#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:23:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179967 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/61/7026145.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_7026145
loop_
_publ_author_name
'Hui, Joseph K.-H.'
'MacLachlan, Mark J.'
_publ_section_title
;
 Fibrous aggregates from dinuclear zinc(II) salphen complexes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7310
_journal_page_last               7319
_journal_paper_doi               10.1039/c0dt00234h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C31 H41 N2 O8 S3 Zn'
_chemical_formula_weight         731.21
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.383(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.395(5)
_cell_length_b                   17.839(5)
_cell_length_c                   20.303(5)
_cell_measurement_reflns_used    51720
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.5
_cell_volume                     3388(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker X8 Apex II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50704
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          2.556
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0311P)²+13.9143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                6470
_reflns_number_total             7831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00234h.txt
_cod_data_source_block           mm121_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7026145
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1347(4) -0.0168(2) 0.1515(2) 0.0259(8) Uani 1 1 d . . .
C2 C -0.1323(5) -0.0620(3) 0.0940(2) 0.0339(10) Uani 1 1 d . . .
H2 H -0.0611 -0.0537 0.0660 0.041 Uiso 1 1 calc R . .
C3 C -0.2307(5) -0.1174(3) 0.0781(2) 0.0381(11) Uani 1 1 d . . .
H3 H -0.2255 -0.1453 0.0398 0.046 Uiso 1 1 calc R . .
C4 C -0.3379(5) -0.1321(3) 0.1189(2) 0.0359(11) Uani 1 1 d . . .
H4 H -0.4042 -0.1699 0.1084 0.043 Uiso 1 1 calc R . .
C5 C -0.3439(5) -0.0893(2) 0.1752(2) 0.0321(10) Uani 1 1 d . . .
H5 H -0.4152 -0.0992 0.2029 0.038 Uiso 1 1 calc R . .
C6 C -0.2463(4) -0.0313(2) 0.1923(2) 0.0256(8) Uani 1 1 d . . .
C7 C -0.2667(4) 0.0091(2) 0.2522(2) 0.0243(8) Uani 1 1 d . . .
H7 H -0.3420 -0.0059 0.2758 0.029 Uiso 1 1 calc R . .
C8 C 0.2673(4) 0.1770(2) 0.2484(2) 0.0256(8) Uani 1 1 d . . .
C9 C 0.4058(4) 0.1829(2) 0.2265(2) 0.0296(9) Uani 1 1 d . . .
H9 H 0.4222 0.1617 0.1860 0.036 Uiso 1 1 calc R . .
C10 C 0.5163(4) 0.2185(3) 0.2625(2) 0.0324(10) Uani 1 1 d . . .
H10 H 0.6048 0.2218 0.2457 0.039 Uiso 1 1 calc R . .
C11 C 0.4977(5) 0.2500(3) 0.3238(3) 0.0349(10) Uani 1 1 d . . .
H11 H 0.5722 0.2753 0.3476 0.042 Uiso 1 1 calc R . .
C12 C 0.3668(4) 0.2428(2) 0.3487(2) 0.0304(9) Uani 1 1 d . . .
H12 H 0.3545 0.2630 0.3899 0.037 Uiso 1 1 calc R . .
C13 C 0.2508(4) 0.2056(2) 0.3134(2) 0.0242(8) Uani 1 1 d . . .
C14 C 0.1255(4) 0.1943(2) 0.3482(2) 0.0231(8) Uani 1 1 d . . .
H14 H 0.1265 0.2147 0.3904 0.028 Uiso 1 1 calc R . .
C15 C -0.2116(4) 0.0976(2) 0.33683(19) 0.0200(8) Uani 1 1 d . . .
C16 C -0.1030(4) 0.1455(2) 0.36426(19) 0.0190(7) Uani 1 1 d . . .
C17 C -0.1126(4) 0.1763(2) 0.4275(2) 0.0209(8) Uani 1 1 d . . .
H17 H -0.0394 0.2066 0.4464 0.025 Uiso 1 1 calc R . .
C18 C -0.2301(4) 0.1617(2) 0.46152(19) 0.0209(8) Uani 1 1 d . . .
C19 C -0.3428(4) 0.1171(2) 0.4321(2) 0.0224(8) Uani 1 1 d . . .
C20 C -0.3324(4) 0.0844(2) 0.37150(19) 0.0203(8) Uani 1 1 d . . .
H20 H -0.4053 0.0534 0.3532 0.024 Uiso 1 1 calc R . .
