#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509751.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509751
loop_
_publ_author_name
'Liu, Lin'
'Li, Zifeng'
'Wang, Baolan'
'Li, Gang'
'Wang, Lipeng'
'Meng, Xiangru'
'He, Zhanhang'
_publ_section_title
;
 Polymeric Frameworks Constructed from Bulky Carboxylates and
 4,4′-Bipyridine Linkages: Synthesis, Crystal Structures, and
 Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5244
_journal_paper_doi               10.1021/cg9007747
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C21 H29 Cd1.5 N4 O14 S'
_chemical_formula_weight         762.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.317(3)
_cell_length_b                   14.720(3)
_cell_length_c                   16.784(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2926.8(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15790
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7891
_exptl_absorpt_correction_T_min  0.7222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00017(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0329
_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)+(0.0690P)²+5.1230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                4853
_reflns_number_total             5432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9007747sup3.cif
_cod_data_source_block           z
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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 
;
_cod_original_cell_volume        2926.8(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C21 H29 Cd1.50 N4 O14 S'
_cod_database_code               4509751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.16738(2) 0.741820(17) 0.579360(16) 0.02349(11) Uani 1 1 d .
Cd2 Cd 0.0000 1.0000 0.5000 0.02508(12) Uani 1 2 d S
C1 C 0.2816(3) 0.5849(3) 0.6449(2) 0.0287(8) Uani 1 1 d .
C2 C 0.3527(4) 0.5021(2) 0.6797(3) 0.0315(9) Uani 1 1 d .
H2A H 0.4293 0.5119 0.6766 0.038 Uiso 1 1 calc R
H2B H 0.3551 0.4951 0.7376 0.038 Uiso 1 1 calc R
C3 C 0.2478(3) 0.3553(2) 0.6598(2) 0.0275(8) Uani 1 1 d .
H3 H 0.2254 0.3577 0.7083 0.033 Uiso 1 1 calc R
C4 C 0.1501(3) 0.2105(3) 0.6051(3) 0.0326(9) Uani 1 1 d .
H4A H 0.1394 0.2030 0.6599 0.039 Uiso 1 1 calc R
H4B H 0.1854 0.1559 0.5917 0.039 Uiso 1 1 calc R
C5 C 0.0361(3) 0.2239(3) 0.5421(2) 0.0260(8) Uani 1 1 d .
C6 C 0.2640(5) 0.2643(4) 0.4656(3) 0.0556(14) Uani 1 1 d .
H6 H 0.2262 0.2094 0.4520 0.067 Uiso 1 1 calc R
C7 C 0.3742(5) 0.4358(4) 0.5059(3) 0.0550(13) Uani 1 1 d .
H7 H 0.4095 0.4919 0.5183 0.066 Uiso 1 1 calc R
C8 C 0.3232(3) 0.3925(3) 0.5592(3) 0.0340(9) Uani 1 1 d .
C9 C 0.2697(3) 0.3093(3) 0.5400(2) 0.0334(9) Uani 1 1 d .
C10 C 0.3693(6) 0.3907(5) 0.4333(4) 0.0761(19) Uani 1 1 d .
H10 H 0.4019 0.4176 0.3954 0.091 Uiso 1 1 calc R
C11 C 0.3172(6) 0.3058(5) 0.4142(4) 0.076(2) Uani 1 1 d .
H11 H 0.3190 0.2770 0.3652 0.091 Uiso 1 1 calc R
C12 C 0.0702(4) 0.6813(3) 0.7291(3) 0.0406(10) Uani 1 1 d .
H12 H 0.1140 0.6310 0.7250 0.049 Uiso 1 1 calc R
C13 C 0.0005(4) 0.8201(3) 0.6824(2) 0.0339(9) Uani 1 1 d .
H13 H -0.0039 0.8686 0.6461 0.041 Uiso 1 1 calc R
C14 C -0.0586(4) 0.8255(3) 0.7413(2) 0.0337(9) Uani 1 1 d .
H14 H -0.1031 0.8761 0.7431 0.040 Uiso 1 1 calc R
C15 C 0.0156(4) 0.6818(3) 0.7909(3) 0.0433(11) Uani 1 1 d .
