#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/44/2224431.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_2224431
loop_
_publ_author_name
'Jia, Jia'
'Zhang, Youdi'
'Zhao, Yanhui'
_publ_section_title
catena-Poly[[bis(2,2'-bipyridine-κ²N,N')cadmium(II)]-μ-9,10-dioxoanthracene-1,5-disulfonato-κ²O¹:O⁵]
_journal_coeditor_code           SI2219
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1580
_journal_page_last               m1581
_journal_paper_doi               10.1107/S1600536809046881
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C14 H6 O8 S2) (C10 H8 N2)2]'
_chemical_formula_moiety         'C34 H22 Cd N4 O8 S2'
_chemical_formula_sum            'C34 H22 Cd N4 O8 S2'
_chemical_formula_weight         791.08
_chemical_name_systematic
;
catena-Poly[[bis(2,2'-bipyridine-κ²N,N')cadmium(II)]-
μ-9,10-dioxoanthracene-1,5-disulfonato-κ²O¹:O⁵]
;
_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           SHELXL-97
_cell_angle_alpha                94.0440(10)
_cell_angle_beta                 90.2390(10)
_cell_angle_gamma                97.0250(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3807(7)
_cell_length_b                   10.7406(8)
_cell_length_c                   13.1289(9)
_cell_measurement_reflns_used    6497
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.53
_cell_volume                     1449.08(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt,
1999)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0100
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7435
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.8159
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²+0.8688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                4773
_reflns_number_total             5078
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            si2219.cif
_cod_data_source_block           I
_cod_database_code               2224431
_cod_database_fobs_code          2224431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Cd Cd1 0.739498(14) -0.019562(14) 0.758892(11) 0.02811(7) Uani d . 1 . .
S S1 0.98757(5) 0.25760(5) 0.82102(4) 0.03023(12) Uani d . 1 . .
S S2 0.49276(5) 0.76753(5) 0.66792(4) 0.03213(13) Uani d . 1 . .
O O1 1.06004(17) 0.33125(16) 0.74831(15) 0.0487(4) Uani d . 1 . .
O O2 0.92846(15) 0.13520(14) 0.77782(13) 0.0374(4) Uani d . 1 . .
O O3 1.06023(18) 0.24621(18) 0.91345(14) 0.0515(5) Uani d . 1 . .
O O4 0.56626(15) 0.81750(15) 0.76110(13) 0.0416(4) Uani d . 1 . .
O O5 0.36219(14) 0.71481(15) 0.68755(13) 0.0399(4) Uani d . 1 . .
O O6 0.50253(18) 0.85773(17) 0.59052(15) 0.0529(5) Uani d . 1 . .
O O7 0.8128(2) 0.29015(19) 0.64176(13) 0.0602(6) Uani d . 1 . .
O O8 0.49447(18) 0.5670(2) 0.82193(14) 0.0557(5) Uani d . 1 . .
N N1 0.73658(17) 0.02158(16) 0.93351(13) 0.0282(4) Uani d . 1 . .
N N2 0.57917(17) 0.11075(16) 0.79681(13) 0.0288(4) Uani d . 1 . .
N N3 0.79152(17) -0.03642(17) 0.59157(13) 0.0287(4) Uani d . 1 . .
N N4 0.87250(17) -0.18502(17) 0.73225(14) 0.0304(4) Uani d . 1 . .
C C1 0.6531(2) 0.09907(19) 0.97055(15) 0.0267(4) Uani d . 1 . .
C C2 0.8247(2) -0.0124(2) 0.99750(17) 0.0348(5) Uani d . 1 . .
H H2 0.8824 -0.0662 0.9718 0.042 Uiso calc R 1 . .
C C3 0.8343(2) 0.0280(2) 1.09904(17) 0.0377(5) Uani d . 1 . .
H H3 0.8970 0.0026 1.1410 0.045 Uiso calc R 1 . .
C C4 0.7489(2) 0.1070(2) 1.13697(17) 0.0397(5) Uani d . 1 . .
H H4 0.7529 0.1361 1.2054 0.048 Uiso calc R 1 . .
C C5 0.6570(2) 0.1427(2) 1.07233(17) 0.0365(5) Uani d . 1 . .
