#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:48:32 +0300 (Fri, 06 May 2016) $
#$Revision: 182641 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224587.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_7224587
loop_
_publ_author_name
'Ju, Huiyeong'
'Lee, Eunji'
'Kim, Seulgi'
'Park, In-Hyeok'
'Lee, Joon-Hwa'
'Lee, Shim Sung'
_publ_section_title
;
 Cation-directed assembly of polyrotaxane and polycatenane
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2621
_journal_paper_doi               10.1039/C6CE00551A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C56 H48 N8 O12 S2 Zn2, 2(C3 H7 N O)'
_chemical_formula_sum            'C62 H62 N10 O14 S2 Zn2'
_chemical_formula_weight         1366.08
_chemical_name_systematic        2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-28 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.856(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.233(6)
_cell_length_b                   11.4571(17)
_cell_length_c                   25.455(4)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.21
_cell_volume                     11947(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1224
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53855
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.8034
_exptl_absorpt_correction_T_min  0.7910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         4.457
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         9977
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1102P)²+417.2373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2781
_refine_ls_wR_factor_ref         0.3087
_reflns_number_gt                6460
_reflns_number_total             9977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00551a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224586--7224587.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7224587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.0000 0.73920(16) 0.2500 0.0255(5) Uani 1 2 d S
Zn2 Zn 0.23134(3) 0.04570(10) 0.24984(5) 0.0161(3) Uani 1 1 d .
Zn3 Zn 0.0000 -0.63496(14) 0.2500 0.0142(4) Uani 1 2 d S
S1 S 0.05801(8) 0.4189(3) 0.01218(13) 0.0355(8) Uani 1 1 d .
S2 S 0.18607(8) -0.3215(3) 0.49064(12) 0.0405(9) Uani 1 1 d .
O1 O 0.01357(19) 0.6453(6) 0.2031(3) 0.0272(18) Uani 1 1 d .
O2 O 0.0378(2) 0.8002(7) 0.1902(4) 0.034(2) Uani 1 1 d .
O3 O 0.0664(3) 0.5005(8) -0.0206(4) 0.054(3) Uani 1 1 d .
O4 O 0.0323(2) 0.3339(9) -0.0196(4) 0.052(3) Uani 1 1 d .
O5 O 0.17427(19) 0.0359(7) 0.1815(3) 0.0314(19) Uani 1 1 d .
O6 O 0.2049(2) 0.1938(7) 0.2059(3) 0.0297(18) Uani 1 1 d .
O7 O 0.2097(2) 0.0591(6) 0.3172(3) 0.0295(18) Uani 1 1 d .
O8 O 0.22822(19) -0.0984(7) 0.2942(3) 0.0287(18) Uani 1 1 d .
O9 O 0.2115(2) -0.4071(8) 0.5223(4) 0.048(2) Uani 1 1 d U
O10 O 0.1781(3) -0.2394(10) 0.5238(4) 0.063(3) Uani 1 1 d .
O11 O 0.03859(18) -0.5369(7) 0.2991(3) 0.0270(18) Uani 1 1 d .
O12 O 0.0685(2) -0.6957(7) 0.3088(4) 0.037(2) Uani 1 1 d .
O13 O 0.0961(4) 0.9545(16) 0.1749(8) 0.160(9) Uani 1 1 d .
O14 O 0.1315(5) 0.1248(15) 0.3184(9) 0.136(7) Uani 1 1 d .
N1 N 0.2241(2) 1.3936(8) 0.6852(4) 0.022(2) Uani 1 1 d .
N2 N 0.1448(3) 1.2126(9) 0.5495(4) 0.044(3) Uani 1 1 d .
N3 N 0.1003(3) 1.0626(9) 0.4551(4) 0.040(3) Uani 1 1 d .
N4 N 0.0333(2) 0.8418(8) 0.3170(4) 0.028(2) Uani 1 1 d .
N5 N 0.2407(2) -0.0147(7) 0.1844(4) 0.022(2) Uani 1 1 d .
N6 N 0.2492(2) -0.1857(8) 0.0469(4) 0.030(2) Uani 1 1 d .
N7 N -0.0045(3) -0.9447(9) 0.0455(4) 0.041(3) Uani 1 1 d .
N8 N -0.0017(2) -0.7389(8) 0.1831(4) 0.024(2) Uani 1 1 d .
