#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005047.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_7005047
loop_
_publ_author_name
'Lin, Hung-Chih'
'Huang, Chiung-Cheng'
'Shi, Chih-Hau'
'Liao, Yong-Hong'
'Chen, Chien-Chih'
'Lin, Ying-Chih'
'Liu, Yi-Hong'
_publ_section_title
;
 Synthesis of alkynylated photo-luminescent Zn(II) and Mg(II) Schiff
 base complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              781
_journal_page_last               791
_journal_paper_doi               10.1039/b615380a
_journal_year                    2007
_chemical_formula_sum            'C60 H74 N2 O5 S Zn'
_chemical_formula_weight         1000.64
_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                75.1070(10)
_cell_angle_beta                 84.427(2)
_cell_angle_gamma                80.851(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3969(3)
_cell_length_b                   12.1672(3)
_cell_length_c                   22.5037(7)
_cell_measurement_reflns_used    35707
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2972.18(14)
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius BV)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_method       CCD
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.094(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2834
_reflns_number_gt                5986
_reflns_number_total             10399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615380a.txt
_cod_data_source_block           ic10946
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005047
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 0.02761(5) 0.76710(6) 0.01044(3) 0.0743(4) Uani 1 1 d . . .
S1 S -0.42733(13) 0.85465(17) 0.01708(11) 0.1080(7) Uani 1 1 d . . .
O1 O 0.1454(3) 0.6732(4) -0.0269(2) 0.0866(12) Uani 1 1 d . . .
O2 O 0.1524(3) 0.8200(4) 0.0397(2) 0.0839(11) Uani 1 1 d . . .
O3 O 0.0829(4) -0.0211(4) -0.3339(2) 0.1045(14) Uani 1 1 d . . .
O4 O 0.1681(4) 1.5076(4) 0.3579(2) 0.0996(14) Uani 1 1 d . . .
N1 N -0.1025(4) 0.7159(3) -0.0208(2) 0.0638(11) Uani 1 1 d . . .
N2 N -0.0960(3) 0.8675(4) 0.0459(2) 0.0625(11) Uani 1 1 d . . .
C1 C -0.3271(5) 0.7627(5) -0.0147(3) 0.0886(19) Uani 1 1 d . . .
H1A H -0.3464 0.7140 -0.0369 0.106 Uiso 1 1 calc R . .
C2 C -0.2145(5) 0.7716(5) -0.0027(3) 0.0699(14) Uani 1 1 d . . .
C3 C -0.2098(5) 0.8527(5) 0.0324(3) 0.0732(15) Uani 1 1 d . . .
C4 C -0.3197(5) 0.9054(6) 0.0458(3) 0.0929(19) Uani 1 1 d . . .
H4A H -0.3343 0.9618 0.0678 0.111 Uiso 1 1 calc R . .
C5 C -0.0940(5) 0.6440(5) -0.0540(3) 0.0716(14) Uani 1 1 d . . .
H5A H -0.1643 0.6290 -0.0662 0.086 Uiso 1 1 calc R . .
C6 C 0.0155(5) 0.5844(5) -0.0739(3) 0.0708(14) Uani 1 1 d . . .
C7 C 0.0084(5) 0.5079(5) -0.1087(3) 0.0766(15) Uani 1 1 d . . .
H7A H -0.0664 0.4982 -0.1180 0.092 Uiso 1 1 calc R . .
C8 C 0.1090(5) 0.4440(5) -0.1305(3) 0.0773(15) Uani 1 1 d . . .
C9 C 0.2186(5) 0.4599(5) -0.1143(3) 0.0832(17) Uani 1 1 d . . .
H9A H 0.2873 0.4185 -0.1277 0.100 Uiso 1 1 calc R . .
C10 C 0.2291(5) 0.5338(5) -0.0795(3) 0.0857(17) Uani 1 1 d . . .
H10A H 0.3043 0.5398 -0.0689 0.103 Uiso 1 1 calc R . .
C11 C 0.1286(5) 0.6016(5) -0.0589(3) 0.0743(15) Uani 1 1 d . . .
C12 C -0.0796(4) 0.9382(5) 0.0768(3) 0.0690(14) Uani 1 1 d . . .
H12A H -0.1464 0.9819 0.0903 0.083 Uiso 1 1 calc R . .
C13 C 0.0345(5) 0.9543(5) 0.0921(3) 0.0683(14) Uani 1 1 d . . .
