#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:05:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180411 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/80/7208057.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_7208057
loop_
_publ_author_name
'Li, Jia-Bin'
'Dong, Xi-Yan'
'Cao, Li-Hui'
'Zang, Shuang-Quan'
'Mak, Thomas C. W.'
_publ_section_title
;
 N-donor ligand mediated assembly of divalent zinc and cadmium
 coordination polymers based on 2,3,2′,3′-thiaphthalic acid:
 structures and properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4444
_journal_paper_doi               10.1039/c2ce06705f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C30 H20 Cd2 N4 O8 S'
_chemical_formula_weight         821.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 120.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.418(2)
_cell_length_b                   14.628(3)
_cell_length_c                   20.288(6)
_cell_measurement_reflns_used    7120
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1862
_cell_measurement_theta_min      2.0698
_cell_volume                     2920.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28641
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0769
_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)+(0.0886P)²+8.1160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                4489
_reflns_number_total             5137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06705f.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2920.0(12)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7208057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.05001(7) 0.84624(5) 0.56879(4) 0.0439(2) Uani 1 1 d .
Cd2 Cd 0.33324(6) 0.96150(5) 0.48217(4) 0.0437(3) Uani 1 1 d .
O1 O 0.5460(6) 0.9900(5) 0.5812(4) 0.0485(16) Uani 1 1 d .
O2 O 0.5012(7) 0.8411(5) 0.5726(4) 0.061(2) Uani 1 1 d .
O3 O 0.7669(7) 0.9024(5) 0.5643(4) 0.0564(18) Uani 1 1 d .
O4 O 0.9664(7) 0.8378(5) 0.6452(4) 0.061(2) Uani 1 1 d .
O5 O 0.1857(7) 1.2464(5) 0.5341(4) 0.063(2) Uani 1 1 d .
O6 O 0.1026(6) 1.1128(5) 0.5450(4) 0.0521(17) Uani 1 1 d .
O7 O 0.1975(7) 0.9507(4) 0.6497(4) 0.0491(16) Uani 1 1 d .
O8 O 0.2368(6) 0.9385(4) 0.5550(4) 0.0459(16) Uani 1 1 d .
N1 N 0.1501(8) 0.7159(6) 0.5708(5) 0.054(2) Uani 1 1 d .
N2 N 0.2720(8) 0.6163(6) 0.5509(4) 0.049(2) Uani 1 1 d .
N3 N 0.0332(7) 0.3718(6) 0.2163(4) 0.0472(19) Uani 1 1 d .
N4 N -0.1721(8) 0.3904(6) 0.1197(4) 0.050(2) Uani 1 1 d .
C1 C 0.6997(9) 0.8946(6) 0.6852(5) 0.040(2) Uani 1 1 d .
C2 C 0.8272(9) 0.8787(6) 0.6947(5) 0.042(2) Uani 1 1 d .
C3 C 0.9377(10) 0.8663(7) 0.7682(5) 0.052(3) Uani 1 1 d .
H3 H 1.0241 0.8592 0.7751 0.062 Uiso 1 1 calc R
C4 C 0.9214(10) 0.8643(8) 0.8306(6) 0.060(3) Uani 1 1 d .
H4 H 0.9954 0.8528 0.8791 0.072 Uiso 1 1 calc R
C5 C 0.7948(10) 0.8794(7) 0.8212(5) 0.053(3) Uani 1 1 d .
H5 H 0.7833 0.8789 0.8634 0.063 Uiso 1 1 calc R
C6 C 0.6858(9) 0.8952(7) 0.7497(5) 0.044(2) Uani 1 1 d .
C7 C 0.4891(9) 1.0268(6) 0.7136(5) 0.044(2) Uani 1 1 d .
C8 C 0.5866(9) 1.0940(7) 0.7502(5) 0.043(2) Uani 1 1 d .
H8 H 0.6713 1.0781 0.7912 0.052 Uiso 1 1 calc R
C9 C 0.5603(10) 1.1849(7) 0.7270(6) 0.054(3) Uani 1 1 d .