H H5 0.5981 0.1957 1.0971 0.044 Uiso calc R 1 . .
C C6 0.5603(2) 0.14002(19) 0.89629(16) 0.0272(4) Uani d . 1 . .
C C7 0.4978(2) 0.1472(2) 0.72820(18) 0.0366(5) Uani d . 1 . .
H H7 0.5097 0.1257 0.6593 0.044 Uiso calc R 1 . .
C C8 0.3976(2) 0.2151(2) 0.75536(19) 0.0396(5) Uani d . 1 . .
H H8 0.3445 0.2410 0.7058 0.048 Uiso calc R 1 . .
C C9 0.3776(2) 0.2439(2) 0.8570(2) 0.0415(6) Uani d . 1 . .
H H9 0.3095 0.2884 0.8775 0.050 Uiso calc R 1 . .
C C10 0.4594(2) 0.2061(2) 0.92850(18) 0.0369(5) Uani d . 1 . .
H H10 0.4471 0.2247 0.9978 0.044 Uiso calc R 1 . .
C C11 0.86840(19) -0.12295(19) 0.55847(16) 0.0272(4) Uani d . 1 . .
C C12 0.7463(2) 0.0352(2) 0.52407(17) 0.0343(5) Uani d . 1 . .
H H12 0.6919 0.0936 0.5471 0.041 Uiso calc R 1 . .
C C13 0.7761(2) 0.0268(2) 0.42227(17) 0.0386(5) Uani d . 1 . .
H H13 0.7431 0.0785 0.3773 0.046 Uiso calc R 1 . .
C C14 0.8560(2) -0.0599(2) 0.38872(17) 0.0382(5) Uani d . 1 . .
H H14 0.8791 -0.0669 0.3204 0.046 Uiso calc R 1 . .
C C15 0.9019(2) -0.1368(2) 0.45681(17) 0.0345(5) Uani d . 1 . .
H H15 0.9547 -0.1970 0.4346 0.041 Uiso calc R 1 . .
C C16 0.9134(2) -0.2036(2) 0.63649(16) 0.0286(4) Uani d . 1 . .
C C17 0.9074(2) -0.2606(2) 0.80218(18) 0.0378(5) Uani d . 1 . .
H H17 0.8783 -0.2487 0.8686 0.045 Uiso calc R 1 . .
C C18 0.9840(2) -0.3544(2) 0.7803(2) 0.0414(6) Uani d . 1 . .
H H18 1.0055 -0.4053 0.8307 0.050 Uiso calc R 1 . .
C C19 1.0281(3) -0.3716(2) 0.6829(2) 0.0479(6) Uani d . 1 . .
H H19 1.0814 -0.4334 0.6662 0.058 Uiso calc R 1 . .
C C20 0.9924(2) -0.2958(2) 0.6098(2) 0.0453(6) Uani d . 1 . .
H H20 1.0210 -0.3064 0.5431 0.054 Uiso calc R 1 . .
C C21 0.8573(2) 0.34568(19) 0.86396(16) 0.0279(4) Uani d . 1 . .
C C22 0.77142(19) 0.39712(18) 0.79997(16) 0.0261(4) Uani d . 1 . .
C C23 0.7662(2) 0.3762(2) 0.68705(17) 0.0328(5) Uani d . 1 . .
C C24 0.70328(19) 0.46704(19) 0.62757(16) 0.0275(4) Uani d . 1 . .
C C25 0.7262(2) 0.4667(2) 0.52374(17) 0.0356(5) Uani d . 1 . .
H H25 0.7732 0.4067 0.4923 0.043 Uiso calc R 1 . .
C C26 0.6798(2) 0.5545(2) 0.46681(17) 0.0385(5) Uani d . 1 . .
H H26 0.6954 0.5543 0.3971 0.046 Uiso calc R 1 . .
C C27 0.6094(2) 0.6439(2) 0.51434(17) 0.0344(5) Uani d . 1 . .
H H27 0.5816 0.7057 0.4764 0.041 Uiso calc R 1 . .
C C28 0.58020(19) 0.64261(19) 0.61615(16) 0.0269(4) Uani d . 1 . .
C C29 0.62537(19) 0.55178(19) 0.67490(16) 0.0262(4) Uani d . 1 . .