C14 C 0.0375(5) 1.0339(5) 0.1279(3) 0.0741(15) Uani 1 1 d . . .
H14A H -0.0340 1.0732 0.1398 0.089 Uiso 1 1 calc R . .
C15 C 0.1422(5) 1.0556(5) 0.1458(3) 0.0759(15) Uani 1 1 d . . .
C16 C 0.2500(5) 0.9932(5) 0.1282(3) 0.0850(17) Uani 1 1 d . . .
H16A H 0.3219 1.0046 0.1403 0.102 Uiso 1 1 calc R . .
C17 C 0.2487(5) 0.9161(6) 0.0934(3) 0.0878(18) Uani 1 1 d . . .
H17A H 0.3208 0.8766 0.0823 0.105 Uiso 1 1 calc R . .
C18 C 0.1438(5) 0.8942(5) 0.0737(3) 0.0730(15) Uani 1 1 d . . .
C19 C 0.0992(5) 0.3665(5) -0.1675(3) 0.0809(16) Uani 1 1 d . . .
C20 C 0.0929(6) 0.3002(5) -0.1977(3) 0.0832(16) Uani 1 1 d . . .
C21 C 0.0872(6) 0.2194(5) -0.2325(3) 0.0777(15) Uani 1 1 d . . .
C22 C -0.0159(6) 0.2139(5) -0.2574(3) 0.0900(18) Uani 1 1 d . . .
H22A H -0.0838 0.2642 -0.2512 0.108 Uiso 1 1 calc R . .
C23 C -0.0216(6) 0.1348(5) -0.2919(3) 0.0911(19) Uani 1 1 d . . .
H23A H -0.0924 0.1335 -0.3090 0.109 Uiso 1 1 calc R . .
C24 C 0.0775(6) 0.0589(5) -0.3006(3) 0.0828(16) Uani 1 1 d . . .
C25 C 0.1801(6) 0.0606(7) -0.2737(4) 0.106(2) Uani 1 1 d . . .
H25A H 0.2466 0.0074 -0.2781 0.127 Uiso 1 1 calc R . .
C26 C 0.1860(6) 0.1393(6) -0.2408(3) 0.097(2) Uani 1 1 d . . .
H26A H 0.2568 0.1397 -0.2235 0.116 Uiso 1 1 calc R . .
C27 C -0.0220(6) -0.0267(6) -0.3630(3) 0.0913(18) Uani 1 1 d . . .
H27A H -0.0503 0.0480 -0.3889 0.110 Uiso 1 1 calc R . .
H27B H -0.0847 -0.0502 -0.3322 0.110 Uiso 1 1 calc R . .
C28 C 0.0113(6) -0.1132(6) -0.4013(3) 0.0958(19) Uani 1 1 d . . .
H28A H 0.0749 -0.0892 -0.4315 0.115 Uiso 1 1 calc R . .
H28B H 0.0407 -0.1870 -0.3749 0.115 Uiso 1 1 calc R . .
C29 C -0.0917(6) -0.1258(6) -0.4338(3) 0.0959(19) Uani 1 1 d . . .
H29A H -0.1209 -0.0517 -0.4599 0.115 Uiso 1 1 calc R . .
H29B H -0.1552 -0.1494 -0.4034 0.115 Uiso 1 1 calc R . .
C30 C -0.0621(6) -0.2121(6) -0.4729(3) 0.0946(19) Uani 1 1 d . . .
H30A H 0.0028 -0.1893 -0.5024 0.113 Uiso 1 1 calc R . .
H30B H -0.0339 -0.2863 -0.4464 0.113 Uiso 1 1 calc R . .
C31 C -0.1639(6) -0.2261(6) -0.5077(3) 0.0963(19) Uani 1 1 d . . .
H31A H -0.2297 -0.2469 -0.4784 0.116 Uiso 1 1 calc R . .
H31B H -0.1905 -0.1526 -0.5352 0.116 Uiso 1 1 calc R . .
C32 C -0.1342(6) -0.3148(6) -0.5451(3) 0.0925(18) Uani 1 1 d . . .
H32A H -0.0715 -0.2917 -0.5760 0.111 Uiso 1 1 calc R . .
H32B H -0.1031 -0.3874 -0.5181 0.111 Uiso 1 1 calc R . .
C33 C -0.2375(6) -0.3331(6) -0.5766(3) 0.0946(19) Uani 1 1 d . . .
