#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213968.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_7213968
loop_
_publ_author_name
'Li, Duan-Xiu'
'Ni, Chun-Yan'
'Chen, Min-Min'
'Dai, Ming'
'Zhang, Wen-Hua'
'Yan, Wen-Yan'
'Qi, Hai-Xiao'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Construction of Cd(ii) coordination polymers used as catalysts for the
 photodegradation of organic dyes in polluted water
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2158
_journal_paper_doi               10.1039/c3ce42360c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C48 H52 Cd3 N8 O14 S2, O4 S, 2(H O0.50), H O0.50'
_chemical_formula_sum            'C48 H56 Cd3 N8 O20 S3'
_chemical_formula_weight         1498.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-10-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.070(3)
_cell_length_b                   22.001(4)
_cell_length_c                   20.966(4)
_cell_measurement_reflns_used    25406
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.7606
_cell_measurement_theta_min      2.4541
_cell_volume                     6369(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       dtprofit.ref
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.7216
_exptl_absorpt_correction_T_min  0.4964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0486
_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)+(0.0454P)²+19.0285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                10051
_reflns_number_total             11150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42360c.txt
_cod_data_source_block           1
_cod_original_cell_volume        6370(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7213968
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.51501(2) 0.744167(17) 0.262178(16) 0.02480(10) Uani 1 1 d .
Cd2 Cd 0.64014(3) 0.988824(17) 0.19028(2) 0.03163(11) Uani 1 1 d .
Cd3 Cd 0.32061(3) 0.502884(17) 0.302553(19) 0.03089(11) Uani 1 1 d .
S1 S 0.51480(9) 0.91389(6) 0.28282(7) 0.0322(3) Uani 1 1 d .
S2 S 0.51008(9) 0.57758(6) 0.24546(6) 0.0290(3) Uani 1 1 d .
S3 S 0.20568(10) 0.41736(6) 0.48838(7) 0.0351(3) Uani 1 1 d .
O1 O 0.4984(3) 0.84829(17) 0.2780(2) 0.0455(10) Uani 1 1 d .
O2 O 0.4386(4) 0.9422(2) 0.3086(3) 0.0771(16) Uani 1 1 d .
O3 O 0.6074(4) 0.9289(2) 0.3209(4) 0.106(3) Uani 1 1 d .
O4 O 0.5092(4) 0.9392(2) 0.2163(2) 0.0631(13) Uani 1 1 d .
O5 O 0.5404(3) 0.64097(18) 0.2527(2) 0.0469(10) Uani 1 1 d .
O6 O 0.4180(3) 0.5709(2) 0.2648(3) 0.0741(16) Uani 1 1 d .
O7 O 0.5791(4) 0.5377(3) 0.2846(3) 0.102(2) Uani 1 1 d .
O8 O 0.4995(6) 0.5594(3) 0.1790(3) 0.125(3) Uani 1 1 d .
O9 O 0.2199(3) 0.37892(19) 0.5467(2) 0.0537(11) Uani 1 1 d .
O10 O 0.1938(3) 0.3786(2) 0.4301(2) 0.0548(12) Uani 1 1 d .
O11 O 0.1201(3) 0.4552(2) 0.4867(2) 0.0611(13) Uani 1 1 d .
O12 O 0.2903(3) 0.4561(2) 0.4897(2) 0.0517(11) Uani 1 1 d .
O13 O 0.7809(4) 0.9726(2) 0.2753(2) 0.0695(14) Uani 1 1 d .
H13A H 0.8263 0.9959 0.2935 0.083 Uiso 1 1 d R
H13B H 0.7635 0.9512 0.3048 0.083 Uiso 1 1 d R
O14 O 0.7387(3) 1.05839(19) 0.1559(2) 0.0485(10) Uani 1 1 d .
H14A H 0.7510 1.0943 0.1449 0.058 Uiso 1 1 d R
H14B H 0.7886 1.0368 0.1552 0.058 Uiso 1 1 d R
O15 O 0.5386(3) 1.0120(2) 0.0933(2) 0.0522(11) Uani 1 1 d .