N9 N 0.1179(3) 0.8094(13) 0.2431(5) 0.063(4) Uani 1 1 d .
N10 N 0.1245(3) 0.2837(12) 0.2589(6) 0.054(3) Uani 1 1 d .
C1 C 0.2111(3) 1.2996(10) 0.6966(4) 0.024(3) Uani 1 1 d .
H1A H 0.2210 1.2729 0.7373 0.028 Uiso 1 1 calc R
C2 C 0.1844(3) 1.2389(10) 0.6536(5) 0.028(3) Uani 1 1 d .
H2A H 0.1761 1.1738 0.6648 0.034 Uiso 1 1 calc R
C3 C 0.1698(3) 1.2745(10) 0.5937(5) 0.028(3) Uani 1 1 d .
C4 C 0.1825(3) 1.3754(10) 0.5816(5) 0.026(3) Uani 1 1 d .
H4A H 0.1723 1.4072 0.5419 0.031 Uiso 1 1 calc R
C5 C 0.2094(3) 1.4273(10) 0.6270(4) 0.023(2) Uani 1 1 d .
H5A H 0.2185 1.4917 0.6169 0.028 Uiso 1 1 calc R
C6 C 0.1261(4) 1.2556(11) 0.4866(5) 0.049(4) Uani 1 1 d .
H6A H 0.1394 1.3130 0.4792 0.059 Uiso 1 1 calc R
H6B H 0.1061 1.2954 0.4805 0.059 Uiso 1 1 calc R
C7 C 0.1279(4) 1.1197(13) 0.5613(6) 0.056(4) Uani 1 1 d .
H7A H 0.1082 1.1525 0.5604 0.067 Uiso 1 1 calc R
H7B H 0.1423 1.0886 0.6025 0.067 Uiso 1 1 calc R
C8 C 0.1179(4) 1.0237(11) 0.5178(5) 0.046(4) Uani 1 1 d .
H8A H 0.1376 0.9803 0.5247 0.055 Uiso 1 1 calc R
H8B H 0.1040 0.9693 0.5250 0.055 Uiso 1 1 calc R
C9 C 0.1169(3) 1.1576(12) 0.4425(6) 0.048(4) Uani 1 1 d .
H9A H 0.1024 1.1875 0.4011 0.057 Uiso 1 1 calc R
H9B H 0.1369 1.1264 0.4441 0.057 Uiso 1 1 calc R
C10 C 0.0795(3) 0.9910(10) 0.4102(5) 0.030(3) Uani 1 1 d .
C11 C 0.0650(3) 0.8927(10) 0.4217(5) 0.026(3) Uani 1 1 d .
H11A H 0.0713 0.8736 0.4623 0.031 Uiso 1 1 calc R
C12 C 0.0422(2) 0.8242(10) 0.3754(5) 0.024(2) Uani 1 1 d .
H12A H 0.0324 0.7618 0.3853 0.029 Uiso 1 1 calc R
C13 C 0.0474(3) 0.9342(10) 0.3058(5) 0.033(3) Uani 1 1 d .
H13A H 0.0416 0.9492 0.2649 0.040 Uiso 1 1 calc R
C14 C 0.0694(3) 1.0073(11) 0.3494(5) 0.036(3) Uani 1 1 d .
H14A H 0.0779 1.0709 0.3378 0.043 Uiso 1 1 calc R
C15 C 0.0299(3) 0.6978(10) 0.1832(5) 0.024(3) Uani 1 1 d .
C16 C 0.0373(3) 0.6254(9) 0.1410(4) 0.023(2) Uani 1 1 d .
C17 C 0.0242(3) 0.5149(9) 0.1221(5) 0.027(3) Uani 1 1 d .
H17A H 0.0111 0.4823 0.1371 0.033 Uiso 1 1 calc R
C18 C 0.0297(3) 0.4505(11) 0.0816(6) 0.037(3) Uani 1 1 d .
H18A H 0.0200 0.3760 0.0676 0.045 Uiso 1 1 calc R
C19 C 0.0497(3) 0.4992(10) 0.0627(5) 0.029(3) Uani 1 1 d .
C20 C 0.0638(3) 0.6078(10) 0.0812(5) 0.030(3) Uani 1 1 d .
H20A H 0.0778 0.6379 0.0677 0.036 Uiso 1 1 calc R
C21 C 0.0570(3) 0.6735(10) 0.1205(5) 0.031(3) Uani 1 1 d .
