#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/74/2207407.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_2207407
loop_
_publ_author_name
'Huo, Li-Hua'
'Gao, Shan'
'Ng, Seik Weng'
_publ_section_title
;μ-3-(Carboxylatomethoxy)phenylsulfanylacetato-κO:O'-bis[aquabis(1,10-phenanthroline-κ²N,N')cadmium(II)]
 dinitrate
;
_journal_coeditor_code           XU6065
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2357
_journal_page_last               m2358
_journal_paper_doi               10.1107/S1600536805033271
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cd2 (C10 H9 O5 S) (C12 H8 N2)4 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C58 H44 Cd2 N8 O7 S 2+ , 2N O3 -'
_chemical_formula_sum            'C58 H44 Cd2 N10 O13 S'
_chemical_formula_weight         1345.89
_chemical_name_systematic
;
μ-3-(Carboxylatomethoxy)phenylsulfanylacetato-\kO:O'-bis[aquabis(1,10-
phenanthroline-κ²N,N')cadmium(II)] dinitrate
;
_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           SHELXL97
_cell_angle_alpha                96.70(3)
_cell_angle_beta                 100.37(3)
_cell_angle_gamma                101.49(3)
_cell_formula_units_Z            1
_cell_length_a                   8.157(2)
_cell_length_b                   12.355(3)
_cell_length_c                   13.932(3)
_cell_measurement_reflns_used    12523
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1336.4(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       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  0.020
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13173
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.044
_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)+(0.096P)²+0.2549P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.132
_refine_ls_wR_factor_ref         0.140
_reflns_number_gt                5103
_reflns_number_total             6052
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6065.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2207407
_cod_database_fobs_code          2207407
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 0.52585(3) 0.24422(2) 0.78603(2) 0.04720(10) Uani d . 1 . . Cd
S1 0.2069(4) 0.4780(3) 0.5691(2) 0.0872(8) Uani d PD 0.50 A -1 S
O1' 0.7944(8) 0.6384(5) 0.5160(4) 0.064(2) Uani d PD 0.50 A -1 O