H15 H 0.0238 0.6333 0.8276 0.052 Uiso 1 1 calc R
C16 C -0.0516(4) 0.7555(3) 0.7977(3) 0.0296(8) Uani 1 1 d .
C17 C -0.1123(4) 0.7591(3) 0.8628(3) 0.0302(9) Uani 1 1 d .
C18 C -0.2086(4) 0.8095(4) 0.8533(3) 0.0514(13) Uani 1 1 d .
H18 H -0.2362 0.8446 0.8060 0.062 Uiso 1 1 calc R
C19 C -0.0746(5) 0.7107(4) 0.9365(3) 0.0574(15) Uani 1 1 d .
H19 H -0.0089 0.6764 0.9467 0.069 Uiso 1 1 calc R
C20 C -0.1350(4) 0.7141(4) 0.9936(3) 0.0560(14) Uani 1 1 d .
H20 H -0.1078 0.6817 1.0427 0.067 Uiso 1 1 calc R
C21 C -0.2643(4) 0.8080(4) 0.9143(3) 0.0517(13) Uani 1 1 d .
H21 H -0.3298 0.8423 0.9062 0.062 Uiso 1 1 calc R
N1 N 0.3090(3) 0.4186(2) 0.6353(2) 0.0285(7) Uani 1 1 d .
N2 N 0.2236(3) 0.2887(2) 0.6050(2) 0.0286(7) Uani 1 1 d .
N3 N 0.0638(3) 0.7485(2) 0.6751(2) 0.0281(7) Uani 1 1 d .
N4 N -0.2302(3) 0.7607(2) 0.9835(2) 0.0335(8) Uani 1 1 d .
O1 O 0.1407(2) 0.98772(19) 0.61734(17) 0.0351(6) Uani 1 1 d .
O2 O 0.2714(3) 0.86211(19) 0.64211(19) 0.0392(7) Uani 1 1 d .
O3 O 0.3057(3) 0.9922(3) 0.5670(2) 0.0627(11) Uani 1 1 d .
O4 O 0.3236(3) 1.0007(2) 0.7122(2) 0.0530(9) Uani 1 1 d .
O5 O 0.0028(2) 0.30215(19) 0.52186(19) 0.0375(7) Uani 1 1 d .
O6 O 0.1931(3) 0.5766(2) 0.58839(19) 0.0388(7) Uani 1 1 d .
O7 O 0.3178(3) 0.65955(18) 0.6772(2) 0.0403(7) Uani 1 1 d .
O8 O -0.0206(2) 0.15428(18) 0.51361(18) 0.0334(6) Uani 1 1 d .
O10 O 0.8762(4) 0.0681(3) 0.7125(3) 0.0717(11) Uani 1 1 d D
O11 O 0.0833(4) 0.4721(3) 0.4465(3) 0.0752(12) Uani 1 1 d D
O12 O 0.5280(4) 0.9359(4) 0.7973(3) 0.0738(12) Uani 1 1 d D
O13 O 0.5298(4) 0.7431(4) 0.7455(4) 0.0976(19) Uani 1 1 d D
O14 O 0.6593(9) 0.9855(6) 0.6906(10) 0.238(7) Uani 1 1 d D
S1 S 0.26129(8) 0.96110(6) 0.63354(6) 0.0292(2) Uani 1 1 d .
