#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/20/7222026.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_7222026
loop_
_publ_author_name
'Guo, Huadong'
'Yan, Yongnian'
'Wang, Nan'
'Guo, Xianmin'
'Zheng, Guoli'
'Qi, Yanjuan'
_publ_section_title
;
 A series of entangled coordination polymers assembled by a V-shaped
 bisimidazole ligand and various dicarboxylic acids: synthesis,
 characterization and luminescence properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6512
_journal_paper_doi               10.1039/C5CE00903K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C60 H44 Cd2 N8 O16 S2'
_chemical_formula_sum            'C60 H44 Cd2 N8 O16 S2'
_chemical_formula_weight         1421.95
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-06 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.948(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.327(9)
_cell_length_b                   10.439(5)
_cell_length_c                   28.387(12)
_cell_measurement_reflns_used    5664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.61
_cell_volume                     5846(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16488
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0787P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                3904
_reflns_number_total             5664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00903k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        5846(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7222026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.6698(3) 0.4288(6) 0.7282(2) 0.0562(17) Uani 1 1 d .
H1 H 0.6470 0.5007 0.7354 0.067 Uiso 1 1 calc R
C2 C 0.7136(3) 0.4246(6) 0.6996(2) 0.0529(16) Uani 1 1 d .
H2 H 0.7263 0.4949 0.6837 0.064 Uiso 1 1 calc R
C3 C 0.7071(3) 0.2342(6) 0.7246(2) 0.0494(15) Uani 1 1 d .
H3 H 0.7138 0.1466 0.7297 0.059 Uiso 1 1 calc R
C4 C 0.6209(3) 0.2609(5) 0.77344(18) 0.0367(12) Uani 1 1 d .
C5 C 0.6094(3) 0.1322(5) 0.77690(19) 0.0452(14) Uani 1 1 d .
H5 H 0.6314 0.0737 0.7613 0.054 Uiso 1 1 calc R
C6 C 0.5651(3) 0.0891(5) 0.80345(19) 0.0448(14) Uani 1 1 d .
H6 H 0.5573 0.0018 0.8059 0.054 Uiso 1 1 calc R
C7 C 0.5322(3) 0.1767(5) 0.82642(18) 0.0397(13) Uani 1 1 d .
C8 C 0.5443(3) 0.3066(5) 0.8231(2) 0.0480(15) Uani 1 1 d .
H8 H 0.5221 0.3654 0.8384 0.058 Uiso 1 1 calc R
C9 C 0.5894(3) 0.3488(5) 0.7972(2) 0.0488(15) Uani 1 1 d .
H9 H 0.5986 0.4358 0.7957 0.059 Uiso 1 1 calc R
C10 C 0.5206(3) 0.0916(5) 0.91761(19) 0.0387(13) Uani 1 1 d .
C11 C 0.5466(3) -0.0310(5) 0.9296(2) 0.0491(15) Uani 1 1 d .
H11 H 0.5380 -0.0967 0.9069 0.059 Uiso 1 1 calc R
C12 C 0.5855(3) -0.0527(5) 0.9761(2) 0.0528(16) Uani 1 1 d .
H12 H 0.6020 -0.1346 0.9848 0.063 Uiso 1 1 calc R
C13 C 0.6006(3) 0.0460(5) 1.01013(19) 0.0393(13) Uani 1 1 d .
C14 C 0.5752(3) 0.1685(6) 0.9972(2) 0.0523(15) Uani 1 1 d .
H14 H 0.5853 0.2355 1.0194 0.063 Uiso 1 1 calc R
C15 C 0.5349(3) 0.1896(6) 0.9512(2) 0.0522(16) Uani 1 1 d .
H15 H 0.5173 0.2709 0.9427 0.063 Uiso 1 1 calc R
C16 C 0.6557(3) 0.1044(6) 1.0972(2) 0.0519(15) Uani 1 1 d .
