#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/84/4508497.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_4508497
loop_
_publ_author_name
'Qin, Ling'
'Zhang, Mingdao'
'Yang, Qingxiang'
'Li, Yizhi'
'Zheng, Hegen'
_publ_section_title
;
 Three 2D/2D → 2D or 3D Coordination Polymers: Parallel
 Stacked, Interpenetration, and Polycatenated
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5045
_journal_paper_doi               10.1021/cg401207s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C42 H28 N3 O6 S Zn'
_chemical_formula_sum            'C42 H28 N3 O6 S Zn'
_chemical_formula_weight         768.10
_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                105.578(2)
_cell_angle_beta                 105.825(2)
_cell_angle_gamma                92.342(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4023(10)
_cell_length_b                   13.7749(13)
_cell_length_c                   15.7837(14)
_cell_measurement_reflns_used    4411
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.907
_cell_measurement_theta_min      2.407
_cell_volume                     2280.0(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12872
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.8955
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7979
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0782P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                5773
_reflns_number_total             7979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401207s_si_002.cif
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     ' -P1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508497
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
C1 C 0.2541(4) 0.4952(3) 0.4706(3) 0.0807(13) Uani 1 1 d .
H1 H 0.3086 0.4611 0.5041 0.097 Uiso 1 1 calc R
C2 C 0.1937(4) 0.5654(3) 0.5171(3) 0.0782(13) Uani 1 1 d .
H2 H 0.2074 0.5770 0.5800 0.094 Uiso 1 1 calc R
C3 C 0.1137(3) 0.6181(3) 0.4708(2) 0.0527(8) Uani 1 1 d .
C4 C 0.0973(3) 0.5946(3) 0.3776(2) 0.0654(10) Uani 1 1 d .
H4 H 0.0436 0.6281 0.3428 0.078 Uiso 1 1 calc R
C5 C 0.1585(3) 0.5229(3) 0.3356(2) 0.0612(10) Uani 1 1 d .
H5 H 0.1433 0.5079 0.2722 0.073 Uiso 1 1 calc R
C6 C 0.0491(3) 0.6964(3) 0.5185(2) 0.0496(8) Uani 1 1 d .
C7 C 0.0009(4) 0.6819(3) 0.5869(2) 0.0605(9) Uani 1 1 d .
H7 H 0.0100 0.6220 0.6032 0.073 Uiso 1 1 calc R
C8 C -0.0596(3) 0.7534(3) 0.6306(2) 0.0560(9) Uani 1 1 d .
H8 H -0.0922 0.7412 0.6753 0.067 Uiso 1 1 calc R
C9 C -0.0723(3) 0.8438(2) 0.6086(2) 0.0430(7) Uani 1 1 d .
C10 C -0.0237(3) 0.8603(3) 0.5414(2) 0.0506(8) Uani 1 1 d .
H10 H -0.0303 0.9213 0.5267 0.061 Uiso 1 1 calc R
C11 C 0.0343(3) 0.7867(3) 0.4963(2) 0.0522(8) Uani 1 1 d .
H11 H 0.0642 0.7979 0.4501 0.063 Uiso 1 1 calc R
C12 C -0.2029(3) 0.9818(2) 0.6132(2) 0.0422(7) Uani 1 1 d .
C13 C -0.2052(3) 1.0831(3) 0.6584(2) 0.0512(8) Uani 1 1 d .
H13 H -0.1582 1.1105 0.7194 0.061 Uiso 1 1 calc R
C14 C -0.2765(3) 1.1432(3) 0.6137(2) 0.0506(8) Uani 1 1 d .
H14 H -0.2768 1.2106 0.6454 0.061 Uiso 1 1 calc R
C15 C -0.3476(3) 1.1055(2) 0.5228(2) 0.0417(7) Uani 1 1 d .
C16 C -0.3446(3) 1.0041(3) 0.4783(2) 0.0513(8) Uani 1 1 d .
H16 H -0.3909 0.9768 0.4170 0.062 Uiso 1 1 calc R
C17 C -0.2752(3) 0.9434(3) 0.5224(2) 0.0514(8) Uani 1 1 d .
H17 H -0.2765 0.8755 0.4911 0.062 Uiso 1 1 calc R
C18 C -0.4211(3) 1.1707(2) 0.4750(2) 0.0434(7) Uani 1 1 d .
C19 C -0.4427(4) 1.2648(3) 0.5210(3) 0.0837(14) Uani 1 1 d .