C C30 0.5920(2) 0.5344(2) 0.78358(17) 0.0308(5) Uani d . 1 . .
C C31 0.6830(2) 0.47193(19) 0.84556(16) 0.0279(4) Uani d . 1 . .
C C32 0.6774(2) 0.4918(2) 0.95107(17) 0.0358(5) Uani d . 1 . .
H H32 0.6160 0.5393 0.9801 0.043 Uiso calc R 1 . .
C C33 0.7620(3) 0.4417(2) 1.01259(18) 0.0436(6) Uani d . 1 . .
H H33 0.7591 0.4558 1.0832 0.052 Uiso calc R 1 . .
C C34 0.8518(2) 0.3697(2) 0.96818(17) 0.0372(5) Uani d . 1 . .
H H34 0.9099 0.3367 1.0099 0.045 Uiso calc R 1 . .
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
N3 Cd1 N1 . . 166.26(6) ?
N3 Cd1 N2 . . 114.20(6) ?
N1 Cd1 N2 . . 71.82(6) ?
N3 Cd1 O4 . 1_545 100.05(6) ?
N1 Cd1 O4 . 1_545 92.77(6) ?
N2 Cd1 O4 . 1_545 84.02(6) ?
N3 Cd1 N4 . . 71.49(6) ?
N1 Cd1 N4 . . 105.00(6) ?
N2 Cd1 N4 . . 168.49(6) ?
O4 Cd1 N4 1_545 . 85.11(6) ?
N3 Cd1 O2 . . 85.54(6) ?
N1 Cd1 O2 . . 81.21(6) ?
N2 Cd1 O2 . . 99.17(6) ?
O4 Cd1 O2 1_545 . 171.85(6) ?
N4 Cd1 O2 . . 91.13(6) ?
O1 S1 O3 . . 113.39(12) ?
O1 S1 O2 . . 113.56(10) ?
O3 S1 O2 . . 111.31(11) ?
O1 S1 C21 . . 106.45(10) ?
O3 S1 C21 . . 103.90(10) ?
O2 S1 C21 . . 107.45(9) ?
O5 S2 O6 . . 113.97(11) ?
O5 S2 O4 . . 113.30(10) ?
O6 S2 O4 . . 111.62(12) ?
O5 S2 C28 . . 108.28(10) ?
O6 S2 C28 . . 104.48(10) ?
O4 S2 C28 . . 104.26(9) ?
S1 O2 Cd1 . . 148.54(9) ?
S2 O4 Cd1 . 1_565 122.01(10) ?
C2 N1 C1 . . 118.40(18) ?
C2 N1 Cd1 . . 123.63(14) ?
C1 N1 Cd1 . . 117.25(13) ?
C6 N2 C7 . . 118.44(18) ?
C6 N2 Cd1 . . 116.16(13) ?
C7 N2 Cd1 . . 125.05(14) ?
C12 N3 C11 . . 118.79(18) ?
C12 N3 Cd1 . . 121.94(14) ?
C11 N3 Cd1 . . 119.26(14) ?
C16 N4 C17 . . 118.06(19) ?
C16 N4 Cd1 . . 115.03(14) ?
C17 N4 Cd1 . . 126.90(15) ?
N1 C1 C5 . . 121.1(2) ?
N1 C1 C6 . . 117.06(18) ?
C5 C1 C6 . . 121.76(19) ?
N1 C2 C3 . . 123.4(2) ?
N1 C2 H2 . . 118.3 ?
C3 C2 H2 . . 118.3 ?
C4 C3 C2 . . 118.3(2) ?
C4 C3 H3 . . 120.9 ?
C2 C3 H3 . . 120.9 ?
C3 C4 C5 . . 119.2(2) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
C4 C5 C1 . . 119.6(2) ?
C4 C5 H5 . . 120.2 ?
C1 C5 H5 . . 120.2 ?
N2 C6 C10 . . 121.4(2) ?
N2 C6 C1 . . 117.14(17) ?
C10 C6 C1 . . 121.50(19) ?
N2 C7 C8 . . 122.9(2) ?
N2 C7 H7 . . 118.6 ?
C8 C7 H7 . . 118.6 ?
C9 C8 C7 . . 118.7(2) ?