H16 H 0.6348 0.1825 1.0994 0.062 Uiso 1 1 calc R
C17 C 0.6869(3) -0.0778(6) 1.0705(2) 0.0479(14) Uani 1 1 d .
H17 H 0.6896 -0.1467 1.0502 0.058 Uiso 1 1 calc R
C18 C 0.7037(3) 0.0463(6) 1.1323(2) 0.0521(16) Uani 1 1 d .
H18 H 0.7207 0.0783 1.1634 0.063 Uiso 1 1 calc R
C19 C 0.9382(3) 0.1271(5) 0.6159(2) 0.0402(13) Uani 1 1 d .
C20 C 0.9727(3) 0.0786(5) 0.57764(18) 0.0366(12) Uani 1 1 d .
C21 C 1.0404(3) 0.0364(5) 0.59061(19) 0.0409(13) Uani 1 1 d .
H21 H 1.0649 0.0417 0.6228 0.049 Uiso 1 1 calc R
C22 C 1.0707(3) -0.0130(5) 0.55590(18) 0.0407(13) Uani 1 1 d .
H22 H 1.1155 -0.0408 0.5649 0.049 Uiso 1 1 calc R
C23 C 1.0342(3) -0.0217(5) 0.50688(18) 0.0353(12) Uani 1 1 d .
C24 C 0.9366(3) 0.0708(5) 0.52992(19) 0.0379(12) Uani 1 1 d .
H24 H 0.8918 0.0984 0.5217 0.045 Uiso 1 1 calc R
C25 C 0.7340(3) 0.6966(5) 0.4866(2) 0.0407(13) Uani 1 1 d .
C26 C 0.7382(3) 0.5772(6) 0.5137(2) 0.0465(14) Uani 1 1 d .
H26 H 0.7174 0.5041 0.4983 0.056 Uiso 1 1 calc R
C27 C 0.7718(3) 0.5711(5) 0.5609(2) 0.0431(14) Uani 1 1 d .
C28 C 0.8040(3) 0.6829(6) 0.5854(2) 0.0480(14) Uani 1 1 d .
H28 H 0.8277 0.6778 0.6178 0.058 Uiso 1 1 calc R
C29 C 0.7999(3) 0.7962(6) 0.5614(2) 0.0527(16) Uani 1 1 d .
H29 H 0.8202 0.8690 0.5774 0.063 Uiso 1 1 calc R
C30 C 0.7787(3) 0.4441(5) 0.5881(2) 0.0416(13) Uani 1 1 d .
N1 N 0.7369(2) 0.3027(5) 0.69708(16) 0.0461(12) Uani 1 1 d .
N2 N 0.6652(2) 0.3055(4) 0.74476(15) 0.0388(11) Uani 1 1 d .
N3 N 0.6443(2) 0.0237(4) 1.05721(16) 0.0403(11) Uani 1 1 d .
N4 N 0.7235(2) -0.0671(4) 1.11501(17) 0.0455(11) Uani 1 1 d .
O1 O 0.9738(2) 0.1439(5) 0.65816(14) 0.0601(12) Uani 1 1 d .
O2 O 0.8750(2) 0.1430(4) 0.60316(13) 0.0576(11) Uani 1 1 d .
O3 O 0.7438(2) 0.3487(4) 0.56963(14) 0.0568(11) Uani 1 1 d .
O4 O 0.8197(2) 0.4391(4) 0.62886(14) 0.0509(10) Uani 1 1 d .
O5 O 0.4448(2) 0.0036(4) 0.83634(15) 0.0643(12) Uani 1 1 d .
O6 O 0.4270(2) 0.2275(4) 0.86037(16) 0.0614(12) Uani 1 1 d .
OW1 O 0.88354(19) 0.1748(4) 0.70984(12) 0.0482(10) Uani 1 1 d .
OW2 O 0.9010(3) 0.2511(4) 0.80312(16) 0.0675(13) Uani 1 1 d .