H19 H -0.4111 1.2884 0.5847 0.100 Uiso 1 1 calc R
C20 C -0.5100(4) 1.3243(3) 0.4744(3) 0.0829(14) Uani 1 1 d .
H20 H -0.5189 1.3885 0.5086 0.099 Uiso 1 1 calc R
C21 C -0.5414(5) 1.2085(3) 0.3412(3) 0.0957(16) Uani 1 1 d .
H21 H -0.5763 1.1866 0.2777 0.115 Uiso 1 1 calc R
C22 C -0.4717(5) 1.1450(3) 0.3814(3) 0.097 Uani 1 1 d .
H22 H -0.4585 1.0838 0.3446 0.116 Uiso 1 1 calc R
C23 C -0.0928(3) 0.9424(2) 0.7555(2) 0.0447(7) Uani 1 1 d .
C24 C 0.0262(3) 0.9399(2) 0.8035(2) 0.0476(8) Uani 1 1 d .
H24 H 0.0839 0.9238 0.7718 0.057 Uiso 1 1 calc R
C25 C 0.0621(3) 0.9611(3) 0.8981(2) 0.0490(8) Uani 1 1 d .
H25 H 0.1434 0.9577 0.9287 0.059 Uiso 1 1 calc R
C26 C -0.0200(3) 0.9871(2) 0.9486(2) 0.0425(7) Uani 1 1 d .
C27 C -0.1390(3) 0.9895(3) 0.8996(2) 0.0592(9) Uani 1 1 d .
H27 H -0.1961 1.0076 0.9315 0.071 Uiso 1 1 calc R
C28 C -0.1771(3) 0.9662(3) 0.8049(2) 0.0583(9) Uani 1 1 d .
H28 H -0.2591 0.9665 0.7740 0.070 Uiso 1 1 calc R
C29 C 0.1979(4) 0.2962(3) 0.1329(3) 0.0635(10) Uani 1 1 d .
C30 C 0.1970(3) 0.2455(3) 0.0350(2) 0.0542(8) Uani 1 1 d .
C31 C 0.1070(3) 0.2584(3) -0.0377(2) 0.0653(10) Uani 1 1 d .
H31 H 0.0420 0.2935 -0.0270 0.078 Uiso 1 1 calc R
C32 C 0.1125(4) 0.2196(3) -0.1267(2) 0.0651(10) Uani 1 1 d .
H32 H 0.0522 0.2296 -0.1757 0.078 Uiso 1 1 calc R
C33 C 0.2064(3) 0.1668(3) -0.1425(2) 0.0522(8) Uani 1 1 d .
C34 C 0.2962(4) 0.1494(3) -0.0712(2) 0.0626(9) Uani 1 1 d .
H34 H 0.3589 0.1116 -0.0825 0.075 Uiso 1 1 calc R
C35 C 0.2900(4) 0.1902(3) 0.0179(2) 0.0626(10) Uani 1 1 d .
H35 H 0.3500 0.1800 0.0669 0.075 Uiso 1 1 calc R
C36 C 0.3104(4) 0.2187(3) -0.2658(2) 0.0601(9) Uani 1 1 d .
C37 C 0.2570(4) 0.2875(3) -0.3070(3) 0.0778(12) Uani 1 1 d .
H37 H 0.1722 0.2829 -0.3307 0.093 Uiso 1 1 calc R
C38 C 0.3364(5) 0.3671(4) -0.3123(3) 0.0838(12) Uani 1 1 d U
H38 H 0.3038 0.4148 -0.3412 0.101 Uiso 1 1 calc R
C39 C 0.4608(4) 0.3729(3) -0.2747(3) 0.0750(12) Uani 1 1 d U
C40 C 0.5085(4) 0.3042(4) -0.2338(3) 0.0902(14) Uani 1 1 d .
H40 H 0.5929 0.3101 -0.2071 0.108 Uiso 1 1 calc R
C41 C 0.4338(4) 0.2249(4) -0.2309(3) 0.0832(13) Uani 1 1 d .
H41 H 0.4681 0.1756 -0.2051 0.100 Uiso 1 1 calc R
C42 C 0.5492(5) 0.4593(4) -0.2795(3) 0.0786(12) Uani 1 1 d U
O1 O 0.2944(3) 0.2920(2) 0.19388(17) 0.0753(8) Uani 1 1 d .
O2 O 0.1124(3) 0.3410(3) 0.1484(2) 0.1057(11) Uani 1 1 d .
O3 O 0.0964(3) 0.1116(2) -0.31926(16) 0.0822(9) Uani 1 1 d .
O4 O 0.2821(3) 0.0327(2) -0.2611(2) 0.0886(9) Uani 1 1 d .
