#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:31:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180398 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/67/7206798.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_7206798
loop_
_publ_author_name
'Chen, Haiyan'
'Xiao, Dongrong'
'Fan, Linlin'
'He, Jianghong'
'Yan, Shiwei'
'Zhang, Guangju'
'Sun, Dianzhen'
'Ye, Zhongli'
'Yuan, Ruo'
'Wang, Enbo'
_publ_section_title
;
 Unusual self-threading and interdigitated architectures self-assembled
 from long flexible ligands and d10 metal salts
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7098
_journal_paper_doi               10.1039/c1ce05573a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C32 H21 N5 O6 S Zn'
_chemical_formula_weight         668.97
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.8320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.122(3)
_cell_length_b                   12.7390(14)
_cell_length_c                   20.106(2)
_cell_measurement_reflns_used    26363
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.26
_cell_volume                     5847.6(11)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX 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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26363
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.7043
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6719
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0405
_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)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                4783
_reflns_number_total             6719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05573a.txt
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5847.8(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206798
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 0.074849(11) 0.74905(2) 0.495849(13) 0.03696(11) Uani 1 1 d .
S1 S 0.12749(4) 0.60281(6) 0.92321(3) 0.0541(2) Uani 1 1 d .
C1 C 0.07938(13) 0.6268(3) 0.71332(15) 0.0701(10) Uani 1 1 d .
H1A H 0.0446 0.6220 0.6759 0.084 Uiso 1 1 calc R
C2 C 0.07872(14) 0.6127(3) 0.78145(16) 0.0731(10) Uani 1 1 d .
H2A H 0.0437 0.5982 0.7896 0.088 Uiso 1 1 calc R
C3 C 0.12962(12) 0.6200(2) 0.83646(13) 0.0452(6) Uani 1 1 d .
C4 C 0.18143(13) 0.6389(3) 0.82402(15) 0.0611(8) Uani 1 1 d .
H4A H 0.2162 0.6430 0.8615 0.073 Uiso 1 1 calc R
C5 C 0.18211(12) 0.6519(3) 0.75629(14) 0.0557(8) Uani 1 1 d .
H5A H 0.2175 0.6633 0.7483 0.067 Uiso 1 1 calc R
C6 C 0.13108(11) 0.64805(19) 0.70037(13) 0.0409(6) Uani 1 1 d .
C7 C 0.13062(13) 0.6706(2) 0.62673(13) 0.0449(6) Uani 1 1 d .
C8 C 0.12348(13) 0.7322(2) 0.95370(14) 0.0456(6) Uani 1 1 d .
C9 C 0.17145(15) 0.7751(3) 1.0010(2) 0.0733(10) Uani 1 1 d .
H9A H 0.2062 0.7372 1.0175 0.088 Uiso 1 1 calc R
C10 C 0.16806(13) 0.8762(3) 1.02442(18) 0.0744(11) Uani 1 1 d .
H10A H 0.2008 0.9057 1.0573 0.089 Uiso 1 1 calc R
C11 C 0.11781(10) 0.9339(2) 1.00057(12) 0.0402(6) Uani 1 1 d .
C12 C 0.06922(12) 0.8876(2) 0.95464(18) 0.0605(8) Uani 1 1 d .
H12A H 0.0342 0.9247 0.9392 0.073 Uiso 1 1 calc R
C13 C 0.07176(14) 0.7869(3) 0.93110(19) 0.0693(10) Uani 1 1 d .
H13A H 0.0385 0.7560 0.9000 0.083 Uiso 1 1 calc R
C14 C 0.11671(11) 1.0458(2) 1.02368(12) 0.0410(6) Uani 1 1 d .
C15 C -0.03946(11) 0.6355(2) 0.44462(13) 0.0433(6) Uani 1 1 d .
H15A H -0.0211 0.5915 0.4821 0.052 Uiso 1 1 calc R
C16 C -0.09461(10) 0.6093(2) 0.40137(12) 0.0420(6) Uani 1 1 d .