H33A H -0.2684 -0.2607 -0.6039 0.113 Uiso 1 1 calc R . .
H33B H -0.3002 -0.3563 -0.5458 0.113 Uiso 1 1 calc R . .
C34 C -0.2058(6) -0.4224(6) -0.6136(3) 0.0925(19) Uani 1 1 d . . .
H34A H -0.1449 -0.3976 -0.6453 0.111 Uiso 1 1 calc R . .
H34B H -0.1718 -0.4938 -0.5866 0.111 Uiso 1 1 calc R . .
C35 C -0.3072(6) -0.4454(7) -0.6435(4) 0.104(2) Uani 1 1 d . . .
H35A H -0.3388 -0.3749 -0.6720 0.125 Uiso 1 1 calc R . .
H35B H -0.3696 -0.4667 -0.6120 0.125 Uiso 1 1 calc R . .
C36 C -0.2765(6) -0.5391(7) -0.6782(4) 0.108(2) Uani 1 1 d . . .
H36A H -0.2179 -0.5153 -0.7113 0.129 Uiso 1 1 calc R . .
H36B H -0.2397 -0.6081 -0.6503 0.129 Uiso 1 1 calc R . .
C37 C -0.3792(8) -0.5682(9) -0.7048(5) 0.144(3) Uani 1 1 d . . .
H37A H -0.4141 -0.5005 -0.7342 0.173 Uiso 1 1 calc R . .
H37B H -0.4394 -0.5897 -0.6720 0.173 Uiso 1 1 calc R . .
C38 C -0.3446(10) -0.6648(9) -0.7365(5) 0.164(4) Uani 1 1 d . . .
H38A H -0.4137 -0.6800 -0.7525 0.246 Uiso 1 1 calc R . .
H38B H -0.3114 -0.7326 -0.7075 0.246 Uiso 1 1 calc R . .
H38C H -0.2865 -0.6434 -0.7696 0.246 Uiso 1 1 calc R . .
C39 C 0.1465(5) 1.1367(5) 0.1817(3) 0.0788(16) Uani 1 1 d . . .
C40 C 0.1514(6) 1.2029(5) 0.2114(3) 0.0841(17) Uani 1 1 d . . .
C41 C 0.1595(6) 1.2818(5) 0.2487(3) 0.0784(16) Uani 1 1 d . . .
C42 C 0.0612(6) 1.3529(6) 0.2630(3) 0.0889(18) Uani 1 1 d . . .
H42A H -0.0113 1.3507 0.2479 0.107 Uiso 1 1 calc R . .
C43 C 0.0665(6) 1.4267(6) 0.2986(3) 0.0928(19) Uani 1 1 d . . .
H43A H -0.0020 1.4744 0.3069 0.111 Uiso 1 1 calc R . .
C44 C 0.1714(6) 1.4320(5) 0.3227(3) 0.0818(16) Uani 1 1 d . . .
C45 C 0.2733(6) 1.3622(6) 0.3079(3) 0.0936(19) Uani 1 1 d . . .
H45A H 0.3461 1.3658 0.3222 0.112 Uiso 1 1 calc R . .
C46 C 0.2658(6) 1.2874(6) 0.2716(3) 0.097(2) Uani 1 1 d . . .
H46A H 0.3339 1.2399 0.2626 0.117 Uiso 1 1 calc R . .
C47 C 0.2732(6) 1.5189(6) 0.3841(3) 0.0913(18) Uani 1 1 d . . .
H47A H 0.3335 1.5424 0.3518 0.110 Uiso 1 1 calc R . .
H47B H 0.3047 1.4459 0.4106 0.110 Uiso 1 1 calc R . .
C48 C 0.2415(6) 1.6072(6) 0.4206(3) 0.0914(18) Uani 1 1 d . . .
H48A H 0.1805 1.5827 0.4523 0.110 Uiso 1 1 calc R . .
H48B H 0.2081 1.6788 0.3936 0.110 Uiso 1 1 calc R . .
C49 C 0.3451(6) 1.6283(6) 0.4504(3) 0.0946(19) Uani 1 1 d . . .
H49A H 0.4075 1.6495 0.4190 0.114 Uiso 1 1 calc R . .
H49B H 0.3762 1.5576 0.4789 0.114 Uiso 1 1 calc R . .
C50 C 0.3131(6) 1.7220(6) 0.4849(3) 0.0925(18) Uani 1 1 d . . .
