665 89.31(7) ?
O2 Cd1 N1 . 2_665 90.69(7) ?
O1 Cd1 N1 . 2_665 90.64(7) ?
O1 Cd1 N1 2_665 2_665 89.36(7) ?
N1 Cd1 N1 . 2_665 179.9990(10) ?
C5 N1 C1 . . 107.2(2) ?
C5 N1 C4 . . 107.26(19) ?
C1 N1 C4 . . 107.9(2) ?
C5 N1 Cd1 . . 108.97(14) ?
C1 N1 Cd1 . . 113.67(15) ?
C4 N1 Cd1 . . 111.53(14) ?
Cd1 O1 H1D . . 118(2) ?
Cd1 O1 H1C . . 126(2) ?
H1D O1 H1C . . 111(3) ?
Cd1 O2 H2D . . 124(2) ?
Cd1 O2 H2C . . 111(2) ?
H2D O2 H2C . . 114(2) ?
O4 Cd2 O4 2_755 . 180.0 ?
O4 Cd2 O5 2_755 . 88.84(8) ?
O4 Cd2 O5 . . 91.16(8) yes
O4 Cd2 O5 2_755 2_755 91.16(8) ?
O4 Cd2 O5 . 2_755 88.84(8) ?
O5 Cd2 O5 . 2_755 180.0 ?
O4 Cd2 O3 2_755 2_755 86.17(8) ?
O4 Cd2 O3 . 2_755 93.83(8) ?
O5 Cd2 O3 . 2_755 86.99(9) ?
O5 Cd2 O3 2_755 2_755 93.01(9) ?
O4 Cd2 O3 2_755 . 93.83(8) ?
O4 Cd2 O3 . . 86.17(8) yes
O5 Cd2 O3 . . 93.01(9) yes
O5 Cd2 O3 2_755 . 86.99(9) ?
O3 Cd2 O3 2_755 . 180.0 ?
Cd2 O4 H4C . . 119(3) ?
Cd2 O4 H4D . . 108(3) ?
H4C O4 H4D . . 110(4) ?
Cd2 O5 H5F . . 122(2) ?
Cd2 O5 H5E . . 124(2) ?
H5F O5 H5E . . 106(3) ?
Cd2 O3 H3D . . 111(3) ?
Cd2 O3 H3C . . 122(3) ?
H3D O3 H3C . . 108(4) ?
O11 S2 O9 . . 112.09(12) ?
O11 S2 O10 . . 112.19(14) ?
O9 S2 O10 . . 111.48(12) ?
O11 S2 C17 . . 107.39(12) ?
O9 S2 C17 . . 106.55(13) ?
O10 S2 C17 . . 106.76(11) ?
O7 S1 O8 . . 112.16(15) ?
O7 S1 O6 . . 110.81(16) ?
O8 S1 O6 . . 112.90(14) ?
O7 S1 C7 . . 107.08(12) ?
O8 S1 C7 . . 106.69(12) ?
O6 S1 C7 . . 106.79(14) ?
C11 C16 C15 . . 117.9(2) ?
C11 C16 C7 . . 118.6(2) ?
C15 C16 C7 . . 123.5(2) ?
C18 C17 C26 . . 120.4(2) ?
C18 C17 S2 . . 118.5(2) ?
C26 C17 S2 . . 121.08(19) ?
C25 C26 C21 . . 117.8(2) ?
C25 C26 C17 . . 123.6(2) ?
C21 C26 C17 . . 118.6(2) ?
C12 C11 C16 . . 119.2(2) ?
C12 C11 C10 . . 121.5(2) ?
C16 C11 C10 . . 119.3(2) ?
C10 N5 H5A . . 110(3) ?
C10 N5 H5B . . 111(2) ?
H5A N5 H5B . . 116(3) ?
N4 C5 N1 . . 112.3(2) ?
N4 C5 H5C . . 109.1 ?
N1 C5 H5C . . 109.1 ?
N4 C5 H5D . . 109.1 ?
N1 C5 H5D . . 109.1 ?
H5C C5 H5D . . 107.9 ?
C4 N3 C3 . . 108.5(2) ?
C4 N3 C2 . . 108.6(2) ?
C3 N3 C2 . . 108.2(2) ?
C3 N4 C6 . . 108.1(2) ?
C3 N4 C5 . . 108.5(2) ?
C6 N4 C5 . . 108.2(2) ?
C9 C10 N5 . . 120.6(2) ?
C9 C10 C11 . . 119.5(2) ?
N5 C10 C11 . . 119.8(2) ?
C8 C7 C16 . . 120.0(2) ?
C8 C7 S1 . . 118.0(2) ?