H16A H -0.1131 0.5493 0.4101 0.050 Uiso 1 1 calc R
C17 C -0.12249(10) 0.67339(19) 0.34458(12) 0.0371(5) Uani 1 1 d .
C18 C -0.09424(12) 0.7644(2) 0.33681(14) 0.0443(6) Uani 1 1 d .
H18A H -0.1122 0.8112 0.3008 0.053 Uiso 1 1 calc R
C19 C -0.03921(11) 0.7856(2) 0.38269(14) 0.0451(6) Uani 1 1 d .
H19A H -0.0208 0.8474 0.3768 0.054 Uiso 1 1 calc R
C20 C -0.18054(10) 0.6436(2) 0.29624(12) 0.0397(5) Uani 1 1 d .
C21 C -0.20273(10) 0.6454(2) 0.22370(13) 0.0398(5) Uani 1 1 d .
C22 C -0.17462(10) 0.6651(2) 0.17037(12) 0.0396(6) Uani 1 1 d .
C23 C -0.11487(11) 0.6545(2) 0.18598(13) 0.0448(6) Uani 1 1 d .
H23A H -0.0920 0.6336 0.2308 0.054 Uiso 1 1 calc R
C24 C -0.08900(11) 0.6746(2) 0.13591(13) 0.0444(6) Uani 1 1 d .
H24A H -0.0485 0.6684 0.1484 0.053 Uiso 1 1 calc R
C25 C -0.17629(13) 0.7050(3) 0.05397(15) 0.0709(10) Uani 1 1 d .
H25A H -0.1984 0.7189 0.0076 0.085 Uiso 1 1 calc R
C26 C -0.20550(12) 0.6880(3) 0.10165(15) 0.0703(10) Uani 1 1 d .
H26A H -0.2462 0.6920 0.0873 0.084 Uiso 1 1 calc R
C27 C -0.26888(10) 0.5884(2) 0.26855(13) 0.0432(6) Uani 1 1 d .
C28 C -0.32411(11) 0.5476(2) 0.27531(14) 0.0463(6) Uani 1 1 d .
C29 C -0.32225(13) 0.4943(3) 0.33588(16) 0.0643(8) Uani 1 1 d .
H29A H -0.2869 0.4840 0.3716 0.077 Uiso 1 1 calc R
C30 C -0.37353(15) 0.4570(3) 0.34214(18) 0.0715(9) Uani 1 1 d .
H30A H -0.3716 0.4201 0.3827 0.086 Uiso 1 1 calc R
C31 C -0.42708(12) 0.5209(3) 0.23646(18) 0.0635(8) Uani 1 1 d .
H31A H -0.4632 0.5302 0.2019 0.076 Uiso 1 1 calc R
C32 C -0.37799(11) 0.5613(2) 0.22415(16) 0.0523(7) Uani 1 1 d .
H32A H -0.3811 0.5967 0.1826 0.063 Uiso 1 1 calc R
N1 N -0.01104(9) 0.72149(17) 0.43516(10) 0.0375(5) Uani 1 1 d .
N2 N -0.11867(9) 0.70255(18) 0.07044(10) 0.0418(5) Uani 1 1 d .
N3 N -0.25943(9) 0.61105(18) 0.20772(11) 0.0423(5) Uani 1 1 d D
N4 N -0.22214(9) 0.60724(18) 0.32378(11) 0.0439(5) Uani 1 1 d .
N5 N -0.42582(11) 0.4698(2) 0.29433(16) 0.0698(8) Uani 1 1 d .
O1 O 0.07932(8) 0.68292(16) 0.58240(9) 0.0561(5) Uani 1 1 d .
O2 O 0.17652(9) 0.67797(18) 0.61377(11) 0.0652(6) Uani 1 1 d .
O3 O 0.15834(9) 1.08235(18) 1.07037(12) 0.0718(6) Uani 1 1 d .
