#------------------------------------------------------------------------------
#$Date: 2020-05-16 08:18:03 +0300 (Sat, 16 May 2020) $
#$Revision: 252091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108606.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108606
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Ji, Ning-Ning'
'Hu, Hai-Liang'
_publ_section_title
;
 A new ZnII metallocryptand with unprecedented diflexure helix induced
 by V-shaped diimidazole building blocks
;
_journal_coeditor_code           UM5038SUP1
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620004217
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C52 H32 N8 O8 S2 Zn2'
_chemical_formula_sum            'C52 H32 N8 O8 S2 Zn2'
_chemical_formula_weight         1091.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.612(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8461(13)
_cell_length_b                   20.359(3)
_cell_length_c                   29.189(5)
_cell_measurement_reflns_used    8828
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.44
_cell_volume                     4647.5(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31577
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.676
_diffrn_reflns_theta_min         1.400
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+0.1132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8066
_reflns_number_total             10807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            um5038sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108606
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.814
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.35966(4) 0.03133(2) 0.39527(2) 0.03881(9) Uani 1 1 d . . . . .
Zn2 Zn 0.21940(4) 0.17720(2) 0.08552(2) 0.04737(10) Uani 1 1 d . . . . .
S1 S 0.91495(10) 0.43000(3) 0.30804(3) 0.05454(19) Uani 1 1 d . . . . .
S2 S 0.79685(9) -0.23573(3) 0.15215(2) 0.04759(17) Uani 1 1 d . . . . .
O1 O 0.1771(2) 0.05273(10) 0.34737(5) 0.0493(5) Uani 1 1 d . . . . .
O2 O 0.3569(2) 0.08826(11) 0.29806(6) 0.0569(5) Uani 1 1 d . . . . .
O3 O -0.1255(4) 0.12198(15) 0.11732(8) 0.0993(9) Uani 1 1 d . . . . .
O4 O 0.1339(4) 0.15504(12) 0.14420(7) 0.0738(7) Uani 1 1 d . . . . .
O5 O 0.2463(3) -0.02961(9) 0.43215(6) 0.0497(5) Uani 1 1 d . . . . .
O6 O 0.2959(2) 0.02594(9) 0.49738(6) 0.0498(5) Uani 1 1 d . . . . .
O7 O -0.0866(2) -0.22912(10) 0.42148(7) 0.0548(5) Uani 1 1 d . . . . .
O8 O -0.1542(3) -0.28049(10) 0.48192(7) 0.0698(6) Uani 1 1 d . . . . .
N1 N 0.4757(3) 0.11547(10) 0.41465(7) 0.0387(5) Uani 1 1 d . . . . .
N2 N 0.6170(2) 0.20721(10) 0.40527(6) 0.0350(4) Uani 1 1 d . . . . .
N3 N 0.6395(3) 0.27561(12) 0.14692(7) 0.0482(6) Uani 1 1 d . . . . .
N4 N 0.4498(3) 0.21643(13) 0.10585(7) 0.0506(6) Uani 1 1 d . . . . .
N5 N 0.5388(3) -0.02786(10) 0.36933(7) 0.0412(5) Uani 1 1 d . . . . .
N6 N 0.6670(2) -0.09433(10) 0.32342(6) 0.0361(4) Uani 1 1 d . . . . .
N7 N 0.4185(3) -0.00892(11) 0.06894(7) 0.0464(5) Uani 1 1 d . . . . .
N8 N 0.2891(3) 0.08710(12) 0.06313(7) 0.0546(6) Uani 1 1 d . . . . .
C1 C 0.2123(3) 0.07614(12) 0.30883(8) 0.0399(6) Uani 1 1 d . . . . .
C2 C 0.0596(3) 0.08804(12) 0.27469(8) 0.0378(5) Uani 1 1 d . . . . .
C3 C 0.0879(3) 0.10482(11) 0.22975(8) 0.0399(6) Uani 1 1 d . . . . .
H3 H 0.1992 0.1101 0.2216 0.048 Uiso 1 1 calc R U . . .
C4 C -0.0475(4) 0.11373(12) 0.19706(9) 0.0453(6) Uani 1 1 d . . . . .