S1 S 0.47237(7) 0.12309(15) 0.85820(5) 0.0464(4) Uani 1 1 d .
Cd1 Cd 0.799236(19) 0.22889(4) 0.642970(12) 0.03419(15) 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 N2 106.5(5) . .
C2 C1 H1 126.7 . .
N2 C1 H1 126.7 . .
C1 C2 N1 110.6(5) . .
C1 C2 H2 124.7 . .
N1 C2 H2 124.7 . .
N1 C3 N2 112.3(5) . .
N1 C3 H3 123.8 . .
N2 C3 H3 123.8 . .
C5 C4 C9 120.5(5) . .
C5 C4 N2 120.1(5) . .
C9 C4 N2 119.4(5) . .
C4 C5 C6 120.2(5) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 119.6(5) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C8 C7 C6 120.1(5) . .
C8 C7 S1 120.0(4) . .
C6 C7 S1 120.0(4) . .
C9 C8 C7 120.1(5) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C4 119.6(5) . .
C8 C9 H9 120.2 . .
C4 C9 H9 120.2 . .
C15 C10 C11 120.4(5) . .
C15 C10 S1 119.8(4) . .
C11 C10 S1 119.7(4) . .
C12 C11 C10 118.7(5) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
C11 C12 C13 121.3(5) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C12 C13 C14 119.3(5) . .
C12 C13 N3 120.6(5) . .
C14 C13 N3 120.0(5) . .
C15 C14 C13 119.4(6) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C10 C15 C14 120.9(5) . .
C10 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C18 C16 N3 106.1(5) . .
C18 C16 H16 126.9 . .
N3 C16 H16 126.9 . .
N4 C17 N3 112.1(5) . .
N4 C17 H17 124.0 . .
N3 C17 H17 124.0 . .
C16 C18 N4 110.0(5) . .
C16 C18 H18 125.0 . .
N4 C18 H18 125.0 . .
O1 C19 O2 124.7(5) . .
O1 C19 C20 118.2(5) . .
O2 C19 C20 117.0(5) . .
C24 C20 C21 119.6(5) . .
C24 C20 C19 119.7(5) . .
C21 C20 C19 120.6(5) . .
C22 C21 C20 120.4(5) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 120.6(5) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 122.4(5) 5_756 .
C24 C23 C23 117.9(6) 5_756 5_756
C22 C23 C23 119.7(6) . 5_756
C20 C24 C23 121.8(5) . 5_756
C20 C24 H24 119.1 . .
C23 C24 H24 119.1 5_756 .
C29 C25 C25 123.0(7) 7_666 7_666
C29 C25 C26 121.5(5) 7_666 .
C25 C25 C26 115.5(6) 7_666 .
C27 C26 C25 121.0(5) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C26 C27 C28 120.4(5) . .
C26 C27 C30 120.4(5) . .
C28 C27 C30 119.2(5) . .
C29 C28 C27 119.9(5) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C25 120.2(6) . 7_666
C28 C29 H29 119.9 . .
C25 C29 H29 119.9 7_666 .
O4 C30 O3 122.2(5) . .
O4 C30 C27 117.6(5) . .
O3 C30 C27 120.2(5) . .
O4 C30 Cd1 57.2(3) . .
O3 C30 Cd1 65.0(3) . .
C27 C30 Cd1 174.8(4) . .
C3 N1 C2 105.2(5) . .
C3 N1 Cd1 127.7(4) . .
C2 N1 Cd1 126.1(4) . .
C3 N2 C1 105.5(5) . .
C3 N2 C4 127.4(5) . .
C1 N2 C4 126.9(5) . .
C17 N3 C16 106.1(5) . .
C17 N3 C13 126.4(5) . .
C16 N3 C13 127.4(5) . .
C17 N4 C18 105.7(5) . .