H9 H 0.6266 1.2295 0.7523 0.065 Uiso 1 1 calc R
C10 C 0.4354(10) 1.2080(7) 0.6663(6) 0.051(2) Uani 1 1 d .
H10 H 0.4183 1.2680 0.6489 0.061 Uiso 1 1 calc R
C11 C 0.3331(9) 1.1416(6) 0.6301(5) 0.038(2) Uani 1 1 d .
C12 C 0.3622(8) 1.0517(6) 0.6533(5) 0.039(2) Uani 1 1 d .
C13 C 0.5751(9) 0.9080(8) 0.6070(5) 0.045(2) Uani 1 1 d .
C14 C 0.8530(9) 0.8734(6) 0.6291(5) 0.044(2) Uani 1 1 d .
C15 C 0.1983(9) 1.1714(7) 0.5648(5) 0.042(2) Uani 1 1 d .
C16 C 0.2583(9) 0.9769(6) 0.6154(5) 0.043(2) Uani 1 1 d .
C17 C 0.2604(10) 0.7039(7) 0.5658(5) 0.049(2) Uani 1 1 d .
H17 H 0.3213 0.7499 0.5719 0.059 Uiso 1 1 calc R
C18 C 0.0890(10) 0.6321(7) 0.5576(6) 0.052(2) Uani 1 1 d .
H18 H 0.0081 0.6203 0.5565 0.063 Uiso 1 1 calc R
C19 C 0.1627(10) 0.5697(7) 0.5464(6) 0.053(2) Uani 1 1 d .
H19 H 0.1442 0.5075 0.5374 0.063 Uiso 1 1 calc R
C20 C 0.3841(10) 0.5764(9) 0.5446(6) 0.067(3) Uani 1 1 d .
H20A H 0.4372 0.5366 0.5880 0.080 Uiso 1 1 calc R
H20B H 0.4431 0.6250 0.5460 0.080 Uiso 1 1 calc R
C21 C 0.3325(10) 0.5224(7) 0.4714(6) 0.053(3) Uani 1 1 d .
C22 C 0.3085(11) 0.5652(8) 0.4056(7) 0.064(3) Uani 1 1 d .
H22 H 0.3255 0.6274 0.4063 0.076 Uiso 1 1 calc R
C23 C 0.2593(10) 0.5167(8) 0.3383(6) 0.058(3) Uani 1 1 d .
H23 H 0.2428 0.5466 0.2939 0.070 Uiso 1 1 calc R
C24 C 0.2345(10) 0.4242(8) 0.3364(6) 0.052(3) Uani 1 1 d .
C25 C 0.2619(10) 0.3809(8) 0.4029(6) 0.055(3) Uani 1 1 d .
H25 H 0.2469 0.3184 0.4027 0.066 Uiso 1 1 calc R
C26 C 0.3119(11) 0.4302(9) 0.4707(6) 0.067(3) Uani 1 1 d .
H26 H 0.3313 0.4004 0.5156 0.080 Uiso 1 1 calc R
C27 C 0.1810(10) 0.3701(8) 0.2630(6) 0.060(3) Uani 1 1 d .
H27A H 0.2190 0.3951 0.2335 0.072 Uiso 1 1 calc R
H27B H 0.2112 0.3072 0.2754 0.072 Uiso 1 1 calc R
C28 C -0.0435(9) 0.3993(7) 0.1448(5) 0.049(2) Uani 1 1 d .
H28 H -0.0086 0.4225 0.1156 0.059 Uiso 1 1 calc R
C29 C -0.1818(10) 0.3563(8) 0.1788(6) 0.061(3) Uani 1 1 d .
H29 H -0.2623 0.3433 0.1779 0.073 Uiso 1 1 calc R
C30 C -0.0567(11) 0.3445(9) 0.2384(6) 0.068(3) Uani 1 1 d .