C5 C -0.2129(4) 0.10575(15) 0.20957(11) 0.0585(8) Uani 1 1 d . . . . .
H5 H -0.3047 0.1109 0.1876 0.070 Uiso 1 1 calc R U . . .
C6 C -0.2428(4) 0.09023(17) 0.25431(11) 0.0611(8) Uani 1 1 d . . . . .
H6 H -0.3543 0.0863 0.2627 0.073 Uiso 1 1 calc R U . . .
C7 C -0.1064(4) 0.08062(14) 0.28642(10) 0.0514(7) Uani 1 1 d . . . . .
H7 H -0.1264 0.0690 0.3163 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0152(5) 0.13102(15) 0.14860(10) 0.0622(8) Uani 1 1 d . . . . .
C9 C 0.2332(3) -0.02033(12) 0.47547(8) 0.0354(5) Uani 1 1 d . . . . .
C10 C 0.1331(3) -0.07262(11) 0.49774(7) 0.0299(5) Uani 1 1 d . . . . .
C11 C 0.0608(3) -0.12440(11) 0.47247(7) 0.0315(5) Uani 1 1 d . . . . .
H11 H 0.0698 -0.1254 0.4409 0.038 Uiso 1 1 calc R U . . .
C12 C -0.0244(3) -0.17462(11) 0.49259(8) 0.0335(5) Uani 1 1 d . . . . .
C13 C -0.0415(3) -0.17201(12) 0.53986(8) 0.0399(6) Uani 1 1 d . . . . .
H13 H -0.0978 -0.2056 0.5541 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0249(3) -0.11980(13) 0.56549(8) 0.0419(6) Uani 1 1 d . . . . .
H14 H 0.0107 -0.1177 0.5968 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1132(3) -0.07001(12) 0.54467(7) 0.0366(5) Uani 1 1 d . . . . .
H15 H 0.1589 -0.0351 0.5621 0.044 Uiso 1 1 calc R U . . .
C16 C -0.0931(3) -0.23061(12) 0.46397(9) 0.0430(6) Uani 1 1 d . . . . .
C17 C 0.4970(3) 0.14724(13) 0.45611(8) 0.0432(6) Uani 1 1 d . . . . .
H17 H 0.4578 0.1324 0.4835 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5838(3) 0.20338(13) 0.45086(8) 0.0438(6) Uani 1 1 d . . . . .
H18 H 0.6154 0.2339 0.4737 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5492(3) 0.15290(12) 0.38534(8) 0.0393(5) Uani 1 1 d . . . . .
H19 H 0.5536 0.1429 0.3544 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6991(3) 0.25960(12) 0.38286(8) 0.0370(5) Uani 1 1 d . . . . .
C21 C 0.7839(3) 0.30856(14) 0.40940(9) 0.0449(6) Uani 1 1 d . . . . .
H21 H 0.7930 0.3051 0.4413 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8541(3) 0.36181(13) 0.38890(10) 0.0492(7) Uani 1 1 d . . . . .
H22 H 0.9096 0.3945 0.4067 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8406(3) 0.36608(12) 0.34090(9) 0.0416(6) Uani 1 1 d . . . . .
C24 C 0.7617(3) 0.31598(12) 0.31435(9) 0.0376(5) Uani 1 1 d . . . . .
C25 C 0.6880(3) 0.26257(12) 0.33566(8) 0.0359(5) Uani 1 1 d . . . . .
H25 H 0.6324 0.2296 0.3182 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7638(3) 0.32861(12) 0.26579(9) 0.0386(5) Uani 1 1 d . . . . .
C27 C 0.8456(3) 0.38914(13) 0.25715(10) 0.0444(6) Uani 1 1 d . . . . .
C28 C 0.8655(4) 0.40950(14) 0.21240(11) 0.0528(7) Uani 1 1 d . . . . .
H28 H 0.9229 0.4484 0.2070 0.063 Uiso 1 1 calc R U . . .
C29 C 0.8001(4) 0.37192(14) 0.17669(11) 0.0526(7) Uani 1 1 d . . . . .
H29 H 0.8108 0.3857 0.1467 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7167(3) 0.31258(13) 0.18459(9) 0.0435(6) Uani 1 1 d . . . . .
