#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:14:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179915 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/10/7021077.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_7021077
loop_
_publ_author_name
'Chen, Hong-Xia'
'Zhou, Feng'
'Ma, Yong'
'Xu, Xiao-Ping'
'Ge, Jian-Feng'
'Zhang, Yong'
'Xu, Qing-Feng'
'Lu, Jian-Mei'
_publ_section_title
;
 Preparation of coordination polymers with 8-hydroxyquinoline azo
 benzensulfonic acid as a planar multidentate ligand and the study of
 their photochemical and photo-stability properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4831
_journal_page_last               4839
_journal_paper_doi               10.1039/c2dt32381h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C34 H38 Cd2 N6 O14 S4'
_chemical_formula_sum            'C34 H38 Cd2 N6 O14 S4'
_chemical_formula_weight         1107.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                99.783(6)
_cell_angle_beta                 96.824(6)
_cell_angle_gamma                105.468(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5738(5)
_cell_length_b                   13.7497(7)
_cell_length_c                   20.2518(17)
_cell_measurement_reflns_used    4687
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.5506
_cell_measurement_theta_min      3.0885
_cell_volume                     1972.9(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_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      173(2)
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10942
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         10942
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0425
_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)+(0.0621P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                9154
_reflns_number_total             10942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32381h.txt
_cod_data_source_block           g120702c
_cod_database_code               7021077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.70257(5) 0.45608(3) -0.32749(2) 0.01805(11) Uani 1 1 d . A .
Cd2 Cd 0.83022(6) 0.15819(3) 0.32193(3) 0.02316(13) Uani 1 1 d . . .
S1 S 1.36389(18) 1.00015(11) 0.30789(8) 0.0177(3) Uani 1 1 d . . .
S2 S 0.27930(18) 0.30542(11) -0.29923(8) 0.0170(3) Uani 1 1 d . . .
S3A S 0.6738(4) 0.3434(3) -0.48725(17) 0.0270(5) Uani 0.50 1 d PD A 1
S3B S 0.7289(4) 0.4373(3) -0.49027(17) 0.0270(5) Uani 0.50 1 d PD A 2
S4A S 1.0193(4) 0.1763(3) 0.47377(17) 0.0312(8) Uani 0.50 1 d PD B 1
S4B S 0.7440(8) 0.1008(4) 0.4704(3) 0.0374(13) Uani 0.32 1 d PD B 2
S4C S 0.8083(15) 0.1873(8) 0.5065(5) 0.044(3) Uani 0.18 1 d PD B 3
O1 O 0.7279(5) 0.6228(3) -0.2867(2) 0.0199(9) Uani 1 1 d . A .
O2 O 1.4517(5) 0.9248(3) 0.3272(2) 0.0279(10) Uani 1 1 d . . .
O3 O 1.2199(5) 1.0141(4) 0.3466(2) 0.0446(14) Uani 1 1 d . . .
O4 O 1.4992(6) 1.0993(3) 0.3103(2) 0.0310(11) Uani 1 1 d . . .
O5 O 0.8001(5) 0.3033(3) 0.2922(2) 0.0210(10) Uani 1 1 d . . .
O6 O 0.3942(5) 0.4012(3) -0.3129(2) 0.0202(9) Uani 1 1 d . . .
O7 O 0.0865(5) 0.3078(3) -0.3044(2) 0.0287(11) Uani 1 1 d . . .
O8 O 0.3057(5) 0.2143(3) -0.3391(2) 0.0259(10) Uani 1 1 d . . .
O9 O 0.6073(5) 0.4331(4) -0.4385(2) 0.0369(12) Uani 1 1 d D . .
O10 O 1.0140(5) 0.4968(3) -0.3483(2) 0.0193(10) Uani 1 1 d D . .
H10A H 1.052(7) 0.5600(10) -0.335(3) 0.029 Uiso 1 1 d D . .