C21 C -0.1335(4) 0.2303(2) 0.5555(2) 0.0282(9) Uani 1 1 d . . .
H21A H -0.1582 0.2454 0.5983 0.042 Uiso 1 1 calc R . .
H21B H -0.1177 0.2739 0.5295 0.042 Uiso 1 1 calc R . .
H21C H -0.0481 0.2005 0.5603 0.042 Uiso 1 1 calc R . .
C22 C -0.5781(4) 0.0683(2) 0.4393(2) 0.0225(8) Uani 1 1 d . . .
H22A H -0.5523 0.0164 0.4325 0.027 Uiso 1 1 calc R . .
H22B H -0.6115 0.0900 0.3968 0.027 Uiso 1 1 calc R . .
C23 C -0.6934(4) 0.0730(2) 0.4860(2) 0.0231(8) Uani 1 1 d . . .
H23A H -0.7235 0.1247 0.4896 0.028 Uiso 1 1 calc R . .
H23B H -0.6552 0.0564 0.5296 0.028 Uiso 1 1 calc R . .
C24 C -0.8219(4) 0.0249(2) 0.4623(2) 0.0226(8) Uani 1 1 d . . .
H24A H -0.7899 -0.0258 0.4545 0.027 Uiso 1 1 calc R . .
H24B H -0.8652 0.0446 0.4206 0.027 Uiso 1 1 calc R . .
C25 C -0.9343(4) 0.0228(2) 0.51229(19) 0.0209(8) Uani 1 1 d . . .
H25A H -0.8919 0.0013 0.5534 0.025 Uiso 1 1 calc R . .
H25B H -0.9635 0.0736 0.5214 0.025 Uiso 1 1 calc R . .
C100 C 0.0024(5) 0.2813(3) 0.1058(3) 0.0416(12) Uani 1 1 d . . .
H10D H 0.0878 0.2515 0.1107 0.062 Uiso 1 1 calc R . .
H10E H 0.0265 0.3323 0.0966 0.062 Uiso 1 1 calc R . .
H10F H -0.0612 0.2620 0.0701 0.062 Uiso 1 1 calc R . .
C101 C -0.2311(5) 0.3361(3) 0.1546(3) 0.0366(11) Uani 1 1 d . . .
H10A H -0.2906 0.3414 0.1903 0.055 Uiso 1 1 calc R . .
H10B H -0.2854 0.3139 0.1172 0.055 Uiso 1 1 calc R . .
H10C H -0.1975 0.3846 0.1425 0.055 Uiso 1 1 calc R . .
C200 C 0.1598(6) -0.0977(3) 0.2970(4) 0.0635(18) Uani 1 1 d . . .
H20A H 0.1476 -0.1013 0.3433 0.095 Uiso 1 1 calc R . .
H20B H 0.1912 -0.1452 0.2814 0.095 Uiso 1 1 calc R . .
H20C H 0.0705 -0.0844 0.2731 0.095 Uiso 1 1 calc R . .
C201 C 0.2847(6) -0.0361(4) 0.1976(3) 0.0605(16) Uani 1 1 d . . .
H20D H 0.3512 -0.0015 0.1812 0.091 Uiso 1 1 calc R . .
H20E H 0.1900 -0.0250 0.1781 0.091 Uiso 1 1 calc R . .
H20F H 0.3099 -0.0863 0.1862 0.091 Uiso 1 1 calc R . .
N1 N -0.1893(3) 0.06408(17) 0.27574(16) 0.0200(6) Uani 1 1 d . . .
N2 N 0.0118(3) 0.15807(18) 0.32551(16) 0.0208(7) Uani 1 1 d . . .
O1 O -0.0373(3) 0.03522(17) 0.16299(15) 0.0310(7) Uani 1 1 d . . .
O2 O 0.1664(3) 0.14458(17) 0.21033(14) 0.0289(6) Uani 1 1 d . . .
O3 O -0.4563(3) 0.10951(16) 0.46894(14) 0.0251(6) Uani 1 1 d . . .
O4 O -0.2472(3) 0.18725(16) 0.52333(14) 0.0267(6) Uani 1 1 d . . .
O50 O -0.1806(7) -0.0974(3) -0.0828(3) 0.0975(18) Uiso 1 1 d . . .
O100 O -0.1495(3) 0.19966(16) 0.18205(14) 0.0269(6) Uani 1 1 d . . .
O200 O 0.4321(4) -0.05896(19) 0.31195(19) 0.0432(8) Uani 1 1 d . . .