C31 C 0.7024(3) 0.29022(13) 0.22892(8) 0.0409(6) Uani 1 1 d . . . . .
H31 H 0.6520 0.2498 0.2339 0.049 Uiso 1 1 calc R U . . .
C32 C 0.6858(5) 0.2727(3) 0.10262(12) 0.0992(16) Uani 1 1 d . . . . .
H32 H 0.7830 0.2913 0.0917 0.119 Uiso 1 1 calc R U . . .
C33 C 0.5676(5) 0.2385(3) 0.07825(11) 0.0966(15) Uani 1 1 d . . . . .
H33 H 0.5656 0.2309 0.0468 0.116 Uiso 1 1 calc R U . . .
C34 C 0.4980(3) 0.23956(13) 0.14651(8) 0.0434(6) Uani 1 1 d . . . . .
H34 H 0.4397 0.2317 0.1725 0.052 Uiso 1 1 calc R U . . .
C35 C 0.6468(4) -0.06929(14) 0.39504(9) 0.0527(7) Uani 1 1 d . . . . .
H35 H 0.6628 -0.0690 0.4270 0.063 Uiso 1 1 calc R U . . .
C36 C 0.7248(4) -0.10964(15) 0.36800(9) 0.0541(7) Uani 1 1 d . . . . .
H36 H 0.8036 -0.1421 0.3773 0.065 Uiso 1 1 calc R U . . .
C37 C 0.5551(3) -0.04427(13) 0.32643(8) 0.0382(5) Uani 1 1 d . . . . .
H37 H 0.4970 -0.0240 0.3012 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7039(3) -0.12878(11) 0.28246(8) 0.0339(5) Uani 1 1 d . . . . .
C39 C 0.7892(3) -0.18894(12) 0.28643(9) 0.0419(6) Uani 1 1 d . . . . .
H39 H 0.8240 -0.2052 0.3154 0.050 Uiso 1 1 calc R U . . .
C40 C 0.8223(3) -0.22417(12) 0.24840(9) 0.0437(6) Uani 1 1 d . . . . .
H40 H 0.8801 -0.2640 0.2513 0.052 Uiso 1 1 calc R U . . .
C41 C 0.7675(3) -0.19927(12) 0.20494(9) 0.0390(5) Uani 1 1 d . . . . .
C42 C 0.6827(3) -0.13846(11) 0.20070(8) 0.0337(5) Uani 1 1 d . . . . .
C43 C 0.6525(3) -0.10286(11) 0.23999(8) 0.0352(5) Uani 1 1 d . . . . .
H43 H 0.5984 -0.0622 0.2376 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6430(3) -0.12121(12) 0.15300(8) 0.0350(5) Uani 1 1 d . . . . .
C45 C 0.5517(3) -0.06715(12) 0.13480(8) 0.0384(5) Uani 1 1 d . . . . .
H45 H 0.5114 -0.0354 0.1541 0.046 Uiso 1 1 calc R U . . .
C46 C 0.5221(3) -0.06138(13) 0.08777(8) 0.0411(6) Uani 1 1 d . . . . .
C47 C 0.5821(4) -0.10841(14) 0.05825(9) 0.0483(6) Uani 1 1 d . . . . .
H47 H 0.5611 -0.1034 0.0266 0.058 Uiso 1 1 calc R U . . .
C48 C 0.6717(4) -0.16196(14) 0.07552(9) 0.0467(6) Uani 1 1 d . . . . .
H48 H 0.7137 -0.1930 0.0559 0.056 Uiso 1 1 calc R U . . .
C49 C 0.6988(3) -0.16906(12) 0.12320(9) 0.0403(6) Uani 1 1 d . . . . .
C50 C 0.2868(4) -0.01427(15) 0.03480(9) 0.0525(7) Uani 1 1 d . . . . .
H50 H 0.2566 -0.0514 0.0174 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2112(4) 0.04504(15) 0.03180(9) 0.0555(7) Uani 1 1 d . . . . .
H51 H 0.1188 0.0558 0.0112 0.067 Uiso 1 1 calc R U . . .
C52 C 0.4145(4) 0.05292(15) 0.08434(9) 0.0574(8) Uani 1 1 d . . . . .