H30 H -0.0346 0.3219 0.2862 0.082 Uiso 1 1 calc R
S1 S 0.5225(3) 0.91049(18) 0.74140(15) 0.0508(6) Uani 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
O6 Cd1 O4 111.5(3) 3_576 1_455
O6 Cd1 N1 112.9(3) 3_576 .
O4 Cd1 N1 110.1(3) 1_455 .
O6 Cd1 O7 119.5(3) 3_576 .
O4 Cd1 O7 87.5(3) 1_455 .
N1 Cd1 O7 112.5(3) . .
N4 Cd2 O3 91.1(3) 2 3_676
N4 Cd2 O8 95.1(3) 2 .
O3 Cd2 O8 95.3(2) 3_676 .
N4 Cd2 O1 157.4(3) 2 .
O3 Cd2 O1 107.2(3) 3_676 .
O8 Cd2 O1 96.1(2) . .
N4 Cd2 O1 94.0(3) 2 3_676
O3 Cd2 O1 79.8(2) 3_676 3_676
O8 Cd2 O1 169.7(2) . 3_676
O1 Cd2 O1 77.0(2) . 3_676
N4 Cd2 O2 108.2(3) 2 .
O3 Cd2 O2 160.7(2) 3_676 .
O8 Cd2 O2 82.3(2) . .
O1 Cd2 O2 54.3(2) . .
O1 Cd2 O2 99.3(2) 3_676 .
C13 O1 Cd2 97.4(6) . .
C13 O1 Cd2 113.0(6) . 3_676
Cd2 O1 Cd2 103.0(2) . 3_676
C13 O2 Cd2 84.8(6) . .
C14 O3 Cd2 134.6(7) . 3_676
C14 O4 Cd1 122.9(6) . 1_655
C15 O6 Cd1 104.3(6) . 3_576
C16 O7 Cd1 102.7(6) . .
C16 O8 Cd2 130.6(6) . .
C17 N1 C18 106.0(9) . .
C17 N1 Cd1 128.0(7) . .
C18 N1 Cd1 124.2(7) . .
C17 N2 C19 107.4(8) . .
C17 N2 C20 126.1(9) . .
C19 N2 C20 126.4(10) . .
C28 N3 C30 105.0(8) . .
C28 N3 C27 128.4(9) . .
C30 N3 C27 126.6(9) . .
C28 N4 C29 105.9(8) . .
C28 N4 Cd2 124.2(7) . 2_545
C29 N4 Cd2 126.7(7) . 2_545
C2 C1 C6 118.8(8) . .
C2 C1 C13 122.0(8) . .
C6 C1 C13 119.2(8) . .
C1 C2 C3 119.1(9) . .
C1 C2 C14 123.2(8) . .
C3 C2 C14 117.7(8) . .
C4 C3 C2 121.3(9) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.5(9) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 120.1(10) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 121.1(9) . .
C5 C6 S1 117.5(8) . .
C1 C6 S1 121.3(7) . .
C8 C7 C12 118.8(9) . .
C8 C7 S1 121.7(7) . .
C12 C7 S1 119.4(7) . .
C7 C8 C9 121.3(9) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C10 C9 C8 119.1(9) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 C11 120.6(10) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 119.2(8) . .
C12 C11 C15 122.7(8) . .
C10 C11 C15 118.0(8) . .
C11 C12 C7 120.9(8) . .
C11 C12 C16 121.8(8) . .
C7 C12 C16 117.3(8) . .
O2 C13 O1 122.9(9) . .
O2 C13 C1 119.6(9) . .
O1 C13 C1 117.4(8) . .
O3 C14 O4 124.3(9) . .
O3 C14 C2 120.8(9) . .
O4 C14 C2 115.0(8) . .
O5 C15 O6 125.0(9) . .
O5 C15 C11 120.6(9) . .
O6 C15 C11 114.3(8) . .
O8 C16 O7 120.8(9) . .
O8 C16 C12 122.5(8) . .
