#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103162.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_7103162
loop_
_publ_author_name
'Lin, Jian-Guo'
'Xu, Yan-Yan'
'Qiu, Ling'
'Zang, Shuang-Quan'
'Lu, Chang-Sheng'
'Duan, Chun-Ying'
'Li, Yi-Zhi'
'Gao, Song'
'Meng, Qing-Jin'
_publ_section_title
;
 Ligand-to-metal ratio controlled assembly of nanoporous metal-organic
 frameworks.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2659
_journal_page_last               2661
_journal_paper_doi               10.1039/b802992j
_journal_year                    2008
_chemical_formula_moiety         'C32 H20 Cd N4 O4 S, H4 O2, 4(H2 O)'
_chemical_formula_sum            'C32 H32 Cd N4 O10 S'
_chemical_formula_weight         777.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.6911(19)
_cell_length_b                   50.103(3)
_cell_length_c                   10.0620(7)
_cell_measurement_temperature    291(2)
_cell_volume                     14464.3(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19434
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0534
_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)+(0.0490P)²+85.3446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                5628
_reflns_number_total             6355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802992j.txt
_cod_data_source_block           70308a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     F2-2d
_cod_original_sg_symbol_H-M      FDD2
_cod_database_code               7103162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1878(2) 0.27404(15) 1.0078(8) 0.0402(17) Uani 1 1 d . . .
C2 C 0.1897(2) 0.24728(16) 1.0164(7) 0.0416(18) Uani 1 1 d . . .
H2 H 0.1906 0.2369 0.9399 0.050 Uiso 1 1 calc R . .
C3 C 0.1905(3) 0.23507(11) 1.1443(10) 0.0465(15) Uani 1 1 d . . .
H3 H 0.1932 0.2166 1.1527 0.056 Uiso 1 1 calc R . .
C4 C 0.1871(3) 0.25083(18) 1.2539(9) 0.054(2) Uani 1 1 d . . .
H4 H 0.1869 0.2429 1.3376 0.064 Uiso 1 1 calc R . .
C5 C 0.1840(2) 0.27858(13) 1.2440(7) 0.0367(16) Uani 1 1 d . . .
C6 C 0.1843(2) 0.28934(13) 1.1252(8) 0.0433(14) Uani 1 1 d . . .
H6 H 0.1820 0.3078 1.1179 0.052 Uiso 1 1 calc R . .
C7 C 0.1897(2) 0.28633(14) 0.8732(8) 0.0440(16) Uani 1 1 d . . .
C8 C 0.1804(2) 0.29438(14) 1.3713(7) 0.0398(15) Uani 1 1 d . . .
C9 C 0.1536(2) 0.45991(11) 0.7092(7) 0.0394(15) Uani 1 1 d . . .
C10 C 0.1892(2) 0.44369(11) 0.6565(8) 0.0403(17) Uani 1 1 d . . .
C11 C 0.2276(2) 0.45892(13) 0.6104(6) 0.0401(15) Uani 1 1 d . . .
C12 C 0.22151(19) 0.48650(11) 0.6269(8) 0.0381(14) Uani 1 1 d . . .
C13 C 0.1080(2) 0.45277(12) 0.7583(7) 0.0372(15) Uani 1 1 d . . .
C14 C 0.0844(2) 0.46893(12) 0.8457(6) 0.0366(15) Uani 1 1 d . . .
H14 H 0.0987 0.4842 0.8784 0.044 Uiso 1 1 calc R . .
C15 C 0.03882(19) 0.46254(11) 0.8864(8) 0.0361(13) Uani 1 1 d . . .
H15 H 0.0239 0.4741 0.9451 0.043 Uiso 1 1 calc R . .
C16 C 0.0395(2) 0.42509(12) 0.7644(7) 0.0358(15) Uani 1 1 d . . .
H16 H 0.0244 0.4098 0.7350 0.043 Uiso 1 1 calc R . .