H21A H 0.0657 0.7498 0.1327 0.037 Uiso 1 1 calc R
C22 C 0.0935(3) 0.3403(11) 0.0610(5) 0.032(3) Uani 1 1 d .
C23 C 0.0902(3) 0.2349(10) 0.0843(5) 0.031(3) Uani 1 1 d .
H23A H 0.0692 0.2071 0.0744 0.038 Uiso 1 1 calc R
C24 C 0.1178(3) 0.1706(10) 0.1220(5) 0.028(3) Uani 1 1 d .
H24A H 0.1159 0.0965 0.1367 0.034 Uiso 1 1 calc R
C25 C 0.1481(3) 0.2155(9) 0.1378(5) 0.023(2) Uani 1 1 d .
C26 C 0.1510(3) 0.3220(10) 0.1159(5) 0.032(3) Uani 1 1 d .
H26A H 0.1721 0.3522 0.1278 0.038 Uiso 1 1 calc R
C27 C 0.1232(3) 0.3864(11) 0.0764(5) 0.032(3) Uani 1 1 d .
H27A H 0.1251 0.4596 0.0608 0.038 Uiso 1 1 calc R
C28 C 0.1777(3) 0.1442(10) 0.1779(5) 0.030(3) Uani 1 1 d .
C29 C 0.2592(3) -0.1091(9) 0.1954(5) 0.024(2) Uani 1 1 d .
H29A H 0.2712 -0.1365 0.2360 0.028 Uiso 1 1 calc R
C30 C 0.2619(3) -0.1688(10) 0.1519(5) 0.027(3) Uani 1 1 d .
H30A H 0.2750 -0.2373 0.1626 0.033 Uiso 1 1 calc R
C31 C 0.2459(3) -0.1313(10) 0.0919(5) 0.025(3) Uani 1 1 d .
C32 C 0.2278(3) -0.0264(9) 0.0810(5) 0.025(3) Uani 1 1 d .
H32A H 0.2173 0.0077 0.0418 0.030 Uiso 1 1 calc R
C33 C 0.2254(3) 0.0251(10) 0.1268(5) 0.025(3) Uani 1 1 d .
H33A H 0.2123 0.0932 0.1177 0.030 Uiso 1 1 calc R
C34 C 0.2301(4) -0.1494(13) -0.0152(6) 0.062(5) Uani 1 1 d .
H34A H 0.2291 -0.0631 -0.0168 0.075 Uiso 1 1 calc R
H34B H 0.2076 -0.1793 -0.0320 0.075 Uiso 1 1 calc R
C35 C 0.2567(5) -0.3098(13) 0.0520(6) 0.077(6) Uani 1 1 d .
H35A H 0.2725 -0.3277 0.0949 0.093 Uiso 1 1 calc R
H35B H 0.2364 -0.3539 0.0409 0.093 Uiso 1 1 calc R
C36 C 0.2155(3) -0.0465(10) 0.3216(5) 0.026(3) Uani 1 1 d .
C37 C 0.2076(3) -0.1197(10) 0.3623(4) 0.024(3) Uani 1 1 d .
C38 C 0.1867(3) -0.0723(10) 0.3802(5) 0.030(3) Uani 1 1 d .
H38A H 0.1770 0.0021 0.3658 0.036 Uiso 1 1 calc R
C39 C 0.1802(3) -0.1354(11) 0.4197(5) 0.032(3) Uani 1 1 d .
H39A H 0.1657 -0.1051 0.4321 0.039 Uiso 1 1 calc R
C40 C 0.1951(3) -0.2439(11) 0.4412(4) 0.028(3) Uani 1 1 d .
C41 C 0.2156(3) -0.2892(10) 0.4234(5) 0.035(3) Uani 1 1 d .
H41A H 0.2258 -0.3624 0.4388 0.042 Uiso 1 1 calc R
C42 C 0.2217(3) -0.2282(10) 0.3825(5) 0.028(3) Uani 1 1 d .
H42A H 0.2353 -0.2610 0.3688 0.033 Uiso 1 1 calc R
C43 C 0.1503(3) -0.4003(11) 0.4413(4) 0.028(3) Uani 1 1 d .
C44 C 0.1205(3) -0.3555(11) 0.4256(5) 0.036(3) Uani 1 1 d .