O5 O 0.5057(3) 0.5088(2) -0.3299(2) 0.075 Uani 1 1 d .
O6 O 0.6567(3) 0.4687(3) -0.2347(3) 0.1102(12) Uani 1 1 d .
N1 N -0.1289(2) 0.9196(2) 0.65814(17) 0.0471(6) Uani 1 1 d .
N2 N 0.2390(3) 0.4733(2) 0.38054(19) 0.0520(7) Uani 1 1 d .
N3 N -0.5626(2) 1.2983(2) 0.38608(17) 0.0447(6) Uani 1 1 d .
S1 S 0.21600(10) 0.11910(8) -0.25612(6) 0.0653(3) Uani 1 1 d .
Zn1 Zn 0.34795(3) 0.39021(3) 0.31315(2) 0.04434(14) Uani 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
N2 C1 C2 123.8(3) . .
N2 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 120.1(4) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 115.9(3) . .
C2 C3 C6 121.9(3) . .
C4 C3 C6 122.2(3) . .
C5 C4 C3 121.0(3) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
N2 C5 C4 123.4(3) . .
N2 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C11 C6 C7 117.5(3) . .
C11 C6 C3 121.0(3) . .
C7 C6 C3 121.5(3) . .
C8 C7 C6 121.8(3) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C7 C8 C9 120.1(3) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 119.1(3) . .
C8 C9 N1 119.5(3) . .
C10 C9 N1 121.3(3) . .
C11 C10 C9 120.2(3) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C6 121.3(3) . .
C10 C11 H11 119.3 . .
C6 C11 H11 119.3 . .
C17 C12 C13 117.9(3) . .
C17 C12 N1 120.9(3) . .
C13 C12 N1 121.2(3) . .
C14 C13 C12 120.7(3) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 121.6(3) . .
C13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C14 C15 C16 117.2(3) . .
C14 C15 C18 121.2(3) . .
C16 C15 C18 121.6(3) . .
C17 C16 C15 121.7(3) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C12 120.9(3) . .
C16 C17 H17 119.5 . .
C12 C17 H17 119.5 . .
C22 C18 C19 114.0(3) . .
C22 C18 C15 123.7(3) . .
C19 C18 C15 122.3(3) . .
C20 C19 C18 120.9(4) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
N3 C20 C19 125.2(4) . .
N3 C20 H20 117.4 . .
C19 C20 H20 117.4 . .
N3 C21 C22 124.8(4) . .
N3 C21 H21 117.6 . .
C22 C21 H21 117.6 . .
C18 C22 C21 120.8(4) . .
C18 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C28 118.0(3) . .
C24 C23 N1 120.7(3) . .
C28 C23 N1 121.3(3) . .
C23 C24 C25 121.2(3) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C24 C25 C26 121.6(3) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C27 C26 C25 116.6(3) . .
C27 C26 C26 121.9(3) . 2_577
C25 C26 C26 121.5(3) . 2_577
C26 C27 C28 122.6(3) . .
C26 C27 H27 118.7 . .
C28 C27 H27 118.7 . .
C27 C28 C23 120.0(3) . .
C27 C28 H28 120.0 . .
C23 C28 H28 120.0 . .
O2 C29 O1 124.7(4) . .
O2 C29 C30 120.4(4) . .
O1 C29 C30 114.9(4) . .
C31 C30 C35 119.2(3) . .
C31 C30 C29 120.5(3) . .
C35 C30 C29 120.3(3) . .
C30 C31 C32 120.3(4) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C33 C32 C31 119.9(3) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 121.3(3) . .
C32 C33 S1 120.2(3) . .
C34 C33 S1 118.6(3) . .
C33 C34 C35 118.0(4) . .
C33 C34 H34 121.0 . .
C35 C34 H34 121.0 . .
C30 C35 C34 121.3(3) . .
C30 C35 H35 119.3 . .
C34 C35 H35 119.3 . .
C41 C36 C37 121.7(4) . .
C41 C36 S1 119.0(3) . .
C37 C36 S1 119.3(3) . .
C36 C37 C38 117.4(4) . .
C36 C37 H37 121.3 . .
C38 C37 H37 121.3 . .
C39 C38 C37 119.6(4) . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
C40 C39 C38 120.6(4) . .
C40 C39 C42 118.9(4) . .
C38 C39 C42 120.5(4) . .
C39 C40 C41 120.6(4) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C36 C41 C40 120.0(4) . .
C36 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
O5 C42 O6 125.6(5) . .