C17 C 0.0846(2) 0.42952(13) 0.7203(7) 0.0422(16) Uani 1 1 d . . .
H17 H 0.0992 0.4171 0.6657 0.051 Uiso 1 1 calc R . .
C18 C 0.1893(2) 0.41463(11) 0.6528(8) 0.0355(14) Uani 1 1 d . . .
C19 C 0.1886(2) 0.39946(15) 0.7633(8) 0.048(2) Uani 1 1 d . . .
H19 H 0.1875 0.4079 0.8456 0.057 Uiso 1 1 calc R . .
C20 C 0.1896(3) 0.37180(15) 0.7593(8) 0.0401(17) Uani 1 1 d . . .
H20 H 0.1896 0.3621 0.8380 0.048 Uiso 1 1 calc R . .
C21 C 0.1904(3) 0.37446(16) 0.5352(9) 0.049(2) Uani 1 1 d . . .
H21 H 0.1899 0.3659 0.4532 0.058 Uiso 1 1 calc R . .
C22 C 0.1911(3) 0.40115(16) 0.5342(8) 0.0487(19) Uani 1 1 d . . .
H22 H 0.1928 0.4104 0.4544 0.058 Uiso 1 1 calc R . .
C23 C 0.2713(2) 0.44863(13) 0.5551(8) 0.0427(17) Uani 1 1 d . . .
C24 C 0.2993(2) 0.43208(13) 0.6156(9) 0.051 Uani 1 1 d . . .
H24 H 0.2897 0.4246 0.6957 0.061 Uiso 1 1 calc R . .
C25 C 0.3426(2) 0.42512(15) 0.5662(8) 0.0475(17) Uani 1 1 d . . .
H25 H 0.3629 0.4152 0.6187 0.057 Uiso 1 1 calc R . .
C26 C 0.32580(19) 0.44668(13) 0.3793(8) 0.0400(14) Uani 1 1 d . . .
H26 H 0.3345 0.4518 0.2940 0.048 Uiso 1 1 calc R . .
C27 C 0.2828(2) 0.45511(13) 0.4222(7) 0.0413(16) Uani 1 1 d . . .
H27 H 0.2625 0.4645 0.3673 0.050 Uiso 1 1 calc R . .
C28 C 0.2499(2) 0.51002(12) 0.5987(7) 0.0422(17) Uani 1 1 d . . .
C29 C 0.2970(2) 0.50957(14) 0.6268(9) 0.0523(18) Uani 1 1 d . . .
H29 H 0.3109 0.4943 0.6615 0.063 Uiso 1 1 calc R . .
C30 C 0.3237(2) 0.53276(15) 0.6018(8) 0.052(2) Uani 1 1 d . . .
H30 H 0.3558 0.5320 0.6141 0.062 Uiso 1 1 calc R . .
C31 C 0.2617(3) 0.55437(14) 0.5344(9) 0.062(2) Uani 1 1 d . . .
H31 H 0.2484 0.5700 0.5023 0.074 Uiso 1 1 calc R . .
C32 C 0.2340(3) 0.53355(14) 0.5467(8) 0.0508(18) Uani 1 1 d . . .
H32 H 0.2031 0.5349 0.5195 0.061 Uiso 1 1 calc R . .
Cd1 Cd 0.186834(16) 0.312860(8) 0.63658(5) 0.03689(12) Uani 1 1 d . . .
N1 N 0.01610(18) 0.44131(10) 0.8464(5) 0.0371(13) Uani 1 1 d . . .
N2 N 0.19040(19) 0.35910(9) 0.6424(7) 0.0413(11) Uani 1 1 d . . .
N3 N 0.3556(2) 0.43236(10) 0.4449(6) 0.0418(13) Uani 1 1 d . . .
N4 N 0.3054(2) 0.55501(12) 0.5626(6) 0.0444(14) Uani 1 1 d . . .
O1 O 0.19976(18) 0.31143(8) 0.8678(5) 0.0449(12) Uani 1 1 d . . .
