#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200301.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_7200301
loop_
_publ_author_name
'Bi, Y. F.'
'Liao, W. P.'
'Wang, X. F.'
'Li, Y. L.'
'Su, Z. M.'
'Liu, Y. B.'
'Zhang, H. J.'
'Li, D. Q.'
_publ_section_title
;
 Five supramolecular compounds of water-soluble
 sulfonylcalix[4]arenetetrasulfonate showing two calixarene
 conformations
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              597
_journal_paper_doi               10.1039/b812582a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '[C48H24N4O24S8Zn2][C24H20N4O2Zn]2 [H2O]7'
_chemical_formula_sum            'C96 H78 N12 O35 S8 Zn4'
_chemical_formula_weight         2477.66
_chemical_name_systematic
;
?
;
_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                94.752(2)
_cell_angle_beta                 93.952(2)
_cell_angle_gamma                107.0640(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6793(14)
_cell_length_b                   13.7736(15)
_cell_length_c                   14.5737(16)
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.38
_cell_volume                     2413.1(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.8060
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         8347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0565
_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)+(0.0541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                5984
_reflns_number_total             8347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812582a.txt
_cod_data_source_block           compound_5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200301
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
Zn1 Zn 0.30742(5) 0.07246(4) 0.45312(4) 0.01966(16) Uani 1 1 d . . .
Zn2 Zn 0.17259(5) 0.33334(4) 0.09205(4) 0.01970(16) Uani 1 1 d . . .
S1 S 0.80170(10) 0.33401(9) 0.77960(8) 0.0187(3) Uani 1 1 d . . .
S2 S 0.84657(11) 0.36971(9) 0.29741(9) 0.0199(3) Uani 1 1 d . . .
S3 S 0.49052(10) 0.28038(9) 0.49313(8) 0.0173(3) Uani 1 1 d . . .
S4 S 0.43578(11) 0.01100(9) 0.76470(8) 0.0176(3) Uani 1 1 d . . .
N1 N 0.1592(3) 0.0974(3) 0.4037(3) 0.0195(9) Uani 1 1 d . . .
N2 N 0.2009(3) -0.0754(3) 0.4430(3) 0.0180(9) Uani 1 1 d . . .
N3 N 0.1814(3) 0.1836(3) 0.1314(3) 0.0220(10) Uani 1 1 d . . .
N4 N 0.0067(3) 0.2323(3) 0.0530(3) 0.0203(10) Uani 1 1 d . . .
N5 N 0.2834(3) 0.3276(3) -0.0150(3) 0.0201(10) Uani 1 1 d . . .
N6 N 0.3345(3) 0.4040(3) 0.1654(3) 0.0201(10) Uani 1 1 d . . .
C1 C 0.4658(4) 0.1362(3) 0.6217(3) 0.0153(11) Uani 1 1 d . . .
C2 C 0.5130(4) 0.1119(3) 0.7063(3) 0.0152(11) Uani 1 1 d . . .
C3 C 0.6139(4) 0.1699(3) 0.7512(3) 0.0169(11) Uani 1 1 d . . .
H3A H 0.6431 0.1477 0.8045 0.020 Uiso 1 1 calc R . .
C4 C 0.6737(4) 0.2611(3) 0.7193(3) 0.0160(11) Uani 1 1 d . . .
C5 C 0.6301(4) 0.2920(3) 0.6409(3) 0.0171(11) Uani 1 1 d . . .
H5A H 0.6692 0.3542 0.6189 0.020 Uiso 1 1 calc R . .
C6 C 0.5296(4) 0.2325(3) 0.5945(3) 0.0173(11) Uani 1 1 d . . .
C7 C 0.5959(4) 0.1082(3) 0.3030(3) 0.0166(11) Uani 1 1 d . . .
C8 C 0.6919(4) 0.1796(3) 0.2824(3) 0.0170(11) Uani 1 1 d . . .
H8A H 0.7369 0.1595 0.2398 0.020 Uiso 1 1 calc R . .
C9 C 0.7228(4) 0.2796(3) 0.3231(3) 0.0162(11) Uani 1 1 d . . .
C10 C 0.5609(4) 0.2368(3) 0.4067(3) 0.0149(11) Uani 1 1 d . . .