C17 N4 Cd1 116.7(4) . 6_556
C18 N4 Cd1 137.6(4) . 6_556
C19 O2 Cd1 131.9(3) . .
C30 O3 Cd1 87.3(3) . .
C30 O4 Cd1 95.3(3) . .
O6 S1 O5 119.1(3) . .
O6 S1 C10 108.3(3) . .
O5 S1 C10 108.5(3) . .
O6 S1 C7 108.0(3) . .
O5 S1 C7 107.3(3) . .
C10 S1 C7 104.7(2) . .
O4 Cd1 N4 141.35(15) . 6
O4 Cd1 O2 96.70(16) . .
N4 Cd1 O2 90.91(16) 6 .
O4 Cd1 OW1 104.45(15) . .
N4 Cd1 OW1 114.14(16) 6 .
O2 Cd1 OW1 81.71(14) . .
O4 Cd1 N1 87.06(16) . .
N4 Cd1 N1 92.61(17) 6 .
O2 Cd1 N1 168.94(15) . .
OW1 Cd1 N1 87.28(15) . .
O4 Cd1 O3 55.16(13) . .
N4 Cd1 O3 87.08(15) 6 .
O2 Cd1 O3 90.39(15) . .
OW1 Cd1 O3 157.30(15) . .
N1 Cd1 O3 100.25(16) . .
O4 Cd1 C30 27.44(15) . .
N4 Cd1 C30 114.46(18) 6 .
O2 Cd1 C30 93.97(16) . .
OW1 Cd1 C30 131.25(17) . .
N1 Cd1 C30 94.10(16) . .
O3 Cd1 C30 27.72(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.343(8) .
C1 N2 1.382(7) .
C1 H1 0.9300 .
C2 N1 1.365(7) .
C2 H2 0.9300 .
C3 N1 1.311(7) .
C3 N2 1.357(7) .
C3 H3 0.9300 .
C4 C5 1.372(8) .
C4 C9 1.384(8) .
C4 N2 1.430(7) .
C5 C6 1.381(8) .
C5 H5 0.9300 .
C6 C7 1.385(8) .
C6 H6 0.9300 .
C7 C8 1.385(8) .
C7 S1 1.771(6) .
C8 C9 1.378(8) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C15 1.380(8) .
C10 C11 1.395(8) .
C10 S1 1.765(5) .
C11 C12 1.383(8) .
C11 H11 0.9300 .
C12 C13 1.395(8) .
C12 H12 0.9300 .
C13 C14 1.394(8) .
C13 N3 1.435(7) .
C14 C15 1.383(8) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C18 1.358(8) .
C16 N3 1.386(7) .
C16 H16 0.9300 .
C17 N4 1.309(7) .
C17 N3 1.362(7) .
C17 H17 0.9300 .
C18 N4 1.377(7) .
C18 H18 0.9300 .
C19 O1 1.254(6) .
C19 O2 1.259(6) .
C19 C20 1.516(7) .
C20 C24 1.379(7) .
C20 C21 1.407(7) .
C21 C22 1.381(7) .
C21 H21 0.9300 .
C22 C23 1.413(7) .
C22 H22 0.9300 .
C23 C24 1.416(7) 5_756
C23 C23 1.425(10) 5_756
C24 C23 1.416(7) 5_756
C24 H24 0.9300 .
C25 C29 1.373(8) 7_666
C25 C25 1.416(11) 7_666
C25 C26 1.456(8) .
C26 C27 1.350(7) .
C26 H26 0.9300 .
C27 C28 1.433(8) .
C27 C30 1.524(8) .
C28 C29 1.358(8) .
C28 H28 0.9300 .
C29 C25 1.373(8) 7_666
C29 H29 0.9300 .
C30 O4 1.254(6) .
C30 O3 1.261(7) .
C30 Cd1 2.708(5) .
N1 Cd1 2.344(4) .
N4 Cd1 2.294(5) 6_556
O2 Cd1 2.301(4) .