O9 O 0.1336(3) 1.0210(2) 0.4307(2) 0.0423(7) Uani 1 1 d D
H1W H 0.132(5) 0.992(4) 0.388(2) 0.080 Uiso 1 1 d D
H2W H 0.192(3) 1.014(4) 0.468(2) 0.080 Uiso 1 1 d D
H3W H 0.811(2) 0.054(4) 0.712(4) 0.080 Uiso 1 1 d D
H4W H 0.885(5) 0.1232(12) 0.707(4) 0.080 Uiso 1 1 d D
H5W H 0.045(4) 0.510(3) 0.415(4) 0.080 Uiso 1 1 d D
H6W H 0.046(4) 0.431(3) 0.460(4) 0.080 Uiso 1 1 d D
H7W H 0.473(4) 0.904(4) 0.797(4) 0.080 Uiso 1 1 d D
H8W H 0.546(5) 0.970(4) 0.838(3) 0.080 Uiso 1 1 d D
H9W H 0.468(3) 0.718(4) 0.734(4) 0.080 Uiso 1 1 d D
H10W H 0.533(5) 0.789(3) 0.774(4) 0.080 Uiso 1 1 d D
H11W H 0.686(6) 0.966(4) 0.7365(17) 0.080 Uiso 1 1 d D
H12W H 0.619(7) 0.953(4) 0.652(3) 0.080 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'
S S 0.1246 0.1234 '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
O2 Cd1 N4 89.39(12) . 4_675
O2 Cd1 N3 89.60(11) . .
N4 Cd1 N3 178.45(12) 4_675 .
O2 Cd1 O5 144.35(10) . 3_566
N4 Cd1 O5 92.31(12) 4_675 3_566
N3 Cd1 O5 87.83(12) . 3_566
O2 Cd1 O7 81.17(10) . .
N4 Cd1 O7 90.13(12) 4_675 .
N3 Cd1 O7 90.88(11) . .
O5 Cd1 O7 134.40(9) 3_566 .
O2 Cd1 O6 134.30(10) . .
N4 Cd1 O6 86.61(11) 4_675 .
N3 Cd1 O6 94.94(11) . .
O5 Cd1 O6 81.33(10) 3_566 .
O7 Cd1 O6 53.37(9) . .
O2 Cd1 O8 91.81(10) . 3_566
N4 Cd1 O8 90.81(12) 4_675 3_566
N3 Cd1 O8 88.04(11) . 3_566
O5 Cd1 O8 52.58(9) 3_566 3_566
O7 Cd1 O8 172.90(9) . 3_566
O6 Cd1 O8 133.71(9) . 3_566
O1 Cd2 O1 180.000(1) 3_576 .
O1 Cd2 O9 88.09(12) 3_576 3_576
O1 Cd2 O9 91.91(11) . 3_576
O1 Cd2 O9 91.91(11) 3_576 .
O1 Cd2 O9 88.09(12) . .
O9 Cd2 O9 180.0 3_576 .
O1 Cd2 O8 85.88(10) 3_576 1_565
O1 Cd2 O8 94.12(10) . 1_565
O9 Cd2 O8 88.22(11) 3_576 1_565
O9 Cd2 O8 91.78(11) . 1_565
O1 Cd2 O8 94.12(10) 3_576 3_566
O1 Cd2 O8 85.88(10) . 3_566
O9 Cd2 O8 91.78(11) 3_576 3_566
O9 Cd2 O8 88.22(11) . 3_566
O8 Cd2 O8 180.000(1) 1_565 3_566
O6 C1 O7 123.5(4) . .
O6 C1 C2 120.5(3) . .
O7 C1 C2 116.0(3) . .
N1 C2 C1 112.7(3) . .
N1 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
N1 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
N2 C3 N1 110.1(3) . .
N2 C3 H3 125.0 . .
N1 C3 H3 125.0 . .
N2 C4 C5 110.6(3) . .
N2 C4 H4A 109.5 . .
C5 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
O5 C5 O8 123.1(4) . .
O5 C5 C4 118.9(3) . .
O8 C5 C4 118.0(3) . .
C11 C6 C9 116.1(5) . .
C11 C6 H6 122.0 . .
C9 C6 H6 122.0 . .
C10 C7 C8 115.7(5) . .
C10 C7 H7 122.2 . .
C8 C7 H7 122.2 . .
C7 C8 C9 121.9(4) . .
C7 C8 N1 131.4(4) . .
C9 C8 N1 106.7(3) . .
C8 C9 N2 106.2(3) . .
C8 C9 C6 122.0(4) . .
N2 C9 C6 131.7(4) . .
C7 C10 C11 122.7(5) . .
C7 C10 H10 118.6 . .
C11 C10 H10 118.6 . .
C6 C11 C10 121.5(5) . .
C6 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
N3 C12 C15 123.9(4) . .