H52 H 0.4911 0.0698 0.1073 0.069 Uiso 1 1 calc R U . . .
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 O1 101.47(8) . . ?
O5 Zn1 N1 128.27(8) . . ?
O1 Zn1 N1 107.46(8) . . ?
O5 Zn1 N5 101.03(8) . . ?
O1 Zn1 N5 110.51(8) . . ?
N1 Zn1 N5 107.40(8) . . ?
O4 Zn2 N4 101.36(10) . . ?
O4 Zn2 N8 101.20(10) . . ?
N4 Zn2 N8 101.15(10) . . ?
O4 Zn2 O8 144.95(10) . 2 ?
N4 Zn2 O8 104.44(9) . 2 ?
N8 Zn2 O8 96.67(8) . 2 ?
O4 Zn2 O7 95.15(9) . 2 ?
N4 Zn2 O7 95.25(9) . 2 ?
N8 Zn2 O7 153.97(8) . 2 ?
O8 Zn2 O7 59.40(7) 2 2 ?
O4 Zn2 C16 122.04(10) . 2 ?
N4 Zn2 C16 100.08(9) . 2 ?
N8 Zn2 C16 126.13(9) . 2 ?
O8 Zn2 C16 29.84(8) 2 2 ?
O7 Zn2 C16 29.60(8) 2 2 ?
C23 S1 C27 90.99(12) . . ?
C41 S2 C49 90.71(12) . . ?
C1 O1 Zn1 120.88(17) . . ?
C8 O4 Zn2 124.0(2) . . ?
C9 O5 Zn1 122.32(16) . . ?
C16 O7 Zn2 90.82(16) . 2_545 ?
C16 O8 Zn2 90.72(17) . 2_545 ?
C19 N1 C17 105.8(2) . . ?
C19 N1 Zn1 121.77(16) . . ?
C17 N1 Zn1 132.41(17) . . ?
C19 N2 C18 105.8(2) . . ?
C19 N2 C20 126.5(2) . . ?
C18 N2 C20 127.6(2) . . ?
C34 N3 C32 104.6(3) . . ?
C34 N3 C30 126.9(2) . . ?
C32 N3 C30 128.4(3) . . ?
C34 N4 C33 105.1(3) . . ?
C34 N4 Zn2 126.65(18) . . ?
C33 N4 Zn2 126.5(2) . . ?
C37 N5 C35 105.1(2) . . ?
C37 N5 Zn1 128.83(18) . . ?
C35 N5 Zn1 124.89(17) . . ?
C37 N6 C36 106.0(2) . . ?
C37 N6 C38 126.70(19) . . ?
C36 N6 C38 127.0(2) . . ?
C52 N7 C50 106.3(2) . . ?
C52 N7 C46 127.2(2) . . ?
C50 N7 C46 126.1(2) . . ?
C52 N8 C51 105.1(2) . . ?
C52 N8 Zn2 122.29(19) . . ?
C51 N8 Zn2 131.7(2) . . ?
O2 C1 O1 125.0(2) . . ?
O2 C1 C2 119.9(2) . . ?
O1 C1 C2 115.1(2) . . ?
C7 C2 C3 119.1(2) . . ?
C7 C2 C1 122.1(2) . . ?
C3 C2 C1 118.8(2) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 C8 120.2(3) . . ?
C5 C4 C8 120.6(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O3 C8 O4 125.4(3) . . ?
O3 C8 C4 120.5(3) . . ?
O4 C8 C4 114.1(3) . . ?
O6 C9 O5 124.5(2) . . ?
O6 C9 C10 121.6(2) . . ?
O5 C9 C10 113.9(2) . . ?
C11 C10 C15 118.7(2) . . ?
C11 C10 C9 121.11(19) . . ?
C15 C10 C9 120.2(2) . . ?
C12 C11 C10 122.1(2) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 C16 119.7(2) . . ?
C13 C12 C16 121.6(2) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.0(2) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
O7 C16 O8 118.9(2) . . ?
O7 C16 C12 119.9(2) . . ?
O8 C16 C12 121.2(2) . . ?
O7 C16 Zn2 59.58(14) . 2_545 ?
O8 C16 Zn2 59.43(14) . 2_545 ?
C12 C16 Zn2 177.79(18) . 2_545 ?