H10B H 1.035(8) 0.444(3) -0.342(3) 0.029 Uiso 1 1 d D . .
O11 O 0.7176(6) 0.2852(3) -0.3426(3) 0.0295(11) Uani 1 1 d D . .
H11A H 0.761(9) 0.333(4) -0.310(2) 0.044 Uiso 1 1 d D . .
H11B H 0.658(7) 0.229(3) -0.337(4) 0.044 Uiso 1 1 d D . .
O12 O 0.8310(7) 0.1935(4) 0.4331(2) 0.0526(14) Uani 1 1 d D . .
O13 O 1.1520(6) 0.2205(3) 0.3486(3) 0.0282(11) Uani 1 1 d D . .
H13A H 1.244(5) 0.200(5) 0.354(4) 0.042 Uiso 1 1 d D . .
H13B H 1.207(8) 0.271(3) 0.335(4) 0.042 Uiso 1 1 d D . .
O14 O 0.8550(5) -0.0036(3) 0.3244(3) 0.0401(13) Uani 1 1 d D . .
H14A H 0.964(4) -0.001(5) 0.323(5) 0.060 Uiso 1 1 d D . .
H14B H 0.785(8) -0.042(5) 0.343(4) 0.060 Uiso 1 1 d D . .
N1 N 0.8056(6) 0.4848(4) -0.2132(2) 0.0183(11) Uani 1 1 d . . .
N2 N 0.9616(6) 0.7472(4) -0.0062(2) 0.0217(11) Uani 1 1 d . . .
N3 N 1.0068(6) 0.8442(3) 0.0165(2) 0.0199(11) Uani 1 1 d . . .
N4 N 0.7880(6) 0.1241(3) 0.2060(3) 0.0179(11) Uani 1 1 d . . .
N5 N 0.5633(6) 0.2524(3) 0.0142(2) 0.0176(11) Uani 1 1 d . . .
N6 N 0.5259(6) 0.3295(3) -0.0049(3) 0.0228(12) Uani 1 1 d . . .
C1 C 0.8175(7) 0.5815(4) -0.1799(3) 0.0164(13) Uani 1 1 d . A .
C2 C 0.7753(7) 0.6515(4) -0.2210(3) 0.0170(13) Uani 1 1 d . . .
C3 C 0.7899(7) 0.7514(4) -0.1860(3) 0.0201(14) Uani 1 1 d . A .
H3 H 0.7588 0.7987 -0.2111 0.024 Uiso 1 1 calc R . .
C4 C 0.8476(7) 0.7833(4) -0.1167(3) 0.0198(13) Uani 1 1 d . . .
H4 H 0.8579 0.8523 -0.0956 0.024 Uiso 1 1 calc R A .
C5 C 0.8915(7) 0.7171(4) -0.0766(3) 0.0200(13) Uani 1 1 d . A .
C6 C 0.8735(7) 0.6140(4) -0.1082(3) 0.0180(13) Uani 1 1 d . . .
C7 C 0.9118(8) 0.5401(4) -0.0732(3) 0.0261(15) Uani 1 1 d . A .
H7 H 0.9480 0.5581 -0.0251 0.031 Uiso 1 1 calc R . .
C8 C 0.8979(9) 0.4430(5) -0.1069(3) 0.0296(16) Uani 1 1 d . . .
H8 H 0.9238 0.3933 -0.0830 0.036 Uiso 1 1 calc R A .
C9 C 0.8443(8) 0.4185(5) -0.1778(3) 0.0215(14) Uani 1 1 d . A .
H9 H 0.8355 0.3511 -0.2015 0.026 Uiso 1 1 calc R . .
C10 C 1.0857(7) 0.8761(4) 0.0863(3) 0.0180(13) Uani 1 1 d . . .
C11 C 1.2197(7) 0.9710(4) 0.1060(3) 0.0172(13) Uani 1 1 d . . .