C9 C8 H8 . . 120.7 ?
C7 C8 H8 . . 120.7 ?
C8 C9 C10 . . 119.2(2) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
C9 C10 C6 . . 119.4(2) ?
C9 C10 H10 . . 120.3 ?
C6 C10 H10 . . 120.3 ?
N3 C11 C15 . . 121.1(2) ?
N3 C11 C16 . . 116.78(18) ?
C15 C11 C16 . . 122.14(19) ?
N3 C12 C13 . . 123.1(2) ?
N3 C12 H12 . . 118.4 ?
C13 C12 H12 . . 118.4 ?
C12 C13 C14 . . 118.1(2) ?
C12 C13 H13 . . 120.9 ?
C14 C13 H13 . . 120.9 ?
C13 C14 C15 . . 119.7(2) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C14 C15 C11 . . 119.1(2) ?
C14 C15 H15 . . 120.4 ?
C11 C15 H15 . . 120.4 ?
N4 C16 C20 . . 121.5(2) ?
N4 C16 C11 . . 117.42(18) ?
C20 C16 C11 . . 121.1(2) ?
N4 C17 C18 . . 123.2(2) ?
N4 C17 H17 . . 118.4 ?
C18 C17 H17 . . 118.4 ?
C19 C18 C17 . . 118.7(2) ?
C19 C18 H18 . . 120.7 ?
C17 C18 H18 . . 120.7 ?
C18 C19 C20 . . 119.0(2) ?
C18 C19 H19 . . 120.5 ?
C20 C19 H19 . . 120.5 ?
C19 C20 C16 . . 119.6(2) ?
C19 C20 H20 . . 120.2 ?
C16 C20 H20 . . 120.2 ?
C34 C21 C22 . . 119.58(19) ?
C34 C21 S1 . . 114.81(16) ?
C22 C21 S1 . . 125.42(16) ?
C31 C22 C21 . . 118.18(19) ?
C31 C22 C23 . . 117.20(18) ?
C21 C22 C23 . . 124.61(18) ?
O7 C23 C22 . . 122.5(2) ?
O7 C23 C24 . . 119.4(2) ?
C22 C23 C24 . . 118.09(17) ?
C25 C24 C29 . . 120.49(19) ?
C25 C24 C23 . . 117.80(18) ?
C29 C24 C23 . . 121.70(19) ?
C26 C25 C24 . . 120.4(2) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C25 C26 C27 . . 119.4(2) ?
C25 C26 H26 . . 120.3 ?
C27 C26 H26 . . 120.3 ?
C28 C27 C26 . . 121.3(2) ?
C28 C27 H27 . . 119.4 ?
C26 C27 H27 . . 119.4 ?
C27 C28 C29 . . 119.72(19) ?
C27 C28 S2 . . 116.19(16) ?
C29 C28 S2 . . 123.97(16) ?
C24 C29 C28 . . 118.45(19) ?
C24 C29 C30 . . 116.71(18) ?
C28 C29 C30 . . 124.78(18) ?
O8 C30 C29 . . 122.7(2) ?
O8 C30 C31 . . 119.8(2) ?
C29 C30 C31 . . 117.46(17) ?
C32 C31 C22 . . 121.0(2) ?
C32 C31 C30 . . 117.17(18) ?
C22 C31 C30 . . 121.86(19) ?
C33 C32 C31 . . 120.3(2) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
C32 C33 C34 . . 119.2(2) ?
C32 C33 H33 . . 120.4 ?
C34 C33 H33 . . 120.4 ?
C21 C34 C33 . . 121.7(2) ?
C21 C34 H34 . . 119.1 ?
C33 C34 H34 . . 119.1 ?
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 N3 . 2.2645(17) y
Cd1 N1 . 2.3050(17) y
Cd1 N2 . 2.3356(17) y
Cd1 O4 1_545 2.3527(16) y
Cd1 N4 . 2.3882(17) y
Cd1 O2 . 2.4109(16) y
S1 O1 . 1.4387(18) ?
S1 O3 . 1.4465(18) ?
S1 O2 . 1.4564(16) ?
S1 C21 . 1.813(2) ?
S2 O5 . 1.4353(17) ?
S2 O6 . 1.4481(19) ?