H44A H 0.1187 -0.2831 0.4419 0.044 Uiso 1 1 calc R
C45 C 0.0928(3) -0.4163(11) 0.3856(5) 0.034(3) Uani 1 1 d .
H45A H 0.0719 -0.3851 0.3744 0.040 Uiso 1 1 calc R
C46 C 0.0951(3) -0.5213(9) 0.3619(4) 0.021(2) Uani 1 1 d .
C47 C 0.1262(3) -0.5653(10) 0.3788(5) 0.035(3) Uani 1 1 d .
H47A H 0.1280 -0.6378 0.3626 0.042 Uiso 1 1 calc R
C48 C 0.1536(3) -0.5070(10) 0.4176(5) 0.029(3) Uani 1 1 d .
H48A H 0.1746 -0.5373 0.4286 0.035 Uiso 1 1 calc R
C49 C 0.0656(3) -0.5920(11) 0.3202(5) 0.028(3) Uani 1 1 d .
C50 C 0.0174(3) -0.8308(9) 0.1953(5) 0.028(3) Uani 1 1 d .
H50A H 0.0326 -0.8475 0.2365 0.033 Uiso 1 1 calc R
C51 C 0.0167(3) -0.9038(11) 0.1517(5) 0.034(3) Uani 1 1 d .
H51A H 0.0306 -0.9699 0.1639 0.041 Uiso 1 1 calc R
C52 C -0.0042(3) -0.8831(10) 0.0901(5) 0.027(3) Uani 1 1 d .
C53 C -0.0246(3) -0.7848(10) 0.0782(5) 0.028(3) Uani 1 1 d .
H53A H -0.0400 -0.7652 0.0375 0.034 Uiso 1 1 calc R
C54 C -0.0226(3) -0.7165(10) 0.1250(4) 0.023(2) Uani 1 1 d .
H54A H -0.0367 -0.6512 0.1151 0.027 Uiso 1 1 calc R
C55 C 0.0115(4) -1.0617(11) 0.0567(5) 0.043(4) Uani 1 1 d .
H55A H 0.0284 -1.0689 0.0999 0.052 Uiso 1 1 calc R
H55B H -0.0049 -1.1238 0.0471 0.052 Uiso 1 1 calc R
C56 C -0.0267(4) -0.9242(12) -0.0186(5) 0.045(4) Uani 1 1 d .
H56A H -0.0355 -0.8440 -0.0238 0.054 Uiso 1 1 calc R
H56B H -0.0453 -0.9790 -0.0328 0.054 Uiso 1 1 calc R
C57 C 0.1165(4) 0.7413(16) 0.2884(7) 0.076(6) Uani 1 1 d .
H57A H 0.1027 0.7808 0.3016 0.114 Uiso 1 1 calc R
H57B H 0.1385 0.7316 0.3231 0.114 Uiso 1 1 calc R
H57C H 0.1072 0.6645 0.2717 0.114 Uiso 1 1 calc R
C58 C 0.1372(5) 0.767(3) 0.2171(9) 0.143(13) Uani 1 1 d .
H58A H 0.1361 0.8232 0.1872 0.215 Uiso 1 1 calc R
H58B H 0.1285 0.6916 0.1973 0.215 Uiso 1 1 calc R
H58C H 0.1599 0.7573 0.2492 0.215 Uiso 1 1 calc R
C59 C 0.1004(5) 0.9065(18) 0.2195(10) 0.092(7) Uani 1 1 d .
H59A H 0.0904 0.9401 0.2404 0.110 Uiso 1 1 calc R
C60 C 0.1013(5) 0.3658(17) 0.2146(7) 0.093(7) Uani 1 1 d .
H60A H 0.0790 0.3363 0.1990 0.140 Uiso 1 1 calc R
H60B H 0.1057 0.3746 0.1811 0.140 Uiso 1 1 calc R
H60C H 0.1035 0.4417 0.2341 0.140 Uiso 1 1 calc R
C61 C 0.1574(5) 0.304(3) 0.2864(8) 0.120(10) Uani 1 1 d .
H61A H 0.1691 0.2389 0.3137 0.180 Uiso 1 1 calc R
H61B H 0.1626 0.3766 0.3096 0.180 Uiso 1 1 calc R
H61C H 0.1639 0.3103 0.2555 0.180 Uiso 1 1 calc R
C62 C 0.1130(6) 0.1850(19) 0.2747(10) 0.084(6) Uani 1 1 d .