O7 C16 C12 116.6(8) . .
N1 C17 N2 110.6(9) . .
N1 C17 H17 124.7 . .
N2 C17 H17 124.7 . .
C19 C18 N1 110.1(9) . .
C19 C18 H18 124.9 . .
N1 C18 H18 124.9 . .
C18 C19 N2 106.0(9) . .
C18 C19 H19 127.0 . .
N2 C19 H19 127.0 . .
N2 C20 C21 111.7(8) . .
N2 C20 H20A 109.3 . .
C21 C20 H20A 109.3 . .
N2 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 107.9 . .
C26 C21 C22 119.4(10) . .
C26 C21 C20 120.3(11) . .
C22 C21 C20 120.2(11) . .
C21 C22 C23 120.6(11) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 120.4(11) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C23 118.9(10) . .
C25 C24 C27 120.1(10) . .
C23 C24 C27 120.9(10) . .
C24 C25 C26 120.3(11) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C21 C26 C25 120.2(11) . .
C21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
N3 C27 C24 112.7(9) . .
N3 C27 H27A 109.1 . .
C24 C27 H27A 109.1 . .
N3 C27 H27B 109.1 . .
C24 C27 H27B 109.1 . .
H27A C27 H27B 107.8 . .
N4 C28 N3 112.9(9) . .
N4 C28 H28 123.5 . .
N3 C28 H28 123.5 . .
C30 C29 N4 108.7(9) . .
C30 C29 H29 125.7 . .
N4 C29 H29 125.7 . .
C29 C30 N3 107.5(9) . .
C29 C30 H30 126.3 . .
N3 C30 H30 126.3 . .
C7 S1 C6 101.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.154(6) 3_576
Cd1 O4 2.198(7) 1_455
Cd1 N1 2.212(8) .
Cd1 O7 2.250(6) .
Cd2 N4 2.208(8) 2
Cd2 O3 2.250(7) 3_676
Cd2 O8 2.271(7) .
Cd2 O1 2.271(6) .
Cd2 O1 2.421(6) 3_676
Cd2 O2 2.564(8) .
O1 C13 1.282(12) .
O1 Cd2 2.421(6) 3_676
O2 C13 1.249(12) .
O3 C14 1.250(11) .
O3 Cd2 2.250(7) 3_676
O4 C14 1.275(11) .
O4 Cd1 2.198(7) 1_655
O5 C15 1.232(11) .
O6 C15 1.283(11) .
O6 Cd1 2.154(6) 3_576
O7 C16 1.267(11) .
O8 C16 1.254(11) .
N1 C17 1.326(13) .
N1 C18 1.368(13) .
N2 C17 1.337(13) .
N2 C19 1.384(13) .
N2 C20 1.471(12) .
N3 C28 1.321(11) .
N3 C30 1.371(14) .
N3 C27 1.458(12) .
N4 C28 1.294(12) .
N4 C29 1.354(13) .
N4 Cd2 2.208(8) 2_545
C1 C2 1.388(12) .
C1 C6 1.397(13) .
C1 C13 1.512(12) .
C2 C3 1.393(13) .
C2 C14 1.504(13) .
C3 C4 1.370(14) .
C3 H3 0.9300 .
C4 C5 1.376(14) .
C4 H4 0.9300 .
C5 C6 1.369(13) .
C5 H5 0.9300 .
C6 S1 1.799(9) .
C7 C8 1.385(13) .
C7 C12 1.388(12) .
C7 S1 1.773(10) .
C8 C9 1.392(14) .
C8 H8 0.9300 .
C9 C10 1.372(13) .
C9 H9 0.9300 .
C10 C11 1.405(13) .
C10 H10 0.9300 .
C11 C12 1.380(12) .
C11 C15 1.499(12) .
C12 C16 1.507(12) .
C17 H17 0.9300 .
C18 C19 1.337(14) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.512(14) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C26 1.367(16) .
C21 C22 1.370(16) .
C22 C23 1.381(15) .