C11 C 0.6566(4) 0.3078(4) 0.3853(3) 0.0190(11) Uani 1 1 d . . .
H11A H 0.6768 0.3762 0.4136 0.023 Uiso 1 1 calc R . .
C12 C 0.5219(4) 0.1333(3) 0.3639(3) 0.0155(11) Uani 1 1 d . . .
C13 C 0.1382(5) 0.1827(4) 0.3847(3) 0.0270(13) Uani 1 1 d . . .
H13C H 0.1983 0.2440 0.3914 0.032 Uiso 1 1 calc R . .
C14 C 0.0324(5) 0.1878(4) 0.3552(4) 0.0289(13) Uani 1 1 d . . .
H14C H 0.0215 0.2510 0.3428 0.035 Uiso 1 1 calc R . .
C15 C -0.0542(5) 0.1004(4) 0.3448(3) 0.0274(13) Uani 1 1 d . . .
H15A H -0.1263 0.1021 0.3244 0.033 Uiso 1 1 calc R . .
C16 C -0.1248(4) -0.0881(4) 0.3554(4) 0.0311(14) Uani 1 1 d . . .
H16A H -0.1985 -0.0897 0.3364 0.037 Uiso 1 1 calc R . .
C17 C -0.1032(4) -0.1759(4) 0.3741(4) 0.0298(13) Uani 1 1 d . . .
H17A H -0.1619 -0.2383 0.3677 0.036 Uiso 1 1 calc R . .
C18 C 0.0364(5) -0.2634(4) 0.4241(3) 0.0276(13) Uani 1 1 d . . .
H18A H -0.0186 -0.3281 0.4165 0.033 Uiso 1 1 calc R . .
C19 C 0.1428(4) -0.2551(4) 0.4545(3) 0.0240(12) Uani 1 1 d . . .
H19A H 0.1624 -0.3137 0.4700 0.029 Uiso 1 1 calc R . .
C20 C 0.2236(4) -0.1590(4) 0.4630(3) 0.0251(12) Uani 1 1 d . . .
H20A H 0.2978 -0.1542 0.4840 0.030 Uiso 1 1 calc R . .
C21 C 0.0941(4) -0.0831(4) 0.4129(3) 0.0177(11) Uani 1 1 d . . .
C22 C 0.0082(4) -0.1752(4) 0.4037(3) 0.0241(12) Uani 1 1 d . . .
C23 C -0.0370(4) 0.0071(4) 0.3641(3) 0.0234(12) Uani 1 1 d . . .
C24 C 0.0699(4) 0.0095(4) 0.3922(3) 0.0191(11) Uani 1 1 d . . .
C25 C 0.2681(4) 0.1581(4) 0.1643(3) 0.0252(12) Uani 1 1 d . . .
H25A H 0.3385 0.2085 0.1712 0.030 Uiso 1 1 calc R . .
C26 C 0.2619(5) 0.0601(4) 0.1896(3) 0.0282(13) Uani 1 1 d . . .
H26A H 0.3267 0.0452 0.2125 0.034 Uiso 1 1 calc R . .
C27 C 0.1613(5) -0.0126(4) 0.1807(3) 0.0253(13) Uani 1 1 d . . .
H27A H 0.1552 -0.0791 0.1976 0.030 Uiso 1 1 calc R . .
C28 C -0.0439(5) -0.0598(4) 0.1362(4) 0.0272(13) Uani 1 1 d . . .
H28A H -0.0542 -0.1267 0.1534 0.033 Uiso 1 1 calc R . .
C29 C -0.1315(5) -0.0335(4) 0.1033(3) 0.0260(13) Uani 1 1 d . . .
H29A H -0.2033 -0.0815 0.0991 0.031 Uiso 1 1 calc R . .
C30 C -0.2087(4) 0.0969(4) 0.0373(3) 0.0259(12) Uani 1 1 d . . .
H30A H -0.2821 0.0517 0.0326 0.031 Uiso 1 1 calc R . .
C31 C -0.1888(4) 0.1919(4) 0.0087(3) 0.0267(13) Uani 1 1 d . . .
H31A H -0.2481 0.2135 -0.0168 0.032 Uiso 1 1 calc R . .
