#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:20:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000860.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_7000860
loop_
_publ_author_name
'Singh, W. Marjit'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Coordination polymers of zinc with
 2,2′-(2,3-bis-phenylsulfanylnaphthalene-1,4-yloxy)diacetic acid
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2352
_journal_page_last               2358
_journal_paper_doi               10.1039/b819012g
_journal_year                    2009
_chemical_formula_sum            'C58 H52 N2 O16 S4 Zn2'
_chemical_formula_weight         1292.00
_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                94.935(8)
_cell_angle_beta                 96.422(8)
_cell_angle_gamma                99.363(10)
_cell_formula_units_Z            2
_cell_length_a                   10.329(5)
_cell_length_b                   15.393(7)
_cell_length_c                   18.958(9)
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      4.04
_cell_volume                     2939(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17239
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.892
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         10504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1031P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                5478
_reflns_number_total             10504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819012g.txt
_cod_data_source_block           2tpznpyra
_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               7000860
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 1.04922(8) 0.67957(5) 0.20856(4) 0.0389(2) Uani 1 1 d . . .
Zn2 Zn 1.02516(7) 0.83391(5) 0.31326(4) 0.0364(2) Uani 1 1 d . . .
S1 S 0.43430(17) 0.95034(13) -0.10382(10) 0.0459(5) Uani 1 1 d . . .
S2 S 0.47509(17) 0.81738(13) 0.01804(9) 0.0451(5) Uani 1 1 d . . .
S3 S 1.58729(18) 0.66517(14) 0.52511(11) 0.0532(5) Uani 1 1 d . . .
S4 S 1.54642(18) 0.51622(12) 0.63295(10) 0.0453(5) Uani 1 1 d . . .
O1 O 0.6826(4) 0.9972(3) -0.1766(2) 0.0410(11) Uani 1 1 d . . .
O2 O 0.7550(5) 0.7896(3) 0.0468(2) 0.0402(11) Uani 1 1 d . . .
O3 O 0.8883(5) 0.8475(4) 0.2294(3) 0.0567(14) Uani 1 1 d . . .
O4 O 0.9112(5) 0.7368(4) 0.1505(3) 0.0555(13) Uani 1 1 d . . .
O6 O 0.8876(5) 0.7390(4) 0.3441(3) 0.0609(15) Uani 1 1 d . . .
O7 O 0.9023(5) 0.6258(3) 0.2640(3) 0.0572(14) Uani 1 1 d . . .
O9 O 1.1686(5) 0.7813(3) 0.3683(3) 0.0510(13) Uani 1 1 d . . .
O8 O 1.1825(5) 0.6660(4) 0.2923(3) 0.0591(14) Uani 1 1 d . . .
O11 O 1.3272(5) 0.7243(3) 0.4732(2) 0.0432(11) Uani 1 1 d . . .
O12 O 1.2750(5) 0.4853(3) 0.6776(2) 0.0484(12) Uani 1 1 d . . .
O10 O 1.0130(5) 0.9447(3) 0.3727(2) 0.0463(12) Uani 1 1 d . . .
N1 N 1.0305(7) 1.0948(4) 0.3767(3) 0.0524(16) Uani 1 1 d . . .
C3 C 0.6964(6) 0.9457(4) -0.1202(3) 0.0313(14) Uani 1 1 d . . .
C4 C 0.8236(6) 0.9239(4) -0.1009(3) 0.0339(15) Uani 1 1 d . . .
C5 C 0.9316(7) 0.9531(5) -0.1390(4) 0.0459(18) Uani 1 1 d . . .
H5 H 0.9203 0.9874 -0.1765 0.055 Uiso 1 1 calc R . .
C6 C 1.0532(7) 0.9298(5) -0.1194(4) 0.056(2) Uani 1 1 d . . .
H6 H 1.1226 0.9462 -0.1455 0.067 Uiso 1 1 calc R . .
C7 C 1.0736(7) 0.8824(5) -0.0615(4) 0.054(2) Uani 1 1 d . . .