C16 C7 S1 . . 122.00(19) ?
C6 N2 C1 . . 108.2(2) ?
C6 N2 C2 . . 108.2(2) ?
C1 N2 C2 . . 108.9(2) ?
C14 C15 C16 . . 120.9(3) ?
C14 C15 H15 . . 119.6 ?
C16 C15 H15 . . 119.6 ?
C22 C21 C26 . . 118.4(3) ?
C22 C21 C20 . . 122.4(3) ?
C26 C21 C20 . . 119.2(2) ?
C13 C12 C11 . . 121.3(3) ?
C13 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
N2 C2 N3 . . 111.9(2) ?
N2 C2 H2A . . 109.2 ?
N3 C2 H2A . . 109.2 ?
N2 C2 H2B . . 109.2 ?
N3 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
N3 C4 N1 . . 112.02(19) ?
N3 C4 H4A . . 109.2 ?
N1 C4 H4A . . 109.2 ?
N3 C4 H4B . . 109.2 ?
N1 C4 H4B . . 109.2 ?
H4A C4 H4B . . 107.9 ?
C25 C24 C23 . . 120.1(3) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C7 C8 C9 . . 121.0(3) ?
C7 C8 H8 . . 119.5 ?
C9 C8 H8 . . 119.5 ?
N3 C3 N4 . . 111.8(2) ?
N3 C3 H3A . . 109.3 ?
N4 C3 H3A . . 109.3 ?
N3 C3 H3B . . 109.3 ?
N4 C3 H3B . . 109.3 ?
H3A C3 H3B . . 107.9 ?
C20 C19 C18 . . 121.5(3) ?
C20 C19 H19 . . 119.3 ?
C18 C19 H19 . . 119.3 ?
C17 C18 C19 . . 120.8(3) ?
C17 C18 H18 . . 119.6 ?
C19 C18 H18 . . 119.6 ?
N2 C1 N1 . . 112.1(2) ?
N2 C1 H1A . . 109.2 ?
N1 C1 H1A . . 109.2 ?
N2 C1 H1B . . 109.2 ?
N1 C1 H1B . . 109.2 ?
H1A C1 H1B . . 107.9 ?
C20 N6 H6B . . 108(3) ?
C20 N6 H6A . . 104(3) ?
H6B N6 H6A . . 129(4) ?
C23 C22 C21 . . 122.0(3) ?
C23 C22 H22 . . 119.0 ?
C21 C22 H22 . . 119.0 ?
C12 C13 C14 . . 119.8(3) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C24 C25 C26 . . 121.7(3) ?
C24 C25 H25 . . 119.2 ?
C26 C25 H25 . . 119.2 ?
N2 C6 N4 . . 112.1(2) ?
N2 C6 H6C . . 109.2 ?
N4 C6 H6C . . 109.2 ?
N2 C6 H6D . . 109.2 ?
N4 C6 H6D . . 109.2 ?
H6C C6 H6D . . 107.9 ?
C10 C9 C8 . . 121.3(3) ?
C10 C9 H9 . . 119.3 ?
C8 C9 H9 . . 119.3 ?
C15 C14 C13 . . 120.9(3) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C19 C20 N6 . . 121.6(3) ?
C19 C20 C21 . . 119.5(3) ?
N6 C20 C21 . . 118.8(3) ?
C22 C23 C24 . . 120.0(3) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
H13B O13 H13A . . 116(3) ?
H12B O12 H12A . . 114(4) ?
H14A O14 H14B . . 104(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O2 2_665 2.2804(18) ?
Cd1 O2 . 2.2804(18) yes
Cd1 O1 . 2.3025(19) yes
Cd1 O1 2_665 2.3026(19) ?
Cd1 N1 . 2.3732(19) yes
Cd1 N1 2_665 2.3733(19) ?
N1 C5 . 1.479(3) ?
N1 C1 . 1.493(3) ?
N1 C4 . 1.497(3) ?
O1 H1D . 0.82(2) ?
O1 H1C . 0.83(2) ?
O2 H2D . 0.85(2) ?
O2 H2C . 0.86(2) ?
Cd2 O4 2_755 2.257(2) ?
Cd2 O4 . 2.257(2) yes
Cd2 O5 . 2.280(2) yes
Cd2 O5 2_755 2.280(2) ?
Cd2 O3 2_755 2.288(2) ?
Cd2 O3 . 2.289(2) yes
O4 H4C . 0.80(2) ?
O4 H4D . 0.84(3) ?
O5 H5F . 0.84(2) ?
O5 H5E . 0.83(2) ?
O3 H3D . 0.81(2) ?