O1 0.3460(4) 0.3174(3) 0.6819(3) 0.0691(8) Uani d . 1 . . O
O2 0.0987(8) 0.2129(6) 0.6730(6) 0.204(5) Uani d . 1 . . O
O3 0.3613(9) -0.0807(5) 0.7466(4) 0.216(5) Uani d D 1 . . O
O4 0.2270(7) -0.1326(4) 0.8488(3) 0.109(2) Uani d D 1 . . O
O5 0.2158(7) -0.2429(3) 0.7191(3) 0.105(2) Uani d D 1 . . O
O1W 0.2839(5) 0.1308(3) 0.8153(2) 0.0717(8) Uani d . 1 . . O
N1 0.5746(4) 0.3352(2) 0.9505(2) 0.0468(6) Uani d . 1 . . N
N2 0.7239(4) 0.4173(3) 0.8056(2) 0.0513(7) Uani d . 1 . . N
N3 0.6777(4) 0.1072(3) 0.8332(2) 0.0511(7) Uani d . 1 . . N
N4 0.6153(4) 0.1659(3) 0.6494(2) 0.0517(7) Uani d . 1 . . N
N5 0.2684(4) -0.1531(3) 0.7716(2) 0.0597(8) Uani d D 1 . . N
C1 0.5012(6) 0.2964(4) 1.0207(3) 0.0568(9) Uani d . 1 . . C
C2 0.5329(6) 0.3538(4) 1.1160(3) 0.0630(10) Uani d . 1 . . C
C3 0.6424(6) 0.4569(4) 1.1388(3) 0.0670(10) Uani d . 1 . . C
C4 0.7238(5) 0.5011(4) 1.0690(3) 0.0580(10) Uani d . 1 . . C
C5 0.8422(6) 0.6073(4) 1.0863(4) 0.0680(10) Uani d . 1 . . C
C6 0.9160(6) 0.6460(4) 1.0165(4) 0.0710(10) Uani d . 1 . . C
C7 0.8803(5) 0.5850(3) 0.9179(4) 0.0600(10) Uani d . 1 . . C
C8 0.9547(6) 0.6236(4) 0.8427(5) 0.0710(10) Uani d . 1 . . C
C9 0.9101(7) 0.5603(4) 0.7504(4) 0.0750(10) Uani d . 1 . . C
C10 0.7953(6) 0.4580(4) 0.7343(4) 0.0670(10) Uani d . 1 . . C
C11 0.7645(5) 0.4797(3) 0.8966(3) 0.0477(8) Uani d . 1 . . C
C12 0.6860(5) 0.4371(3) 0.9725(3) 0.0472(8) Uani d . 1 . . C
C13 0.7028(7) 0.0749(4) 0.9212(3) 0.0640(10) Uani d . 1 . . C
C14 0.7799(7) -0.0126(4) 0.9427(4) 0.0720(10) Uani d . 1 . . C
C15 0.8367(7) -0.0675(4) 0.8674(4) 0.0770(10) Uani d . 1 . . C
C16 0.8121(6) -0.0380(3) 0.7741(4) 0.0610(10) Uani d . 1 . . C
C17 0.8678(7) -0.0928(4) 0.6940(4) 0.0770(10) Uani d . 1 . . C
C18 0.8410(6) -0.0601(4) 0.6041(4) 0.0760(10) Uani d . 1 . . C
C19 0.7575(5) 0.0286(4) 0.5857(3) 0.0600(10) Uani d . 1 . . C
C20 0.7257(6) 0.0643(4) 0.4928(3) 0.0700(10) Uani d . 1 . . C
C21 0.6409(6) 0.1473(4) 0.4802(3) 0.0680(10) Uani d . 1 . . C
C22 0.5860(6) 0.1953(4) 0.5607(3) 0.0630(10) Uani d . 1 . . C
C23 0.7006(5) 0.0840(3) 0.6624(3) 0.0494(8) Uani d . 1 . . C
C24 0.7310(5) 0.0509(3) 0.7601(3) 0.0500(8) Uani d . 1 . . C
C25 0.1930(6) 0.2827(4) 0.6482(3) 0.0630(10) Uani d D 1 . . C
C26 0.093(2) 0.3460(10) 0.5790(10) 0.076(3) Uani d PD 0.50 A -1 C