O3 Cd1 2.457(4) .
O4 Cd1 2.287(4) .
O5 S1 1.444(4) .
O6 S1 1.439(4) .
OW1 Cd1 2.300(4) .
Cd1 N4 2.294(5) 6
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
N2 C1 C2 N1 0.3(8) . .
C9 C4 C5 C6 1.3(9) . .
N2 C4 C5 C6 -178.1(5) . .
C4 C5 C6 C7 0.2(8) . .
C5 C6 C7 C8 -0.7(8) . .
C5 C6 C7 S1 177.1(4) . .
C6 C7 C8 C9 -0.4(8) . .
S1 C7 C8 C9 -178.1(5) . .
C7 C8 C9 C4 1.8(9) . .
C5 C4 C9 C8 -2.3(9) . .
N2 C4 C9 C8 177.1(5) . .
C15 C10 C11 C12 1.6(9) . .
S1 C10 C11 C12 178.5(5) . .
C10 C11 C12 C13 -1.9(9) . .
C11 C12 C13 C14 0.7(9) . .
C11 C12 C13 N3 -176.3(5) . .
C12 C13 C14 C15 0.8(9) . .
N3 C13 C14 C15 177.8(5) . .
C11 C10 C15 C14 -0.1(9) . .
S1 C10 C15 C14 -177.0(5) . .
C13 C14 C15 C10 -1.1(9) . .
N3 C16 C18 N4 1.2(7) . .
O1 C19 C20 C24 -173.8(5) . .
O2 C19 C20 C24 8.7(8) . .
O1 C19 C20 C21 9.0(8) . .
O2 C19 C20 C21 -168.5(5) . .
C24 C20 C21 C22 -0.1(8) . .
C19 C20 C21 C22 177.1(5) . .
C20 C21 C22 C23 0.1(8) . .
C21 C22 C23 C24 179.5(5) . 5_756
C21 C22 C23 C23 0.5(9) . 5_756
C21 C20 C24 C23 -0.4(8) . 5_756
C19 C20 C24 C23 -177.6(5) . 5_756
C29 C25 C26 C27 179.8(5) 7_666 .
C25 C25 C26 C27 -1.2(9) 7_666 .
C25 C26 C27 C28 0.2(8) . .
C25 C26 C27 C30 -177.0(5) . .
C26 C27 C28 C29 0.9(9) . .
C30 C27 C28 C29 178.3(5) . .
C27 C28 C29 C25 -1.1(9) . 7_666
C26 C27 C30 O4 168.2(5) . .
C28 C27 C30 O4 -9.1(8) . .
C26 C27 C30 O3 -12.0(8) . .
C28 C27 C30 O3 170.7(5) . .
C26 C27 C30 Cd1 169(4) . .
C28 C27 C30 Cd1 -8(4) . .
N2 C3 N1 C2 0.2(7) . .
N2 C3 N1 Cd1 -168.6(4) . .
C1 C2 N1 C3 -0.3(8) . .
C1 C2 N1 Cd1 168.8(4) . .
N1 C3 N2 C1 0.0(7) . .
N1 C3 N2 C4 174.8(5) . .
C2 C1 N2 C3 -0.2(7) . .
C2 C1 N2 C4 -175.0(5) . .
C5 C4 N2 C3 -10.3(9) . .
C9 C4 N2 C3 170.3(6) . .
C5 C4 N2 C1 163.4(6) . .
C9 C4 N2 C1 -16.0(8) . .
N4 C17 N3 C16 0.0(7) . .
N4 C17 N3 C13 175.8(5) . .
C18 C16 N3 C17 -0.8(7) . .
C18 C16 N3 C13 -176.4(5) . .
C12 C13 N3 C17 16.0(8) . .
C14 C13 N3 C17 -161.0(6) . .
C12 C13 N3 C16 -169.2(6) . .
C14 C13 N3 C16 13.9(8) . .