H7 H 1.1574 0.8697 -0.0483 0.065 Uiso 1 1 calc R . .
C8 C 0.9725(7) 0.8538(5) -0.0233(4) 0.0463(18) Uani 1 1 d . . .
H8 H 0.9874 0.8216 0.0152 0.056 Uiso 1 1 calc R . .
C9 C 0.8438(6) 0.8743(4) -0.0433(3) 0.0352(15) Uani 1 1 d . . .
C10 C 0.7331(6) 0.8424(4) -0.0082(3) 0.0354(15) Uani 1 1 d . . .
C11 C 0.6079(6) 0.8606(4) -0.0281(3) 0.0364(15) Uani 1 1 d . . .
C12 C 0.5897(6) 0.9152(4) -0.0850(3) 0.0366(15) Uani 1 1 d . . .
C19 C 0.3924(7) 0.7260(5) -0.0416(4) 0.0442(17) Uani 1 1 d . . .
C20 C 0.2589(7) 0.6933(5) -0.0335(4) 0.056(2) Uani 1 1 d . . .
H20 H 0.2187 0.7190 0.0026 0.067 Uiso 1 1 calc R . .
C21 C 0.1893(9) 0.6225(6) -0.0801(6) 0.076(3) Uani 1 1 d . . .
H21 H 0.1018 0.6013 -0.0746 0.091 Uiso 1 1 calc R . .
C24 C 0.4496(9) 0.6811(6) -0.0940(5) 0.067(2) Uani 1 1 d . . .
H24 H 0.5389 0.6986 -0.0977 0.080 Uiso 1 1 calc R . .
C23 C 0.3782(10) 0.6123(6) -0.1400(5) 0.073(3) Uani 1 1 d . . .
H23 H 0.4181 0.5851 -0.1754 0.088 Uiso 1 1 calc R . .
C13 C 0.3861(6) 0.9143(5) -0.1958(4) 0.0499(19) Uani 1 1 d . . .
C25 C 0.7712(8) 0.8384(5) 0.1162(4) 0.0529(19) Uani 1 1 d . . .
H25A H 0.6856 0.8346 0.1332 0.064 Uiso 1 1 calc R . .
H25B H 0.8043 0.9002 0.1122 0.064 Uiso 1 1 calc R . .
C26 C 0.8650(7) 0.8049(5) 0.1700(4) 0.0408(16) Uani 1 1 d . . .
C32 C 1.2131(7) 0.7125(5) 0.3506(4) 0.0422(17) Uani 1 1 d . . .
C27 C 0.8558(7) 0.6615(5) 0.3164(4) 0.0415(17) Uani 1 1 d . . .
C33 C 1.3174(8) 0.6845(5) 0.4013(4) 0.054(2) Uani 1 1 d . . .
H33A H 1.2982 0.6206 0.4011 0.065 Uiso 1 1 calc R . .
H33B H 1.4024 0.6994 0.3841 0.065 Uiso 1 1 calc R . .
C34 C 1.3191(6) 0.6654(4) 0.5240(3) 0.0369(15) Uani 1 1 d . . .
C35 C 1.1910(6) 0.6363(4) 0.5449(3) 0.0373(16) Uani 1 1 d . . .
C36 C 1.0783(7) 0.6685(5) 0.5138(4) 0.0465(18) Uani 1 1 d . . .
H36 H 1.0862 0.7088 0.4800 0.056 Uiso 1 1 calc R . .
C37 C 0.9561(8) 0.6381(6) 0.5355(5) 0.061(2) Uani 1 1 d . . .
H37 H 0.8820 0.6584 0.5152 0.073 Uiso 1 1 calc R . .
C38 C 0.9409(8) 0.5800(6) 0.5851(5) 0.064(2) Uani 1 1 d . . .
H38 H 0.8573 0.5611 0.5977 0.077 Uiso 1 1 calc R . .
C39 C 1.0516(7) 0.5478(5) 0.6179(4) 0.055(2) Uani 1 1 d . . .
H39 H 1.0415 0.5084 0.6522 0.066 Uiso 1 1 calc R . .