C26' 0.886(2) 0.664(2) 0.4380(10) 0.076(3) Uani d PD 0.50 . -1 C
C27 0.3708(8) 0.4596(6) 0.5117(5) 0.064(4) Uani d PGDU 0.50 A -1 C
C28 0.3592(7) 0.3687(5) 0.4399(5) 0.075(3) Uani d PGU 0.50 A -1 C
C29 0.4908(9) 0.3661(4) 0.3892(4) 0.080(3) Uani d PGU 0.50 A -1 C
C30 0.6338(8) 0.4543(5) 0.4103(5) 0.073(2) Uani d PGU 0.50 A -1 C
C31 0.6453(8) 0.5452(5) 0.4821(5) 0.069(5) Uani d PGDU 0.50 A -1 C
C32 0.5140(10) 0.5478(5) 0.5328(5) 0.072(2) Uani d PGU 0.50 A -1 C
H1W1 0.1985 0.1480 0.7862 0.086 Uiso calc R 1 . . H
H1W2 0.2814 0.0653 0.7953 0.086 Uiso calc R 1 . . H
H1 0.4245 0.2271 1.0052 0.068 Uiso calc R 1 . . H
H2 0.4807 0.3228 1.1637 0.076 Uiso calc R 1 . . H
H3 0.6621 0.4974 1.2020 0.081 Uiso calc R 1 . . H
H5 0.8678 0.6504 1.1487 0.081 Uiso calc R 1 . . H
H6 0.9936 0.7149 1.0315 0.085 Uiso calc R 1 . . H
H8 1.0341 0.6916 0.8547 0.085 Uiso calc R 1 . . H
H9 0.9568 0.5861 0.6989 0.090 Uiso calc R 1 . . H
H10 0.7666 0.4159 0.6714 0.081 Uiso calc R 1 . . H
H13 0.6665 0.1134 0.9719 0.077 Uiso calc R 1 . . H
H14 0.7927 -0.0333 1.0052 0.086 Uiso calc R 1 . . H
H15 0.8920 -0.1250 0.8797 0.092 Uiso calc R 1 . . H
H17 0.9226 -0.1511 0.7036 0.093 Uiso calc R 1 . . H
H18 0.8782 -0.0966 0.5527 0.092 Uiso calc R 1 . . H
H20 0.7630 0.0308 0.4400 0.084 Uiso calc R 1 . . H
H21 0.6201 0.1716 0.4193 0.081 Uiso calc R 1 . . H
H22 0.5254 0.2509 0.5515 0.076 Uiso calc R 1 . . H
H26A -0.0101 0.3533 0.6016 0.092 Uiso calc PR 0.50 A -1 H
H26B 0.0583 0.3008 0.5132 0.092 Uiso calc PR 0.50 A -1 H
H26C 0.9108 0.5954 0.4095 0.092 Uiso calc PR 0.50 . -1 H
H26D 0.9957 0.7141 0.4692 0.092 Uiso calc PR 0.50 . -1 H
H28 0.2635 0.3096 0.4258 0.090 Uiso calc PR 0.50 A -1 H
H29 0.4830 0.3053 0.3411 0.096 Uiso calc PR 0.50 A -1 H
H30 0.7218 0.4526 0.3763 0.088 Uiso calc PR 0.50 A -1 H
H32 0.5216 0.6086 0.5808 0.087 Uiso calc PR 0.50 A -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
O1 Cd1 O1W . . 86.80(10) yes
O1 Cd1 N1 . . 111.70(10) yes
O1 Cd1 N2 . . 86.50(10) yes
O1 Cd1 N3 . . 155.00(10) yes
O1 Cd1 N4 . . 88.60(10) yes
O1W Cd1 N1 . . 87.60(10) yes
O1W Cd1 N2 . . 152.80(10) yes
O1W Cd1 N3 . . 87.80(10) yes
O1W Cd1 N4 . . 112.10(10) yes
N1 Cd1 N2 . . 70.70(10) yes
N1 Cd1 N3 . . 92.40(10) yes
N1 Cd1 N4 . . 153.00(10) yes
N2 Cd1 N3 . . 108.60(10) yes