S2 O4 . 1.4719(18) ?
S2 C28 . 1.806(2) ?
O4 Cd1 1_565 2.3527(16) ?
O7 C23 . 1.215(3) ?
O8 C30 . 1.211(3) ?
N1 C2 . 1.340(3) ?
N1 C1 . 1.343(3) ?
N2 C6 . 1.342(3) ?
N2 C7 . 1.343(3) ?
N3 C12 . 1.334(3) ?
N3 C11 . 1.348(3) ?
N4 C16 . 1.338(3) ?
N4 C17 . 1.344(3) ?
C1 C5 . 1.383(3) ?
C1 C6 . 1.492(3) ?
C2 C3 . 1.372(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.371(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.381(3) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C10 . 1.387(3) ?
C7 C8 . 1.376(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.371(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.378(3) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C15 . 1.383(3) ?
C11 C16 . 1.496(3) ?
C12 C13 . 1.373(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.373(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.380(3) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C20 . 1.389(3) ?
C17 C18 . 1.374(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.368(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.379(4) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C34 . 1.377(3) ?
C21 C22 . 1.409(3) ?
C22 C31 . 1.402(3) ?
C22 C23 . 1.483(3) ?
C23 C24 . 1.499(3) ?
C24 C25 . 1.385(3) ?
C24 C29 . 1.405(3) ?
C25 C26 . 1.374(3) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.391(3) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.373(3) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.408(3) ?
C29 C30 . 1.489(3) ?
C30 C31 . 1.494(3) ?
C31 C32 . 1.389(3) ?
C32 C33 . 1.373(3) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.388(3) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C4 H4 O5 2_667 0.93 2.48 3.200(3) 134.9
C5 H5 O4 2_667 0.93 2.53 3.239(3) 133.2
C14 H14 O2 2_756 0.93 2.54 3.267(3) 135.6
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 S1 O2 Cd1 . . . . -133.06(19) ?
O3 S1 O2 Cd1 . . . . 97.5(2) ?
C21 S1 O2 Cd1 . . . . -15.6(2) ?
N3 Cd1 O2 S1 . . . . 135.7(2) ?
N1 Cd1 O2 S1 . . . . -47.93(19) ?
N2 Cd1 O2 S1 . . . . 21.9(2) ?
O4 Cd1 O2 S1 1_545 . . . -90.6(4) ?
N4 Cd1 O2 S1 . . . . -152.9(2) ?
O5 S2 O4 Cd1 . . . 1_565 -153.24(9) ?
O6 S2 O4 Cd1 . . . 1_565 -22.97(14) ?
C28 S2 O4 Cd1 . . . 1_565 89.25(12) ?
N3 Cd1 N1 C2 . . . . -54.1(3) ?
N2 Cd1 N1 C2 . . . . -172.37(19) ?
O4 Cd1 N1 C2 1_545 . . . 104.84(18) ?
N4 Cd1 N1 C2 . . . . 19.17(19) ?
O2 Cd1 N1 C2 . . . . -69.64(17) ?
N3 Cd1 N1 C1 . . . . 116.1(3) ?
N2 Cd1 N1 C1 . . . . -2.19(14) ?
O4 Cd1 N1 C1 1_545 . . . -84.98(15) ?
N4 Cd1 N1 C1 . . . . -170.65(14) ?
O2 Cd1 N1 C1 . . . . 100.54(15) ?
N3 Cd1 N2 C6 . . . . -169.45(14) ?
N1 Cd1 N2 C6 . . . . -2.71(14) ?
O4 Cd1 N2 C6 1_545 . . . 92.20(15) ?
N4 Cd1 N2 C6 . . . . 73.0(3) ?
O2 Cd1 N2 C6 . . . . -80.24(15) ?
N3 Cd1 N2 C7 . . . . 17.4(2) ?
N1 Cd1 N2 C7 . . . . -175.85(19) ?
O4 Cd1 N2 C7 1_545 . . . -80.94(18) ?
N4 Cd1 N2 C7 . . . . -100.1(3) ?
O2 Cd1 N2 C7 . . . . 106.62(18) ?
N1 Cd1 N3 C12 . . . . -105.1(3) ?
N2 Cd1 N3 C12 . . . . 8.35(19) ?