H15A H 0.4893 1.0340 0.0795 0.063 Uiso 1 1 d R
H15B H 0.5700 1.0082 0.0627 0.063 Uiso 1 1 d R
O16 O 0.4002(3) 0.45190(19) 0.39326(19) 0.0457(10) Uani 1 1 d .
H16A H 0.3943 0.4475 0.4326 0.055 Uiso 1 1 d R
H16B H 0.4551 0.4377 0.3897 0.055 Uiso 1 1 d R
O17 O 0.1972(3) 0.4445(2) 0.3246(2) 0.0524(11) Uani 1 1 d .
H17A H 0.1854 0.4191 0.3527 0.063 Uiso 1 1 d R
H17B H 0.1572 0.4378 0.2894 0.063 Uiso 1 1 d R
O18 O 0.2011(3) 0.5340(2) 0.2140(2) 0.0523(11) Uani 1 1 d .
H18A H 0.1405 0.5284 0.2027 0.063 Uiso 1 1 d R
H18B H 0.2221 0.5459 0.1807 0.063 Uiso 1 1 d R
O19 O 0.2349(5) 0.2571(3) 0.4870(3) 0.0907(19) Uani 1 1 d .
H19A H 0.2293 0.2774 0.5206 0.109 Uiso 1 1 d R
H19B H 0.1782 0.2493 0.4662 0.109 Uiso 1 1 d R
O20 O 0.4450(4) 0.4802(3) 0.5819(3) 0.0325(18) Uani 0.50 1 d P
H20A H 0.3910 0.4865 0.5567 0.039 Uiso 0.50 1 d PR
H20B H 0.4334 0.4675 0.6180 0.039 Uiso 0.50 1 d PR
O21 O 0.2990(7) 0.5397(4) 0.1107(4) 0.051(2) Uani 0.50 1 d P
H21A H 0.3568 0.5484 0.1285 0.062 Uiso 0.50 1 d PR
H21B H 0.2947 0.5421 0.0698 0.062 Uiso 0.50 1 d PR
N1 N 0.3491(3) 0.7434(2) 0.2114(2) 0.0298(10) Uani 1 1 d .
N2 N -0.0089(3) 0.7701(2) -0.1316(2) 0.0310(10) Uani 1 1 d .
N3 N -0.2838(3) 0.90870(19) 0.1489(2) 0.0336(10) Uani 1 1 d .
N4 N -0.0990(3) 0.56963(19) 0.2496(2) 0.0322(10) Uani 1 1 d .
N5 N 0.6803(3) 0.75166(19) 0.3120(2) 0.0282(9) Uani 1 1 d .
N6 N 1.0408(3) 0.7430(2) 0.6563(2) 0.0289(9) Uani 1 1 d .
N7 N 1.2728(3) 0.58423(19) 0.3587(2) 0.0336(10) Uani 1 1 d .
N8 N 1.1330(3) 0.92773(19) 0.2628(2) 0.0329(10) Uani 1 1 d .
C1 C 0.2913(4) 0.7919(2) 0.2070(3) 0.0329(12) Uani 1 1 d .
H1 H 0.3168 0.8281 0.2258 0.039 Uiso 1 1 calc R
C2 C 0.1952(4) 0.7909(2) 0.1760(3) 0.0342(12) Uani 1 1 d .
H2 H 0.1576 0.8258 0.1749 0.041 Uiso 1 1 calc R
C3 C 0.1549(3) 0.7384(2) 0.1468(2) 0.0239(10) Uani 1 1 d .
C4 C 0.2154(4) 0.6889(2) 0.1504(3) 0.0345(12) Uani 1 1 d .
H4 H 0.1919 0.6522 0.1315 0.041 Uiso 1 1 calc R
C5 C 0.3103(4) 0.6931(2) 0.1817(3) 0.0380(13) Uani 1 1 d .
H5 H 0.3497 0.6591 0.1823 0.046 Uiso 1 1 calc R
C6 C 0.0506(3) 0.7324(2) 0.1153(2) 0.0220(10) Uani 1 1 d .