N2 Cd1 N4 . . 94.00(10) yes
N3 Cd1 N4 . . 70.90(10) yes
C27 S1 C26 . . 107.4(7) no
C26' O1' C31 . . 112.6(9) no
C25 O1 Cd1 . . 129.3(3) no
C1 N1 C12 . . 118.6(3) no
C1 N1 Cd1 . . 125.5(3) no
C12 N1 Cd1 . . 115.9(2) no
C10 N2 C11 . . 118.4(4) no
C10 N2 Cd1 . . 125.3(3) no
C11 N2 Cd1 . . 116.2(3) no
C13 N3 C24 . . 117.4(4) no
C13 N3 Cd1 . . 126.6(3) no
C24 N3 Cd1 . . 115.7(3) no
C22 N4 C23 . . 118.2(4) no
C22 N4 Cd1 . . 124.6(3) no
C23 N4 Cd1 . . 117.2(2) no
O3 N5 O4 . . 117.4(4) no
O3 N5 O5 . . 120.1(4) no
O4 N5 O5 . . 122.5(4) no
N1 C1 C2 . . 123.2(4) no
Cd1 O1W H1W1 . . 109.5 no
C3 C2 C1 . . 118.8(4) no
C2 C3 C4 . . 120.6(4) no
C3 C4 C12 . . 117.6(4) no
C3 C4 C5 . . 124.6(4) no
C12 C4 C5 . . 117.8(4) no
C6 C5 C4 . . 122.1(4) no
C5 C6 C7 . . 122.1(4) no
C8 C7 C11 . . 118.2(4) no
C8 C7 C6 . . 123.5(4) no
C11 C7 C6 . . 118.3(4) no
C9 C8 C7 . . 119.3(4) no
C8 C9 C10 . . 119.7(5) no
N2 C10 C9 . . 122.6(5) no
N2 C11 C7 . . 121.9(4) no
N2 C11 C12 . . 118.5(3) no
C7 C11 C12 . . 119.7(4) no
N1 C12 C4 . . 121.2(4) no
N1 C12 C11 . . 118.8(3) no
C4 C12 C11 . . 120.1(4) no
N3 C13 C14 . . 124.3(5) no
C15 C14 C13 . . 117.3(5) no
C16 C15 C14 . . 120.7(4) no
C15 C16 C24 . . 117.4(4) no
C15 C16 C17 . . 122.6(4) no
C24 C16 C17 . . 120.1(4) no
C18 C17 C16 . . 120.1(5) no
C17 C18 C19 . . 122.0(4) no
C23 C19 C20 . . 116.9(4) no
C23 C19 C18 . . 119.4(5) no
C20 C19 C18 . . 123.7(4) no
C21 C20 C19 . . 120.4(4) no
C20 C21 C22 . . 118.3(4) no
N4 C22 C21 . . 123.5(5) no
N4 C23 C19 . . 122.7(4) no
N4 C23 C24 . . 118.1(3) no
C19 C23 C24 . . 119.2(4) no
N3 C24 C16 . . 122.9(4) no
N3 C24 C23 . . 118.0(3) no
C16 C24 C23 . . 119.2(4) no
O2 C25 O1 . . 127.7(5) no
O2 C25 C26 . . 110.0(6) no
O1 C25 C26 . . 121.3(6) no
O2 C25 C26' . 2_666 115.3(7) no
O1 C25 C26' . 2_666 117.0(6) no
C25 C26 S1 . . 114.3(7) no
O1' C26' C25 . 2_666 120.4(8) no
C28 C27 C32 . . 120.0 no
C28 C27 S1 . . 123.6(4) no
C32 C27 S1 . . 116.0(4) no
C27 C28 C29 . . 120.0 no
C30 C29 C28 . . 120.0 no
C29 C30 C31 . . 120.0 no
C32 C31 C30 . . 120.0 no
C32 C31 O1' . . 114.9(5) no
C30 C31 O1' . . 124.9(5) no
C31 C32 C27 . . 120.0 no
Cd1 O1W H1W2 . . 109.5 no
H1W1 O1W H1W2 . . 109.5 no
N1 C1 H1 . . 118.4 no
C2 C1 H1 . . 118.4 no
C3 C2 H2 . . 120.6 no
C1 C2 H2 . . 120.6 no
C2 C3 H3 . . 119.7 no