N3 C17 N4 C18 0.7(7) . .
N3 C17 N4 Cd1 -179.2(4) . 6_556
C16 C18 N4 C17 -1.2(7) . .
C16 C18 N4 Cd1 178.7(4) . 6_556
O1 C19 O2 Cd1 8.8(9) . .
C20 C19 O2 Cd1 -173.9(3) . .
O4 C30 O3 Cd1 -0.2(6) . .
C27 C30 O3 Cd1 -179.9(5) . .
O3 C30 O4 Cd1 0.2(6) . .
C27 C30 O4 Cd1 179.9(4) . .
C15 C10 S1 O6 -29.6(5) . .
C11 C10 S1 O6 153.4(5) . .
C15 C10 S1 O5 -160.2(5) . .
C11 C10 S1 O5 22.8(5) . .
C15 C10 S1 C7 85.4(5) . .
C11 C10 S1 C7 -91.5(5) . .
C8 C7 S1 O6 21.7(5) . .
C6 C7 S1 O6 -156.1(4) . .
C8 C7 S1 O5 151.2(4) . .
C6 C7 S1 O5 -26.6(5) . .
C8 C7 S1 C10 -93.6(5) . .
C6 C7 S1 C10 88.6(5) . .
C30 O4 Cd1 N4 -14.2(5) . 6
C30 O4 Cd1 O2 85.7(3) . .
C30 O4 Cd1 OW1 168.8(3) . .
C30 O4 Cd1 N1 -104.7(3) . .
C30 O4 Cd1 O3 -0.1(3) . .
C19 O2 Cd1 O4 80.9(5) . .
C19 O2 Cd1 N4 -137.0(5) . 6
C19 O2 Cd1 OW1 -22.8(5) . .
C19 O2 Cd1 N1 -28.4(12) . .
C19 O2 Cd1 O3 135.9(5) . .
C19 O2 Cd1 C30 108.4(5) . .
C3 N1 Cd1 O4 -177.2(5) . .
C2 N1 Cd1 O4 16.1(5) . .
C3 N1 Cd1 N4 41.5(5) . 6
C2 N1 Cd1 N4 -125.2(5) . 6
C3 N1 Cd1 O2 -67.0(11) . .
C2 N1 Cd1 O2 126.4(8) . .
C3 N1 Cd1 OW1 -72.6(5) . .
C2 N1 Cd1 OW1 120.8(5) . .
C3 N1 Cd1 O3 129.0(5) . .
C2 N1 Cd1 O3 -37.7(5) . .
C3 N1 Cd1 C30 156.2(5) . .
C2 N1 Cd1 C30 -10.4(5) . .
C30 O3 Cd1 O4 0.1(3) . .
C30 O3 Cd1 N4 171.3(4) . 6
C30 O3 Cd1 O2 -97.8(3) . .
C30 O3 Cd1 OW1 -28.7(6) . .
C30 O3 Cd1 N1 79.2(4) . .
O3 C30 Cd1 O4 -179.8(6) . .
C27 C30 Cd1 O4 -1(4) . .
O4 C30 Cd1 N4 170.3(3) . 6
O3 C30 Cd1 N4 -9.6(4) . 6
C27 C30 Cd1 N4 170(4) . 6
O4 C30 Cd1 O2 -96.9(3) . .
O3 C30 Cd1 O2 83.3(3) . .
C27 C30 Cd1 O2 -98(4) . .
O4 C30 Cd1 OW1 -14.4(4) . .
O3 C30 Cd1 OW1 165.7(3) . .
C27 C30 Cd1 OW1 -15(4) . .
O4 C30 Cd1 N1 75.5(3) . .
O3 C30 Cd1 N1 -104.3(3) . .
C27 C30 Cd1 N1 75(4) . .
O4 C30 Cd1 O3 179.8(6) . .
C27 C30 Cd1 O3 179(100) . .