C40 C 1.1763(6) 0.5768(5) 0.5973(4) 0.0416(17) Uani 1 1 d . . .
C41 C 1.2911(7) 0.5435(4) 0.6255(3) 0.0380(16) Uani 1 1 d . . .
C42 C 1.4142(6) 0.5712(4) 0.6040(3) 0.0360(15) Uani 1 1 d . . .
C43 C 1.4287(6) 0.6333(4) 0.5531(3) 0.0359(15) Uani 1 1 d . . .
C50 C 1.6449(7) 0.5905(5) 0.7030(3) 0.0404(16) Uani 1 1 d . . .
C51 C 1.6163(8) 0.6701(5) 0.7282(4) 0.053(2) Uani 1 1 d . . .
H51 H 1.5390 0.6879 0.7093 0.064 Uiso 1 1 calc R . .
C52 C 1.7007(10) 0.7242(6) 0.7813(5) 0.068(2) Uani 1 1 d . . .
H52 H 1.6796 0.7780 0.7982 0.082 Uiso 1 1 calc R . .
C53 C 1.8169(10) 0.6994(7) 0.8098(5) 0.074(3) Uani 1 1 d . . .
H53 H 1.8756 0.7367 0.8446 0.088 Uiso 1 1 calc R . .
C54 C 1.8422(10) 0.6204(7) 0.7859(5) 0.080(3) Uani 1 1 d . . .
H54 H 1.9187 0.6025 0.8057 0.096 Uiso 1 1 calc R . .
C55 C 1.7592(8) 0.5644(6) 0.7330(4) 0.060(2) Uani 1 1 d . . .
H55 H 1.7797 0.5098 0.7176 0.072 Uiso 1 1 calc R . .
C44 C 1.6073(7) 0.7810(6) 0.5272(5) 0.066(2) Uani 1 1 d . . .
C45 C 1.5925(12) 0.8365(8) 0.5846(8) 0.112(4) Uani 1 1 d . . .
H45 H 1.5650 0.8118 0.6247 0.134 Uiso 1 1 calc R . .
C46 C 1.6163(13) 0.9269(9) 0.5863(11) 0.149(7) Uani 1 1 d . . .
H46 H 1.6004 0.9620 0.6258 0.179 Uiso 1 1 calc R . .
C49 C 1.6584(13) 0.8180(9) 0.4687(7) 0.118(5) Uani 1 1 d . . .
H49 H 1.6728 0.7828 0.4290 0.141 Uiso 1 1 calc R . .
C28 C 0.7490(8) 0.6053(5) 0.3489(4) 0.053(2) Uani 1 1 d . . .
H45A H 0.7738 0.6104 0.4002 0.063 Uiso 1 1 calc R . .
H45B H 0.6675 0.6285 0.3402 0.063 Uiso 1 1 calc R . .
C14 C 0.3604(12) 0.8258(7) -0.2212(6) 0.104(4) Uani 1 1 d . . .
H14 H 0.3750 0.7840 -0.1900 0.124 Uiso 1 1 calc R . .
C16 C 0.2987(15) 0.8548(16) -0.3379(8) 0.137(7) Uani 1 1 d . . .
H16 H 0.2736 0.8348 -0.3860 0.164 Uiso 1 1 calc R . .
C29 C 1.0374(8) 1.0164(5) 0.3463(4) 0.054(2) Uani 1 1 d . . .
H29 H 1.0628 1.0138 0.3008 0.065 Uiso 1 1 calc R . .
C30 C 0.9937(11) 1.1053(6) 0.4478(5) 0.073(3) Uani 1 1 d . . .
H30A H 0.9413 1.0512 0.4575 0.110 Uiso 1 1 calc R . .
H30B H 0.9432 1.1523 0.4514 0.110 Uiso 1 1 calc R . .
H30C H 1.0720 1.1195 0.4819 0.110 Uiso 1 1 calc R . .
C31 C 1.0645(11) 1.1744(6) 0.3414(5) 0.081(3) Uani 1 1 d . . .