C18 C17 N1 109.1(2) . . ?
C18 C17 H17 125.4 . . ?
N1 C17 H17 125.4 . . ?
C17 C18 N2 107.1(2) . . ?
C17 C18 H18 126.4 . . ?
N2 C18 H18 126.4 . . ?
N1 C19 N2 112.1(2) . . ?
N1 C19 H19 124.0 . . ?
N2 C19 H19 124.0 . . ?
C25 C20 C21 120.9(2) . . ?
C25 C20 N2 119.8(2) . . ?
C21 C20 N2 119.3(2) . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 S1 113.1(2) . . ?
C22 C23 S1 126.5(2) . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 C26 112.1(2) . . ?
C25 C24 C26 127.8(2) . . ?
C20 C25 C24 119.0(2) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C31 C26 C27 119.0(2) . . ?
C31 C26 C24 129.2(2) . . ?
C27 C26 C24 111.7(2) . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 S1 127.2(2) . . ?
C26 C27 S1 112.0(2) . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 N3 119.0(2) . . ?
C29 C30 N3 120.2(2) . . ?
C26 C31 C30 119.4(2) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 N3 107.6(3) . . ?
C33 C32 H32 126.2 . . ?
N3 C32 H32 126.2 . . ?
C32 C33 N4 109.8(3) . . ?
C32 C33 H33 125.1 . . ?
N4 C33 H33 125.1 . . ?
N4 C34 N3 112.9(2) . . ?
N4 C34 H34 123.6 . . ?
N3 C34 H34 123.6 . . ?
C36 C35 N5 110.5(2) . . ?
C36 C35 H35 124.8 . . ?
N5 C35 H35 124.8 . . ?
C35 C36 N6 106.8(2) . . ?
C35 C36 H36 126.6 . . ?
N6 C36 H36 126.6 . . ?
N5 C37 N6 111.6(2) . . ?
N5 C37 H37 124.2 . . ?
N6 C37 H37 124.2 . . ?
C43 C38 C39 121.0(2) . . ?
C43 C38 N6 119.9(2) . . ?
C39 C38 N6 119.1(2) . . ?
C40 C39 C38 121.0(2) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 118.8(2) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C40 C41 C42 120.5(2) . . ?
C40 C41 S2 126.43(19) . . ?
C42 C41 S2 113.10(18) . . ?
C43 C42 C41 119.7(2) . . ?
C43 C42 C44 129.0(2) . . ?
C41 C42 C44 111.3(2) . . ?
C38 C43 C42 119.0(2) . . ?
C38 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C45 C44 C49 119.3(2) . . ?
C45 C44 C42 128.5(2) . . ?
C49 C44 C42 112.1(2) . . ?
C46 C45 C44 119.1(2) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 121.2(2) . . ?
C45 C46 N7 119.6(2) . . ?
C47 C46 N7 119.1(2) . . ?
C48 C47 C46 120.5(2) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 118.7(2) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C48 C49 C44 121.1(2) . . ?
C48 C49 S2 126.0(2) . . ?
C44 C49 S2 112.85(19) . . ?
C51 C50 N7 106.1(3) . . ?
C51 C50 H50 127.0 . . ?
N7 C50 H50 127.0 . . ?
C50 C51 N8 110.5(3) . . ?
C50 C51 H51 124.8 . . ?
N8 C51 H51 124.8 . . ?
N8 C52 N7 112.1(3) . . ?
N8 C52 H52 124.0 . . ?
N7 C52 H52 124.0 . . ?
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 1.9087(17) . ?
Zn1 O1 1.9685(18) . ?
Zn1 N1 2.000(2) . ?
Zn1 N5 2.042(2) . ?
Zn2 O4 1.942(2) . ?
Zn2 N4 2.021(2) . ?
Zn2 N8 2.037(2) . ?
Zn2 O8 2.172(2) 2 ?
Zn2 O7 2.1751(19) 2 ?
Zn2 C16 2.522(3) 2 ?
S1 C23 1.745(3) . ?
S1 C27 1.751(3) . ?
S2 C41 1.742(3) . ?
S2 C49 1.745(3) . ?
O1 C1 1.272(3) . ?
O2 C1 1.227(3) . ?