C4 C3 H3 . . 119.7 no
C6 C5 H5 . . 119.0 no
C4 C5 H5 . . 119.0 no
C5 C6 H6 . . 119.0 no
C7 C6 H6 . . 119.0 no
C9 C8 H8 . . 120.4 no
C7 C8 H8 . . 120.4 no
C8 C9 H9 . . 120.2 no
C10 C9 H9 . . 120.2 no
N2 C10 H10 . . 118.7 no
C9 C10 H10 . . 118.7 no
N3 C13 H13 . . 117.8 no
C14 C13 H13 . . 117.8 no
C15 C14 H14 . . 121.4 no
C13 C14 H14 . . 121.4 no
C16 C15 H15 . . 119.7 no
C14 C15 H15 . . 119.7 no
C18 C17 H17 . . 120.0 no
C16 C17 H17 . . 120.0 no
C17 C18 H18 . . 119.0 no
C19 C18 H18 . . 119.0 no
C21 C20 H20 . . 119.8 no
C19 C20 H20 . . 119.8 no
C20 C21 H21 . . 120.9 no
C22 C21 H21 . . 120.9 no
N4 C22 H22 . . 118.2 no
C21 C22 H22 . . 118.2 no
C25 C26 H26A . . 108.7 no
S1 C26 H26A . . 108.7 no
C25 C26 H26B . . 108.7 no
S1 C26 H26B . . 108.7 no
H26A C26 H26B . . 107.6 no
O1' C26' H26C . . 107.2 no
C25 C26' H26C 2_666 . 107.2 no
O1' C26' H26D . . 107.2 no
C25 C26' H26D 2_666 . 107.2 no
H26C C26' H26D . . 106.8 no
C27 C28 H28 . . 120.0 no
C29 C28 H28 . . 120.0 no
C30 C29 H29 . . 120.0 no
C28 C29 H29 . . 120.0 no
C29 C30 H30 . . 120.0 no
C31 C30 H30 . . 120.0 no
C31 C32 H32 . . 120.0 no
C27 C32 H32 . . 120.0 no
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 O1 . 2.267(3) yes
Cd1 O1W . 2.312(3) yes
Cd1 N1 . 2.359(3) yes
Cd1 N2 . 2.364(3) yes
Cd1 N3 . 2.374(3) yes
Cd1 N4 . 2.332(3) yes
S1 C26 . 1.750(10) yes
S1 C27 . 1.716(6) yes
O1' C26' . 1.460(10) yes
O1' C31 . 1.462(6) yes
O1 C25 . 1.221(5) no
O2 C25 . 1.165(6) no
O3 N5 . 1.180(5) no
O4 N5 . 1.199(4) no
O5 N5 . 1.207(4) no
N1 C1 . 1.324(5) no
N1 C12 . 1.363(5) no
N2 C10 . 1.337(5) no
N2 C11 . 1.353(5) no
N3 C13 . 1.326(5) no
N3 C24 . 1.351(5) no
N4 C22 . 1.323(5) no
N4 C23 . 1.349(5) no
C1 C2 . 1.385(6) no
C2 C3 . 1.368(7) no
C3 C4 . 1.377(7) no
C4 C12 . 1.426(5) no
C4 C5 . 1.432(7) no
C5 C6 . 1.320(8) no
C6 C7 . 1.438(7) no
C7 C8 . 1.387(7) no
C7 C11 . 1.411(5) no
C8 C9 . 1.371(8) no
C9 C10 . 1.382(7) no
C11 C12 . 1.430(6) no
C13 C14 . 1.390(7) no
C14 C15 . 1.382(8) no
C15 C16 . 1.382(7) no
C16 C24 . 1.405(6) no
C16 C17 . 1.428(7) no
C17 C18 . 1.356(8) no
C18 C19 . 1.424(7) no
C19 C23 . 1.400(5) no
C19 C20 . 1.413(7) no
C20 C21 . 1.357(8) no
C21 C22 . 1.394(6) no
C23 C24 . 1.460(6) no
C25 C26 . 1.533(9) no
C25 C26' 2_666 1.535(9) no
C26' C25 2_666 1.535(9) no
C27 C28 . 1.39 no