O3 H3C . 0.81(2) ?
S2 O11 . 1.448(2) ?
S2 O9 . 1.453(2) ?
S2 O10 . 1.4562(19) ?
S2 C17 . 1.776(3) ?
S1 O7 . 1.444(2) ?
S1 O8 . 1.446(2) ?
S1 O6 . 1.454(2) ?
S1 C7 . 1.764(3) ?
C16 C11 . 1.421(3) ?
C16 C15 . 1.424(3) ?
C16 C7 . 1.427(3) ?
C17 C18 . 1.361(4) ?
C17 C26 . 1.430(3) ?
C26 C25 . 1.413(4) ?
C26 C21 . 1.422(3) ?
C11 C12 . 1.413(4) ?
C11 C10 . 1.427(3) ?
N5 C10 . 1.412(3) ?
N5 H5A . 0.84(2) ?
N5 H5B . 0.85(2) ?
C5 N4 . 1.473(3) ?
C5 H5C . 0.9700 ?
C5 H5D . 0.9700 ?
N3 C4 . 1.466(3) ?
N3 C3 . 1.468(4) ?
N3 C2 . 1.471(4) ?
N4 C3 . 1.471(3) ?
N4 C6 . 1.471(4) ?
C10 C9 . 1.363(4) ?
C7 C8 . 1.364(4) ?
N2 C6 . 1.464(4) ?
N2 C1 . 1.465(3) ?
N2 C2 . 1.469(4) ?
C15 C14 . 1.363(4) ?
C15 H15 . 0.9300 ?
C21 C22 . 1.413(4) ?
C21 C20 . 1.434(4) ?
C12 C13 . 1.358(4) ?
C12 H12 . 0.9300 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C24 C25 . 1.366(4) ?
C24 C23 . 1.393(5) ?
C24 H24 . 0.9300 ?
C8 C9 . 1.393(4) ?
C8 H8 . 0.9300 ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C19 C20 . 1.365(4) ?
C19 C18 . 1.396(4) ?
C19 H19 . 0.9300 ?
C18 H18 . 0.9300 ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
N6 C20 . 1.408(4) ?
N6 H6B . 0.84(2) ?
N6 H6A . 0.86(2) ?
C22 C23 . 1.349(5) ?
C22 H22 . 0.9300 ?
C13 C14 . 1.399(4) ?
C13 H13 . 0.9300 ?
C25 H25 . 0.9300 ?
C6 H6C . 0.9700 ?
C6 H6D . 0.9700 ?
C9 H9 . 0.9300 ?
C14 H14 . 0.9300 ?
C23 H23 . 0.9300 ?
O13 H13B . 0.82(2) ?
O13 H13A . 0.87(2) ?
O12 H12B . 0.85(3) ?
O12 H12A . 0.86(3) ?
O14 H14A . 0.80(3) ?
O14 H14B . 0.81(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O14 H14B O8 . 0.81(3) 2.01(3) 2.826(4) 174(6) yes
O14 H14A N6 . 0.80(3) 2.15(3) 2.950(4) 176(4) yes
O13 H13B O14 . 0.82(2) 2.14(3) 2.906(4) 154(4) yes
O13 H13A O12 1_655 0.87(2) 1.89(2) 2.755(5) 170(4) yes
O12 H12A O9 2_666 0.86(3) 2.42(6) 3.071(4) 133(7) yes
N5 H5A O7 2_666 0.84(2) 2.29(3) 3.094(4) 160(3) yes
O2 H2D O13 . 0.85(2) 1.88(2) 2.722(3) 172(3) yes
O2 H2C N5 2_666 0.86(2) 1.90(2) 2.753(3) 171(3) yes
O1 H1D O9 1_454 0.82(2) 1.94(2) 2.753(3) 174(3) yes
O1 H1C O10 2_666 0.83(2) 1.88(2) 2.706(3) 175(3) yes
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_site_symmetry_1
_geom_torsion
O2 Cd1 N1 C5 2_665 -74.13(16)
O2 Cd1 N1 C5 . 105.87(16)
O1 Cd1 N1 C5 . -161.71(16)
O1 Cd1 N1 C5 2_665 18.29(16)
O2 Cd1 N1 C1 2_665 166.37(18)
O2 Cd1 N1 C1 . -13.63(18)