O2 O 0.18410(18) 0.27262(11) 0.7751(5) 0.050 Uani 1 1 d . . .
O3 O 0.18320(17) 0.31969(10) 1.3605(6) 0.0530(15) Uani 1 1 d . . .
O4 O 0.17421(16) 0.28351(10) 1.4792(5) 0.0444(12) Uani 1 1 d . . .
O5 O 0.27576(19) 0.33704(11) 0.9749(6) 0.0632(15) Uani 1 1 d . . .
H5D H 0.2524 0.3289 0.9425 0.076 Uiso 1 1 d R . .
H5C H 0.2737 0.3536 0.9571 0.076 Uiso 1 1 d R . .
O6 O 0.32428(18) 0.38069(11) 0.8613(6) 0.0652(15) Uani 1 1 d . . .
H6D H 0.3521 0.3749 0.8639 0.078 Uiso 1 1 d R . .
H6A H 0.3221 0.3948 0.9077 0.078 Uiso 1 1 d R . .
O7 O 0.40692(17) 0.35672(10) 0.8845(6) 0.0590(13) Uani 1 1 d . . .
H7A H 0.4270 0.3675 0.8529 0.071 Uiso 1 1 d R . .
H7C H 0.4077 0.3422 0.8412 0.071 Uiso 1 1 d R . .
O8 O 0.47642(19) 0.39195(11) 0.9494(6) 0.0651(15) Uani 1 1 d . . .
H8D H 0.5048 0.3874 0.9393 0.078 Uiso 1 1 d R . .
H8B H 0.4703 0.4058 0.9039 0.078 Uiso 1 1 d R . .
O9 O 0.57507(19) 0.38732(12) 0.9355(6) 0.0706(18) Uani 1 1 d . . .
H9D H 0.5810 0.3726 0.8973 0.085 Uiso 1 1 d R . .
H9B H 0.5867 0.4002 0.8913 0.085 Uiso 1 1 d R . .
O10 O 0.3431(2) 0.41115(11) 1.0567(6) 0.0643(16) Uani 1 1 d . . .
H10A H 0.3706 0.4163 1.0742 0.077 Uiso 1 1 d R . .
H10C H 0.3427 0.4037 0.9807 0.077 Uiso 1 1 d R . .
S1 S 0.16732(5) 0.49280(3) 0.69897(17) 0.0338(3) 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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
C2 C1 C6 119.4(8) . . ?
C2 C1 C7 118.0(6) . . ?
C6 C1 C7 122.6(7) . . ?
C1 C2 C3 119.1(7) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.6(7) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 C8 123.9(6) . . ?
C4 C5 C8 117.8(7) . . ?
C5 C6 C1 122.7(6) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
O2 C7 O1 123.1(7) . . ?
O2 C7 C1 120.1(6) . . ?
O1 C7 C1 116.7(7) . . ?
O2 C7 Cd1 64.0(4) . . ?
O1 C7 Cd1 59.7(4) . . ?
C1 C7 Cd1 174.0(5) . . ?
O4 C8 O3 121.7(7) . . ?
O4 C8 C5 121.8(6) . . ?
O3 C8 C5 116.5(6) . . ?
C10 C9 C13 130.0(5) . . ?
C10 C9 S1 111.7(5) . . ?
C13 C9 S1 118.1(4) . . ?
C9 C10 C11 112.1(5) . . ?
C9 C10 C18 126.0(6) . . ?
C11 C10 C18 121.9(6) . . ?
C12 C11 C10 113.2(6) . . ?
C12 C11 C23 119.9(6) . . ?
C10 C11 C23 126.8(6) . . ?
C11 C12 C28 134.6(5) . . ?
C11 C12 S1 109.8(4) . . ?
C28 C12 S1 115.6(4) . . ?
C14 C13 C17 115.4(6) . . ?
C14 C13 C9 121.3(6) . . ?
C17 C13 C9 123.3(6) . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
N1 C15 C14 123.9(6) . . ?