H6 H 0.0420 0.6946 0.0902 0.026 Uiso 1 1 calc R
C7 C 0.0263(4) 0.8184(3) -0.0982(3) 0.0417(14) Uani 1 1 d .
H7 H 0.0523 0.8494 -0.1196 0.050 Uiso 1 1 calc R
C8 C 0.0264(4) 0.8250(3) -0.0322(3) 0.0370(13) Uani 1 1 d .
H8 H 0.0521 0.8600 -0.0106 0.044 Uiso 1 1 calc R
C9 C -0.0109(3) 0.7806(2) 0.0010(2) 0.0259(10) Uani 1 1 d .
C10 C -0.0488(4) 0.7302(3) -0.0344(3) 0.0373(13) Uani 1 1 d .
H10 H -0.0762 0.6989 -0.0141 0.045 Uiso 1 1 calc R
C11 C -0.0463(4) 0.7261(3) -0.0995(3) 0.0380(13) Uani 1 1 d .
H11 H -0.0714 0.6915 -0.1222 0.046 Uiso 1 1 calc R
C12 C -0.0062(3) 0.7841(2) 0.0734(2) 0.0245(10) Uani 1 1 d .
H12 H 0.0191 0.8238 0.0897 0.029 Uiso 1 1 calc R
C13 C -0.2402(4) 0.9133(2) 0.0982(3) 0.0403(14) Uani 1 1 d .
H13 H -0.2514 0.9479 0.0724 0.048 Uiso 1 1 calc R
C14 C -0.1790(4) 0.8693(3) 0.0818(3) 0.0377(13) Uani 1 1 d .
H14 H -0.1491 0.8752 0.0464 0.045 Uiso 1 1 calc R
C15 C -0.1620(3) 0.8161(2) 0.1181(2) 0.0242(10) Uani 1 1 d .
C16 C -0.2092(4) 0.8114(2) 0.1704(2) 0.0306(11) Uani 1 1 d .
H16 H -0.2008 0.7768 0.1964 0.037 Uiso 1 1 calc R
C17 C -0.2685(4) 0.8578(2) 0.1839(3) 0.0329(12) Uani 1 1 d .
H17 H -0.2992 0.8533 0.2192 0.039 Uiso 1 1 calc R
C18 C -0.0962(3) 0.7673(2) 0.1029(2) 0.0229(10) Uani 1 1 d .
H18 H -0.1345 0.7366 0.0754 0.027 Uiso 1 1 calc R
C19 C -0.1659(4) 0.5999(2) 0.2076(3) 0.0350(12) Uani 1 1 d .
H19 H -0.2289 0.5849 0.1989 0.042 Uiso 1 1 calc R
C20 C -0.1460(4) 0.6524(2) 0.1765(3) 0.0328(12) Uani 1 1 d .
H20 H -0.1949 0.6715 0.1472 0.039 Uiso 1 1 calc R
C21 C -0.0534(3) 0.6768(2) 0.1888(2) 0.0239(10) Uani 1 1 d .
C22 C 0.0160(4) 0.6443(2) 0.2319(2) 0.0298(11) Uani 1 1 d .
H22 H 0.0795 0.6582 0.2416 0.036 Uiso 1 1 calc R
C23 C -0.0088(4) 0.5918(2) 0.2601(3) 0.0331(12) Uani 1 1 d .
H23 H 0.0395 0.5706 0.2878 0.040 Uiso 1 1 calc R
C24 C -0.0276(3) 0.7352(2) 0.1594(2) 0.0234(10) Uani 1 1 d .
H24 H -0.0067 0.7647 0.1943 0.028 Uiso 1 1 calc R
C25 C 0.7112(4) 0.8022(3) 0.3443(3) 0.0406(14) Uani 1 1 d .
H25 H 0.6665 0.8329 0.3466 0.049 Uiso 1 1 calc R
C26 C 0.8066(4) 0.8116(2) 0.3748(3) 0.0372(13) Uani 1 1 d .
H26 H 0.8253 0.8485 0.3950 0.045 Uiso 1 1 calc R
C27 C 0.8739(3) 0.7657(2) 0.3749(2) 0.0241(10) Uani 1 1 d .