O300 O -0.3289(4) 0.2169(2) 0.0018(2) 0.0542(15) Uiso 1.000(13) 1 d . . .
Zn1 Zn -0.02880(5) 0.11619(3) 0.22931(2) 0.02212(12) Uani 1 1 d . . .
S100 S -0.08272(11) 0.27789(6) 0.18023(6) 0.0278(2) Uani 1 1 d . . .
S200 S 0.29031(13) -0.02782(7) 0.28444(7) 0.0415(3) Uani 1 1 d . . .
C300 C -0.1425(11) 0.1147(6) 0.0178(6) 0.047(2) Uiso 0.50 1 d P A 1
H30A H -0.0806 0.1358 -0.0123 0.070 Uiso 0.50 1 calc PR A 1
H30B H -0.1297 0.0614 0.0198 0.070 Uiso 0.50 1 calc PR A 1
H30C H -0.1196 0.1358 0.0610 0.070 Uiso 0.50 1 calc PR A 1
C301 C -0.4083(13) 0.0885(7) 0.0549(6) 0.046(3) Uiso 0.50 1 d P A 1
H30D H -0.5102 0.0943 0.0478 0.069 Uiso 0.50 1 calc PR A 1
H30E H -0.3745 0.1100 0.0969 0.069 Uiso 0.50 1 calc PR A 1
H30F H -0.3845 0.0362 0.0547 0.069 Uiso 0.50 1 calc PR A 1
S310 S -0.3251(3) 0.13588(15) -0.01025(14) 0.0431(6) Uiso 0.50 1 d P A 1
C310 C -0.2942(14) 0.0779(7) -0.0405(6) 0.059(3) Uiso 0.50 1 d P A 2
H31A H -0.2300 0.0904 -0.0729 0.088 Uiso 0.50 1 calc PR A 2
H31B H -0.3911 0.0831 -0.0595 0.088 Uiso 0.50 1 calc PR A 2
H31C H -0.2778 0.0270 -0.0262 0.088 Uiso 0.50 1 calc PR A 2
C311 C -0.3919(11) 0.1042(6) 0.0763(6) 0.035(2) Uiso 0.50 1 d P A 2
H31D H -0.3890 0.1321 0.1168 0.053 Uiso 0.50 1 calc PR A 2
H31E H -0.3728 0.0523 0.0861 0.053 Uiso 0.50 1 calc PR A 2
H31F H -0.4849 0.1090 0.0527 0.053 Uiso 0.50 1 calc PR A 2
S300 S -0.2641(3) 0.13874(15) 0.02815(14) 0.0403(6) Uiso 0.50 1 d P A 2
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'
Zn Zn 0.2839 1.4301 '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'
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
O1 C1 C2 119.0(4) .
O1 C1 C6 124.5(4) .
C2 C1 C6 116.4(4) .
C3 C2 C1 122.7(4) .
C3 C2 H2 118.7 .
C1 C2 H2 118.7 .
C2 C3 C4 120.5(4) .
C2 C3 H3 119.7 .
C4 C3 H3 119.7 .
C5 C4 C3 118.6(4) .
C5 C4 H4 120.7 .
C3 C4 H4 120.7 .
C4 C5 C6 122.3(4) .
C4 C5 H5 118.8 .
C6 C5 H5 118.8 .
C5 C6 C1 119.4(4) .
C5 C6 C7 116.2(4) .
C1 C6 C7 124.4(4) .
N1 C7 C6 125.4(4) .
N1 C7 H7 117.3 .
C6 C7 H7 117.3 .
O2 C8 C9 119.0(4) .
O2 C8 C13 124.7(3) .
C9 C8 C13 116.3(4) .
C10 C9 C8 122.6(4) .
C10 C9 H9 118.7 .
C8 C9 H9 118.7 .
C9 C10 C11 120.8(4) .
C9 C10 H10 119.6 .
C11 C10 H10 119.6 .
C12 C11 C10 118.7(4) .
C12 C11 H11 120.6 .
C10 C11 H11 120.6 .
C11 C12 C13 122.1(4) .
C11 C12 H12 119.0 .
C13 C12 H12 119.0 .
C12 C13 C8 119.2(4) .
C12 C13 C14 116.3(4) .
C8 C13 C14 124.3(4) .
N2 C14 C13 125.3(4) .
N2 C14 H14 117.3 .
C13 C14 H14 117.3 .
C16 C15 C20 119.4(3) .
C16 C15 N1 116.4(3) .