N1 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N1 C16 C17 124.6(6) . . ?
N1 C16 H16 117.7 . . ?
C17 C16 H16 117.7 . . ?
C16 C17 C13 119.6(6) . . ?
C16 C17 H17 120.2 . . ?
C13 C17 H17 120.2 . . ?
C19 C18 C22 116.1(6) . . ?
C19 C18 C10 122.9(7) . . ?
C22 C18 C10 120.9(8) . . ?
C18 C19 C20 122.7(7) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
N2 C20 C19 120.1(7) . . ?
N2 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N2 C21 C22 125.9(8) . . ?
N2 C21 H21 117.0 . . ?
C22 C21 H21 117.0 . . ?
C21 C22 C18 119.0(8) . . ?
C21 C22 H22 120.5 . . ?
C18 C22 H22 120.5 . . ?
C24 C23 C27 116.4(6) . . ?
C24 C23 C11 124.9(7) . . ?
C27 C23 C11 118.5(6) . . ?
C23 C24 C25 123.0(7) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
N3 C25 C24 121.0(7) . . ?
N3 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
N3 C26 C27 127.1(7) . . ?
N3 C26 H26 116.4 . . ?
C27 C26 H26 116.4 . . ?
C26 C27 C23 115.8(6) . . ?
C26 C27 H27 122.1 . . ?
C23 C27 H27 122.1 . . ?
C32 C28 C29 114.7(6) . . ?
C32 C28 C12 125.7(6) . . ?
C29 C28 C12 119.6(6) . . ?
C28 C29 C30 118.7(7) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N4 C30 C29 122.8(7) . . ?
N4 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N4 C31 C32 125.9(8) . . ?
N4 C31 H31 117.0 . . ?
C32 C31 H31 117.0 . . ?
C31 C32 C28 121.2(8) . . ?
C31 C32 H32 119.4 . . ?
C28 C32 H32 119.4 . . ?
O4 Cd1 N1 88.60(18) 1_554 7_554 ?
O4 Cd1 N2 134.1(2) 1_554 . ?
N1 Cd1 N2 92.93(19) 7_554 . ?
O4 Cd1 O1 135.98(17) 1_554 . ?
N1 Cd1 O1 90.88(18) 7_554 . ?
N2 Cd1 O1 89.9(2) . . ?
O4 Cd1 N3 94.74(18) 1_554 15_455 ?
N1 Cd1 N3 175.9(2) 7_554 15_455 ?
N2 Cd1 N3 86.41(18) . 15_455 ?
O1 Cd1 N3 85.1(2) . 15_455 ?
O4 Cd1 O2 81.6(2) 1_554 . ?
N1 Cd1 O2 93.24(18) 7_554 . ?
N2 Cd1 O2 143.9(2) . . ?
O1 Cd1 O2 54.49(16) . . ?
N3 Cd1 O2 84.99(19) 15_455 . ?
O4 Cd1 C7 108.0(2) 1_554 . ?
N1 Cd1 C7 94.55(19) 7_554 . ?
N2 Cd1 C7 117.6(2) . . ?
O1 Cd1 C7 28.24(18) . . ?
N3 Cd1 C7 82.2(2) 15_455 . ?
O2 Cd1 C7 26.41(19) . . ?
O4 Cd1 O6 143.57(14) 1_554 . ?
N1 Cd1 O6 56.09(14) 7_554 . ?
N2 Cd1 O6 50.31(16) . . ?
O1 Cd1 O6 61.03(12) . . ?
N3 Cd1 O6 120.95(15) 15_455 . ?
O2 Cd1 O6 106.75(14) . . ?
C7 Cd1 O6 85.60(16) . . ?
C15 N1 C16 115.6(5) . . ?
C15 N1 Cd1 120.5(4) . 15_455 ?
C16 N1 Cd1 123.0(4) . 15_455 ?
C21 N2 C20 116.1(5) . . ?
C21 N2 Cd1 124.0(6) . . ?
C20 N2 Cd1 119.7(5) . . ?