C27 C32 . 1.39 no
C28 C29 . 1.39 no
C29 C30 . 1.39 no
C30 C31 . 1.39 no
C31 C32 . 1.39 no
O1W H1W1 . 0.82 no
O1W H1W2 . 0.82 no
C1 H1 . 0.93 no
C2 H2 . 0.93 no
C3 H3 . 0.93 no
C5 H5 . 0.93 no
C6 H6 . 0.93 no
C8 H8 . 0.93 no
C9 H9 . 0.93 no
C10 H10 . 0.93 no
C13 H13 . 0.93 no
C14 H14 . 0.93 no
C15 H15 . 0.93 no
C17 H17 . 0.93 no
C18 H18 . 0.93 no
C20 H20 . 0.93 no
C21 H21 . 0.93 no
C22 H22 . 0.93 no
C26 H26A . 0.97 no
C26 H26B . 0.97 no
C26' H26C . 0.97 no
C26' H26D . 0.97 no
C28 H28 . 0.93 no
C29 H29 . 0.93 no
C30 H30 . 0.93 no
C32 H32 . 0.93 no
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_publ_flag
O1W H1W1 O2 0.82 1.97 2.692(6) 146 yes
O1W H1W2 O3 0.82 2.12 2.904(8) 161 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_4
_geom_torsion
_geom_torsion_publ_flag
O1W Cd1 O1 C25 . -13.4(4) no
N4 Cd1 O1 C25 . 98.8(4) no
N1 Cd1 O1 C25 . -99.5(4) no
N2 Cd1 O1 C25 . -167.1(4) no
N3 Cd1 O1 C25 . 64.4(5) no
O1 Cd1 N1 C1 . 101.3(3) no
O1W Cd1 N1 C1 . 15.7(3) no
N4 Cd1 N1 C1 . -122.5(3) no
N2 Cd1 N1 C1 . 179.2(3) no
N3 Cd1 N1 C1 . -72.0(3) no
O1 Cd1 N1 C12 . -77.5(3) no
O1W Cd1 N1 C12 . -163.0(3) no
N4 Cd1 N1 C12 . 58.7(4) no
N2 Cd1 N1 C12 . 0.4(2) no
N3 Cd1 N1 C12 . 109.2(2) no
O1 Cd1 N2 C10 . -64.7(4) no
O1W Cd1 N2 C10 . -140.6(4) no
N4 Cd1 N2 C10 . 23.7(4) no
N1 Cd1 N2 C10 . -179.1(4) no
N3 Cd1 N2 C10 . 94.9(4) no
O1 Cd1 N2 C11 . 114.2(3) no
O1W Cd1 N2 C11 . 38.3(4) no
N4 Cd1 N2 C11 . -157.4(3) no
N1 Cd1 N2 C11 . -0.2(2) no
N3 Cd1 N2 C11 . -86.2(3) no
O1 Cd1 N3 C13 . -140.4(4) no
O1W Cd1 N3 C13 . -62.8(4) no
N4 Cd1 N3 C13 . -177.1(4) no
N1 Cd1 N3 C13 . 24.6(4) no
N2 Cd1 N3 C13 . 95.0(4) no
O1 Cd1 N3 C24 . 33.9(4) no
O1W Cd1 N3 C24 . 111.5(3) no
N4 Cd1 N3 C24 . -2.9(3) no
N1 Cd1 N3 C24 . -161.1(3) no
N2 Cd1 N3 C24 . -90.7(3) no
O1 Cd1 N4 C22 . 15.2(3) no
O1W Cd1 N4 C22 . 101.2(4) no
N1 Cd1 N4 C22 . -124.8(4) no
N2 Cd1 N4 C22 . -71.2(3) no
N3 Cd1 N4 C22 . -179.4(4) no
O1 Cd1 N4 C23 . -163.8(3) no
O1W Cd1 N4 C23 . -77.9(3) no
N1 Cd1 N4 C23 . 56.2(4) no
N2 Cd1 N4 C23 . 109.8(3) no
N3 Cd1 N4 C23 . 1.5(3) no
C12 N1 C1 C2 . -0.5(6) no
Cd1 N1 C1 C2 . -179.3(3) no
N1 C1 C2 C3 . 1.5(7) no
C1 C2 C3 C4 . -2.1(7) no
C2 C3 C4 C12 . 1.6(6) no
C2 C3 C4 C5 . -179.1(4) no
C3 C4 C5 C6 . -179.7(4) no
C12 C4 C5 C6 . -0.4(6) no
C4 C5 C6 C7 . 1.1(7) no