C28 C 0.8413(4) 0.7124(2) 0.3427(3) 0.0318(12) Uani 1 1 d .
H28 H 0.8837 0.6801 0.3415 0.038 Uiso 1 1 calc R
C29 C 0.7451(4) 0.7076(2) 0.3122(3) 0.0329(12) Uani 1 1 d .
H29 H 0.7247 0.6715 0.2907 0.039 Uiso 1 1 calc R
C30 C 0.9779(3) 0.7756(2) 0.4070(2) 0.0229(10) Uani 1 1 d .
H30 H 0.9848 0.8146 0.4298 0.027 Uiso 1 1 calc R
C31 C 1.0107(4) 0.6920(3) 0.6245(3) 0.0337(12) Uani 1 1 d .
H31 H 0.9893 0.6600 0.6471 0.040 Uiso 1 1 calc R
C32 C 1.0102(4) 0.6849(2) 0.5589(2) 0.0308(11) Uani 1 1 d .
H32 H 0.9893 0.6483 0.5386 0.037 Uiso 1 1 calc R
C33 C 1.0398(3) 0.7308(2) 0.5233(2) 0.0241(10) Uani 1 1 d .
C34 C 1.0735(4) 0.7832(2) 0.5573(3) 0.0354(12) Uani 1 1 d .
H34 H 1.0969 0.8153 0.5359 0.043 Uiso 1 1 calc R
C35 C 1.0723(4) 0.7876(3) 0.6226(3) 0.0362(13) Uani 1 1 d .
H35 H 1.0943 0.8233 0.6442 0.043 Uiso 1 1 calc R
C36 C 1.0327(3) 0.7250(2) 0.4514(2) 0.0222(10) Uani 1 1 d .
H36 H 1.0054 0.6852 0.4370 0.027 Uiso 1 1 calc R
C37 C 1.2838(4) 0.6402(2) 0.3370(3) 0.0381(13) Uani 1 1 d .
H37 H 1.3238 0.6457 0.3069 0.046 Uiso 1 1 calc R
C38 C 1.2386(4) 0.6903(2) 0.3570(3) 0.0339(12) Uani 1 1 d .
H38 H 1.2484 0.7284 0.3403 0.041 Uiso 1 1 calc R
C39 C 1.1786(3) 0.6842(2) 0.4019(2) 0.0247(10) Uani 1 1 d .
C40 C 1.1712(4) 0.6267(2) 0.4258(3) 0.0371(13) Uani 1 1 d .
H40 H 1.1342 0.6202 0.4575 0.044 Uiso 1 1 calc R
C41 C 1.2180(5) 0.5782(3) 0.4033(3) 0.0436(15) Uani 1 1 d .
H41 H 1.2107 0.5398 0.4201 0.052 Uiso 1 1 calc R
C42 C 1.1233(3) 0.7376(2) 0.4203(2) 0.0210(10) Uani 1 1 d .
H42 H 1.1670 0.7668 0.4464 0.025 Uiso 1 1 calc R
C43 C 1.1987(4) 0.8990(2) 0.3069(3) 0.0355(12) Uani 1 1 d .
H43 H 1.2623 0.9130 0.3142 0.043 Uiso 1 1 calc R
C44 C 1.1772(3) 0.8496(2) 0.3422(2) 0.0291(11) Uani 1 1 d .
H44 H 1.2254 0.8317 0.3730 0.035 Uiso 1 1 calc R
C45 C 1.0836(3) 0.8267(2) 0.3315(2) 0.0237(10) Uani 1 1 d .
C46 C 1.0152(4) 0.8584(2) 0.2872(3) 0.0326(12) Uani 1 1 d .
H46 H 0.9508 0.8461 0.2797 0.039 Uiso 1 1 calc R
C47 C 1.0416(4) 0.9076(2) 0.2545(3) 0.0333(12) Uani 1 1 d .
H47 H 0.9940 0.9280 0.2254 0.040 Uiso 1 1 calc R
C48 C 1.0550(3) 0.7701(2) 0.3627(2) 0.0225(10) Uani 1 1 d .