H11 H 1.2531 1.0110 0.0730 0.021 Uiso 1 1 calc R . .
C12 C 1.3047(8) 1.0078(4) 0.1724(3) 0.0173(13) Uani 1 1 d . . .
H12 H 1.3986 1.0725 0.1849 0.021 Uiso 1 1 calc R . .
C13 C 1.2557(7) 0.9522(4) 0.2216(3) 0.0188(13) Uani 1 1 d . . .
C14 C 1.1161(7) 0.8579(4) 0.2029(3) 0.0205(13) Uani 1 1 d . . .
H14 H 1.0787 0.8203 0.2367 0.025 Uiso 1 1 calc R . .
C15 C 1.0326(7) 0.8191(4) 0.1362(3) 0.0175(13) Uani 1 1 d . . .
H15 H 0.9394 0.7543 0.1236 0.021 Uiso 1 1 calc R . .
C16 C 0.7371(7) 0.1996(4) 0.1799(3) 0.0194(14) Uani 1 1 d . B .
C17 C 0.7392(7) 0.2908(4) 0.2272(3) 0.0146(13) Uani 1 1 d . . .
C18 C 0.6758(7) 0.3647(4) 0.1998(3) 0.0183(13) Uani 1 1 d . B .
H18 H 0.6738 0.4255 0.2297 0.022 Uiso 1 1 calc R . .
C19 C 0.6163(7) 0.3528(4) 0.1313(3) 0.0182(13) Uani 1 1 d . . .
H19 H 0.5728 0.4050 0.1156 0.022 Uiso 1 1 calc R B .
C20 C 0.6178(7) 0.2675(4) 0.0844(3) 0.0168(12) Uani 1 1 d . B .
C21 C 0.6769(7) 0.1873(4) 0.1085(3) 0.0154(12) Uani 1 1 d . . .
C22 C 0.6748(7) 0.0953(4) 0.0663(3) 0.0186(13) Uani 1 1 d . B .
H22 H 0.6340 0.0838 0.0186 0.022 Uiso 1 1 calc R . .
C23 C 0.7322(7) 0.0211(4) 0.0938(3) 0.0197(14) Uani 1 1 d . . .
H23 H 0.7344 -0.0408 0.0652 0.024 Uiso 1 1 calc R B .
C24 C 0.7864(8) 0.0384(4) 0.1637(3) 0.0233(15) Uani 1 1 d . B .
H24 H 0.8242 -0.0134 0.1822 0.028 Uiso 1 1 calc R . .
C25 C 0.4699(7) 0.3146(4) -0.0758(3) 0.0168(12) Uani 1 1 d . . .
C26 C 0.3941(7) 0.3899(4) -0.0961(3) 0.0200(14) Uani 1 1 d . . .
H26 H 0.3841 0.4450 -0.0628 0.024 Uiso 1 1 calc R . .
C27 C 0.3347(7) 0.3840(4) -0.1635(3) 0.0159(13) Uani 1 1 d . . .
H27 H 0.2794 0.4338 -0.1766 0.019 Uiso 1 1 calc R . .
C28 C 0.3541(7) 0.3064(4) -0.2131(3) 0.0158(13) Uani 1 1 d . . .
C29 C 0.4303(7) 0.2321(4) -0.1932(3) 0.0188(13) Uani 1 1 d . . .
H29 H 0.4424 0.1779 -0.2266 0.023 Uiso 1 1 calc R . .
C30 C 0.4879(7) 0.2366(4) -0.1259(3) 0.0213(14) Uani 1 1 d . . .
H30 H 0.5409 0.1858 -0.1131 0.026 Uiso 1 1 calc R . .