C22 H22 0.9300 .
C23 C24 1.378(16) .
C23 H23 0.9300 .
C24 C25 1.375(14) .
C24 C27 1.516(14) .
C25 C26 1.392(15) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28 0.9300 .
C29 C30 1.334(14) .
C29 H29 0.9300 .
C30 H30 0.9300 .
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
N4 Cd2 O1 C13 -47.5(10) 2 .
O3 Cd2 O1 C13 169.4(5) 3_676 .
O8 Cd2 O1 C13 71.9(6) . .
O1 Cd2 O1 C13 -115.8(6) 3_676 .
O2 Cd2 O1 C13 -4.1(5) . .
N4 Cd2 O1 Cd2 68.3(8) 2 3_676
O3 Cd2 O1 Cd2 -74.8(3) 3_676 3_676
O8 Cd2 O1 Cd2 -172.3(3) . 3_676
O1 Cd2 O1 Cd2 0.0 3_676 3_676
O2 Cd2 O1 Cd2 111.7(4) . 3_676
N4 Cd2 O2 C13 168.1(5) 2 .
O3 Cd2 O2 C13 -14.9(11) 3_676 .
O8 Cd2 O2 C13 -98.9(5) . .
O1 Cd2 O2 C13 4.2(5) . .
O1 Cd2 O2 C13 70.8(6) 3_676 .
O6 Cd1 O7 C16 -61.1(6) 3_576 .
O4 Cd1 O7 C16 -174.5(6) 1_455 .
N1 Cd1 O7 C16 74.8(6) . .
N4 Cd2 O8 C16 -163.0(8) 2 .
O3 Cd2 O8 C16 -71.4(8) 3_676 .
O1 Cd2 O8 C16 36.6(8) . .
O1 Cd2 O8 C16 -10.1(17) 3_676 .
O2 Cd2 O8 C16 89.3(8) . .
O6 Cd1 N1 C17 90.0(8) 3_576 .
O4 Cd1 N1 C17 -144.7(8) 1_455 .
O7 Cd1 N1 C17 -48.9(9) . .
O6 Cd1 N1 C18 -72.1(9) 3_576 .
O4 Cd1 N1 C18 53.2(9) 1_455 .
O7 Cd1 N1 C18 149.0(8) . .
C6 C1 C2 C3 -1.7(14) . .
C13 C1 C2 C3 -179.5(9) . .
C6 C1 C2 C14 177.9(9) . .
C13 C1 C2 C14 0.0(15) . .
C1 C2 C3 C4 3.8(16) . .
C14 C2 C3 C4 -175.8(10) . .
C2 C3 C4 C5 -3.3(17) . .
C3 C4 C5 C6 0.8(17) . .
C4 C5 C6 C1 1.2(16) . .
C4 C5 C6 S1 177.9(8) . .
C2 C1 C6 C5 -0.8(15) . .
C13 C1 C6 C5 177.2(9) . .
C2 C1 C6 S1 -177.3(7) . .
C13 C1 C6 S1 0.6(13) . .
C12 C7 C8 C9 -1.2(14) . .
S1 C7 C8 C9 178.7(8) . .
C7 C8 C9 C10 -0.3(15) . .
C8 C9 C10 C11 2.8(16) . .
C9 C10 C11 C12 -3.9(14) . .
C9 C10 C11 C15 179.2(9) . .
C10 C11 C12 C7 2.4(14) . .
C15 C11 C12 C7 179.2(8) . .
C10 C11 C12 C16 -178.2(8) . .
C15 C11 C12 C16 -1.4(14) . .
C8 C7 C12 C11 0.1(14) . .
S1 C7 C12 C11 -179.8(7) . .
C8 C7 C12 C16 -179.4(8) . .
S1 C7 C12 C16 0.8(11) . .
Cd2 O2 C13 O1 -7.3(9) . .
Cd2 O2 C13 C1 168.3(8) . .
Cd2 O1 C13 O2 8.2(10) . .