H31A H 1.1423 1.2109 0.3675 0.121 Uiso 1 1 calc R . .
H31B H 0.9924 1.2068 0.3398 0.121 Uiso 1 1 calc R . .
H31C H 1.0813 1.1581 0.2937 0.121 Uiso 1 1 calc R . .
C22 C 0.2435(11) 0.5827(6) -0.1336(6) 0.080(3) Uani 1 1 d . . .
H22 H 0.1931 0.5370 -0.1653 0.096 Uiso 1 1 calc R . .
C18 C 0.3666(12) 0.9728(8) -0.2435(6) 0.093(3) Uani 1 1 d . . .
H18 H 0.3845 1.0332 -0.2285 0.111 Uiso 1 1 calc R . .
C17 C 0.3193(15) 0.9434(13) -0.3162(7) 0.132(6) Uani 1 1 d . . .
H17 H 0.3026 0.9837 -0.3484 0.159 Uiso 1 1 calc R . .
C48 C 1.686(2) 0.9107(17) 0.4733(14) 0.196(11) Uani 1 1 d . . .
H48 H 1.7227 0.9370 0.4360 0.236 Uiso 1 1 calc R . .
C47 C 1.6626(18) 0.9647(11) 0.5307(18) 0.187(13) Uani 1 1 d . . .
H47 H 1.6782 1.0260 0.5308 0.224 Uiso 1 1 calc R . .
C15 C 0.3139(16) 0.7978(11) -0.2917(9) 0.149(8) Uani 1 1 d . . .
H15 H 0.2930 0.7375 -0.3066 0.179 Uiso 1 1 calc R . .
O15 O 0.2521(6) 0.5119(5) 0.0863(3) 0.0809(18) Uani 1 1 d . . .
N2 N 0.4564(7) 0.5900(5) 0.1271(4) 0.068(2) Uani 1 1 d . . .
C56 C 0.3730(11) 0.5319(8) 0.0830(6) 0.089(3) Uani 1 1 d . . .
H56 H 0.4067 0.5029 0.0459 0.107 Uiso 1 1 calc R . .
O5 O 1.0464(6) 0.5804(4) 0.1343(4) 0.0535(14) Uani 1 1 d . . .
C1 C 0.7907(7) 1.1456(5) -0.1989(4) 0.0400(16) Uani 1 1 d . . .
C2 C 0.7005(8) 1.0897(5) -0.1566(4) 0.0494(19) Uani 1 1 d . . .
H2A H 0.7361 1.1015 -0.1065 0.059 Uiso 1 1 calc R . .
H2B H 0.6147 1.1080 -0.1619 0.059 Uiso 1 1 calc R . .
O14 O 0.8338(5) 1.1088(3) -0.2513(3) 0.0517(13) Uani 1 1 d . . .
O13 O 0.8122(5) 1.2252(3) -0.1777(3) 0.0588(14) Uani 1 1 d . . .
O16 O 0.8963(7) 0.6165(5) 0.0182(3) 0.088(2) Uani 1 1 d . . .
C58 C 0.5946(12) 0.6109(9) 0.1130(9) 0.144(6) Uani 1 1 d . . .
H58A H 0.6056 0.5768 0.0700 0.217 Uiso 1 1 calc R . .
H58B H 0.6519 0.5967 0.1522 0.217 Uiso 1 1 calc R . .
H58C H 0.6165 0.6728 0.1078 0.217 Uiso 1 1 calc R . .
C57 C 0.4159(14) 0.6402(11) 0.1823(8) 0.157(6) Uani 1 1 d . . .
H57A H 0.3774 0.6875 0.1636 0.235 Uiso 1 1 calc R . .
H57B H 0.4909 0.6645 0.2170 0.235 Uiso 1 1 calc R . .
H57C H 0.3516 0.6033 0.2045 0.235 Uiso 1 1 calc R . .
H5OA H 1.011(8) 0.573(5) 0.095(4) 0.05(3) Uiso 1 1 d . . .
H5OB H 1.123(12) 0.557(7) 0.123(5) 0.10(3) Uiso 1 1 d . . .