H48 H 1.0324 0.7401 0.3286 0.027 Uiso 1 1 calc R
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
O5 Cd1 O1 175.99(14) . .
O5 Cd1 N6 89.00(15) . 4_575
O1 Cd1 N6 93.08(15) . 4_575
O5 Cd1 N2 90.17(15) . 4_676
O1 Cd1 N2 87.72(15) . 4_676
N6 Cd1 N2 179.01(15) 4_575 4_676
O5 Cd1 N5 87.22(15) . .
O1 Cd1 N5 89.18(14) . .
N6 Cd1 N5 95.27(14) 4_575 .
N2 Cd1 N5 84.15(14) 4_676 .
O5 Cd1 N1 96.28(15) . .
O1 Cd1 N1 87.36(14) . .
N6 Cd1 N1 83.88(14) 4_575 .
N2 Cd1 N1 96.75(15) 4_676 .
N5 Cd1 N1 176.38(15) . .
O14 Cd2 O4 164.10(17) . .
O14 Cd2 O15 83.35(15) . .
O4 Cd2 O15 85.70(16) . .
O14 Cd2 N3 92.28(16) . 1_655
O4 Cd2 N3 100.18(17) . 1_655
O15 Cd2 N3 95.19(16) . 1_655
O14 Cd2 N4 83.52(16) . 2
O4 Cd2 N4 86.55(16) . 2
O15 Cd2 N4 97.64(16) . 2
N3 Cd2 N4 165.93(16) 1_655 2
O14 Cd2 O13 82.54(17) . .
O4 Cd2 O13 109.58(19) . .
O15 Cd2 O13 164.05(17) . .
N3 Cd2 O13 78.00(16) 1_655 .
N4 Cd2 O13 88.12(16) 2 .
O6 Cd3 O17 167.61(18) . .
O6 Cd3 O16 112.23(18) . .
O17 Cd3 O16 80.00(15) . .
O6 Cd3 N7 85.50(17) . 1_455
O17 Cd3 N7 91.44(16) . 1_455
O16 Cd3 N7 95.69(15) . 1_455
O6 Cd3 N8 90.39(17) . 2_645
O17 Cd3 N8 91.73(16) . 2_645
O16 Cd3 N8 89.62(15) . 2_645
N7 Cd3 N8 174.22(16) 1_455 2_645
O6 Cd3 O18 85.44(19) . .
O17 Cd3 O18 82.40(16) . .
O16 Cd3 O18 162.29(15) . .
N7 Cd3 O18 86.73(15) 1_455 .
N8 Cd3 O18 88.90(15) 2_645 .
O3 S1 O2 110.9(4) . .
O3 S1 O1 112.4(3) . .
O2 S1 O1 109.6(3) . .
O3 S1 O4 108.4(4) . .
O2 S1 O4 106.4(3) . .
O1 S1 O4 108.9(3) . .
O8 S2 O6 108.4(4) . .
O8 S2 O7 108.5(5) . .
O6 S2 O7 108.8(4) . .
O8 S2 O5 110.0(3) . .
O6 S2 O5 109.2(3) . .
O7 S2 O5 111.8(3) . .
O12 S3 O11 109.5(3) . .
O12 S3 O9 109.9(3) . .
O11 S3 O9 109.2(3) . .
O12 S3 O10 108.4(3) . .
O11 S3 O10 110.4(3) . .
O9 S3 O10 109.4(3) . .
S1 O1 Cd1 163.9(3) . .
S1 O4 Cd2 120.0(3) . .
S2 O5 Cd1 154.3(3) . .
S2 O6 Cd3 143.3(3) . .
Cd2 O13 H13A 132.7 . .
Cd2 O13 H13B 107.9 . .
H13A O13 H13B 107.7 . .
Cd2 O14 H14A 151.6 . .
Cd2 O14 H14B 100.6 . .
H14A O14 H14B 107.7 . .
Cd2 O15 H15A 139.0 . .
Cd2 O15 H15B 108.7 . .