C32 C -0.0795(4) 0.2574(4) 0.0172(3) 0.0221(12) Uani 1 1 d . . .
H32A H -0.0667 0.3231 -0.0037 0.027 Uiso 1 1 calc R . .
C33 C -0.0134(4) 0.1374(4) 0.0820(3) 0.0196(11) Uani 1 1 d . . .
C34 C -0.1188(4) 0.0667(4) 0.0742(3) 0.0205(12) Uani 1 1 d . . .
C35 C 0.0652(5) 0.0113(4) 0.1458(3) 0.0225(12) Uani 1 1 d . . .
C36 C 0.0810(4) 0.1104(4) 0.1211(3) 0.0212(12) Uani 1 1 d . . .
C37 C 0.2595(5) 0.2959(4) -0.1048(4) 0.0261(13) Uani 1 1 d . . .
H37A H 0.1841 0.2758 -0.1298 0.031 Uiso 1 1 calc R . .
C38 C 0.3403(5) 0.2909(4) -0.1640(4) 0.0299(13) Uani 1 1 d . . .
H38A H 0.3198 0.2684 -0.2279 0.036 Uiso 1 1 calc R . .
C39 C 0.4490(5) 0.3187(4) -0.1290(4) 0.0311(14) Uani 1 1 d . . .
H39A H 0.5045 0.3138 -0.1682 0.037 Uiso 1 1 calc R . .
C40 C 0.5904(5) 0.3846(4) 0.0062(4) 0.0325(14) Uani 1 1 d . . .
H40A H 0.6482 0.3804 -0.0306 0.039 Uiso 1 1 calc R . .
C41 C 0.6147(5) 0.4190(4) 0.0963(4) 0.0309(14) Uani 1 1 d . . .
H41A H 0.6896 0.4388 0.1224 0.037 Uiso 1 1 calc R . .
C42 C 0.5517(4) 0.4630(4) 0.2480(4) 0.0279(13) Uani 1 1 d . . .
H42A H 0.6255 0.4837 0.2767 0.033 Uiso 1 1 calc R . .
C43 C 0.4662(5) 0.4690(4) 0.2983(4) 0.0268(13) Uani 1 1 d . . .
H43A H 0.4798 0.4935 0.3622 0.032 Uiso 1 1 calc R . .
C44 C 0.3584(4) 0.4385(4) 0.2539(3) 0.0258(12) Uani 1 1 d . . .
H44A H 0.2994 0.4427 0.2893 0.031 Uiso 1 1 calc R . .
C45 C 0.4192(4) 0.3969(3) 0.1155(3) 0.0192(11) Uani 1 1 d . . .
C46 C 0.5301(4) 0.4262(4) 0.1536(3) 0.0210(11) Uani 1 1 d . . .
C47 C 0.3920(4) 0.3580(3) 0.0194(3) 0.0198(11) Uani 1 1 d . . .
C48 C 0.4784(4) 0.3542(4) -0.0353(4) 0.0247(12) Uani 1 1 d . . .
O1 O 0.3747(3) 0.0762(2) 0.5810(2) 0.0208(8) Uani 1 1 d . . .
O2 O 0.4301(3) 0.0665(2) 0.3780(2) 0.0201(8) Uani 1 1 d . . .
O3 O 0.3715(3) 0.2365(2) 0.4693(2) 0.0198(8) Uani 1 1 d . . .
O4 O 0.5320(3) 0.3905(2) 0.5070(2) 0.0226(8) Uani 1 1 d . . .
O5 O 0.3317(3) 0.0288(2) 0.7804(2) 0.0234(8) Uani 1 1 d . . .
O6 O 0.5069(3) 0.0066(2) 0.8452(2) 0.0228(8) Uani 1 1 d . . .
O7 O 0.8703(3) 0.2663(2) 0.7825(2) 0.0223(8) Uani 1 1 d . . .
O8 O 0.7752(3) 0.3644(2) 0.8716(2) 0.0262(9) Uani 1 1 d . . .
O9 O 0.8440(3) 0.4197(2) 0.7267(2) 0.0225(8) Uani 1 1 d . . .