C31A C 0.648(2) 0.3761(13) -0.5678(7) 0.047(5) Uiso 0.50 1 d PD A 1
H31A H 0.7439 0.4402 -0.5672 0.071 Uiso 0.50 1 calc PR A 1
H31B H 0.5246 0.3858 -0.5783 0.071 Uiso 0.50 1 calc PR A 1
H31C H 0.6601 0.3205 -0.6026 0.071 Uiso 0.50 1 calc PR A 1
C31B C 0.5754(18) 0.3801(11) -0.5690(7) 0.029(3) Uiso 0.50 1 d PD A 2
H31D H 0.5183 0.3067 -0.5706 0.043 Uiso 0.50 1 calc PR A 2
H31E H 0.6452 0.3875 -0.6065 0.043 Uiso 0.50 1 calc PR A 2
H31F H 0.4781 0.4146 -0.5733 0.043 Uiso 0.50 1 calc PR A 2
C32A C 0.4812(15) 0.2301(9) -0.5069(7) 0.036(2) Uiso 0.50 1 d PD A 1
H32A H 0.4715 0.1988 -0.4669 0.054 Uiso 0.50 1 calc PR A 1
H32B H 0.4989 0.1809 -0.5448 0.054 Uiso 0.50 1 calc PR A 1
H32C H 0.3669 0.2480 -0.5198 0.054 Uiso 0.50 1 calc PR A 1
C32B C 0.8036(17) 0.5652(8) -0.5043(7) 0.036(2) Uiso 0.50 1 d PD A 2
H32D H 0.8932 0.6097 -0.4648 0.054 Uiso 0.50 1 calc PR A 2
H32E H 0.6961 0.5915 -0.5111 0.054 Uiso 0.50 1 calc PR A 2
H32F H 0.8627 0.5647 -0.5449 0.054 Uiso 0.50 1 calc PR A 2
C33A C 0.921(2) 0.1235(18) 0.5407(9) 0.033(5) Uiso 0.50 1 d PD B 1
H33A H 0.8455 0.0517 0.5227 0.050 Uiso 0.50 1 calc PR B 1
H33B H 0.8416 0.1639 0.5589 0.050 Uiso 0.50 1 calc PR B 1
H33C H 1.0205 0.1261 0.5770 0.050 Uiso 0.50 1 calc PR B 1
C33B C 0.913(4) 0.149(2) 0.5462(12) 0.046(11) Uiso 0.32 1 d PD B 2
H33D H 1.0328 0.1409 0.5366 0.070 Uiso 0.32 1 calc PR B 2
H33E H 0.8730 0.1104 0.5809 0.070 Uiso 0.32 1 calc PR B 2
H33F H 0.9265 0.2223 0.5628 0.070 Uiso 0.32 1 calc PR B 2
C33C C 0.933(7) 0.096(3) 0.517(3) 0.070(19) Uiso 0.18 1 d PD B 3
H33G H 1.0666 0.1299 0.5217 0.105 Uiso 0.18 1 calc PR B 3
H33H H 0.8938 0.0392 0.4766 0.105 Uiso 0.18 1 calc PR B 3
H33I H 0.9069 0.0688 0.5573 0.105 Uiso 0.18 1 calc PR B 3
C34A C 1.1471(17) 0.3032(9) 0.5184(7) 0.040(4) Uiso 0.50 1 d PD B 1
H34A H 1.2092 0.3418 0.4870 0.059 Uiso 0.50 1 calc PR B 1
H34B H 1.2406 0.2996 0.5551 0.059 Uiso 0.50 1 calc PR B 1
H34C H 1.0622 0.3382 0.5378 0.059 Uiso 0.50 1 calc PR B 1
C34B C 0.547(3) 0.1239(18) 0.5053(13) 0.041(6) Uiso 0.32 1 d PD B 2
H34D H 0.4382 0.1033 0.4690 0.062 Uiso 0.32 1 calc PR B 2
H34E H 0.5751 0.1975 0.5254 0.062 Uiso 0.32 1 calc PR B 2
H34F H 0.5208 0.0836 0.5403 0.062 Uiso 0.32 1 calc PR B 2
C34C C 0.595(4) 0.090(3) 0.500(3) 0.056(13) Uiso 0.18 1 d PD B 3
H34G H 0.4908 0.1170 0.4885 0.084 Uiso 0.18 1 calc PR B 3
H34H H 0.5881 0.0691 0.5441 0.084 Uiso 0.18 1 calc PR B 3
H34I H 0.5884 0.0301 0.4651 0.084 Uiso 0.18 1 calc PR B 3
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_3
O9 Cd1 O1 104.16(16) .