O4 Cd1 N3 C12 1_545 . . . 96.27(17) ?
N4 Cd1 N3 C12 . . . . 177.60(19) ?
O2 Cd1 N3 C12 . . . . -89.71(17) ?
N1 Cd1 N3 C11 . . . . 76.2(3) ?
N2 Cd1 N3 C11 . . . . -170.32(15) ?
O4 Cd1 N3 C11 1_545 . . . -82.40(16) ?
N4 Cd1 N3 C11 . . . . -1.07(15) ?
O2 Cd1 N3 C11 . . . . 91.62(16) ?
N3 Cd1 N4 C16 . . . . 1.55(14) ?
N1 Cd1 N4 C16 . . . . -164.57(14) ?
N2 Cd1 N4 C16 . . . . 123.0(3) ?
O4 Cd1 N4 C16 1_545 . . . 103.87(15) ?
O2 Cd1 N4 C16 . . . . -83.37(15) ?
N3 Cd1 N4 C17 . . . . -177.3(2) ?
N1 Cd1 N4 C17 . . . . 16.59(19) ?
N2 Cd1 N4 C17 . . . . -55.8(4) ?
O4 Cd1 N4 C17 1_545 . . . -74.98(19) ?
O2 Cd1 N4 C17 . . . . 97.79(19) ?
C2 N1 C1 C5 . . . . -0.3(3) ?
Cd1 N1 C1 C5 . . . . -171.01(16) ?
C2 N1 C1 C6 . . . . 177.15(19) ?
Cd1 N1 C1 C6 . . . . 6.4(2) ?
C1 N1 C2 C3 . . . . -0.1(3) ?
Cd1 N1 C2 C3 . . . . 169.98(18) ?
N1 C2 C3 C4 . . . . 0.2(4) ?
C2 C3 C4 C5 . . . . 0.1(4) ?
C3 C4 C5 C1 . . . . -0.5(4) ?
N1 C1 C5 C4 . . . . 0.6(3) ?
C6 C1 C5 C4 . . . . -176.8(2) ?
C7 N2 C6 C10 . . . . 0.2(3) ?
Cd1 N2 C6 C10 . . . . -173.46(16) ?
C7 N2 C6 C1 . . . . -179.50(19) ?
Cd1 N2 C6 C1 . . . . 6.9(2) ?
N1 C1 C6 N2 . . . . -9.0(3) ?
C5 C1 C6 N2 . . . . 168.4(2) ?
N1 C1 C6 C10 . . . . 171.4(2) ?
C5 C1 C6 C10 . . . . -11.2(3) ?
C6 N2 C7 C8 . . . . 1.2(3) ?
Cd1 N2 C7 C8 . . . . 174.19(18) ?
N2 C7 C8 C9 . . . . -1.9(4) ?
C7 C8 C9 C10 . . . . 1.2(4) ?
C8 C9 C10 C6 . . . . 0.1(4) ?
N2 C6 C10 C9 . . . . -0.8(3) ?
C1 C6 C10 C9 . . . . 178.8(2) ?
C12 N3 C11 C15 . . . . 0.9(3) ?
Cd1 N3 C11 C15 . . . . 179.65(16) ?
C12 N3 C11 C16 . . . . -178.19(19) ?
Cd1 N3 C11 C16 . . . . 0.5(2) ?
C11 N3 C12 C13 . . . . -1.3(3) ?
Cd1 N3 C12 C13 . . . . -179.92(18) ?
N3 C12 C13 C14 . . . . 0.3(4) ?
C12 C13 C14 C15 . . . . 1.0(4) ?
C13 C14 C15 C11 . . . . -1.3(4) ?
N3 C11 C15 C14 . . . . 0.3(3) ?
C16 C11 C15 C14 . . . . 179.4(2) ?
C17 N4 C16 C20 . . . . -1.6(3) ?
Cd1 N4 C16 C20 . . . . 179.43(18) ?
C17 N4 C16 C11 . . . . 177.09(19) ?
Cd1 N4 C16 C11 . . . . -1.9(2) ?
N3 C11 C16 N4 . . . . 1.0(3) ?
C15 C11 C16 N4 . . . . -178.1(2) ?
N3 C11 C16 C20 . . . . 179.7(2) ?