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
O5 Zn1 O8 107.5(3) . . ?
O5 Zn1 O13 100.9(2) . 2_775 ?
O8 Zn1 O13 88.9(2) . 2_775 ?
O5 Zn1 O7 100.7(2) . . ?
O8 Zn1 O7 88.3(2) . . ?
O13 Zn1 O7 158.0(2) 2_775 . ?
O5 Zn1 O4 95.2(3) . . ?
O8 Zn1 O4 157.3(2) . . ?
O13 Zn1 O4 86.0(2) 2_775 . ?
O7 Zn1 O4 88.3(2) . . ?
O10 Zn2 O9 105.3(2) . . ?
O10 Zn2 O6 104.9(2) . . ?
O9 Zn2 O6 88.7(2) . . ?
O10 Zn2 O3 96.9(2) . . ?
O9 Zn2 O3 157.6(2) . . ?
O6 Zn2 O3 88.4(2) . . ?
O10 Zn2 O14 96.90(19) . 2_775 ?
O9 Zn2 O14 89.2(2) . 2_775 ?
O6 Zn2 O14 157.9(2) . 2_775 ?
O3 Zn2 O14 85.2(2) . 2_775 ?
C13 S1 C12 103.7(3) . . ?
C19 S2 C11 102.2(3) . . ?
C44 S3 C43 104.5(4) . . ?
C50 S4 C42 104.9(3) . . ?
C3 O1 C2 115.2(5) . . ?
C10 O2 C25 112.4(5) . . ?
C26 O3 Zn2 128.1(5) . . ?
C26 O4 Zn1 127.4(5) . . ?
C27 O6 Zn2 125.9(5) . . ?
C27 O7 Zn1 128.9(5) . . ?
C32 O9 Zn2 128.2(5) . . ?
C32 O8 Zn1 128.9(5) . . ?
C34 O11 C33 114.8(5) . . ?
C41 O12 C28 114.4(5) . 2_766 ?
C29 O10 Zn2 117.9(4) . . ?
C29 N1 C30 120.6(7) . . ?
C29 N1 C31 121.5(7) . . ?
C30 N1 C31 117.9(7) . . ?
C12 C3 O1 121.3(6) . . ?
C12 C3 C4 121.2(6) . . ?
O1 C3 C4 117.4(5) . . ?
C9 C4 C3 119.7(5) . . ?
C9 C4 C5 119.4(6) . . ?
C3 C4 C5 120.9(6) . . ?
C6 C5 C4 119.3(7) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.1(7) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 121.3(7) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.3(7) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C4 C9 C10 118.4(6) . . ?
C4 C9 C8 119.6(6) . . ?
C10 C9 C8 122.0(6) . . ?
C11 C10 O2 120.6(5) . . ?
C11 C10 C9 122.3(6) . . ?
O2 C10 C9 117.1(6) . . ?
C10 C11 C12 118.8(5) . . ?
C10 C11 S2 119.4(5) . . ?
C12 C11 S2 121.8(5) . . ?
C3 C12 C11 119.4(6) . . ?
C3 C12 S1 121.1(5) . . ?
C11 C12 S1 119.2(4) . . ?
C24 C19 C20 117.8(7) . . ?
C24 C19 S2 125.2(6) . . ?
C20 C19 S2 116.9(6) . . ?
C21 C20 C19 118.9(8) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 122.8(8) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C24 C19 122.0(8) . . ?
C23 C24 H24 119.0 . . ?
C19 C24 H24 119.0 . . ?
C24 C23 C22 119.8(9) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C18 C13 C14 117.1(9) . . ?
C18 C13 S1 121.0(7) . . ?
C14 C13 S1 121.9(7) . . ?
O2 C25 C26 112.9(6) . . ?
O2 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
O2 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
O3 C26 O4 126.5(7) . . ?
O3 C26 C25 115.6(7) . . ?
O4 C26 C25 117.9(6) . . ?
O8 C32 O9 125.5(7) . . ?
O8 C32 C33 115.5(7) . . ?
O9 C32 C33 119.0(7) . . ?