O3 C8 1.220(4) . ?
O4 C8 1.284(4) . ?
O5 C9 1.291(3) . ?
O6 C9 1.220(3) . ?
O7 C16 1.246(3) . ?
O7 Zn2 2.1751(19) 2_545 ?
O8 C16 1.255(3) . ?
O8 Zn2 2.172(2) 2_545 ?
N1 C19 1.313(3) . ?
N1 C17 1.371(3) . ?
N2 C19 1.340(3) . ?
N2 C18 1.379(3) . ?
N2 C20 1.431(3) . ?
N3 C34 1.330(3) . ?
N3 C32 1.373(4) . ?
N3 C30 1.427(4) . ?
N4 C34 1.304(3) . ?
N4 C33 1.351(4) . ?
N5 C37 1.312(3) . ?
N5 C35 1.375(4) . ?
N6 C37 1.352(3) . ?
N6 C36 1.379(3) . ?
N6 C38 1.436(3) . ?
N7 C52 1.338(4) . ?
N7 C50 1.381(3) . ?
N7 C46 1.425(3) . ?
N8 C52 1.318(4) . ?
N8 C51 1.361(4) . ?
C1 C2 1.515(3) . ?
C2 C7 1.381(4) . ?
C2 C3 1.390(3) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 C8 1.499(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.501(3) . ?
C10 C11 1.382(3) . ?
C10 C15 1.392(3) . ?
C11 C12 1.378(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(3) . ?
C12 C16 1.488(3) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 Zn2 2.522(3) 2_545 ?
C17 C18 1.345(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.375(3) . ?
C20 C21 1.398(3) . ?
C21 C22 1.374(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(3) . ?
C24 C25 1.401(3) . ?
C24 C26 1.442(3) . ?
C25 H25 0.9300 . ?
C26 C31 1.385(4) . ?
C26 C27 1.421(3) . ?
C27 C28 1.391(4) . ?
C28 C29 1.360(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.401(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.321(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.323(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.377(3) . ?
C38 C39 1.396(3) . ?
C39 C40 1.364(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.401(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.406(3) . ?
C42 C43 1.393(3) . ?
C42 C44 1.445(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.395(3) . ?
C44 C49 1.400(3) . ?
C45 C46 1.379(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.395(4) . ?
C47 C48 1.372(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.398(4) . ?
C48 H48 0.9300 . ?
C50 C51 1.345(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -1.1(4) . . . . ?
Zn1 O1 C1 C2 177.97(15) . . . . ?
O2 C1 C2 C7 -174.3(3) . . . . ?
O1 C1 C2 C7 6.6(4) . . . . ?
O2 C1 C2 C3 7.9(4) . . . . ?
O1 C1 C2 C3 -171.2(2) . . . . ?
C7 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 177.6(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C8 -179.3(2) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C8 C4 C5 C6 -179.6(3) . . . . ?
C4 C5 C6 C7 -2.0(5) . . . . ?
C5 C6 C7 C2 1.7(5) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C1 C2 C7 C6 -178.4(3) . . . . ?
Zn2 O4 C8 O3 -3.9(5) . . . . ?
Zn2 O4 C8 C4 176.07(18) . . . . ?
C3 C4 C8 O3 160.3(3) . . . . ?
C5 C4 C8 O3 -18.9(5) . . . . ?
C3 C4 C8 O4 -19.6(4) . . . . ?
C5 C4 C8 O4 161.1(3) . . . . ?
Zn1 O5 C9 O6 -2.9(4) . . . . ?
Zn1 O5 C9 C10 177.61(15) . . . . ?
O6 C9 C10 C11 179.2(2) . . . . ?
O5 C9 C10 C11 -1.3(3) . . . . ?
O6 C9 C10 C15 -1.5(4) . . . . ?
O5 C9 C10 C15 178.0(2) . . . . ?
C15 C10 C11 C12 -2.6(3) . . . . ?
C9 C10 C11 C12 176.8(2) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C10 C11 C12 C16 -177.3(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C16 C12 C13 C14 179.4(2) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C11 C10 C15 C14 1.4(3) . . . . ?
C9 C10 C15 C14 -177.9(2) . . . . ?
C13 C14 C15 C10 0.7(4) . . . . ?