O9 Cd1 N1 178.24(17) .
O1 Cd1 N1 74.37(15) .
O9 Cd1 O6 89.49(15) .
O1 Cd1 O6 92.79(13) .
N1 Cd1 O6 91.53(16) .
O9 Cd1 O11 90.05(17) .
O1 Cd1 O11 165.47(16) .
N1 Cd1 O11 91.38(17) .
O6 Cd1 O11 90.35(14) .
O9 Cd1 O10 88.27(14) .
O1 Cd1 O10 92.35(13) .
N1 Cd1 O10 90.83(16) .
O6 Cd1 O10 174.77(14) .
O11 Cd1 O10 84.92(14) .
O9 Cd1 H11A 108.3(10) .
O1 Cd1 H11A 146.6(8) .
N1 Cd1 H11A 73.1(9) .
O6 Cd1 H11A 95(2) .
O11 Cd1 H11A 18.8(8) .
O10 Cd1 H11A 81(2) .
O12 Cd2 O5 101.76(17) .
O12 Cd2 N4 171.91(17) .
O5 Cd2 N4 74.61(15) .
O12 Cd2 O14 92.1(2) .
O5 Cd2 O14 166.1(2) .
N4 Cd2 O14 91.45(19) .
O12 Cd2 O13 86.63(18) .
O5 Cd2 O13 93.56(14) .
N4 Cd2 O13 100.72(17) .
O14 Cd2 O13 88.35(14) .
O12 Cd2 O4 85.78(17) 1_445
O5 Cd2 O4 87.92(13) 1_445
N4 Cd2 O4 86.85(16) 1_445
O14 Cd2 O4 92.00(14) 1_445
O13 Cd2 O4 172.41(17) 1_445
O3 S1 O2 113.4(3) .
O3 S1 O4 110.6(3) .
O2 S1 O4 112.3(2) .
O3 S1 C13 107.2(3) .
O2 S1 C13 106.8(3) .
O4 S1 C13 106.1(3) .
O8 S2 O7 115.0(3) .
O8 S2 O6 112.8(2) .
O7 S2 O6 109.3(2) .
O8 S2 C28 106.8(2) .
O7 S2 C28 106.0(2) .
O6 S2 C28 106.3(3) .
O9 S3A C31A 102.5(6) .
O9 S3A C32A 106.0(5) .
C31A S3A C32A 96.7(7) .
O9 S3B C31B 104.9(5) .
O9 S3B C32B 110.0(5) .
C31B S3B C32B 97.5(7) .
O12 S4A C34A 102.9(5) .
O12 S4A C33A 98.7(6) .
C34A S4A C33A 100.8(9) .
O12 S4B C33B 95.5(11) .
O12 S4B C34B 109.2(8) .
C33B S4B C34B 98.2(13) .
O12 S4C C34C 105.5(18) .
O12 S4C C33C 98(2) .
C34C S4C C33C 90(2) .
C2 O1 Cd1 114.1(3) .
S1 O4 Cd2 134.5(2) 1_665
C17 O5 Cd2 113.2(3) .
S2 O6 Cd1 133.1(2) .
S3B O9 S3A 46.8(2) .
S3B O9 Cd1 125.2(3) .
S3A O9 Cd1 115.2(2) .
Cd1 O10 H10A 103(4) .
Cd1 O10 H10B 98(4) .
H10A O10 H10B 142(6) .
Cd1 O11 H11A 50(5) .