C20 C15 N1 124.1(3) .
C15 C16 C17 119.5(3) .
C15 C16 N2 116.1(3) .
C17 C16 N2 124.4(3) .
C18 C17 C16 120.4(4) .
C18 C17 H17 119.8 .
C16 C17 H17 119.8 .
O4 C18 C17 124.7(4) .
O4 C18 C19 115.5(3) .
C17 C18 C19 119.8(4) .
O3 C19 C20 125.0(4) .
O3 C19 C18 114.7(3) .
C20 C19 C18 120.3(3) .
C19 C20 C15 120.3(4) .
C19 C20 H20 119.8 .
C15 C20 H20 119.8 .
O4 C21 H21A 109.5 .
O4 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
O4 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
O3 C22 C23 107.3(3) .
O3 C22 H22A 110.3 .
C23 C22 H22A 110.3 .
O3 C22 H22B 110.3 .
C23 C22 H22B 110.3 .
H22A C22 H22B 108.5 .
C22 C23 C24 111.4(3) .
C22 C23 H23A 109.4 .
C24 C23 H23A 109.4 .
C22 C23 H23B 109.4 .
C24 C23 H23B 109.4 .
H23A C23 H23B 108.0 .
C23 C24 C25 112.3(3) .
C23 C24 H24A 109.1 .
C25 C24 H24A 109.1 .
C23 C24 H24B 109.1 .
C25 C24 H24B 109.1 .
H24A C24 H24B 107.9 .
C25 C25 C24 112.6(4) 3_356
C25 C25 H25A 109.1 3_356
C24 C25 H25A 109.1 .
C25 C25 H25B 109.1 3_356
C24 C25 H25B 109.1 .
H25A C25 H25B 107.8 .
S100 C100 H10D 109.5 .
S100 C100 H10E 109.5 .
H10D C100 H10E 109.5 .
S100 C100 H10F 109.5 .
H10D C100 H10F 109.5 .
H10E C100 H10F 109.5 .
S100 C101 H10A 109.5 .
S100 C101 H10B 109.5 .
H10A C101 H10B 109.5 .
S100 C101 H10C 109.5 .
H10A C101 H10C 109.5 .
H10B C101 H10C 109.5 .
S200 C200 H20A 109.5 .
S200 C200 H20B 109.5 .
H20A C200 H20B 109.5 .
S200 C200 H20C 109.5 .
H20A C200 H20C 109.5 .
H20B C200 H20C 109.5 .
S200 C201 H20D 109.5 .
S200 C201 H20E 109.5 .
H20D C201 H20E 109.5 .
S200 C201 H20F 109.5 .
H20D C201 H20F 109.5 .
H20E C201 H20F 109.5 .
C7 N1 C15 121.7(3) .
C7 N1 Zn1 125.7(3) .
C15 N1 Zn1 112.6(2) .
C14 N2 C16 121.9(3) .
C14 N2 Zn1 125.6(3) .
C16 N2 Zn1 112.4(2) .
C1 O1 Zn1 128.7(3) .
C8 O2 Zn1 129.5(3) .
C19 O3 C22 116.8(3) .
C18 O4 C21 117.1(3) .
S100 O100 Zn1 117.55(17) .
S310 O300 S300 34.89(16) .
O1 Zn1 O2 91.92(12) .
O1 Zn1 O100 103.11(13) .
O2 Zn1 O100 101.82(12) .
O1 Zn1 N1 89.85(12) .
O2 Zn1 N1 158.83(13) .
O100 Zn1 N1 98.31(12) .
O1 Zn1 N2 153.05(13) .
O2 Zn1 N2 89.95(12) .
O100 Zn1 N2 102.80(12) .
N1 Zn1 N2 79.19(12) .
O100 S100 C100 105.7(2) .
O100 S100 C101 103.2(2) .
C100 S100 C101 97.7(2) .
O200 S200 C201 106.4(2) .
O200 S200 C200 106.6(3) .
C201 S200 C200 97.4(3) .
S310 C300 H30A 109.5 .
S310 C300 H30B 109.5 .
H30A C300 H30B 109.5 .
S310 C300 H30C 109.5 .
H30A C300 H30C 109.5 .
H30B C300 H30C 109.5 .
S310 C301 H30D 109.5 .
S310 C301 H30E 109.5 .
H30D C301 H30E 109.5 .
S310 C301 H30F 109.5 .
H30D C301 H30F 109.5 .
H30E C301 H30F 109.5 .