Zn2 O7 C16 O8 4.2(3) 2_545 . . . ?
Zn2 O7 C16 C12 -177.5(2) 2_545 . . . ?
Zn2 O8 C16 O7 -4.3(3) 2_545 . . . ?
Zn2 O8 C16 C12 177.5(2) 2_545 . . . ?
C11 C12 C16 O7 -6.2(4) . . . . ?
C13 C12 C16 O7 174.8(2) . . . . ?
C11 C12 C16 O8 172.0(2) . . . . ?
C13 C12 C16 O8 -7.0(4) . . . . ?
C19 N1 C17 C18 -0.2(3) . . . . ?
Zn1 N1 C17 C18 -179.22(19) . . . . ?
N1 C17 C18 N2 0.3(3) . . . . ?
C19 N2 C18 C17 -0.3(3) . . . . ?
C20 N2 C18 C17 176.8(2) . . . . ?
C17 N1 C19 N2 0.0(3) . . . . ?
Zn1 N1 C19 N2 179.15(16) . . . . ?
C18 N2 C19 N1 0.2(3) . . . . ?
C20 N2 C19 N1 -176.9(2) . . . . ?
C19 N2 C20 C25 11.2(4) . . . . ?
C18 N2 C20 C25 -165.3(2) . . . . ?
C19 N2 C20 C21 -171.3(2) . . . . ?
C18 N2 C20 C21 12.2(4) . . . . ?
C25 C20 C21 C22 1.9(4) . . . . ?
N2 C20 C21 C22 -175.6(2) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 -1.9(4) . . . . ?
C21 C22 C23 S1 178.2(2) . . . . ?
C27 S1 C23 C24 -1.5(2) . . . . ?
C27 S1 C23 C22 178.4(2) . . . . ?
C22 C23 C24 C25 3.1(4) . . . . ?
S1 C23 C24 C25 -176.99(18) . . . . ?
C22 C23 C24 C26 -178.7(2) . . . . ?
S1 C23 C24 C26 1.2(3) . . . . ?
C21 C20 C25 C24 -0.7(4) . . . . ?
N2 C20 C25 C24 176.8(2) . . . . ?
C23 C24 C25 C20 -1.8(4) . . . . ?
C26 C24 C25 C20 -179.7(2) . . . . ?
C23 C24 C26 C31 178.4(2) . . . . ?
C25 C24 C26 C31 -3.6(4) . . . . ?
C23 C24 C26 C27 -0.1(3) . . . . ?
C25 C24 C26 C27 177.9(2) . . . . ?
C31 C26 C27 C28 -0.6(4) . . . . ?
C24 C26 C27 C28 178.1(2) . . . . ?
C31 C26 C27 S1 -179.66(18) . . . . ?
C24 C26 C27 S1 -1.0(3) . . . . ?
C23 S1 C27 C28 -177.6(2) . . . . ?
C23 S1 C27 C26 1.4(2) . . . . ?
C26 C27 C28 C29 2.4(4) . . . . ?
S1 C27 C28 C29 -178.7(2) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C28 C29 C30 C31 -1.4(4) . . . . ?
C28 C29 C30 N3 176.1(2) . . . . ?
C34 N3 C30 C31 31.7(4) . . . . ?
C32 N3 C30 C31 -153.3(4) . . . . ?
C34 N3 C30 C29 -145.9(3) . . . . ?
C32 N3 C30 C29 29.1(5) . . . . ?
C27 C26 C31 C30 -2.2(4) . . . . ?
C24 C26 C31 C30 179.4(2) . . . . ?
C29 C30 C31 C26 3.2(4) . . . . ?
N3 C30 C31 C26 -174.4(2) . . . . ?
C34 N3 C32 C33 3.0(5) . . . . ?
C30 N3 C32 C33 -172.9(4) . . . . ?
N3 C32 C33 N4 -3.0(6) . . . . ?
C34 N4 C33 C32 1.7(5) . . . . ?
Zn2 N4 C33 C32 167.3(3) . . . . ?
C33 N4 C34 N3 0.3(4) . . . . ?
Zn2 N4 C34 N3 -165.25(19) . . . . ?
C32 N3 C34 N4 -2.1(4) . . . . ?