Cd2 O1 C13 O2 -99.4(9) 3_676 .
Cd2 O1 C13 C1 -167.4(7) . .
Cd2 O1 C13 C1 85.0(8) 3_676 .
C2 C1 C13 O2 93.7(11) . .
C6 C1 C13 O2 -84.1(12) . .
C2 C1 C13 O1 -90.5(12) . .
C6 C1 C13 O1 91.7(11) . .
Cd2 O3 C14 O4 -121.6(10) 3_676 .
Cd2 O3 C14 C2 58.6(12) 3_676 .
Cd1 O4 C14 O3 13.0(13) 1_655 .
Cd1 O4 C14 C2 -167.1(6) 1_655 .
C1 C2 C14 O3 15.6(14) . .
C3 C2 C14 O3 -164.9(9) . .
C1 C2 C14 O4 -164.3(9) . .
C3 C2 C14 O4 15.3(13) . .
Cd1 O6 C15 O5 18.2(11) 3_576 .
Cd1 O6 C15 C11 -161.3(6) 3_576 .
C12 C11 C15 O5 -162.8(9) . .
C10 C11 C15 O5 14.1(13) . .
C12 C11 C15 O6 16.7(13) . .
C10 C11 C15 O6 -166.5(8) . .
Cd2 O8 C16 O7 -176.5(6) . .
Cd2 O8 C16 C12 -0.2(13) . .
Cd1 O7 C16 O8 -6.2(10) . .
Cd1 O7 C16 C12 177.3(6) . .
C11 C12 C16 O8 83.3(12) . .
C7 C12 C16 O8 -97.3(11) . .
C11 C12 C16 O7 -100.3(11) . .
C7 C12 C16 O7 79.1(11) . .
C18 N1 C17 N2 -0.6(11) . .
Cd1 N1 C17 N2 -165.3(6) . .
C19 N2 C17 N1 -0.2(11) . .
C20 N2 C17 N1 -177.3(9) . .
C17 N1 C18 C19 1.3(12) . .
Cd1 N1 C18 C19 166.7(7) . .
N1 C18 C19 N2 -1.5(12) . .
C17 N2 C19 C18 1.0(11) . .
C20 N2 C19 C18 178.1(10) . .
C17 N2 C20 C21 -128.8(11) . .
C19 N2 C20 C21 54.7(15) . .
N2 C20 C21 C26 -93.8(13) . .
N2 C20 C21 C22 87.5(14) . .
C26 C21 C22 C23 2.3(17) . .
C20 C21 C22 C23 -178.9(10) . .
C21 C22 C23 C24 -0.5(17) . .
C22 C23 C24 C25 -1.1(15) . .
C22 C23 C24 C27 -179.8(10) . .
C23 C24 C25 C26 0.9(15) . .
C27 C24 C25 C26 179.6(10) . .
C22 C21 C26 C25 -2.5(17) . .
C20 C21 C26 C25 178.8(10) . .
C24 C25 C26 C21 0.9(17) . .
C28 N3 C27 C24 123.0(12) . .
C30 N3 C27 C24 -57.0(15) . .
C25 C24 C27 N3 94.5(12) . .
C23 C24 C27 N3 -86.9(13) . .
C29 N4 C28 N3 1.1(13) . .
Cd2 N4 C28 N3 162.2(7) 2_545 .
C30 N3 C28 N4 -1.1(13) . .
C27 N3 C28 N4 179.0(10) . .
C28 N4 C29 C30 -0.7(13) . .
Cd2 N4 C29 C30 -161.1(8) 2_545 .
N4 C29 C30 N3 0.1(14) . .
C28 N3 C30 C29 0.6(13) . .
C27 N3 C30 C29 -179.5(11) . .
C8 C7 S1 C6 -46.3(9) . .
C12 C7 S1 C6 133.5(8) . .
C5 C6 S1 C7 113.2(8) . .
C1 C6 S1 C7 -70.1(9) . .