N3 C12 H12 118.0 . .
C15 C12 H12 118.0 . .
N3 C13 C14 123.2(4) . .
N3 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C13 C14 C16 119.9(4) . .
C13 C14 H14 120.1 . .
C16 C14 H14 120.1 . .
C12 C15 C16 119.2(4) . .
C12 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C15 C16 C14 116.9(4) . .
C15 C16 C17 121.3(4) . .
C14 C16 C17 121.7(4) . .
C18 C17 C19 116.5(4) . .
C18 C17 C16 121.9(4) . .
C19 C17 C16 121.6(4) . .
C17 C18 C21 119.7(4) . .
C17 C18 H18 120.1 . .
C21 C18 H18 120.1 . .
C20 C19 C17 119.5(4) . .
C20 C19 H19 120.2 . .
C17 C19 H19 120.2 . .
N4 C20 C19 124.0(4) . .
N4 C20 H20 118.0 . .
C19 C20 H20 118.0 . .
N4 C21 C18 123.9(4) . .
N4 C21 H21 118.1 . .
C18 C21 H21 118.1 . .
C3 N1 C8 108.3(3) . .
C3 N1 C2 126.3(3) . .
C8 N1 C2 125.4(3) . .
C3 N2 C9 108.7(3) . .
C3 N2 C4 127.1(3) . .
C9 N2 C4 123.8(3) . .
C12 N3 C13 116.8(3) . .
C12 N3 Cd1 120.1(3) . .
C13 N3 Cd1 123.0(3) . .
C21 N4 C20 116.3(4) . .
C21 N4 Cd1 121.3(3) . 4_576
C20 N4 Cd1 122.4(3) . 4_576
S1 O1 Cd2 132.35(17) . .
S1 O2 Cd1 135.10(19) . .
C5 O5 Cd1 95.9(2) . 3_566
C1 O6 Cd1 91.2(2) . .
C1 O7 Cd1 91.7(2) . .
C5 O8 Cd2 140.9(3) . 1_545
C5 O8 Cd1 88.3(2) . 3_566
Cd2 O8 Cd1 127.57(11) 1_545 3_566
H3W O10 H4W 114(3) . .
H5W O11 H6W 114(3) . .
H7W O12 H8W 112(3) . .
H9W O13 H10W 114(3) . .
H11W O14 H12W 121(3) . .
O3 S1 O4 110.9(2) . .
O3 S1 O2 110.5(2) . .
O4 S1 O2 107.41(19) . .
O3 S1 O1 110.19(19) . .
O4 S1 O1 108.22(19) . .
O2 S1 O1 109.47(18) . .
Cd2 O9 H1W 122(5) . .
Cd2 O9 H2W 102(4) . .
H1W O9 H2W 113(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.269(3) .
Cd1 N4 2.301(4) 4_675
Cd1 N3 2.311(3) .
Cd1 O5 2.398(3) 3_566
Cd1 O7 2.435(3) .
Cd1 O6 2.453(3) .
Cd1 O8 2.549(3) 3_566
Cd2 O1 2.246(3) 3_576
Cd2 O1 2.246(3) .
Cd2 O9 2.281(3) 3_576
Cd2 O9 2.281(3) .
Cd2 O8 2.303(3) 1_565
Cd2 O8 2.303(3) 3_566
C1 O6 1.239(5) .
C1 O7 1.252(5) .
C1 C2 1.520(5) .
C2 N1 1.461(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.322(5) .
C3 N1 1.332(5) .
C3 H3 0.9300 .
C4 N2 1.464(5) .
C4 C5 1.521(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O5 1.239(5) .
C5 O8 1.258(5) .
C6 C11 1.362(8) .
C6 C9 1.398(6) .
C6 H6 0.9300 .
C7 C10 1.374(8) .
C7 C8 1.382(6) .
C7 H7 0.9300 .
C8 C9 1.387(6) .
C8 N1 1.389(5) .
C9 N2 1.394(5) .
C10 C11 1.402(9) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 N3 1.329(5) .
C12 C15 1.383(6) .
C12 H12 0.9300 .
C13 N3 1.336(5) .