C30 N3 C34 N4 173.9(2) . . . . ?
C37 N5 C35 C36 -0.4(3) . . . . ?
Zn1 N5 C35 C36 168.3(2) . . . . ?
N5 C35 C36 N6 0.1(3) . . . . ?
C37 N6 C36 C35 0.2(3) . . . . ?
C38 N6 C36 C35 -174.0(2) . . . . ?
C35 N5 C37 N6 0.5(3) . . . . ?
Zn1 N5 C37 N6 -167.62(16) . . . . ?
C36 N6 C37 N5 -0.4(3) . . . . ?
C38 N6 C37 N5 173.7(2) . . . . ?
C37 N6 C38 C43 14.6(3) . . . . ?
C36 N6 C38 C43 -172.4(2) . . . . ?
C37 N6 C38 C39 -164.3(2) . . . . ?
C36 N6 C38 C39 8.7(4) . . . . ?
C43 C38 C39 C40 -0.8(4) . . . . ?
N6 C38 C39 C40 178.1(2) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C39 C40 C41 C42 1.1(4) . . . . ?
C39 C40 C41 S2 179.67(19) . . . . ?
C49 S2 C41 C40 -177.6(2) . . . . ?
C49 S2 C41 C42 0.98(19) . . . . ?
C40 C41 C42 C43 -0.2(3) . . . . ?
S2 C41 C42 C43 -178.96(18) . . . . ?
C40 C41 C42 C44 178.0(2) . . . . ?
S2 C41 C42 C44 -0.7(3) . . . . ?
C39 C38 C43 C42 1.7(3) . . . . ?
N6 C38 C43 C42 -177.1(2) . . . . ?
C41 C42 C43 C38 -1.2(3) . . . . ?
C44 C42 C43 C38 -179.1(2) . . . . ?
C43 C42 C44 C45 -6.0(4) . . . . ?
C41 C42 C44 C45 176.0(2) . . . . ?
C43 C42 C44 C49 178.0(2) . . . . ?
C41 C42 C44 C49 -0.1(3) . . . . ?
C49 C44 C45 C46 -1.5(4) . . . . ?
C42 C44 C45 C46 -177.3(2) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C44 C45 C46 N7 175.5(2) . . . . ?
C52 N7 C46 C45 38.1(4) . . . . ?
C50 N7 C46 C45 -132.8(3) . . . . ?
C52 N7 C46 C47 -146.1(3) . . . . ?
C50 N7 C46 C47 43.0(4) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
N7 C46 C47 C48 -175.4(2) . . . . ?
C46 C47 C48 C49 1.2(4) . . . . ?
C47 C48 C49 C44 -2.9(4) . . . . ?
C47 C48 C49 S2 175.6(2) . . . . ?
C45 C44 C49 C48 3.1(4) . . . . ?
C42 C44 C49 C48 179.6(2) . . . . ?
C45 C44 C49 S2 -175.62(19) . . . . ?
C42 C44 C49 S2 0.9(3) . . . . ?
C41 S2 C49 C48 -179.7(2) . . . . ?
C41 S2 C49 C44 -1.05(19) . . . . ?
C52 N7 C50 C51 -0.1(3) . . . . ?
C46 N7 C50 C51 172.4(2) . . . . ?
N7 C50 C51 N8 -0.8(3) . . . . ?
C52 N8 C51 C50 1.3(3) . . . . ?
Zn2 N8 C51 C50 -167.6(2) . . . . ?
C51 N8 C52 N7 -1.3(3) . . . . ?
Zn2 N8 C52 N7 168.88(19) . . . . ?
C50 N7 C52 N8 0.9(3) . . . . ?
C46 N7 C52 N8 -171.5(2) . . . . ?
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 0.123 0.497 0.421 15 1 ' '
2 0.124 0.003 0.921 15 1 ' '
3 0.194 0.659 0.477 10 8 ' '
4 0.194 0.841 0.977 10 8 ' '
5 0.806 0.159 0.023 10 8 ' '
6 0.806 0.341 0.523 10 8 ' '
7 0.876 -0.003 0.079 15 1 ' '
8 0.876 0.503 0.579 15 1 ' '

_cod_database_fobs_code 2108606