H62A H 0.0906 0.1643 0.2514 0.101 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'
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
O1 Zn1 O1 112.5(4) . 2
O1 Zn1 N4 119.0(3) . .
O1 Zn1 N4 99.2(3) 2 .
O1 Zn1 N4 99.2(3) . 2
O1 Zn1 N4 119.0(3) 2 2
N4 Zn1 N4 108.9(5) . 2
N5 Zn2 N1 102.8(3) . 7_566
N5 Zn2 O8 106.3(3) . .
N1 Zn2 O8 99.0(3) 7_566 .
N5 Zn2 O6 98.8(3) . .
N1 Zn2 O6 105.0(3) 7_566 .
O8 Zn2 O6 140.2(3) . .
N5 Zn2 O5 90.7(3) . .
N1 Zn2 O5 160.8(3) 7_566 .
O8 Zn2 O5 89.9(3) . .
O6 Zn2 O5 58.9(3) . .
N5 Zn2 O7 161.0(3) . .
N1 Zn2 O7 91.9(3) 7_566 .
O8 Zn2 O7 58.9(3) . .
O6 Zn2 O7 88.7(3) . .
O5 Zn2 O7 78.2(3) . .
N5 Zn2 C36 135.2(4) . .
N1 Zn2 C36 96.5(3) 7_566 .
O8 Zn2 C36 30.1(3) . .
O6 Zn2 C36 114.6(4) . .
O5 Zn2 C36 82.7(3) . .
O7 Zn2 C36 28.9(3) . .
N5 Zn2 C28 96.1(3) . .
N1 Zn2 C28 133.5(4) 7_566 .
O8 Zn2 C28 115.9(4) . .
O6 Zn2 C28 29.4(3) . .
O5 Zn2 C28 29.5(3) . .
O7 Zn2 C28 81.9(3) . .
C36 Zn2 C28 99.1(4) . .
O11 Zn3 O11 110.4(5) 2 .
O11 Zn3 N8 120.0(3) 2 2
O11 Zn3 N8 99.4(3) . 2
O11 Zn3 N8 99.4(3) 2 .
O11 Zn3 N8 120.0(3) . .
N8 Zn3 N8 108.9(5) 2 .
O3 S1 O4 120.8(6) . .
O3 S1 C22 107.6(6) . .
O4 S1 C22 106.9(6) . .
O3 S1 C19 108.0(5) . .
O4 S1 C19 109.0(6) . .
C22 S1 C19 103.2(5) . .
O10 S2 O9 120.4(6) . .
O10 S2 C40 108.6(6) . .
O9 S2 C40 108.1(6) . .
O10 S2 C43 108.3(6) . .
O9 S2 C43 106.5(6) . .
C40 S2 C43 103.7(5) . .
C15 O1 Zn1 115.9(7) . .
C28 O5 Zn2 82.4(7) . .
C28 O6 Zn2 96.2(7) . .
C36 O7 Zn2 81.2(6) . .
C36 O8 Zn2 96.2(7) . .
C49 O11 Zn3 113.6(7) . .
C1 N1 C5 115.4(9) . .
C1 N1 Zn2 119.8(7) . 7_566
C5 N1 Zn2 123.5(7) . 7_566
C3 N2 C7 123.6(10) . .
C3 N2 C6 121.9(10) . .
C7 N2 C6 112.1(10) . .
C10 N3 C8 121.4(10) . .
C10 N3 C9 120.4(9) . .
C8 N3 C9 112.9(10) . .
C12 N4 C13 115.7(10) . .
C12 N4 Zn1 122.0(7) . .
C13 N4 Zn1 122.3(7) . .
C29 N5 C33 116.3(9) . .
C29 N5 Zn2 119.3(7) . .
C33 N5 Zn2 123.8(7) . .
C31 N6 C34 120.9(9) . .
C31 N6 C35 119.2(9) . .
C34 N6 C35 111.9(10) . .
C52 N7 C56 124.5(10) . .
C52 N7 C55 121.6(9) . .
C56 N7 C55 111.8(9) . .
C50 N8 C54 117.2(9) . .
C50 N8 Zn3 122.0(7) . .
C54 N8 Zn3 120.8(7) . .
