#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:30:43 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707243.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_7707243
loop_
_publ_author_name
'Chainok, Kittipong'
'Jittirattanakun, Siripak'
'Theppitak, Chatphorn'
'Jiajaroen, Suwadee'
'Puangsing, Praifon'
'Saphu, Watcharin'
'Kielar, Filip'
'Dungkaew, Winya'
'Rungtaweevoranit, Bunyarat'
'Sukwattanasinitt, Mongkol'
_publ_section_title
;
 Coordination-driven self-assembly of a series of dinuclear
 M₂L₂ mesocates with a bis-bidentate pyridylimine
 ligand.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7736
_journal_page_last               7743
_journal_paper_doi               10.1039/d1dt00146a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C64 H44 N12 O4 S4 Zn2), 9(C H4 O)'
_chemical_formula_sum            'C137 H124 N24 O17 S8 Zn4'
_chemical_formula_weight         2896.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-01 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.8210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.1589(5)
_cell_length_b                   13.9590(4)
_cell_length_c                   24.6924(9)
_cell_measurement_reflns_used    9487
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.207
_cell_measurement_theta_min      4.197
_cell_volume                     6861.0(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31972
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.200
_diffrn_reflns_theta_min         4.442
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.526
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1389 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.7373.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00195(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0633
_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)+(0.1224P)²+30.3952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.1958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6579
_reflns_number_total             6658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00146a2.cif
_cod_data_source_block           1zn
_cod_depositor_comments
'Adding full bibliography for 7707240--7707244.cif.'
_cod_database_code               7707243
_shelx_shelxl_version_number     2018/3
_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_max   0.786
_shelx_estimated_absorpt_t_min   0.518
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O5) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 O5, C35
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O4, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: O5(0.25) HB(0.25) C35(0.25) HI(0.25) HJ(0.25) HK(0.25)
5.a Riding coordinates:
 O3(H), O5(HB), C33(HC,HD,HE)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
5.c Idealised Me refined as rotating group:
 C34(HF,HG,HH), C35(HI,HJ,HK)
5.d Idealised tetrahedral OH refined as rotating group:
 O4(HA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.32354(2) 0.71199(3) 0.68996(2) 0.0183(2) Uani 1 1 d . . . . .
S1 S 0.14197(5) 0.94009(7) 0.64699(5) 0.0408(3) Uani 1 1 d . . . . .
S2 S 0.41321(5) 0.69212(7) 0.89760(4) 0.0333(3) Uani 1 1 d . . . . .
O1 O 0.42830(13) 0.91249(17) 0.47363(11) 0.0298(6) Uani 1 1 d . . . . .
O2 O 0.55806(15) 0.75651(17) 0.33386(13) 0.0346(6) Uani 1 1 d . . . . .
O3 O 0.23450(18) 0.4154(3) 0.36037(17) 0.0599(9) Uani 1 1 d . . . . .
H H 0.264113 0.454594 0.359149 0.090 Uiso 1 1 d R U . . .
O4 O 0.2441(2) 0.4157(3) 0.47529(18) 0.0686(10) Uani 1 1 d . U . . .
HA H 0.241346 0.431270 0.441714 0.103 Uiso 1 1 calc R U . . .
O5 O 0.5000(9) 0.5079(11) 0.4982(8) 0.0072(15) Uani 0.25 1 d . U P A -1
HB H 0.529017 0.502734 0.531146 0.011 Uiso 0.25 1 d R U P A -1
N1 N 0.24312(15) 0.8024(2) 0.67561(14) 0.0288(6) Uani 1 1 d . . . . .
N2 N 0.35178(13) 0.69863(18) 0.78078(12) 0.0181(5) Uani 1 1 d . . . . .
N3 N 0.26624(13) 0.58211(19) 0.66989(11) 0.0193(5) Uani 1 1 d . . . . .
N4 N 0.30280(13) 0.68594(19) 0.59288(11) 0.0197(5) Uani 1 1 d . . . . .
N5 N 0.58106(12) 0.36171(18) 0.31216(10) 0.0176(5) Uani 1 1 d . . . . .
N6 N 0.60824(13) 0.17248(19) 0.31067(11) 0.0193(5) Uani 1 1 d . . . . .
C1 C 0.20092(16) 0.8584(2) 0.66351(14) 0.0239(7) Uani 1 1 d . . . . .
C2 C 0.37604(17) 0.6950(2) 0.82724(17) 0.0270(8) Uani 1 1 d . . . . .