O10 O 0.8851(3) 0.3185(3) 0.2213(3) 0.0373(10) Uani 1 1 d . . .
O11 O 0.9226(3) 0.3924(3) 0.3806(2) 0.0289(9) Uani 1 1 d . . .
O12 O 0.8146(3) 0.4572(3) 0.2733(3) 0.0327(9) Uani 1 1 d . . .
O13 O 0.1078(3) 0.3784(2) 0.2139(2) 0.0234(8) Uani 1 1 d . . .
O14 O 0.1294(3) 0.4489(2) 0.0299(2) 0.0269(9) Uani 1 1 d . . .
O1W O 1.0847(3) 0.4059(3) 0.8459(2) 0.0363(10) Uani 1 1 d . . .
O2W O 0.1441(4) 0.4881(3) 0.4772(3) 0.0547(12) Uani 1 1 d . . .
O3W O 0.2780(4) 0.3966(4) 0.5695(4) 0.0799(16) Uani 1 1 d . . .
O4W O 0.4536(8) 0.1206(6) 0.0153(6) 0.075(4) Uani 0.495(10) 1 d P . .
H13A H 0.0345 0.3547 0.2089 0.089 Uiso 1 1 d R . .
H13B H 0.1181 0.4412 0.2254 0.089 Uiso 1 1 d R . .
H14A H 0.1177 0.4512 -0.0269 0.089 Uiso 1 1 d R . .
H14B H 0.1492 0.5079 0.0583 0.089 Uiso 1 1 d R . .
H1WA H 1.0198 0.3636 0.8237 0.089 Uiso 1 1 d R . .
H1WB H 1.1044 0.4399 0.8030 0.089 Uiso 1 1 d R . .
H3WA H 0.2350 0.4341 0.5795 0.089 Uiso 1 1 d R . .
H3WB H 0.3364 0.4092 0.5466 0.089 Uiso 1 1 d R . .
H2WA H 0.1346 0.4780 0.4182 0.089 Uiso 1 1 d R . .
H2WB H 0.0791 0.5020 0.4781 0.089 Uiso 1 1 d R . .
H4WB H 0.4847 0.1026 -0.0275 0.089 Uiso 0.495(10) 1 d PR . .
H4WA H 0.5173 0.1590 0.0226 0.089 Uiso 0.495(10) 1 d PR . .
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O1 102.32(14) . . ?
O2 Zn1 N2 106.20(14) . . ?
O1 Zn1 N2 97.01(14) . . ?
O2 Zn1 N1 125.36(14) . . ?
O1 Zn1 N1 131.34(14) . . ?
N2 Zn1 N1 80.04(15) . . ?
O2 Zn1 O3 89.33(12) . . ?
O1 Zn1 O3 87.30(12) . . ?
N2 Zn1 O3 162.47(14) . . ?
N1 Zn1 O3 84.36(14) . . ?
O14 Zn2 O13 88.20(13) . . ?
O14 Zn2 N6 106.09(14) . . ?
O13 Zn2 N6 86.40(14) . . ?
O14 Zn2 N4 89.64(14) . . ?
O13 Zn2 N4 85.52(14) . . ?
N6 Zn2 N4 162.06(14) . . ?
O14 Zn2 N5 89.04(14) . . ?
O13 Zn2 N5 162.00(14) . . ?
N6 Zn2 N5 77.29(15) . . ?
N4 Zn2 N5 112.26(15) . . ?
O14 Zn2 N3 164.47(15) . . ?
O13 Zn2 N3 97.01(13) . . ?
N6 Zn2 N3 88.89(15) . . ?
N4 Zn2 N3 76.25(15) . . ?
N5 Zn2 N3 90.33(14) . . ?
O7 S1 O9 113.5(2) . . ?
O7 S1 O8 112.2(2) . . ?
O9 S1 O8 113.31(19) . . ?
O7 S1 C4 106.0(2) . . ?
O9 S1 C4 105.6(2) . . ?
O8 S1 C4 105.3(2) . . ?
O12 S2 O11 112.5(2) . . ?
O12 S2 O10 113.7(2) . . ?
O11 S2 O10 112.6(2) . . ?
O12 S2 C9 105.5(2) . . ?