C59 N9 C57 123.5(17) . .
C59 N9 C58 117.6(18) . .
C57 N9 C58 118.7(18) . .
C61 N10 C62 119.7(18) . .
C61 N10 C60 120.9(18) . .
C62 N10 C60 119.4(16) . .
N1 C1 C2 124.8(9) . .
C1 C2 C3 118.9(10) . .
N2 C3 C2 120.6(10) . .
N2 C3 C4 122.6(10) . .
C2 C3 C4 116.7(10) . .
C5 C4 C3 119.7(10) . .
N1 C5 C4 124.3(10) . .
N2 C6 C9 111.0(11) . .
N2 C7 C8 113.3(12) . .
N3 C8 C7 113.2(11) . .
N3 C9 C6 112.3(11) . .
N3 C10 C14 124.4(10) . .
N3 C10 C11 121.9(10) . .
C14 C10 C11 113.7(10) . .
C12 C11 C10 121.8(10) . .
N4 C12 C11 122.8(10) . .
N4 C13 C14 124.2(10) . .
C13 C14 C10 121.7(11) . .
O2 C15 O1 127.0(10) . .
O2 C15 C16 117.7(10) . .
O1 C15 C16 115.0(10) . .
C21 C16 C17 120.0(10) . .
C21 C16 C15 118.7(10) . .
C17 C16 C15 121.3(9) . .
C16 C17 C18 121.6(10) . .
C19 C18 C17 117.3(11) . .
C18 C19 C20 123.0(11) . .
C18 C19 S1 118.8(9) . .
C20 C19 S1 118.3(9) . .
C19 C20 C21 119.0(11) . .
C16 C21 C20 119.1(11) . .
C27 C22 C23 122.3(11) . .
C27 C22 S1 119.2(9) . .
C23 C22 S1 118.5(10) . .
C22 C23 C24 119.4(12) . .
C25 C24 C23 119.1(11) . .
C26 C25 C24 120.6(10) . .
C26 C25 C28 120.8(11) . .
C24 C25 C28 118.5(10) . .
C25 C26 C27 120.8(11) . .
C22 C27 C26 117.6(11) . .
O6 C28 O5 122.5(11) . .
O6 C28 C25 119.0(10) . .
O5 C28 C25 118.5(11) . .
O6 C28 Zn2 54.4(6) . .
O5 C28 Zn2 68.1(6) . .
C25 C28 Zn2 173.4(9) . .
N5 C29 C30 123.7(10) . .
C29 C30 C31 121.2(10) . .
N6 C31 C30 123.2(10) . .
N6 C31 C32 121.8(9) . .
C30 C31 C32 114.9(9) . .
C33 C32 C31 119.9(10) . .
N5 C33 C32 123.8(10) . .
N6 C34 C35 112.6(12) . 7_545
C34 C35 N6 115.0(13) 7_545 .
O7 C36 O8 123.6(10) . .
O7 C36 C37 119.1(10) . .
O8 C36 C37 117.3(10) . .
O7 C36 Zn2 69.9(6) . .
O8 C36 Zn2 53.7(5) . .
C37 C36 Zn2 171.0(9) . .
C42 C37 C38 121.1(10) . .
C42 C37 C36 121.2(10) . .
C38 C37 C36 117.7(10) . .
C39 C38 C37 118.9(11) . .
C38 C39 C40 119.5(11) . .
C41 C40 C39 120.9(10) . .
C41 C40 S2 120.9(10) . .
C39 C40 S2 118.2(9) . .
C40 C41 C42 120.1(11) . .
C37 C42 C41 119.4(11) . .
C44 C43 C48 121.5(11) . .
C44 C43 S2 120.0(10) . .
C48 C43 S2 118.5(9) . .
C43 C44 C45 119.3(12) . .
C46 C45 C44 120.8(11) . .
C45 C46 C47 118.7(10) . .
C45 C46 C49 122.4(11) . .
C47 C46 C49 118.9(10) . .
C48 C47 C46 121.5(11) . .
C47 C48 C43 118.2(12) . .
O12 C49 O11 125.1(11) . .
O12 C49 C46 120.6(11) . .
O11 C49 C46 114.3(10) . .
N8 C50 C51 123.8(10) . .
C50 C51 C52 121.6(11) . .
N7 C52 C51 124.9(11) . .
N7 C52 C53 121.6(10) . .