H50A H 0.2790 1.7915 0.4566 0.111 Uiso 1 1 calc R . .
H50B H 0.2522 1.6992 0.5170 0.111 Uiso 1 1 calc R . .
C51 C 0.4158(6) 1.7491(6) 0.5141(3) 0.0944(19) Uani 1 1 d . . .
H51A H 0.4775 1.7702 0.4822 0.113 Uiso 1 1 calc R . .
H51B H 0.4487 1.6801 0.5432 0.113 Uiso 1 1 calc R . .
C52 C 0.3836(6) 1.8453(6) 0.5475(3) 0.0935(19) Uani 1 1 d . . .
H52A H 0.3501 1.9143 0.5185 0.112 Uiso 1 1 calc R . .
H52B H 0.3223 1.8240 0.5796 0.112 Uiso 1 1 calc R . .
C53 C 0.4856(6) 1.8725(6) 0.5758(3) 0.0916(18) Uani 1 1 d . . .
H53A H 0.5467 1.8947 0.5437 0.110 Uiso 1 1 calc R . .
H53B H 0.5196 1.8036 0.6047 0.110 Uiso 1 1 calc R . .
C54 C 0.4514(6) 1.9673(6) 0.6091(3) 0.097(2) Uani 1 1 d . . .
H54A H 0.3899 1.9450 0.6410 0.117 Uiso 1 1 calc R . .
H54B H 0.4175 2.0361 0.5801 0.117 Uiso 1 1 calc R . .
C55 C 0.5532(6) 1.9959(6) 0.6384(3) 0.100(2) Uani 1 1 d . . .
H55A H 0.5885 1.9263 0.6663 0.120 Uiso 1 1 calc R . .
H55B H 0.6136 2.0198 0.6062 0.120 Uiso 1 1 calc R . .
C56 C 0.5223(6) 2.0870(6) 0.6731(3) 0.100(2) Uani 1 1 d . . .
H56A H 0.4606 2.0646 0.7048 0.120 Uiso 1 1 calc R . .
H56B H 0.4897 2.1577 0.6451 0.120 Uiso 1 1 calc R . .
C57 C 0.6257(7) 2.1102(7) 0.7031(4) 0.119(3) Uani 1 1 d . . .
H57A H 0.6871 2.1337 0.6714 0.143 Uiso 1 1 calc R . .
H57B H 0.6590 2.0394 0.7308 0.143 Uiso 1 1 calc R . .
C58 C 0.5928(9) 2.2017(8) 0.7388(4) 0.147(3) Uani 1 1 d . . .
H58A H 0.6622 2.2118 0.7567 0.220 Uiso 1 1 calc R . .
H58B H 0.5332 2.1785 0.7708 0.220 Uiso 1 1 calc R . .
H58C H 0.5621 2.2729 0.7115 0.220 Uiso 1 1 calc R . .
O5 O -0.3299(8) -0.8371(7) -0.9269(4) 0.119(4) Uani 0.571(6) 1 d P . .
H5B H -0.2776 -0.8006 -0.9460 0.179 Uiso 0.571(6) 1 calc PR . .
C60 C -0.4519(10) -0.8609(12) -0.8381(6) 0.104(4) Uani 0.571(6) 1 d P . .
H60A H -0.4694 -0.8244 -0.8046 0.156 Uiso 0.571(6) 1 calc PR . .
H60B H -0.4207 -0.9402 -0.8225 0.156 Uiso 0.571(6) 1 calc PR . .
H60C H -0.5234 -0.8557 -0.8586 0.156 Uiso 0.571(6) 1 calc PR . .
C59 C -0.3638(11) -0.8037(10) -0.8817(7) 0.113(5) Uani 0.571(6) 1 d P . .
H59A H -0.3965 -0.7233 -0.8952 0.136 Uiso 0.571(6) 1 calc PR . .
H59B H -0.2944 -0.8071 -0.8592 0.136 Uiso 0.571(6) 1 calc PR . .
O6 O 0.3227(14) 0.5059(16) 0.0736(8) 0.159(7) Uani 0.429(6) 1 d P . .
H6A H 0.2719 0.5367 0.0488 0.239 Uiso 0.429(6) 1 calc PR . .
C61 C 0.388(3) 0.580(2) 0.0779(17) 0.196(14) Uani 0.429(6) 1 d P . .