H15A O15 H15B 107.7 . .
Cd3 O16 H16A 137.2 . .
Cd3 O16 H16B 114.3 . .
H16A O16 H16B 107.7 . .
Cd3 O17 H17A 140.2 . .
Cd3 O17 H17B 108.9 . .
H17A O17 H17B 107.7 . .
Cd3 O18 H18A 134.7 . .
Cd3 O18 H18B 115.5 . .
H18A O18 H18B 107.7 . .
H19A O19 H19B 107.7 . .
H20A O20 H20B 107.7 . .
H21A O21 H21B 107.7 . .
C5 N1 C1 116.3(4) . .
C5 N1 Cd1 119.6(3) . .
C1 N1 Cd1 124.0(3) . .
C7 N2 C11 117.3(5) . .
C7 N2 Cd1 120.5(4) . 4_575
C11 N2 Cd1 121.5(4) . 4_575
C13 N3 C17 117.0(4) . .
C13 N3 Cd2 124.0(4) . 1_455
C17 N3 Cd2 118.1(3) . 1_455
C19 N4 C23 116.9(4) . .
C19 N4 Cd2 121.6(3) . 2_545
C23 N4 Cd2 121.2(3) . 2_545
C29 N5 C25 116.7(4) . .
C29 N5 Cd1 124.5(3) . .
C25 N5 Cd1 118.7(3) . .
C31 N6 C35 117.4(4) . .
C31 N6 Cd1 119.1(3) . 4_676
C35 N6 Cd1 122.8(3) . 4_676
C41 N7 C37 117.0(5) . .
C41 N7 Cd3 123.2(4) . 1_655
C37 N7 Cd3 118.4(3) . 1_655
C43 N8 C47 117.0(5) . .
C43 N8 Cd3 120.7(3) . 2_655
C47 N8 Cd3 122.1(3) . 2_655
N1 C1 C2 123.2(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 120.2(5) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C4 C3 C2 116.3(4) . .
C4 C3 C6 119.9(4) . .
C2 C3 C6 123.7(4) . .
C5 C4 C3 120.4(5) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 123.6(5) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C3 C6 C12 122.6(4) . .
C3 C6 C24 118.4(4) . .
C12 C6 C24 87.8(3) . .
C3 C6 H6 108.7 . .
C12 C6 H6 108.7 . .
C24 C6 H6 108.7 . .
N2 C7 C8 122.9(5) . .
N2 C7 H7 118.6 . .
C8 C7 H7 118.6 . .
C9 C8 C7 120.4(5) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 116.5(5) . .
C8 C9 C12 122.1(5) . .
C10 C9 C12 121.3(5) . .
C11 C10 C9 120.4(5) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
N2 C11 C10 122.5(5) . .
N2 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C9 C12 C18 120.4(4) . .
C9 C12 C6 116.6(4) . .
C18 C12 C6 88.4(3) . .
C9 C12 H12 109.9 . .
C18 C12 H12 109.9 . .
C6 C12 H12 109.9 . .
N3 C13 C14 123.4(5) . .
N3 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C13 C14 C15 120.2(5) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 115.8(4) . .
C16 C15 C18 121.7(4) . .
C14 C15 C18 122.4(4) . .
C17 C16 C15 120.4(5) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
N3 C17 C16 123.2(5) . .
N3 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
C15 C18 C24 119.0(4) . .
C15 C18 C12 120.0(4) . .
C24 C18 C12 88.7(3) . .
C15 C18 H18 109.2 . .
C24 C18 H18 109.2 . .
C12 C18 H18 109.2 . .
N4 C19 C20 123.2(5) . .
N4 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C19 C20 C21 120.2(5) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C22 116.0(5) . .
C20 C21 C24 123.2(4) . .
C22 C21 C24 120.8(4) . .
C23 C22 C21 120.5(5) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
N4 C23 C22 123.2(5) . .
N4 C23 H23 118.4 . .
C22 C23 H23 118.4 . .
C21 C24 C18 122.7(4) . .
C21 C24 C6 117.4(4) . .
C18 C24 C6 88.3(3) . .