O11 S2 C9 106.5(2) . . ?
O10 S2 C9 105.2(2) . . ?
O4 S3 O3 116.2(2) . . ?
O4 S3 C10 108.3(2) . . ?
O3 S3 C10 109.3(2) . . ?
O4 S3 C6 108.1(2) . . ?
O3 S3 C6 109.2(2) . . ?
C10 S3 C6 105.1(2) . . ?
O5 S4 O6 117.3(2) . . ?
O5 S4 C7 106.9(2) . 2_656 ?
O6 S4 C7 107.0(2) . 2_656 ?
O5 S4 C2 107.8(2) . . ?
O6 S4 C2 106.3(2) . . ?
C7 S4 C2 111.8(2) 2_656 . ?
C13 N1 C24 116.5(4) . . ?
C13 N1 Zn1 130.6(4) . . ?
C24 N1 Zn1 113.0(3) . . ?
C20 N2 C21 118.2(4) . . ?
C20 N2 Zn1 128.4(3) . . ?
C21 N2 Zn1 113.5(3) . . ?
C25 N3 C36 117.6(4) . . ?
C25 N3 Zn2 129.2(4) . . ?
C36 N3 Zn2 113.2(3) . . ?
C32 N4 C33 117.4(4) . . ?
C32 N4 Zn2 126.8(3) . . ?
C33 N4 Zn2 114.9(3) . . ?
C37 N5 C47 117.8(4) . . ?
C37 N5 Zn2 129.7(4) . . ?
C47 N5 Zn2 112.5(3) . . ?
C44 N6 C45 117.9(4) . . ?
C44 N6 Zn2 127.6(3) . . ?
C45 N6 Zn2 113.6(3) . . ?
O1 C1 C6 127.2(4) . . ?
O1 C1 C2 120.1(4) . . ?
C6 C1 C2 112.7(4) . . ?
C3 C2 C1 123.3(4) . . ?
C3 C2 S4 116.0(4) . . ?
C1 C2 S4 120.4(4) . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 S1 121.8(4) . . ?
C3 C4 S1 119.5(4) . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 123.6(4) . . ?
C5 C6 S3 114.2(3) . . ?
C1 C6 S3 122.0(4) . . ?
C8 C7 C12 122.8(4) . . ?
C8 C7 S4 113.8(3) . 2_656 ?
C12 C7 S4 122.8(3) . 2_656 ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C11 C9 C8 118.9(4) . . ?
C11 C9 S2 120.5(4) . . ?
C8 C9 S2 120.6(4) . . ?
C11 C10 C12 123.3(4) . . ?
C11 C10 S3 115.7(4) . . ?
C12 C10 S3 121.1(3) . . ?
C9 C11 C10 120.4(4) . . ?
C9 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
O2 C12 C7 121.5(4) . . ?
O2 C12 C10 125.1(4) . . ?
C7 C12 C10 113.3(4) . . ?
N1 C13 C14 123.9(5) . . ?
N1 C13 H13C 118.1 . . ?
C14 C13 H13C 118.1 . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14C 120.7 . . ?
C13 C14 H14C 120.7 . . ?
C14 C15 C23 120.2(5) . . ?
C14 C15 H15A 119.9 . . ?
C23 C15 H15A 119.9 . . ?
C17 C16 C23 120.6(5) . . ?
C17 C16 H16A 119.7 . . ?
C23 C16 H16A 119.7 . . ?
C16 C17 C22 120.6(5) . . ?
C16 C17 H17A 119.7 . . ?
C22 C17 H17A 119.7 . . ?
C19 C18 C22 119.6(5) . . ?
C19 C18 H18A 120.2 . . ?
C22 C18 H18A 120.2 . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
N2 C20 C19 122.8(5) . . ?
N2 C20 H20A 118.6 . . ?
C19 C20 H20A 118.6 . . ?
N2 C21 C22 123.0(4) . . ?
N2 C21 C24 117.7(4) . . ?
C22 C21 C24 119.4(4) . . ?
C21 C22 C18 117.1(5) . . ?
C21 C22 C17 119.4(5) . . ?
C18 C22 C17 123.5(5) . . ?
C24 C23 C15 117.1(5) . . ?