C5 C6 C7 C8 . 179.6(4) no
C5 C6 C7 C11 . -1.1(6) no
C11 C7 C8 C9 . 1.9(6) no
C6 C7 C8 C9 . -178.8(4) no
C7 C8 C9 C10 . -1.7(7) no
C11 N2 C10 C9 . 0.9(7) no
Cd1 N2 C10 C9 . 179.7(4) no
C8 C9 C10 N2 . 0.3(8) no
C10 N2 C11 C7 . -0.6(6) no
Cd1 N2 C11 C7 . -179.6(3) no
C10 N2 C11 C12 . 178.9(4) no
Cd1 N2 C11 C12 . 0.0(4) no
C8 C7 C11 N2 . -0.8(6) no
C6 C7 C11 N2 . 179.8(4) no
C8 C7 C11 C12 . 179.7(4) no
C6 C7 C11 C12 . 0.3(5) no
C1 N1 C12 C4 . 0.1(5) no
Cd1 N1 C12 C4 . 179.0(3) no
C1 N1 C12 C11 . -179.5(3) no
Cd1 N1 C12 C11 . -0.6(4) no
C3 C4 C12 N1 . -0.6(5) no
C5 C4 C12 N1 . -180.0(3) no
C3 C4 C12 C11 . 178.9(3) no
C5 C4 C12 C11 . -0.4(5) no
N2 C11 C12 N1 . 0.4(5) no
C7 C11 C12 N1 . 180.0(3) no
N2 C11 C12 C4 . -179.1(3) no
C7 C11 C12 C4 . 0.4(5) no
C24 N3 C13 C14 . -0.1(7) no
Cd1 N3 C13 C14 . 174.1(4) no
N3 C13 C14 C15 . 1.4(8) no
C13 C14 C15 C16 . -2.0(8) no
C14 C15 C16 C24 . 1.3(7) no
C14 C15 C16 C17 . -179.6(5) no
C15 C16 C17 C18 . -179.7(5) no
C24 C16 C17 C18 . -0.7(7) no
C16 C17 C18 C19 . -0.1(8) no
C17 C18 C19 C23 . -0.1(7) no
C17 C18 C19 C20 . -179.3(5) no
C23 C19 C20 C21 . -1.1(6) no
C18 C19 C20 C21 . 178.1(4) no
C19 C20 C21 C22 . -0.4(7) no
C23 N4 C22 C21 . -1.1(7) no
Cd1 N4 C22 C21 . 179.9(3) no
C20 C21 C22 N4 . 1.6(7) no
C22 N4 C23 C19 . -0.6(6) no
Cd1 N4 C23 C19 . 178.5(3) no
C22 N4 C23 C24 . -179.3(4) no
Cd1 N4 C23 C24 . -0.2(4) no
C20 C19 C23 N4 . 1.7(6) no
C18 C19 C23 N4 . -177.6(4) no
C20 C19 C23 C24 . -179.7(4) no
C18 C19 C23 C24 . 1.1(6) no
C13 N3 C24 C16 . -0.7(6) no
Cd1 N3 C24 C16 . -175.6(3) no
C13 N3 C24 C23 . 178.7(4) no
Cd1 N3 C24 C23 . 3.9(4) no
C15 C16 C24 N3 . 0.1(6) no
C17 C16 C24 N3 . -179.0(4) no
C15 C16 C24 C23 . -179.3(4) no
C17 C16 C24 C23 . 1.6(6) no
N4 C23 C24 N3 . -2.5(5) no
C19 C23 C24 N3 . 178.7(3) no
N4 C23 C24 C16 . 176.9(4) no
C19 C23 C24 C16 . -1.8(5) no
Cd1 O1 C25 O2 . 12.0(10) no
Cd1 O1 C25 C26 . 180.0(10) no
Cd1 O1 C25 C26' 2_666 -166.9(9) no
O2 C25 C26 S1 . 160.0(10) no
O1 C25 C26 S1 . -10(2) no
C27 S1 C26 C25 . 67.0(10) no
C31 O1' C26' C25 2_666 70(2) no
C26 S1 C27 C28 . 32.9(7) no
C26 S1 C27 C32 . -153.9(5) no
S1 C27 C28 C29 . 172.9(5) no
C29 C30 C31 O1' . 175.0(7) no
C26' O1' C31 C32 . -151.9(6) no
C26' O1' C31 C30 . 33.0(10) no
O1' C31 C32 C27 . -175.5(6) no
S1 C27 C32 C31 . -173.4(5) no