C21 C24 H24 108.9 . .
C18 C24 H24 108.9 . .
C6 C24 H24 108.9 . .
N5 C25 C26 123.5(5) . .
N5 C25 H25 118.3 . .
C26 C25 H25 118.3 . .
C27 C26 C25 119.6(5) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 117.0(4) . .
C26 C27 C30 120.1(4) . .
C28 C27 C30 122.8(4) . .
C29 C28 C27 119.4(5) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
N5 C29 C28 123.7(5) . .
N5 C29 H29 118.2 . .
C28 C29 H29 118.2 . .
C27 C30 C36 119.5(4) . .
C27 C30 C48 116.8(4) . .
C36 C30 C48 88.8(3) . .
C27 C30 H30 110.0 . .
C36 C30 H30 110.0 . .
C48 C30 H30 110.0 . .
N6 C31 C32 122.3(5) . .
N6 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C33 C32 C31 121.0(5) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 116.2(5) . .
C32 C33 C36 121.3(4) . .
C34 C33 C36 122.5(4) . .
C35 C34 C33 120.1(5) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
N6 C35 C34 122.9(5) . .
N6 C35 H35 118.5 . .
C34 C35 H35 118.5 . .
C33 C36 C30 118.1(4) . .
C33 C36 C42 120.2(4) . .
C30 C36 C42 88.5(3) . .
C33 C36 H36 109.4 . .
C30 C36 H36 109.4 . .
C42 C36 H36 109.4 . .
N7 C37 C38 122.9(5) . .
N7 C37 H37 118.5 . .
C38 C37 H37 118.5 . .
C37 C38 C39 120.5(5) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 115.8(5) . .
C40 C39 C42 123.3(4) . .
C38 C39 C42 120.9(4) . .
C39 C40 C41 120.8(5) . .
C39 C40 H40 119.6 . .
C41 C40 H40 119.6 . .
N7 C41 C40 122.9(5) . .
N7 C41 H41 118.6 . .
C40 C41 H41 118.6 . .
C39 C42 C36 118.3(4) . .
C39 C42 C48 115.6(4) . .
C36 C42 C48 88.5(3) . .
C39 C42 H42 110.9 . .
C36 C42 H42 110.9 . .
C48 C42 H42 110.9 . .
N8 C43 C44 123.3(5) . .
N8 C43 H43 118.3 . .
C44 C43 H43 118.3 . .
C43 C44 C45 119.9(5) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C44 C45 C46 116.1(5) . .
C44 C45 C48 123.9(4) . .
C46 C45 C48 119.9(4) . .
C47 C46 C45 120.7(5) . .
C47 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
N8 C47 C46 122.8(5) . .
N8 C47 H47 118.6 . .
C46 C47 H47 118.6 . .
C45 C48 C30 118.1(4) . .
C45 C48 C42 122.7(4) . .
C30 C48 C42 88.3(3) . .
C45 C48 H48 108.6 . .
C30 C48 H48 108.6 . .
C42 C48 H48 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.313(4) .
Cd1 O1 2.333(4) .
Cd1 N6 2.334(4) 4_575
Cd1 N2 2.336(4) 4_676
Cd1 N5 2.365(4) .
Cd1 N1 2.373(4) .
Cd2 O14 2.274(4) .
Cd2 O4 2.297(4) .
Cd2 O15 2.306(4) .
Cd2 N3 2.316(4) 1_655
Cd2 N4 2.316(4) 2
Cd2 O13 2.423(5) .
Cd3 O6 2.272(4) .
Cd3 O17 2.278(4) .
Cd3 O16 2.305(4) .
Cd3 N7 2.313(4) 1_455
Cd3 N8 2.320(4) 2_645
Cd3 O18 2.354(4) .
S1 O3 1.430(5) .
S1 O2 1.432(5) .
S1 O1 1.462(4) .
S1 O4 1.489(5) .
S2 O8 1.429(6) .
S2 O6 1.437(4) .
S2 O7 1.443(5) .
S2 O5 1.458(4) .
S3 O12 1.459(4) .