Cd1 O11 H11B 139(5) .
H11A O11 H11B 120(7) .
S4C O12 S4B 45.6(5) .
S4C O12 S4A 70.2(5) .
S4B O12 S4A 77.7(3) .
S4C O12 Cd2 165.0(5) .
S4B O12 Cd2 119.4(3) .
S4A O12 Cd2 109.1(3) .
Cd2 O13 H13A 141(5) .
Cd2 O13 H13B 120(5) .
H13A O13 H13B 94(6) .
Cd2 O14 H14A 107(5) .
Cd2 O14 H14B 120(5) .
H14A O14 H14B 126(7) .
C9 N1 C1 119.1(5) .
C9 N1 Cd1 127.8(4) .
C1 N1 Cd1 113.0(4) .
N3 N2 C5 113.6(5) .
N2 N3 C10 114.3(4) .
C24 N4 C16 118.9(5) .
C24 N4 Cd2 128.6(4) .
C16 N4 Cd2 112.0(4) .
N6 N5 C20 114.0(5) .
N5 N6 C25 114.3(5) .
N1 C1 C6 121.9(5) .
N1 C1 C2 117.0(5) .
C6 C1 C2 121.0(5) .
O1 C2 C3 122.3(5) .
O1 C2 C1 121.3(5) .
C3 C2 C1 116.4(5) .
C4 C3 C2 122.4(5) .
C4 C3 H3 118.8 .
C2 C3 H3 118.8 .
C3 C4 C5 121.8(5) .
C3 C4 H4 119.1 .
C5 C4 H4 119.1 .
C4 C5 N2 124.2(5) .
C4 C5 C6 118.9(5) .
N2 C5 C6 116.9(5) .
C7 C6 C5 124.1(6) .
C7 C6 C1 116.5(5) .
C5 C6 C1 119.4(5) .
C8 C7 C6 121.2(6) .
C8 C7 H7 119.4 .
C6 C7 H7 119.4 .
C7 C8 C9 118.2(5) .
C7 C8 H8 120.9 .
C9 C8 H8 120.9 .
N1 C9 C8 123.1(6) .
N1 C9 H9 118.5 .
C8 C9 H9 118.5 .
C11 C10 C15 119.1(5) .
C11 C10 N3 116.5(5) .
C15 C10 N3 124.4(5) .
C12 C11 C10 120.6(5) .
C12 C11 H11 119.7 .
C10 C11 H11 119.7 .
C11 C12 C13 120.8(5) .
C11 C12 H12 119.6 .
C13 C12 H12 119.6 .
C12 C13 C14 119.3(6) .
C12 C13 S1 120.9(5) .
C14 C13 S1 119.7(5) .
C15 C14 C13 120.4(5) .
C15 C14 H14 119.8 .
C13 C14 H14 119.8 .
C14 C15 C10 119.7(5) .
C14 C15 H15 120.2 .
C10 C15 H15 120.2 .
N4 C16 C21 121.5(5) .
N4 C16 C17 117.4(5) .
C21 C16 C17 121.0(5) .
O5 C17 C18 122.7(5) .
O5 C17 C16 120.8(5) .
C18 C17 C16 116.5(5) .
C19 C18 C17 122.6(5) .
C19 C18 H18 118.7 .
C17 C18 H18 118.7 .
C18 C19 C20 122.1(5) .
C18 C19 H19 118.9 .
C20 C19 H19 118.9 .
C19 C20 N5 124.6(5) .
C19 C20 C21 118.6(5) .
N5 C20 C21 116.7(5) .
C22 C21 C16 117.4(5) .
C22 C21 C20 123.6(5) .
C16 C21 C20 119.0(5) .
C23 C22 C21 120.0(6) .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
C22 C23 C24 119.0(5) .
C22 C23 H23 120.5 .
C24 C23 H23 120.5 .
N4 C24 C23 123.1(5) .
N4 C24 H24 118.5 .