C3 C 0.24413(17) 0.5335(2) 0.70671(14) 0.0263(7) Uani 1 1 d . . . . .
H3 H 0.253764 0.557424 0.744677 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2075(2) 0.4490(3) 0.69113(16) 0.0341(8) Uani 1 1 d . . . . .
H4 H 0.192837 0.415655 0.718252 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1927(2) 0.4141(3) 0.63599(17) 0.0362(8) Uani 1 1 d . . . . .
H5 H 0.166569 0.357708 0.624203 0.043 Uiso 1 1 calc R U . . .
C6 C 0.21672(19) 0.4630(3) 0.59803(15) 0.0301(7) Uani 1 1 d . . . . .
H6 H 0.208494 0.439571 0.560124 0.036 Uiso 1 1 calc R U . . .
C7 C 0.25304(16) 0.5468(2) 0.61660(13) 0.0219(6) Uani 1 1 d . . . . .
C8 C 0.27850(15) 0.6029(2) 0.57756(13) 0.0214(6) Uani 1 1 d . . . . .
H8 H 0.276737 0.577266 0.541443 0.026 Uiso 1 1 calc R U . . .
C9 C 0.33180(15) 0.7390(2) 0.55819(13) 0.0205(6) Uani 1 1 d . . . . .
C10 C 0.32629(16) 0.8389(2) 0.55811(13) 0.0210(6) Uani 1 1 d . . . . .
H10 H 0.300271 0.868684 0.578069 0.025 Uiso 1 1 calc R U . . .
C11 C 0.35857(16) 0.8945(2) 0.52909(13) 0.0209(6) Uani 1 1 d . . . . .
H11 H 0.354959 0.962324 0.529268 0.025 Uiso 1 1 calc R U . . .
C12 C 0.39630(16) 0.8507(2) 0.49967(14) 0.0226(6) Uani 1 1 d . . . . .
C13 C 0.40119(18) 0.7515(2) 0.49835(16) 0.0280(7) Uani 1 1 d . . . . .
H13 H 0.426380 0.721794 0.477632 0.034 Uiso 1 1 calc R U . . .
C14 C 0.36857(17) 0.6962(2) 0.52789(15) 0.0254(7) Uani 1 1 d . . . . .
H14 H 0.371618 0.628328 0.527211 0.030 Uiso 1 1 calc R U . . .
C15 C 0.46039(17) 0.8715(2) 0.43809(15) 0.0234(7) Uani 1 1 d . . . . .
C16 C 0.52960(18) 0.8703(3) 0.45760(16) 0.0295(7) Uani 1 1 d . . . . .
H16 H 0.554506 0.895971 0.494265 0.035 Uiso 1 1 calc R U . . .
C17 C 0.56263(18) 0.8304(3) 0.42240(17) 0.0296(7) Uani 1 1 d . . . . .
H17 H 0.610310 0.828626 0.434870 0.035 Uiso 1 1 calc R U . . .
C18 C 0.52515(19) 0.7940(2) 0.36974(17) 0.0262(7) Uani 1 1 d . . . . .
C19 C 0.45540(19) 0.7972(2) 0.34979(17) 0.0287(7) Uani 1 1 d . . . . .
H19 H 0.430303 0.772779 0.312831 0.034 Uiso 1 1 calc R U . . .
C20 C 0.42300(18) 0.8369(2) 0.38500(16) 0.0283(7) Uani 1 1 d . . . . .
H20 H 0.375344 0.839959 0.372304 0.034 Uiso 1 1 calc R U . . .
C21 C 0.56133(17) 0.6581(2) 0.33034(15) 0.0244(7) Uani 1 1 d . . . . .
C22 C 0.58772(16) 0.6227(2) 0.28987(14) 0.0226(6) Uani 1 1 d . . . . .
H22 H 0.602012 0.665735 0.266512 0.027 Uiso 1 1 calc R U . . .
C23 C 0.59318(15) 0.5248(2) 0.28362(13) 0.0192(6) Uani 1 1 d . . . . .
H23 H 0.611099 0.500418 0.255929 0.023 Uiso 1 1 calc R U . . .
C24 C 0.57220(14) 0.4619(2) 0.31822(13) 0.0181(6) Uani 1 1 d . . . . .
C25 C 0.54587(16) 0.4978(2) 0.35866(14) 0.0228(6) Uani 1 1 d . . . . .