C51 C52 C53 113.5(10) . .
C54 C53 C52 121.2(10) . .
N8 C54 C53 122.7(10) . .
C56 C55 N7 109.8(10) 5_535 .
N7 C56 C55 113.9(11) . 5_535
O13 C59 N9 126(3) . .
O14 C62 N10 121(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.937(7) .
Zn1 O1 1.937(7) 2
Zn1 N4 2.023(9) .
Zn1 N4 2.023(9) 2
Zn2 N5 2.044(8) .
Zn2 N1 2.044(9) 7_566
Zn2 O8 2.047(7) .
Zn2 O6 2.074(8) .
Zn2 O5 2.374(8) .
Zn2 O7 2.398(7) .
Zn2 C36 2.524(10) .
Zn2 C28 2.536(12) .
Zn3 O11 1.970(7) 2
Zn3 O11 1.970(7) .
Zn3 N8 2.047(8) 2
Zn3 N8 2.047(8) .
S1 O3 1.435(10) .
S1 O4 1.451(10) .
S1 C22 1.758(12) .
S1 C19 1.777(12) .
S2 O10 1.433(11) .
S2 O9 1.445(10) .
S2 C40 1.759(10) .
S2 C43 1.771(11) .
O1 C15 1.267(13) .
O2 C15 1.216(13) .
O5 C28 1.260(14) .
O6 C28 1.254(14) .
O7 C36 1.233(13) .
O8 C36 1.273(13) .
O11 C49 1.280(14) .
O12 C49 1.246(14) .
O13 C59 1.19(2) .
O14 C62 1.23(2) .
N1 C1 1.342(13) .
N1 C5 1.344(12) .
N1 Zn2 2.044(9) 7_566
N2 C3 1.357(15) .
N2 C7 1.450(16) .
N2 C6 1.476(15) .
N3 C10 1.351(14) .
N3 C8 1.454(14) .
N3 C9 1.470(14) .
N4 C12 1.345(13) .
N4 C13 1.354(14) .
N5 C29 1.330(13) .
N5 C33 1.351(13) .
N6 C31 1.380(13) .
N6 C34 1.436(15) .
N6 C35 1.455(16) .
N7 C52 1.329(14) .
N7 C56 1.454(14) .
N7 C55 1.495(14) .
N8 C50 1.319(14) .
N8 C54 1.333(13) .
N9 C59 1.34(2) .
N9 C57 1.422(18) .
N9 C58 1.45(2) .
N10 C61 1.37(2) .
N10 C62 1.40(2) .
N10 C60 1.46(2) .
C1 C2 1.377(15) .
C2 C3 1.386(14) .
C3 C4 1.406(15) .
C4 C5 1.357(15) .
C6 C9 1.491(18) .
C7 C8 1.462(18) .
C10 C14 1.386(15) .
C10 C11 1.421(15) .
C11 C12 1.378(15) .
C13 C14 1.365(16) .
C15 C16 1.530(14) .
C16 C21 1.385(15) .
C16 C17 1.388(15) .
C17 C18 1.392(15) .
C18 C19 1.376(16) .
C19 C20 1.377(17) .
C20 C21 1.410(15) .
C22 C27 1.364(17) .
C22 C23 1.387(17) .
C23 C24 1.385(16) .
C24 C25 1.379(16) .
C25 C26 1.376(15) .
C25 C28 1.497(16) .
C26 C27 1.401(16) .
C29 C30 1.362(14) .
C30 C31 1.392(14) .
C31 C32 1.421(15) .
C32 C33 1.358(14) .
C34 C35 1.439(19) 7_545
C35 C34 1.438(19) 7_545
C36 C37 1.515(14) .
C37 C42 1.382(16) .
C37 C38 1.390(16) .
C38 C39 1.393(15) .
C39 C40 1.400(17) .
C40 C41 1.357(17) .
C41 C42 1.397(15) .
C43 C44 1.357(17) .
C43 C48 1.405(17) .
C44 C45 1.381(17) .
C45 C46 1.375(16) .
C46 C47 1.401(17) .
C46 C49 1.500(16) .
C47 C48 1.353(16) .
C50 C51 1.375(15) .
C51 C52 1.396(15) .
C52 C53 1.415(16) .
C53 C54 1.387(14) .
C55 C56 1.474(17) 5_535
C56 C55 1.474(17) 5_535