C13 C14 1.380(5) .
C13 H13 0.9300 .
C14 C16 1.387(5) .
C14 H14 0.9300 .
C15 C16 1.387(6) .
C15 H15 0.9300 .
C16 C17 1.484(6) .
C17 C18 1.371(6) .
C17 C19 1.392(6) .
C18 C21 1.381(6) .
C18 H18 0.9300 .
C19 C20 1.366(6) .
C19 H19 0.9300 .
C20 N4 1.329(6) .
C20 H20 0.9300 .
C21 N4 1.319(6) .
C21 H21 0.9300 .
N4 Cd1 2.301(4) 4_576
O1 S1 1.487(3) .
O2 S1 1.466(3) .
O3 S1 1.446(4) .
O4 S1 1.455(3) .
O5 Cd1 2.398(3) 3_566
O8 Cd2 2.303(3) 1_545
O8 Cd1 2.549(3) 3_566
O10 H3W 0.824(10) .
O10 H4W 0.827(10) .
O11 H5W 0.827(10) .
O11 H6W 0.827(10) .
O12 H7W 0.824(10) .
O12 H8W 0.823(10) .
O13 H9W 0.823(10) .
O13 H10W 0.823(10) .
O14 H11W 0.804(10) .
O14 H12W 0.850(10) .
O9 H1W 0.828(10) .
O9 H2W 0.821(10) .
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
O9 H2W O3 0.821(10) 1.885(17) 2.692(5) 167(6) .
O9 H2W S1 0.821(10) 2.79(4) 3.451(3) 139(6) .
O10 H3W O14 0.824(10) 2.07(2) 2.866(11) 163(6) 1_545
O9 H1W O10 0.828(10) 1.885(12) 2.712(6) 177(6) 3_666
O10 H4W O13 0.827(10) 2.09(4) 2.833(8) 149(6) 2_646
O11 H5W O12 0.827(10) 2.08(5) 2.763(6) 140(6) 4_575
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_4
O6 C1 C2 N1 4.2(5) . .
O7 C1 C2 N1 -176.2(3) . .
N2 C4 C5 O5 -25.0(5) . .
N2 C4 C5 O8 155.6(3) . .
C10 C7 C8 C9 -0.6(8) . .
C10 C7 C8 N1 -177.9(5) . .
C7 C8 C9 N2 -177.0(4) . .
N1 C8 C9 N2 0.8(4) . .
C7 C8 C9 C6 -0.1(7) . .
N1 C8 C9 C6 177.8(4) . .
C11 C6 C9 C8 2.0(8) . .
C11 C6 C9 N2 178.1(5) . .
C8 C7 C10 C11 -0.6(11) . .
C9 C6 C11 C10 -3.2(11) . .
C7 C10 C11 C6 2.7(13) . .
N3 C13 C14 C16 1.6(7) . .
N3 C12 C15 C16 0.9(8) . .
C12 C15 C16 C14 -0.7(7) . .
C12 C15 C16 C17 179.8(5) . .
C13 C14 C16 C15 -0.5(7) . .
C13 C14 C16 C17 179.1(4) . .
C15 C16 C17 C18 -154.6(5) . .
C14 C16 C17 C18 25.8(7) . .
C15 C16 C17 C19 24.8(7) . .
C14 C16 C17 C19 -154.7(5) . .
C19 C17 C18 C21 -1.9(8) . .
C16 C17 C18 C21 177.6(5) . .
C18 C17 C19 C20 1.3(9) . .
C16 C17 C19 C20 -178.1(5) . .
C17 C19 C20 N4 0.7(10) . .
C17 C18 C21 N4 0.6(10) . .
N2 C3 N1 C8 1.5(4) . .
N2 C3 N1 C2 -179.5(3) . .
C7 C8 N1 C3 176.2(5) . .
C9 C8 N1 C3 -1.4(4) . .
C7 C8 N1 C2 -2.8(7) . .
C9 C8 N1 C2 179.6(4) . .
C1 C2 N1 C3 -100.4(4) . .
C1 C2 N1 C8 78.4(5) . .
N1 C3 N2 C9 -1.0(4) . .