C24 C23 C16 119.7(5) . . ?
C15 C23 C16 123.2(5) . . ?
C23 C24 N1 123.8(4) . . ?
C23 C24 C21 120.4(5) . . ?
N1 C24 C21 115.8(4) . . ?
N3 C25 C26 123.7(5) . . ?
N3 C25 H25A 118.2 . . ?
C26 C25 H25A 118.2 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C26 C27 C35 119.7(5) . . ?
C26 C27 H27A 120.1 . . ?
C35 C27 H27A 120.1 . . ?
C29 C28 C35 121.1(5) . . ?
C29 C28 H28A 119.5 . . ?
C35 C28 H28A 119.5 . . ?
C28 C29 C34 121.1(5) . . ?
C28 C29 H29A 119.4 . . ?
C34 C29 H29A 119.4 . . ?
C31 C30 C34 119.1(5) . . ?
C31 C30 H30A 120.5 . . ?
C34 C30 H30A 120.5 . . ?
C30 C31 C32 119.3(5) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
N4 C32 C31 123.3(4) . . ?
N4 C32 H32A 118.4 . . ?
C31 C32 H32A 118.4 . . ?
N4 C33 C34 123.1(5) . . ?
N4 C33 C36 117.2(5) . . ?
C34 C33 C36 119.7(4) . . ?
C33 C34 C30 117.9(4) . . ?
C33 C34 C29 119.2(5) . . ?
C30 C34 C29 123.0(5) . . ?
C36 C35 C27 116.8(5) . . ?
C36 C35 C28 119.8(5) . . ?
C27 C35 C28 123.4(4) . . ?
N3 C36 C35 123.4(5) . . ?
N3 C36 C33 117.5(4) . . ?
C35 C36 C33 119.0(5) . . ?
N5 C37 C38 122.9(5) . . ?
N5 C37 H37A 118.5 . . ?
C38 C37 H37A 118.5 . . ?
C39 C38 C37 119.3(5) . . ?
C39 C38 H38A 120.4 . . ?
C37 C38 H38A 120.4 . . ?
C38 C39 C48 119.9(5) . . ?
C38 C39 H39A 120.1 . . ?
C48 C39 H39A 120.1 . . ?
C41 C40 C48 120.9(5) . . ?
C41 C40 H40A 119.6 . . ?
C48 C40 H40A 119.6 . . ?
C40 C41 C46 121.2(5) . . ?
C40 C41 H41A 119.4 . . ?
C46 C41 H41A 119.4 . . ?
C43 C42 C46 119.9(5) . . ?
C43 C42 H42A 120.1 . . ?
C46 C42 H42A 120.1 . . ?
C42 C43 C44 118.8(5) . . ?
C42 C43 H43A 120.6 . . ?
C44 C43 H43A 120.6 . . ?
N6 C44 C43 123.3(5) . . ?
N6 C44 H44A 118.3 . . ?
C43 C44 H44A 118.3 . . ?
N6 C45 C46 123.0(4) . . ?
N6 C45 C47 117.5(4) . . ?
C46 C45 C47 119.6(4) . . ?
C45 C46 C42 117.1(5) . . ?
C45 C46 C41 119.7(5) . . ?
C42 C46 C41 123.2(5) . . ?
N5 C47 C48 122.9(5) . . ?
N5 C47 C45 118.2(4) . . ?
C48 C47 C45 118.9(5) . . ?
C39 C48 C47 117.2(5) . . ?
C39 C48 C40 123.0(5) . . ?
C47 C48 C40 119.8(5) . . ?
C1 O1 Zn1 128.9(3) . . ?
C12 O2 Zn1 133.3(3) . . ?
S3 O3 Zn1 116.68(18) . . ?
Zn2 O13 H13A 111.3 . . ?
Zn2 O13 H13B 115.6 . . ?
H13A O13 H13B 101.3 . . ?
Zn2 O14 H14A 126.2 . . ?
Zn2 O14 H14B 118.5 . . ?
H14A O14 H14B 110.6 . . ?
H1WA O1W H1WB 103.4 . . ?
H2WA O2W H2WB 90.0 . . ?
H3WA O3W H3WB 130.3 . . ?
H4WB O4W H4WA 74.4 . . ?