O1 Cd1 N1 C1 . 78.78(18)
O1 Cd1 N1 C1 2_665 -101.22(18)
O2 Cd1 N1 C4 2_665 44.09(16)
O2 Cd1 N1 C4 . -135.91(16)
O1 Cd1 N1 C4 . -43.49(17)
O1 Cd1 N1 C4 2_665 136.51(17)
O11 S2 C17 C18 . -123.3(2)
O9 S2 C17 C18 . -3.1(2)
O10 S2 C17 C18 . 116.2(2)
O11 S2 C17 C26 . 57.1(2)
O9 S2 C17 C26 . 177.41(19)
O10 S2 C17 C26 . -63.4(2)
C18 C17 C26 C25 . -177.6(2)
S2 C17 C26 C25 . 1.9(3)
C18 C17 C26 C21 . 0.9(3)
S2 C17 C26 C21 . -179.58(17)
C15 C16 C11 C12 . -1.1(3)
C7 C16 C11 C12 . 179.2(2)
C15 C16 C11 C10 . 179.1(2)
C7 C16 C11 C10 . -0.6(3)
C1 N1 C5 N4 . -57.9(3)
C4 N1 C5 N4 . 57.8(3)
Cd1 N1 C5 N4 . 178.68(16)
N1 C5 N4 C3 . -58.6(3)
N1 C5 N4 C6 . 58.4(3)
C12 C11 C10 C9 . 175.8(3)
C16 C11 C10 C9 . -4.4(4)
C12 C11 C10 N5 . -1.6(4)
C16 C11 C10 N5 . 178.1(2)
C11 C16 C7 C8 . 4.6(4)
C15 C16 C7 C8 . -175.1(3)
C11 C16 C7 S1 . -171.90(18)
C15 C16 C7 S1 . 8.4(4)
O7 S1 C7 C8 . -126.7(2)
O8 S1 C7 C8 . -6.5(3)
O6 S1 C7 C8 . 114.5(2)
O7 S1 C7 C16 . 49.8(2)
O8 S1 C7 C16 . 170.1(2)
O6 S1 C7 C16 . -68.9(2)
C11 C16 C15 C14 . 0.8(4)
C7 C16 C15 C14 . -179.5(3)
C25 C26 C21 C22 . 0.2(3)
C17 C26 C21 C22 . -178.3(2)
C25 C26 C21 C20 . 179.5(2)
C17 C26 C21 C20 . 0.9(3)
C16 C11 C12 C13 . 0.4(4)
C10 C11 C12 C13 . -179.8(3)
C6 N2 C2 N3 . 58.4(3)
C1 N2 C2 N3 . -59.0(3)
C4 N3 C2 N2 . 59.0(3)
C3 N3 C2 N2 . -58.5(3)
C3 N3 C4 N1 . 59.1(3)
C2 N3 C4 N1 . -58.4(3)
C5 N1 C4 N3 . -58.1(3)
C1 N1 C4 N3 . 57.1(3)
Cd1 N1 C4 N3 . -177.37(17)
C16 C7 C8 C9 . -3.6(4)
S1 C7 C8 C9 . 173.0(2)
C4 N3 C3 N4 . -59.0(3)
C2 N3 C3 N4 . 58.6(3)
C6 N4 C3 N3 . -58.5(3)
C5 N4 C3 N3 . 58.6(3)
C26 C17 C18 C19 . -1.1(4)
S2 C17 C18 C19 . 179.3(2)
C20 C19 C18 C17 . -0.5(4)
C6 N2 C1 N1 . -59.3(3)
C2 N2 C1 N1 . 58.1(3)
C5 N1 C1 N2 . 58.4(3)
C4 N1 C1 N2 . -56.9(3)
Cd1 N1 C1 N2 . 178.87(18)
C26 C21 C22 C23 . -0.1(4)
C20 C21 C22 C23 . -179.3(3)
C11 C12 C13 C14 . 0.6(4)
C23 C24 C25 C26 . 0.4(4)
C21 C26 C25 C24 . -0.4(4)
C17 C26 C25 C24 . 178.1(3)
C1 N2 C6 N4 . 59.3(3)
C2 N2 C6 N4 . -58.6(3)
C3 N4 C6 N2 . 58.6(3)
C5 N4 C6 N2 . -58.7(3)
N5 C10 C9 C8 . -177.0(3)
C11 C10 C9 C8 . 5.5(4)
C7 C8 C9 C10 . -1.5(5)
C16 C15 C14 C13 . 0.2(4)
C12 C13 C14 C15 . -0.9(5)
C18 C19 C20 N6 . 178.4(3)
C18 C19 C20 C21 . 2.4(4)
C22 C21 C20 C19 . 176.7(3)
C26 C21 C20 C19 . -2.5(4)
C22 C21 C20 N6 . 0.6(4)
C26 C21 C20 N6 . -178.6(3)
C21 C22 C23 C24 . 0.1(5)
C25 C24 C23 C22 . -0.3(5)