O5 C42 C39 116.8(4) . .
O6 C42 C39 117.6(4) . .
O5 C42 Zn1 50.3(2) . 2_665
O6 C42 Zn1 75.3(3) . 2_665
C39 C42 Zn1 167.1(3) . 2_665
C29 O1 Zn1 122.4(3) . .
C42 O5 Zn1 102.7(3) . 2_665
C12 N1 C23 120.9(2) . .
C12 N1 C9 120.4(2) . .
C23 N1 C9 117.9(2) . .
C5 N2 C1 115.7(3) . .
C5 N2 Zn1 118.4(2) . .
C1 N2 Zn1 125.0(2) . .
C20 N3 C21 114.2(3) . .
C20 N3 Zn1 125.9(2) . 1_465
C21 N3 Zn1 119.3(2) . 1_465
O4 S1 O3 120.26(19) . .
O4 S1 C33 108.75(17) . .
O3 S1 C33 108.52(17) . .
O4 S1 C36 107.58(19) . .
O3 S1 C36 107.83(18) . .
C33 S1 C36 102.46(16) . .
O1 Zn1 O5 113.64(12) . 2_665
O1 Zn1 N2 126.44(12) . .
O5 Zn1 N2 105.04(11) 2_665 .
O1 Zn1 N3 98.17(10) . 1_645
O5 Zn1 N3 99.12(12) 2_665 1_645
N2 Zn1 N3 111.00(10) . 1_645
O1 Zn1 C42 102.04(13) . 2_665
O5 Zn1 C42 26.98(13) 2_665 2_665
N2 Zn1 C42 95.94(13) . 2_665
N3 Zn1 C42 125.80(14) 1_645 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.332(5) .
C1 C2 1.376(5) .
C1 H1 0.9300 .
C2 C3 1.368(5) .
C2 H2 0.9300 .
C3 C4 1.375(5) .
C3 C6 1.484(4) .
C4 C5 1.365(5) .
C4 H4 0.9300 .
C5 N2 1.330(4) .
C5 H5 0.9300 .
C6 C11 1.385(5) .
C6 C7 1.391(5) .
C7 C8 1.368(5) .
C7 H7 0.9300 .
C8 C9 1.384(4) .
C8 H8 0.9300 .
C9 C10 1.387(4) .
C9 N1 1.418(4) .
C10 C11 1.377(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C17 1.388(4) .
C12 C13 1.391(4) .
C12 N1 1.417(4) .
C13 C14 1.378(4) .
C13 H13 0.9300 .
C14 C15 1.385(4) .
C14 H14 0.9300 .
C15 C16 1.392(4) .
C15 C18 1.469(4) .
C16 C17 1.370(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C22 1.371(5) .
C18 C19 1.373(5) .
C19 C20 1.367(5) .
C19 H19 0.9300 .
C20 N3 1.300(5) .
C20 H20 0.9300 .
C21 N3 1.318(5) .
C21 C22 1.369(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.369(4) .
C23 C28 1.391(4) .
C23 N1 1.419(4) .
C24 C25 1.381(4) .
C24 H24 0.9300 .
C25 C26 1.386(4) .
C25 H25 0.9300 .
C26 C27 1.373(5) .
C26 C26 1.497(6) 2_577
C27 C28 1.380(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O2 1.221(5) .
C29 O1 1.263(4) .
C29 C30 1.512(5) .
C30 C31 1.372(5) .
C30 C35 1.374(5) .
C31 C32 1.383(5) .
C31 H31 0.9300 .
C32 C33 1.359(5) .
C32 H32 0.9300 .
C33 C34 1.381(5) .
C33 S1 1.772(3) .
C34 C35 1.390(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C41 1.354(5) .
C36 C37 1.362(6) .
C36 S1 1.774(4) .
C37 C38 1.428(6) .
C37 H37 0.9300 .
C38 C39 1.370(6) .
C38 H38 0.9300 .
C39 C40 1.336(6) .
C39 C42 1.559(6) .
C40 C41 1.376(6) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O5 1.203(5) .
C42 O6 1.219(5) .
C42 Zn1 2.586(5) 2_665
O1 Zn1 1.919(2) .
O3 S1 1.434(3) .
O4 S1 1.431(3) .
O5 Zn1 2.040(3) 2_665
N2 Zn1 2.041(3) .
N3 Zn1 2.053(3) 1_465
Zn1 O5 2.040(3) 2_665
Zn1 N3 2.053(3) 1_645
Zn1 C42 2.586(5) 2_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.035 0.494 1.000 762 43 ' '