C26 N3 C25 115.6(6) . . ?
C26 N3 Cd1 117.3(4) . 7_554 ?
C25 N3 Cd1 121.5(5) . 7_554 ?
C31 N4 C30 116.3(6) . . ?
C7 O1 Cd1 92.0(4) . . ?
C7 O2 Cd1 89.6(4) . . ?
C8 O4 Cd1 108.5(5) . 1_556 ?
H5D O5 H5C 109.5 . . ?
O10 O6 Cd1 144.5(2) . . ?
O10 O6 H6D 88.9 . . ?
Cd1 O6 H6D 117.5 . . ?
Cd1 O6 H6A 131.8 . . ?
H6D O6 H6A 109.6 . . ?
H7A O7 H7C 109.5 . . ?
H8D O8 H8B 110.6 . . ?
H9D O9 H9B 110.0 . . ?
O6 O10 H10A 122.7 . . ?
H10A O10 H10C 109.5 . . ?
C9 S1 C12 93.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.345(10) . ?
C1 C6 1.411(10) . ?
C1 C7 1.489(11) . ?
C2 C3 1.425(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.312(11) . ?
C5 C8 1.509(10) . ?
C6 H6 0.9300 . ?
C7 O2 1.213(9) . ?
C7 O1 1.292(8) . ?
C7 Cd1 2.728(8) . ?
C8 O4 1.228(9) . ?
C8 O3 1.275(8) . ?
C9 C10 1.409(9) . ?
C9 C13 1.443(9) . ?
C9 S1 1.697(6) . ?
C10 C11 1.418(9) . ?
C10 C18 1.456(8) . ?
C11 C12 1.403(9) . ?
C11 C23 1.465(9) . ?
C12 C28 1.461(8) . ?
C12 S1 1.744(6) . ?
C13 C14 1.374(9) . ?
C13 C17 1.398(9) . ?
C14 C15 1.407(8) . ?
C14 H14 0.9300 . ?
C15 N1 1.311(8) . ?
C15 H15 0.9300 . ?
C16 N1 1.338(7) . ?
C16 C17 1.387(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.347(11) . ?
C18 C22 1.372(11) . ?
C19 C20 1.387(10) . ?
C19 H19 0.9300 . ?
C20 N2 1.338(10) . ?
C20 H20 0.9300 . ?
C21 N2 1.325(10) . ?
C21 C22 1.338(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.305(10) . ?
C23 C27 1.415(10) . ?
C24 C25 1.384(9) . ?
C24 H24 0.9300 . ?
C25 N3 1.327(9) . ?
C25 H25 0.9300 . ?
C26 N3 1.297(8) . ?
C26 C27 1.374(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C32 1.368(10) . ?
C28 C29 1.381(10) . ?
C29 C30 1.414(9) . ?
C29 H29 0.9300 . ?
C30 N4 1.294(10) . ?
C30 H30 0.9300 . ?
C31 N4 1.286(11) . ?
C31 C32 1.316(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
Cd1 O4 2.191(5) 1_554 ?
Cd1 N1 2.319(5) 7_554 ?
Cd1 N2 2.320(4) . ?
Cd1 O1 2.357(5) . ?
Cd1 N3 2.414(6) 15_455 ?
Cd1 O2 2.452(5) . ?
Cd1 O6 5.676(5) . ?
N1 Cd1 2.319(5) 15_455 ?
N3 Cd1 2.414(6) 7_554 ?
O4 Cd1 2.191(5) 1_556 ?
O5 H5D 0.8497 . ?
O5 H5C 0.8499 . ?
O6 O10 2.547(8) . ?
O6 H6D 0.8501 . ?
O6 H6A 0.8500 . ?
O7 H7A 0.8501 . ?
O7 H7C 0.8499 . ?
O8 H8D 0.8499 . ?
O8 H8B 0.8502 . ?
O9 H9D 0.8499 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8501 . ?
O10 H10C 0.8499 . ?