O300 S310 C300 101.0(4) .
O300 S310 C301 108.6(5) .
C300 S310 C301 97.8(6) .
S300 C310 H31A 109.5 .
S300 C310 H31B 109.5 .
H31A C310 H31B 109.5 .
S300 C310 H31C 109.5 .
H31A C310 H31C 109.5 .
H31B C310 H31C 109.5 .
S300 C311 H31D 109.5 .
S300 C311 H31E 109.5 .
H31D C311 H31E 109.5 .
S300 C311 H31F 109.5 .
H31D C311 H31F 109.5 .
H31E C311 H31F 109.5 .
O300 S300 C311 103.8(4) .
O300 S300 C310 104.1(5) .
C311 S300 C310 99.1(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.308(5) .
C1 C2 1.421(6) .
C1 C6 1.420(6) .
C2 C3 1.370(7) .
C2 H2 0.9300 .
C3 C4 1.387(7) .
C3 H3 0.9300 .
C4 C5 1.382(6) .
C4 H4 0.9300 .
C5 C6 1.404(6) .
C5 H5 0.9300 .
C6 C7 1.441(6) .
C7 N1 1.286(5) .
C7 H7 0.9300 .
C8 O2 1.301(5) .
C8 C9 1.418(5) .
C8 C13 1.436(6) .
C9 C10 1.368(6) .
C9 H9 0.9300 .
C10 C11 1.392(7) .
C10 H10 0.9300 .
C11 C12 1.378(6) .
C11 H11 0.9300 .
C12 C13 1.411(6) .
C12 H12 0.9300 .
C13 C14 1.443(5) .
C14 N2 1.296(5) .
C14 H14 0.9300 .
C15 C16 1.406(5) .
C15 C20 1.410(5) .
C15 N1 1.410(5) .
C16 C17 1.406(5) .
C16 N2 1.412(5) .
C17 C18 1.381(5) .
C17 H17 0.9300 .
C18 O4 1.359(5) .
C18 C19 1.412(5) .
C19 O3 1.365(4) .
C19 C20 1.373(5) .
C20 H20 0.9300 .
C21 O4 1.423(5) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O3 1.443(5) .
C22 C23 1.508(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.523(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.533(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C25 1.522(7) 3_356
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C100 S100 1.775(5) .
C100 H10D 0.9600 .
C100 H10E 0.9600 .
C100 H10F 0.9600 .
C101 S100 1.777(5) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C200 S200 1.784(5) .
C200 H20A 0.9600 .
C200 H20B 0.9600 .
C200 H20C 0.9600 .
C201 S200 1.765(6) .
C201 H20D 0.9600 .
C201 H20E 0.9600 .
C201 H20F 0.9600 .
N1 Zn1 2.072(3) .
N2 Zn1 2.092(3) .
O1 Zn1 1.971(3) .
O2 Zn1 1.975(3) .
O100 S100 1.532(3) .
O100 Zn1 2.054(3) .
O200 S200 1.502(4) .
O300 S310 1.466(5) .
O300 S300 1.593(5) .
C300 S310 1.796(11) .
C300 H30A 0.9600 .
C300 H30B 0.9600 .
C300 H30C 0.9600 .
C301 S310 1.809(13) .
C301 H30D 0.9600 .
C301 H30E 0.9600 .
C301 H30F 0.9600 .
C310 S300 1.768(13) .
C310 H31A 0.9600 .
C310 H31B 0.9600 .
C310 H31C 0.9600 .
C311 S300 1.732(11) .
C311 H31D 0.9600 .
C311 H31E 0.9600 .
C311 H31F 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -179.7(4) .
C6 C1 C2 C3 -0.6(7) .
C1 C2 C3 C4 -0.6(7) .
C2 C3 C4 C5 0.6(7) .
C3 C4 C5 C6 0.5(7) .
C4 C5 C6 C1 -1.6(7) .
C4 C5 C6 C7 179.4(4) .
O1 C1 C6 C5 -179.3(4) .
C2 C1 C6 C5 1.6(6) .
O1 C1 C6 C7 -0.5(7) .
C2 C1 C6 C7 -179.5(4) .
C5 C6 C7 N1 -179.5(4) .
C1 C6 C7 N1 1.5(7) .
O2 C8 C9 C10 177.5(4) .
C13 C8 C9 C10 -4.7(6) .
C8 C9 C10 C11 1.2(7) .
C9 C10 C11 C12 1.7(7) .