O6 C27 O7 127.1(6) . . ?
O6 C27 C28 115.0(6) . . ?
O7 C27 C28 117.8(7) . . ?
O11 C33 C32 114.1(6) . . ?
O11 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
O11 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
O11 C34 C43 122.0(6) . . ?
O11 C34 C35 117.3(6) . . ?
C43 C34 C35 120.7(6) . . ?
C40 C35 C36 119.6(6) . . ?
C40 C35 C34 120.1(6) . . ?
C36 C35 C34 120.3(6) . . ?
C37 C36 C35 118.2(7) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C38 C37 C36 122.6(8) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C37 C38 C39 120.6(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 118.5(7) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C35 120.5(7) . . ?
C39 C40 C41 121.4(7) . . ?
C35 C40 C41 118.0(6) . . ?
C42 C41 O12 121.5(6) . . ?
C42 C41 C40 121.3(6) . . ?
O12 C41 C40 117.2(6) . . ?
C41 C42 C43 120.3(6) . . ?
C41 C42 S4 118.1(5) . . ?
C43 C42 S4 121.1(5) . . ?
C34 C43 C42 119.7(5) . . ?
C34 C43 S3 121.2(5) . . ?
C42 C43 S3 119.1(5) . . ?
C51 C50 C55 118.8(7) . . ?
C51 C50 S4 124.9(6) . . ?
C55 C50 S4 116.3(6) . . ?
C50 C51 C52 120.7(8) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 120.6(9) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 118.1(9) . . ?
C54 C53 H53 120.9 . . ?
C52 C53 H53 120.9 . . ?
C53 C54 C55 122.6(9) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C54 C55 C50 119.1(8) . . ?
C54 C55 H55 120.4 . . ?
C50 C55 H55 120.4 . . ?
C45 C44 C49 118.6(10) . . ?
C45 C44 S3 124.4(8) . . ?
C49 C44 S3 116.5(10) . . ?
C44 C45 C46 123.3(13) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C47 C46 C45 119.7(18) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C49 C44 116.6(16) . . ?
C48 C49 H49 121.7 . . ?
C44 C49 H49 121.7 . . ?
O12 C28 C27 114.2(6) 2_766 . ?
O12 C28 H45A 108.7 2_766 . ?
C27 C28 H45A 108.7 . . ?
O12 C28 H45B 108.7 2_766 . ?
C27 C28 H45B 108.7 . . ?
H45A C28 H45B 107.6 . . ?
C15 C14 C13 121.7(12) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C15 C16 C17 120.5(14) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
O10 C29 N1 126.2(7) . . ?
O10 C29 H29 116.9 . . ?
N1 C29 H29 116.9 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C22 C23 118.5(9) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C13 C18 C17 120.8(12) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C16 C17 C18 118.8(14) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C47 C48 C49 123(2) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 H48 118.5 . . ?
C46 C47 C48 118.6(17) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 H47 120.7 . . ?
C16 C15 C14 120.9(14) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C56 N2 C57 122.1(9) . . ?
C56 N2 C58 119.1(9) . . ?
C57 N2 C58 118.5(10) . . ?
O15 C56 N2 125.6(9) . . ?
O15 C56 H56 117.2 . . ?
N2 C56 H56 117.2 . . ?
Zn1 O5 H5OA 128(6) . . ?
Zn1 O5 H5OB 124(6) . . ?
H5OA O5 H5OB 96(8) . . ?
O13 C1 O14 126.8(6) . . ?
O13 C1 C2 114.0(6) . . ?
O14 C1 C2 119.1(6) . . ?
O1 C2 C1 114.9(5) . . ?
O1 C2 H2A 108.6 . . ?
C1 C2 H2A 108.5 . . ?
O1 C2 H2B 108.5 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
C1 O14 Zn2 127.8(4) . 2_775 ?
C1 O13 Zn1 126.6(5) . 2_775 ?
N2 C58 H58A 109.5 . . ?
N2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N2 C57 H57A 109.5 . . ?
N2 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N2 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
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 O5 1.980(6) . ?