O4 O 0.07199(8) 1.09873(15) 0.98965(10) 0.0551(5) Uani 1 1 d .
O5 O 0.07281(11) 0.55107(16) 0.91783(11) 0.0692(6) Uani 1 1 d .
O6 O 0.18221(11) 0.55810(18) 0.96470(10) 0.0739(7) Uani 1 1 d .
H3A H -0.2805(12) 0.602(3) 0.1628(7) 0.079(11) Uiso 1 1 d 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
O1 Zn1 O4 119.36(9) . 6_575
O1 Zn1 N2 125.49(9) . 2
O4 Zn1 N2 105.26(9) 6_575 2
O1 Zn1 N1 102.39(8) . .
O4 Zn1 N1 97.10(8) 6_575 .
N2 Zn1 N1 101.37(8) 2 .
O6 S1 O5 120.59(15) . .
O6 S1 C8 108.15(14) . .
O5 S1 C8 107.41(14) . .
O6 S1 C3 107.94(13) . .
O5 S1 C3 107.32(13) . .
C8 S1 C3 104.30(13) . .
C6 C1 C2 120.7(3) . .
C6 C1 H1A 119.6 . .
C2 C1 H1A 119.6 . .
C3 C2 C1 119.8(3) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C2 C3 C4 119.9(3) . .
C2 C3 S1 118.9(2) . .
C4 C3 S1 121.2(2) . .
C3 C4 C5 120.2(3) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
C6 C5 C4 120.8(3) . .
C6 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C5 C6 C1 118.5(2) . .
C5 C6 C7 121.2(2) . .
C1 C6 C7 120.2(2) . .
O2 C7 O1 125.6(2) . .
O2 C7 C6 120.4(2) . .
O1 C7 C6 114.0(2) . .
C9 C8 C13 120.5(3) . .
C9 C8 S1 119.3(2) . .
C13 C8 S1 120.2(2) . .
C8 C9 C10 119.0(3) . .
C8 C9 H9A 120.5 . .
C10 C9 H9A 120.5 . .
C11 C10 C9 121.7(3) . .
C11 C10 H10A 119.2 . .
C9 C10 H10A 119.2 . .
C10 C11 C12 118.4(3) . .
C10 C11 C14 120.3(2) . .
C12 C11 C14 121.3(2) . .
C11 C12 C13 120.6(3) . .
C11 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C8 C13 C12 119.8(3) . .
C8 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
O3 C14 O4 123.8(3) . .
O3 C14 C11 120.4(2) . .
O4 C14 C11 115.7(2) . .
N1 C15 C16 123.0(2) . .
N1 C15 H15A 118.5 . .
C16 C15 H15A 118.5 . .
C15 C16 C17 119.4(2) . .
C15 C16 H16A 120.3 . .
C17 C16 H16A 120.3 . .
C18 C17 C16 117.5(2) . .
C18 C17 C20 122.7(2) . .
C16 C17 C20 119.8(2) . .
C19 C18 C17 119.6(2) . .
C19 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
N1 C19 C18 123.0(2) . .
N1 C19 H19A 118.5 . .
C18 C19 H19A 118.5 . .
N4 C20 C21 110.3(2) . .
N4 C20 C17 118.9(2) . .
C21 C20 C17 130.8(2) . .
N3 C21 C20 105.0(2) . .
N3 C21 C22 123.1(2) . .
C20 C21 C22 131.5(2) . .
C26 C22 C23 116.0(2) . .
C26 C22 C21 123.0(2) . .
C23 C22 C21 120.9(2) . .
C24 C23 C22 120.4(2) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
N2 C24 C23 123.5(2) . .
N2 C24 H24A 118.3 . .
C23 C24 H24A 118.3 . .
N2 C25 C26 123.7(3) . .
N2 C25 H25A 118.2 . .
C26 C25 H25A 118.2 . .
C22 C26 C25 120.0(3) . .
C22 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
N4 C27 N3 112.0(2) . .