C23 C24 H24 118.5 .
C30 C25 C26 118.5(5) .
C30 C25 N6 126.9(5) .
C26 C25 N6 114.6(5) .
C27 C26 C25 120.2(5) .
C27 C26 H26 119.9 .
C25 C26 H26 119.9 .
C26 C27 C28 120.9(5) .
C26 C27 H27 119.5 .
C28 C27 H27 119.5 .
C27 C28 C29 118.9(5) .
C27 C28 S2 118.5(4) .
C29 C28 S2 122.6(4) .
C30 C29 C28 120.5(5) .
C30 C29 H29 119.7 .
C28 C29 H29 119.7 .
C29 C30 C25 120.9(5) .
C29 C30 H30 119.6 .
C25 C30 H30 119.6 .
S3A C31A H31A 109.5 .
S3A C31A H31B 109.5 .
H31A C31A H31B 109.5 .
S3A C31A H31C 109.5 .
H31A C31A H31C 109.5 .
H31B C31A H31C 109.5 .
S3B C31B H31D 109.5 .
S3B C31B H31E 109.5 .
H31D C31B H31E 109.5 .
S3B C31B H31F 109.5 .
H31D C31B H31F 109.5 .
H31E C31B H31F 109.5 .
S3A C32A H32A 109.5 .
S3A C32A H32B 109.5 .
H32A C32A H32B 109.5 .
S3A C32A H32C 109.5 .
H32A C32A H32C 109.5 .
H32B C32A H32C 109.5 .
S3B C32B H32D 109.5 .
S3B C32B H32E 109.5 .
H32D C32B H32E 109.5 .
S3B C32B H32F 109.5 .
H32D C32B H32F 109.5 .
H32E C32B H32F 109.5 .
S4A C33A H33A 109.5 .
S4A C33A H33B 109.5 .
H33A C33A H33B 109.5 .
S4A C33A H33C 109.5 .
H33A C33A H33C 109.5 .
H33B C33A H33C 109.5 .
S4B C33B H33D 109.5 .
S4B C33B H33E 109.5 .
H33D C33B H33E 109.5 .
S4B C33B H33F 109.5 .
H33D C33B H33F 109.5 .
H33E C33B H33F 109.5 .
S4C C33C H33G 109.5 .
S4C C33C H33H 109.5 .
H33G C33C H33H 109.5 .
S4C C33C H33I 109.5 .
H33G C33C H33I 109.5 .
H33H C33C H33I 109.5 .
S4A C34A H34A 109.5 .
S4A C34A H34B 109.5 .
H34A C34A H34B 109.5 .
S4A C34A H34C 109.5 .
H34A C34A H34C 109.5 .
H34B C34A H34C 109.5 .
S4B C34B H34D 109.5 .
S4B C34B H34E 109.5 .
H34D C34B H34E 109.5 .
S4B C34B H34F 109.5 .
H34D C34B H34F 109.5 .
H34E C34B H34F 109.5 .
S4C C34C H34G 109.5 .
S4C C34C H34H 109.5 .
H34G C34C H34H 109.5 .
S4C C34C H34I 109.5 .
H34G C34C H34I 109.5 .
H34H C34C H34I 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 2.220(4) .
Cd1 O1 2.249(4) .
Cd1 N1 2.285(5) .
Cd1 O6 2.326(3) .
Cd1 O11 2.352(4) .
Cd1 O10 2.380(4) .
Cd1 H11A 1.93(6) .
Cd2 O12 2.220(5) .
Cd2 O5 2.239(4) .
Cd2 N4 2.280(5) .
Cd2 O14 2.290(4) .
Cd2 O13 2.320(4) .
Cd2 O4 2.389(4) 1_445
S1 O3 1.451(4) .
S1 O2 1.453(4) .
S1 O4 1.460(4) .
S1 C13 1.773(6) .
S2 O8 1.446(4) .
S2 O7 1.461(4) .