Zn1 O8 2.030(5) . ?
Zn1 O13 2.047(5) 2_775 ?
Zn1 O7 2.048(5) . ?
Zn1 O4 2.060(5) . ?
Zn2 O10 1.991(5) . ?
Zn2 O9 2.033(5) . ?
Zn2 O6 2.038(5) . ?
Zn2 O3 2.055(5) . ?
Zn2 O14 2.103(5) 2_775 ?
S1 C13 1.773(8) . ?
S1 C12 1.784(7) . ?
S2 C19 1.763(7) . ?
S2 C11 1.777(6) . ?
S3 C44 1.758(10) . ?
S3 C43 1.784(6) . ?
S4 C50 1.779(7) . ?
S4 C42 1.781(7) . ?
O1 C3 1.393(7) . ?
O1 C2 1.418(8) . ?
O2 C10 1.397(7) . ?
O2 C25 1.437(8) . ?
O3 C26 1.231(8) . ?
O4 C26 1.265(8) . ?
O6 C27 1.238(8) . ?
O7 C27 1.271(8) . ?
O9 C32 1.255(8) . ?
O8 C32 1.244(8) . ?
O11 C34 1.380(7) . ?
O11 C33 1.432(8) . ?
O12 C41 1.396(8) . ?
O12 C28 1.413(8) 2_766 ?
O10 C29 1.252(8) . ?
N1 C29 1.307(9) . ?
N1 C30 1.446(10) . ?
N1 C31 1.459(10) . ?
C3 C12 1.390(8) . ?
C3 C4 1.424(9) . ?
C4 C9 1.403(9) . ?
C4 C5 1.428(9) . ?
C5 C6 1.382(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.433(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.426(8) . ?
C10 C11 1.385(9) . ?
C11 C12 1.438(9) . ?
C19 C24 1.399(11) . ?
C19 C20 1.420(10) . ?
C20 C21 1.387(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.360(14) . ?
C21 H21 0.9300 . ?
C24 C23 1.367(11) . ?
C24 H24 0.9300 . ?
C23 C22 1.414(14) . ?
C23 H23 0.9300 . ?
C13 C18 1.354(12) . ?
C13 C14 1.378(12) . ?
C25 C26 1.508(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C32 C33 1.503(10) . ?
C27 C28 1.511(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C43 1.385(9) . ?
C34 C35 1.437(9) . ?
C35 C40 1.413(9) . ?
C35 C36 1.425(10) . ?
C36 C37 1.392(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.356(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.420(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.403(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.434(10) . ?
C41 C42 1.391(9) . ?
C42 C43 1.418(9) . ?
C50 C51 1.366(10) . ?
C50 C55 1.387(11) . ?
C51 C52 1.374(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.384(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.338(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(12) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C44 C45 1.364(15) . ?
C44 C49 1.404(13) . ?
C45 C46 1.369(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.35(3) . ?
C46 H46 0.9300 . ?
C49 C48 1.40(2) . ?
C49 H49 0.9300 . ?
C28 O12 1.413(8) 2_766 ?
C28 H45A 0.9700 . ?
C28 H45B 0.9700 . ?
C14 C15 1.374(16) . ?
C14 H14 0.9300 . ?
C16 C15 1.31(2) . ?
C16 C17 1.365(19) . ?
C16 H16 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 H22 0.9300 . ?
C18 C17 1.418(16) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C48 C47 1.38(3) . ?
C48 H48 0.9300 . ?
C47 H47 0.9300 . ?
C15 H15 0.9300 . ?
O15 C56 1.247(12) . ?
N2 C56 1.303(12) . ?
N2 C57 1.390(14) . ?
N2 C58 1.471(12) . ?
C56 H56 0.9300 . ?
O5 H5OA 0.78(8) . ?
O5 H5OB 0.95(13) . ?
C1 O13 1.233(8) . ?
C1 O14 1.262(8) . ?
C1 C2 1.508(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O14 Zn2 2.103(5) 2_775 ?
O13 Zn1 2.047(5) 2_775 ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