H61A H 0.3649 0.6557 0.0513 0.235 Uiso 0.429(6) 1 calc PR . .
H61B H 0.4724 0.5556 0.0704 0.235 Uiso 0.429(6) 1 calc PR . .
C62 C 0.356(3) 0.576(2) 0.1422(13) 0.197(14) Uani 0.429(6) 1 d P . .
H62A H 0.3998 0.6250 0.1558 0.296 Uiso 0.429(6) 1 calc PR . .
H62B H 0.3745 0.4983 0.1662 0.296 Uiso 0.429(6) 1 calc PR . .
H62C H 0.2722 0.6009 0.1473 0.296 Uiso 0.429(6) 1 calc 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 87.82(16) . . ?
O2 Zn1 N1 178.71(17) . . ?
O1 Zn1 N1 92.81(17) . . ?
O2 Zn1 N2 93.11(17) . . ?
O1 Zn1 N2 177.81(18) . . ?
N1 Zn1 N2 86.21(18) . . ?
C4 S1 C1 93.4(3) . . ?
C11 O1 Zn1 127.5(3) . . ?
C18 O2 Zn1 127.8(3) . . ?
C24 O3 C27 118.3(5) . . ?
C44 O4 C47 120.5(5) . . ?
C5 N1 C2 121.9(5) . . ?
C5 N1 Zn1 127.1(4) . . ?
C2 N1 Zn1 111.0(3) . . ?
C12 N2 C3 123.0(5) . . ?
C12 N2 Zn1 126.6(4) . . ?
C3 N2 Zn1 110.4(4) . . ?
C2 C1 S1 109.7(5) . . ?
C1 C2 N1 130.6(5) . . ?
C1 C2 C3 113.8(5) . . ?
N1 C2 C3 115.6(5) . . ?
C4 C3 N2 131.0(6) . . ?
C4 C3 C2 112.1(5) . . ?
N2 C3 C2 116.9(5) . . ?
C3 C4 S1 111.0(5) . . ?
N1 C5 C6 125.1(5) . . ?
C7 C6 C11 120.0(5) . . ?
C7 C6 C5 117.5(5) . . ?
C11 C6 C5 122.5(5) . . ?
C6 C7 C8 122.9(5) . . ?
C9 C8 C7 116.4(6) . . ?
C9 C8 C19 121.9(6) . . ?
C7 C8 C19 121.8(6) . . ?
C10 C9 C8 122.4(6) . . ?
C9 C10 C11 121.7(6) . . ?
O1 C11 C10 118.5(5) . . ?
O1 C11 C6 124.9(5) . . ?
C10 C11 C6 116.6(5) . . ?
N2 C12 C13 124.5(5) . . ?
C14 C13 C18 118.7(5) . . ?
C14 C13 C12 117.7(5) . . ?
C18 C13 C12 123.5(5) . . ?
C15 C14 C13 122.7(5) . . ?
C14 C15 C16 117.7(5) . . ?
C14 C15 C39 123.3(6) . . ?
C16 C15 C39 119.0(6) . . ?
C17 C16 C15 120.3(6) . . ?
C16 C17 C18 123.0(6) . . ?
O2 C18 C17 118.3(5) . . ?
O2 C18 C13 124.3(5) . . ?
C17 C18 C13 117.4(5) . . ?
C20 C19 C8 178.6(7) . . ?
C19 C20 C21 178.5(7) . . ?
C22 C21 C26 117.5(6) . . ?
C22 C21 C20 121.4(6) . . ?
C26 C21 C20 121.1(6) . . ?
C21 C22 C23 121.6(6) . . ?
C24 C23 C22 119.8(6) . . ?
O3 C24 C25 115.9(6) . . ?
O3 C24 C23 125.0(6) . . ?
C25 C24 C23 119.1(6) . . ?
C26 C25 C24 121.0(6) . . ?
C25 C26 C21 121.1(6) . . ?
O3 C27 C28 107.4(5) . . ?
C29 C28 C27 111.9(6) . . ?
C28 C29 C30 113.7(6) . . ?
C31 C30 C29 115.5(6) . . ?
C32 C31 C30 114.9(6) . . ?
C33 C32 C31 114.6(6) . . ?
C32 C33 C34 113.7(5) . . ?
C35 C34 C33 114.9(6) . . ?
C34 C35 C36 114.8(6) . . ?
C37 C36 C35 115.3(7) . . ?