S3 O11 1.459(4) .
S3 O9 1.468(4) .
S3 O10 1.474(4) .
O13 H13A 0.8501 .
O13 H13B 0.8501 .
O14 H14A 0.8501 .
O14 H14B 0.8500 .
O15 H15A 0.8500 .
O15 H15B 0.8499 .
O16 H16A 0.8501 .
O16 H16B 0.8500 .
O17 H17A 0.8501 .
O17 H17B 0.8500 .
O18 H18A 0.8500 .
O18 H18B 0.8499 .
O19 H19A 0.8499 .
O19 H19B 0.8500 .
O20 H20A 0.8501 .
O20 H20B 0.8499 .
O21 H21A 0.8500 .
O21 H21B 0.8498 .
N1 C5 1.333(7) .
N1 C1 1.334(6) .
N2 C7 1.316(7) .
N2 C11 1.343(7) .
N2 Cd1 2.336(4) 4_575
N3 C13 1.330(7) .
N3 C17 1.334(7) .
N3 Cd2 2.316(4) 1_455
N4 C19 1.337(7) .
N4 C23 1.338(7) .
N4 Cd2 2.316(4) 2_545
N5 C29 1.331(6) .
N5 C25 1.332(7) .
N6 C31 1.333(7) .
N6 C35 1.335(7) .
N6 Cd1 2.334(4) 4_676
N7 C41 1.327(7) .
N7 C37 1.333(7) .
N7 Cd3 2.313(4) 1_655
N8 C43 1.334(7) .
N8 C47 1.339(7) .
N8 Cd3 2.320(4) 2_655
C1 C2 1.383(7) .
C1 H1 0.9300 .
C2 C3 1.378(7) .
C2 H2 0.9300 .
C3 C4 1.376(7) .
C3 C6 1.496(6) .
C4 C5 1.373(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C12 1.559(6) .
C6 C24 1.569(6) .
C6 H6 0.9800 .
C7 C8 1.391(7) .
C7 H7 0.9300 .
C8 C9 1.364(7) .
C8 H8 0.9300 .
C9 C10 1.383(7) .
C9 C12 1.508(7) .
C10 C11 1.376(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C18 1.557(6) .
C12 H12 0.9800 .
C13 C14 1.382(7) .
C13 H13 0.9300 .
C14 C15 1.392(7) .
C14 H14 0.9300 .
C15 C16 1.389(7) .
C15 C18 1.491(6) .
C16 C17 1.382(7) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C24 1.548(6) .
C18 H18 0.9800 .
C19 C20 1.382(7) .
C19 H19 0.9300 .
C20 C21 1.387(7) .
C20 H20 0.9300 .
C21 C22 1.393(7) .
C21 C24 1.500(6) .
C22 C23 1.373(7) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24 0.9800 .
C25 C26 1.387(7) .
C25 H25 0.9300 .
C26 C27 1.384(7) .
C26 H26 0.9300 .
C27 C28 1.387(7) .
C27 C30 1.504(6) .
C28 C29 1.386(7) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C36 1.557(6) .
C30 C48 1.562(6) .
C30 H30 0.9800 .
C31 C32 1.383(7) .
C31 H31 0.9300 .
C32 C33 1.368(7) .
C32 H32 0.9300 .
C33 C34 1.390(7) .
C33 C36 1.496(6) .
C34 C35 1.376(7) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C42 1.564(6) .
C36 H36 0.9800 .
C37 C38 1.376(7) .
C37 H37 0.9300 .
C38 C39 1.386(7) .
C38 H38 0.9300 .
C39 C40 1.373(7) .
C39 C42 1.499(6) .
C40 C41 1.382(7) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C48 1.565(6) .
C42 H42 0.9800 .
C43 C44 1.381(7) .
C43 H43 0.9300 .
C44 C45 1.387(7) .
C44 H44 0.9300 .
C45 C46 1.389(7) .
C45 C48 1.497(6) .
C46 C47 1.371(7) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 H48 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 0.500 0.000 505 69 ' '
2 -0.005 1.000 0.500 505 69 ' '