S2 O6 1.462(4) .
S2 C28 1.765(6) .
S3A O9 1.669(5) .
S3A C31A 1.768(13) .
S3A C32A 1.776(11) .
S3B O9 1.473(5) .
S3B C31B 1.777(12) .
S3B C32B 1.781(11) .
S4A O12 1.654(5) .
S4A C34A 1.776(11) .
S4A C33A 1.791(14) .
S4B O12 1.620(7) .
S4B C33B 1.781(18) .
S4B C34B 1.803(15) .
S4C O12 1.531(10) .
S4C C34C 1.778(19) .
S4C C33C 1.784(19) .
O1 C2 1.299(7) .
O4 Cd2 2.389(4) 1_665
O5 C17 1.308(7) .
O10 H10A 0.823(10) .
O10 H10B 0.817(10) .
O11 H11A 0.815(10) .
O11 H11B 0.817(10) .
O13 H13A 0.820(10) .
O13 H13B 0.822(10) .
O14 H14A 0.816(10) .
O14 H14B 0.817(10) .
N1 C9 1.321(7) .
N1 C1 1.358(7) .
N2 N3 1.272(6) .
N2 C5 1.411(7) .
N3 C10 1.414(7) .
N4 C24 1.331(8) .
N4 C16 1.363(7) .
N5 N6 1.275(6) .
N5 C20 1.396(7) .
N6 C25 1.412(7) .
C1 C6 1.422(8) .
C1 C2 1.447(8) .
C2 C3 1.403(8) .
C3 C4 1.378(8) .
C3 H3 0.9500 .
C4 C5 1.395(7) .
C4 H4 0.9500 .
C5 C6 1.417(8) .
C6 C7 1.404(8) .
C7 C8 1.363(8) .
C7 H7 0.9500 .
C8 C9 1.401(9) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.383(7) .
C10 C15 1.412(8) .
C11 C12 1.368(8) .
C11 H11 0.9500 .
C12 C13 1.382(8) .
C12 H12 0.9500 .
C13 C14 1.396(8) .
C14 C15 1.372(8) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.429(8) .
C16 C17 1.439(8) .
C17 C18 1.400(7) .
C18 C19 1.375(8) .
C18 H18 0.9500 .
C19 C20 1.382(7) .
C19 H19 0.9500 .
C20 C21 1.431(7) .
C21 C22 1.397(8) .
C22 C23 1.383(8) .
C22 H22 0.9500 .
C23 C24 1.387(9) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.392(8) .
C25 C26 1.405(7) .
C26 C27 1.369(8) .
C26 H26 0.9500 .
C27 C28 1.387(8) .
C27 H27 0.9500 .
C28 C29 1.393(7) .
C29 C30 1.367(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C33C H33G 0.9800 .
C33C H33H 0.9800 .
C33C H33I 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C34C H34G 0.9800 .
C34C H34H 0.9800 .
C34C H34I 0.9800 .
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
O14 H14B O2 0.817(10) 2.41(6) 2.960(5) 125(6) 1_445
O14 H14B O8 0.817(10) 2.27(5) 2.908(6) 135(7) 2_655
O14 H14A O3 0.816(10) 1.89(3) 2.685(5) 165(9) 1_545
O13 H13B O1 0.822(10) 1.88(2) 2.680(6) 165(7) 2_765
O13 H13A O3 0.820(10) 2.49(5) 3.012(6) 122(5) 1_545
O11 H11B O8 0.817(10) 2.61(6) 3.024(6) 113(5) .
O11 H11B O2 0.817(10) 2.110(17) 2.916(6) 169(6) 2_765
O11 H11A N1 0.815(10) 2.53(2) 3.318(7) 165(6) .
O10 H10B O7 0.817(10) 2.239(16) 3.045(5) 169(6) 1_655
O10 H10A O5 0.823(10) 1.91(2) 2.706(5) 163(6) 2_765