C36 C37 C38 113.0(8) . . ?
C40 C39 C15 179.2(7) . . ?
C39 C40 C41 178.5(7) . . ?
C42 C41 C46 117.6(6) . . ?
C42 C41 C40 120.9(6) . . ?
C46 C41 C40 121.4(6) . . ?
C43 C42 C41 121.9(6) . . ?
C42 C43 C44 121.2(6) . . ?
O4 C44 C43 117.2(6) . . ?
O4 C44 C45 124.8(6) . . ?
C43 C44 C45 118.1(6) . . ?
C46 C45 C44 119.7(6) . . ?
C41 C46 C45 121.4(6) . . ?
O4 C47 C48 108.1(5) . . ?
C47 C48 C49 113.6(6) . . ?
C48 C49 C50 113.2(6) . . ?
C51 C50 C49 115.2(6) . . ?
C50 C51 C52 114.9(6) . . ?
C53 C52 C51 114.7(6) . . ?
C52 C53 C54 113.7(5) . . ?
C53 C54 C55 114.6(6) . . ?
C56 C55 C54 116.2(6) . . ?
C55 C56 C57 114.3(6) . . ?
C56 C57 C58 113.8(7) . . ?
O5 C59 C60 119.6(10) . . ?
O6 C61 C62 96(2) . . ?
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 1.888(4) . ?
Zn1 O1 1.897(4) . ?
Zn1 N1 1.950(4) . ?
Zn1 N2 1.961(4) . ?
S1 C4 1.705(7) . ?
S1 C1 1.707(6) . ?
O1 C11 1.311(7) . ?
O2 C18 1.311(7) . ?
O3 C24 1.364(7) . ?
O3 C27 1.437(7) . ?
O4 C44 1.354(7) . ?
O4 C47 1.426(7) . ?
N1 C5 1.276(7) . ?
N1 C2 1.421(7) . ?
N2 C12 1.282(7) . ?
N2 C3 1.409(7) . ?
C1 C2 1.363(7) . ?
C2 C3 1.422(8) . ?
C3 C4 1.357(8) . ?
C5 C6 1.433(8) . ?
C6 C7 1.376(8) . ?
C6 C11 1.423(8) . ?
C7 C8 1.401(8) . ?
C8 C9 1.391(8) . ?
C8 C19 1.430(9) . ?
C9 C10 1.360(8) . ?
C10 C11 1.414(8) . ?
C12 C13 1.431(7) . ?
C13 C14 1.416(8) . ?
C13 C18 1.423(8) . ?
C14 C15 1.380(8) . ?
C15 C16 1.416(8) . ?
C15 C39 1.435(8) . ?
C16 C17 1.370(8) . ?
C17 C18 1.401(8) . ?
C19 C20 1.196(8) . ?
C20 C21 1.418(9) . ?
C21 C22 1.368(8) . ?
C21 C26 1.397(8) . ?
C22 C23 1.396(8) . ?
C23 C24 1.373(8) . ?
C24 C25 1.372(9) . ?
C25 C26 1.367(9) . ?
C27 C28 1.507(8) . ?
C28 C29 1.488(9) . ?
C29 C30 1.516(9) . ?
C30 C31 1.515(9) . ?
C31 C32 1.510(8) . ?
C32 C33 1.506(8) . ?
C33 C34 1.512(8) . ?
C34 C35 1.488(9) . ?
C35 C36 1.519(9) . ?
C36 C37 1.494(10) . ?
C37 C38 1.510(12) . ?
C39 C40 1.183(8) . ?
C40 C41 1.446(9) . ?
C41 C42 1.368(8) . ?
C41 C46 1.381(8) . ?
C42 C43 1.360(8) . ?
C43 C44 1.377(8) . ?
C44 C45 1.393(9) . ?
C45 C46 1.387(9) . ?
C47 C48 1.493(8) . ?
C48 C49 1.500(8) . ?
C49 C50 1.516(8) . ?
C50 C51 1.514(8) . ?
C51 C52 1.527(8) . ?
C52 C53 1.498(8) . ?
C53 C54 1.513(9) . ?
C54 C55 1.516(9) . ?
C55 C56 1.494(9) . ?
C56 C57 1.510(9) . ?
C57 C58 1.516(11) . ?
O5 C59 1.199(14) . ?
C60 C59 1.461(15) . ?
O6 C61 1.29(3) . ?
C61 C62 1.45(4) . ?