C15 C11 C16 C20 . . . . 0.6(3) ?
C16 N4 C17 C18 . . . . 0.8(3) ?
Cd1 N4 C17 C18 . . . . 179.62(17) ?
N4 C17 C18 C19 . . . . 0.6(4) ?
C17 C18 C19 C20 . . . . -1.2(4) ?
C18 C19 C20 C16 . . . . 0.4(4) ?
N4 C16 C20 C19 . . . . 1.1(4) ?
C11 C16 C20 C19 . . . . -177.6(2) ?
O1 S1 C21 C34 . . . . -125.08(19) ?
O3 S1 C21 C34 . . . . -5.1(2) ?
O2 S1 C21 C34 . . . . 112.94(18) ?
O1 S1 C21 C22 . . . . 49.9(2) ?
O3 S1 C21 C22 . . . . 169.90(19) ?
O2 S1 C21 C22 . . . . -72.0(2) ?
C34 C21 C22 C31 . . . . 0.2(3) ?
S1 C21 C22 C31 . . . . -174.63(16) ?
C34 C21 C22 C23 . . . . -178.8(2) ?
S1 C21 C22 C23 . . . . 6.4(3) ?
C31 C22 C23 O7 . . . . -160.9(2) ?
C21 C22 C23 O7 . . . . 18.1(4) ?
C31 C22 C23 C24 . . . . 20.5(3) ?
C21 C22 C23 C24 . . . . -160.5(2) ?
O7 C23 C24 C25 . . . . -14.3(3) ?
C22 C23 C24 C25 . . . . 164.3(2) ?
O7 C23 C24 C29 . . . . 166.8(2) ?
C22 C23 C24 C29 . . . . -14.5(3) ?
C29 C24 C25 C26 . . . . 4.1(3) ?
C23 C24 C25 C26 . . . . -174.7(2) ?
C24 C25 C26 C27 . . . . -0.1(4) ?
C25 C26 C27 C28 . . . . -3.0(4) ?
C26 C27 C28 C29 . . . . 2.0(3) ?
C26 C27 C28 S2 . . . . 178.08(18) ?
O5 S2 C28 C27 . . . . 108.37(18) ?
O6 S2 C28 C27 . . . . -13.4(2) ?
O4 S2 C28 C27 . . . . -130.72(17) ?
O5 S2 C28 C29 . . . . -75.71(19) ?
O6 S2 C28 C29 . . . . 162.48(18) ?
O4 S2 C28 C29 . . . . 45.2(2) ?
C25 C24 C29 C28 . . . . -5.1(3) ?
C23 C24 C29 C28 . . . . 173.74(19) ?
C25 C24 C29 C30 . . . . 172.3(2) ?
C23 C24 C29 C30 . . . . -8.9(3) ?
C27 C28 C29 C24 . . . . 2.0(3) ?
S2 C28 C29 C24 . . . . -173.74(15) ?
C27 C28 C29 C30 . . . . -175.1(2) ?
S2 C28 C29 C30 . . . . 9.1(3) ?
C24 C29 C30 O8 . . . . -153.2(2) ?
C28 C29 C30 O8 . . . . 24.0(3) ?
C24 C29 C30 C31 . . . . 25.7(3) ?
C28 C29 C30 C31 . . . . -157.10(19) ?
C21 C22 C31 C32 . . . . -1.9(3) ?
C23 C22 C31 C32 . . . . 177.2(2) ?
C21 C22 C31 C30 . . . . 177.53(19) ?
C23 C22 C31 C30 . . . . -3.4(3) ?
O8 C30 C31 C32 . . . . -21.7(3) ?
C29 C30 C31 C32 . . . . 159.4(2) ?
O8 C30 C31 C22 . . . . 158.9(2) ?
C29 C30 C31 C22 . . . . -20.1(3) ?
C22 C31 C32 C33 . . . . 2.2(4) ?
C30 C31 C32 C33 . . . . -177.2(2) ?
C31 C32 C33 C34 . . . . -0.8(4) ?
C22 C21 C34 C33 . . . . 1.2(4) ?
S1 C21 C34 C33 . . . . 176.5(2) ?
C32 C33 C34 C21 . . . . -0.9(4) ?