N1 C3 N2 C4 -174.2(3) . .
C8 C9 N2 C3 0.0(4) . .
C6 C9 N2 C3 -176.5(5) . .
C8 C9 N2 C4 173.6(4) . .
C6 C9 N2 C4 -2.9(7) . .
C5 C4 N2 C3 102.7(4) . .
C5 C4 N2 C9 -69.6(5) . .
C15 C12 N3 C13 0.1(7) . .
C15 C12 N3 Cd1 176.7(4) . .
C14 C13 N3 C12 -1.4(6) . .
C14 C13 N3 Cd1 -177.9(3) . .
O2 Cd1 N3 C12 -113.7(4) . .
N4 Cd1 N3 C12 -163(4) 4_675 .
O5 Cd1 N3 C12 101.9(4) 3_566 .
O7 Cd1 N3 C12 -32.5(4) . .
O6 Cd1 N3 C12 20.8(4) . .
O8 Cd1 N3 C12 154.5(4) 3_566 .
O2 Cd1 N3 C13 62.7(3) . .
N4 Cd1 N3 C13 13(5) 4_675 .
O5 Cd1 N3 C13 -81.8(3) 3_566 .
O7 Cd1 N3 C13 143.8(3) . .
O6 Cd1 N3 C13 -162.9(3) . .
O8 Cd1 N3 C13 -29.2(3) 3_566 .
C18 C21 N4 C20 1.4(9) . .
C18 C21 N4 Cd1 -177.6(5) . 4_576
C19 C20 N4 C21 -2.1(9) . .
C19 C20 N4 Cd1 177.0(5) . 4_576
O1 Cd2 O1 S1 -22(100) 3_576 .
O9 Cd2 O1 S1 155.5(2) 3_576 .
O9 Cd2 O1 S1 -24.5(2) . .
O8 Cd2 O1 S1 -116.1(2) 1_565 .
O8 Cd2 O1 S1 63.9(2) 3_566 .
N4 Cd1 O2 S1 90.2(3) 4_675 .
N3 Cd1 O2 S1 -88.6(3) . .
O5 Cd1 O2 S1 -2.9(4) 3_566 .
O7 Cd1 O2 S1 -179.5(3) . .
O6 Cd1 O2 S1 174.9(2) . .
O8 Cd1 O2 S1 -0.6(3) 3_566 .
O8 C5 O5 Cd1 -3.9(4) . 3_566
C4 C5 O5 Cd1 176.8(3) . 3_566
O7 C1 O6 Cd1 4.7(4) . .
C2 C1 O6 Cd1 -175.8(3) . .
O2 Cd1 O6 C1 4.4(3) . .
N4 Cd1 O6 C1 90.2(3) 4_675 .
N3 Cd1 O6 C1 -89.9(2) . .
O5 Cd1 O6 C1 -177.0(2) 3_566 .
O7 Cd1 O6 C1 -2.5(2) . .
O8 Cd1 O6 C1 178.1(2) 3_566 .
O6 C1 O7 Cd1 -4.7(4) . .
C2 C1 O7 Cd1 175.7(3) . .
O2 Cd1 O7 C1 -172.6(2) . .
N4 Cd1 O7 C1 -83.2(2) 4_675 .
N3 Cd1 O7 C1 98.0(2) . .
O5 Cd1 O7 C1 10.2(3) 3_566 .
O6 Cd1 O7 C1 2.5(2) . .
O8 Cd1 O7 C1 179(23) 3_566 .
O5 C5 O8 Cd2 162.2(3) . 1_545
C4 C5 O8 Cd2 -18.4(6) . 1_545
O5 C5 O8 Cd1 3.6(4) . 3_566
C4 C5 O8 Cd1 -177.0(3) . 3_566
Cd1 O2 S1 O3 -83.5(3) . .
Cd1 O2 S1 O4 155.4(3) . .
Cd1 O2 S1 O1 38.1(3) . .
Cd2 O1 S1 O3 34.6(3) . .
Cd2 O1 S1 O4 156.0(2) . .
Cd2 O1 S1 O2 -87.2(3) . .