C10 C11 C12 C13 -1.0(7) .
C11 C12 C13 C8 -2.7(6) .
C11 C12 C13 C14 172.9(4) .
O2 C8 C13 C12 -177.1(4) .
C9 C8 C13 C12 5.3(6) .
O2 C8 C13 C14 7.7(6) .
C9 C8 C13 C14 -169.9(4) .
C12 C13 C14 N2 -176.2(4) .
C8 C13 C14 N2 -0.9(6) .
C20 C15 C16 C17 3.6(5) .
N1 C15 C16 C17 -175.0(3) .
C20 C15 C16 N2 -177.8(3) .
N1 C15 C16 N2 3.6(5) .
C15 C16 C17 C18 -2.3(6) .
N2 C16 C17 C18 179.2(4) .
C16 C17 C18 O4 178.3(4) .
C16 C17 C18 C19 -1.5(6) .
O4 C18 C19 O3 3.3(5) .
C17 C18 C19 O3 -176.9(3) .
O4 C18 C19 C20 -175.8(3) .
C17 C18 C19 C20 4.0(6) .
O3 C19 C20 C15 178.3(4) .
C18 C19 C20 C15 -2.7(6) .
C16 C15 C20 C19 -1.1(6) .
N1 C15 C20 C19 177.4(4) .
O3 C22 C23 C24 -174.6(3) .
C22 C23 C24 C25 174.5(3) .
C23 C24 C25 C25 177.8(4) 3_356
C6 C7 N1 C15 -176.2(4) .
C6 C7 N1 Zn1 6.7(6) .
C16 C15 N1 C7 166.7(4) .
C20 C15 N1 C7 -11.8(6) .
C16 C15 N1 Zn1 -15.8(4) .
C20 C15 N1 Zn1 165.7(3) .
C13 C14 N2 C16 176.1(4) .
C13 C14 N2 Zn1 -6.7(6) .
C15 C16 N2 C14 -172.2(4) .
C17 C16 N2 C14 6.3(6) .
C15 C16 N2 Zn1 10.2(4) .
C17 C16 N2 Zn1 -171.2(3) .
C2 C1 O1 Zn1 169.5(3) .
C6 C1 O1 Zn1 -9.5(6) .
C9 C8 O2 Zn1 171.8(3) .
C13 C8 O2 Zn1 -5.8(6) .
C20 C19 O3 C22 -4.7(6) .
C18 C19 O3 C22 176.3(3) .
C23 C22 O3 C19 -175.2(3) .
C17 C18 O4 C21 -1.9(6) .
C19 C18 O4 C21 177.9(3) .
C1 O1 Zn1 O2 171.7(4) .
C1 O1 Zn1 O100 -85.7(4) .
C1 O1 Zn1 N1 12.8(4) .
C1 O1 Zn1 N2 78.0(5) .
C8 O2 Zn1 O1 -153.6(3) .
C8 O2 Zn1 O100 102.6(3) .
C8 O2 Zn1 N1 -59.1(5) .
C8 O2 Zn1 N2 -0.5(4) .
S100 O100 Zn1 O1 -128.43(18) .
S100 O100 Zn1 O2 -33.6(2) .
S100 O100 Zn1 N1 139.78(19) .
S100 O100 Zn1 N2 59.1(2) .
C7 N1 Zn1 O1 -11.3(3) .
C15 N1 Zn1 O1 171.4(3) .
C7 N1 Zn1 O2 -106.2(4) .
C15 N1 Zn1 O2 76.4(4) .
C7 N1 Zn1 O100 91.9(3) .
C15 N1 Zn1 O100 -85.4(3) .
C7 N1 Zn1 N2 -166.5(3) .
C15 N1 Zn1 N2 16.1(2) .
C14 N2 Zn1 O1 100.8(4) .
C16 N2 Zn1 O1 -81.8(4) .
C14 N2 Zn1 O2 6.6(3) .
C16 N2 Zn1 O2 -176.0(3) .
C14 N2 Zn1 O100 -95.5(3) .
C16 N2 Zn1 O100 81.9(3) .
C14 N2 Zn1 N1 168.3(3) .
C16 N2 Zn1 N1 -14.2(2) .
Zn1 O100 S100 C100 91.7(2) .
Zn1 O100 S100 C101 -166.3(2) .
S300 O300 S310 C300 -35.5(4) .
S300 O300 S310 C301 66.6(5) .
S310 O300 S300 C311 -86.6(5) .
S310 O300 S300 C310 16.7(5) .