N4 C27 C28 122.4(2) . .
N3 C27 C28 125.6(2) . .
C29 C28 C32 118.2(2) . .
C29 C28 C27 118.7(2) . .
C32 C28 C27 123.1(3) . .
C30 C29 C28 118.6(3) . .
C30 C29 H29A 120.7 . .
C28 C29 H29A 120.7 . .
N5 C30 C29 124.5(3) . .
N5 C30 H30A 117.7 . .
C29 C30 H30A 117.7 . .
N5 C31 C32 124.1(3) . .
N5 C31 H31A 117.9 . .
C32 C31 H31A 117.9 . .
C28 C32 C31 118.2(3) . .
C28 C32 H32A 120.9 . .
C31 C32 H32A 120.9 . .
C19 N1 C15 117.4(2) . .
C19 N1 Zn1 121.37(17) . .
C15 N1 Zn1 121.14(17) . .
C25 N2 C24 116.2(2) . .
C25 N2 Zn1 123.71(18) . 2
C24 N2 Zn1 119.92(17) . 2
C27 N3 C21 107.7(2) . .
C27 N3 H3A 133(2) . .
C21 N3 H3A 119(2) . .
C27 N4 C20 105.0(2) . .
C31 N5 C30 116.4(3) . .
C7 O1 Zn1 116.58(17) . .
C14 O4 Zn1 119.29(17) . 6_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9047(18) .
Zn1 O4 1.943(2) 6_575
Zn1 N2 2.038(2) 2
Zn1 N1 2.067(2) .
S1 O6 1.432(2) .
S1 O5 1.447(2) .
S1 C8 1.772(3) .
S1 C3 1.775(3) .
C1 C6 1.380(4) .
C1 C2 1.387(4) .
C1 H1A 0.9300 .
C2 C3 1.365(4) .
C2 H2A 0.9300 .
C3 C4 1.373(4) .
C4 C5 1.377(4) .
C4 H4A 0.9300 .
C5 C6 1.374(4) .
C5 H5A 0.9300 .
C6 C7 1.505(3) .
C7 O2 1.220(3) .
C7 O1 1.280(3) .
C8 C9 1.353(4) .
C8 C13 1.372(4) .
C9 C10 1.383(5) .
C9 H9A 0.9300 .
C10 C11 1.365(4) .
C10 H10A 0.9300 .
C11 C12 1.369(4) .
C11 C14 1.503(4) .
C12 C13 1.376(4) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 O3 1.224(3) .
C14 O4 1.269(3) .
C15 N1 1.338(3) .
C15 C16 1.375(3) .
C15 H15A 0.9300 .
C16 C17 1.388(3) .
C16 H16A 0.9300 .
C17 C18 1.379(3) .
C17 C20 1.473(3) .
C18 C19 1.377(4) .
C18 H18A 0.9300 .
C19 N1 1.334(3) .
C19 H19A 0.9300 .
C20 N4 1.374(3) .
C20 C21 1.382(3) .
C21 N3 1.372(3) .
C21 C22 1.463(3) .
C22 C26 1.373(4) .
C22 C23 1.379(3) .
C23 C24 1.369(4) .
C23 H23A 0.9300 .
C24 N2 1.328(3) .
C24 H24A 0.9300 .
C25 N2 1.321(3) .
C25 C26 1.378(4) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 N4 1.324(3) .
C27 N3 1.346(3) .
C27 C28 1.476(3) .
C28 C29 1.383(4) .
C28 C32 1.384(4) .
C29 C30 1.369(4) .
C29 H29A 0.9300 .
C30 N5 1.326(4) .
C30 H30A 0.9300 .
C31 N5 1.325(4) .
C31 C32 1.385(4) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
N2 Zn1 2.038(2) 2
N3 H3A 0.889(10) .
O4 Zn1 1.943(2) 6_576
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O3 0.889(10) 1.981(12) 2.856(3) 168(3) 3_444