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
Zn1 O2 1.980(3) . ?
Zn1 O1 1.986(3) . ?
Zn1 N2 2.074(4) . ?
Zn1 N1 2.099(4) . ?
Zn1 O3 2.152(3) . ?
Zn2 O14 2.082(3) . ?
Zn2 O13 2.128(3) . ?
Zn2 N6 2.158(4) . ?
Zn2 N4 2.161(4) . ?
Zn2 N5 2.183(4) . ?
Zn2 N3 2.217(4) . ?
S1 O7 1.451(3) . ?
S1 O9 1.453(3) . ?
S1 O8 1.461(3) . ?
S1 C4 1.765(5) . ?
S2 O12 1.442(3) . ?
S2 O11 1.448(4) . ?
S2 O10 1.454(4) . ?
S2 C9 1.777(5) . ?
S3 O4 1.443(3) . ?
S3 O3 1.457(3) . ?
S3 C10 1.757(5) . ?
S3 C6 1.765(5) . ?
S4 O5 1.441(3) . ?
S4 O6 1.446(3) . ?
S4 C7 1.766(5) 2_656 ?
S4 C2 1.768(4) . ?
N1 C13 1.325(6) . ?
N1 C24 1.383(6) . ?
N2 C20 1.316(6) . ?
N2 C21 1.365(6) . ?
N3 C25 1.320(6) . ?
N3 C36 1.363(6) . ?
N4 C32 1.327(6) . ?
N4 C33 1.364(6) . ?
N5 C37 1.329(6) . ?
N5 C47 1.362(6) . ?
N6 C44 1.320(6) . ?
N6 C45 1.360(6) . ?
C1 O1 1.278(5) . ?
C1 C6 1.440(6) . ?
C1 C2 1.441(6) . ?
C2 C3 1.379(7) . ?
C3 C4 1.398(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(6) . ?
C5 C6 1.389(7) . ?
C5 H5A 0.9500 . ?
C7 C8 1.392(6) . ?
C7 C12 1.428(6) . ?
C7 S4 1.766(5) 2_656 ?
C8 C9 1.384(6) . ?
C8 H8A 0.9500 . ?
C9 C11 1.384(6) . ?
C10 C11 1.390(6) . ?
C10 C12 1.437(6) . ?
C11 H11A 0.9500 . ?
C12 O2 1.297(5) . ?
C13 C14 1.403(7) . ?
C13 H13C 0.9500 . ?
C14 C15 1.360(7) . ?
C14 H14C 0.9500 . ?
C15 C23 1.412(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.361(7) . ?
C16 C23 1.439(7) . ?
C16 H16A 0.9500 . ?
C17 C22 1.444(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.360(7) . ?
C18 C22 1.411(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.406(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.398(7) . ?
C21 C24 1.447(6) . ?
C23 C24 1.379(7) . ?
C25 C26 1.410(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.361(7) . ?
C26 H26A 0.9500 . ?
C27 C35 1.425(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.336(7) . ?
C28 C35 1.430(7) . ?
C28 H28A 0.9500 . ?
C29 C34 1.445(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.365(6) . ?
C30 C34 1.411(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.405(7) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(7) . ?
C33 C36 1.448(7) . ?
C35 C36 1.401(6) . ?
C37 C38 1.397(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.367(8) . ?
C38 H38A 0.9500 . ?
C39 C48 1.398(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.341(7) . ?
C40 C48 1.430(7) . ?
C40 H40A 0.9500 . ?
C41 C46 1.425(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.368(7) . ?
C42 C46 1.405(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.400(7) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.404(7) . ?
C45 C47 1.438(7) . ?
C47 C48 1.409(7) . ?
O13 H13A 0.8864 . ?
O13 H13B 0.8370 . ?
O14 H14A 0.8357 . ?
O14 H14B 0.8394 . ?
O1W H1WA 0.8790 . ?
O1W H1WB 0.8208 . ?
O2W H2WA 0.8542 . ?
O2W H2WB 0.8996 . ?
O3W H3WA 0.8660 . ?
O3W H3WB 0.8119 . ?
O4W H4WB 0.8207 . ?
O4W H4WA 0.8198 . ?