H25 H 0.531756 0.454778 0.382121 0.027 Uiso 1 1 calc R U . . .
C26 C 0.54001(18) 0.5960(2) 0.36506(15) 0.0258(7) Uani 1 1 d . . . . .
H26 H 0.521829 0.620430 0.392554 0.031 Uiso 1 1 calc R U . . .
C27 C 0.53899(16) 0.3030(2) 0.31984(14) 0.0201(6) Uani 1 1 d . . . . .
H27 H 0.499839 0.326125 0.326158 0.024 Uiso 1 1 calc R U . . .
C28 C 0.55076(16) 0.1995(2) 0.31896(13) 0.0197(6) Uani 1 1 d . . . . .
C29 C 0.50588(16) 0.1341(2) 0.32791(14) 0.0242(7) Uani 1 1 d . . . . .
H29 H 0.466291 0.155352 0.334206 0.029 Uiso 1 1 calc R U . . .
C30 C 0.51993(18) 0.0369(2) 0.32750(15) 0.0279(7) Uani 1 1 d . . . . .
H30 H 0.490079 -0.009452 0.333423 0.033 Uiso 1 1 calc R U . . .
C31 C 0.57803(18) 0.0091(2) 0.31831(15) 0.0274(7) Uani 1 1 d . . . . .
H31 H 0.588646 -0.056926 0.317616 0.033 Uiso 1 1 calc R U . . .
C32 C 0.62079(17) 0.0786(2) 0.31011(13) 0.0232(6) Uani 1 1 d . . . . .
H32 H 0.660678 0.058666 0.303818 0.028 Uiso 1 1 calc R U . . .
C33 C 0.2204(3) 0.3209(4) 0.3421(3) 0.0577(13) Uani 1 1 d . . . . .
HC H 0.203860 0.318781 0.299881 0.086 Uiso 1 1 d R U . . .
HD H 0.261380 0.282341 0.356921 0.086 Uiso 1 1 d R U . . .
HE H 0.186040 0.295111 0.356471 0.086 Uiso 1 1 d R U . . .
C34 C 0.3070(4) 0.3711(6) 0.5033(3) 0.0823(16) Uani 1 1 d . U . . .
HF H 0.310534 0.312816 0.482342 0.123 Uiso 1 1 calc R U . . .
HG H 0.310712 0.354427 0.542785 0.123 Uiso 1 1 calc R U . . .
HH H 0.343325 0.415260 0.504026 0.123 Uiso 1 1 calc R U . . .
C35 C 0.4308(5) 0.5070(8) 0.4939(4) 0.0118(15) Uani 0.25 1 d . U P A -1
HI H 0.402357 0.514395 0.453480 0.018 Uiso 0.25 1 calc R U P A -1
HJ H 0.422205 0.560025 0.516510 0.018 Uiso 0.25 1 calc R U P A -1
HK H 0.420349 0.446131 0.508716 0.018 Uiso 0.25 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N1 Zn1 N2 98.99(11) . . ?
N1 Zn1 N3 96.27(11) . . ?
N1 Zn1 N4 93.61(11) . . ?
N1 Zn1 N5 164.20(11) . 5_666 ?
N1 Zn1 N6 93.25(11) . 5_666 ?
N2 Zn1 N3 95.99(10) . . ?
N2 Zn1 N4 165.07(10) . . ?
N2 Zn1 N5 92.88(9) . 5_666 ?
N2 Zn1 N6 97.08(10) . 5_666 ?
N3 Zn1 N4 74.57(10) . . ?
N3 Zn1 N5 92.79(9) . 5_666 ?
N3 Zn1 N6 162.42(10) . 5_666 ?
N5 Zn1 N4 76.35(9) 5_666 . ?
N6 Zn1 N4 90.13(9) 5_666 . ?
N6 Zn1 N5 74.87(9) 5_666 5_666 ?
C12 O1 C15 117.1(2) . . ?
C21 O2 C18 117.3(2) . . ?
C33 O3 H 133.2 . . ?
C34 O4 HA 109.5 . . ?
C35 O5 HB 117.7 . . ?
C1 N1 Zn1 172.3(3) . . ?
C2 N2 Zn1 168.8(3) . . ?
C3 N3 Zn1 124.9(2) . . ?
C3 N3 C7 118.3(3) . . ?
C7 N3 Zn1 116.8(2) . . ?
C8 N4 Zn1 111.5(2) . . ?
C8 N4 C9 120.6(3) . . ?
C9 N4 Zn1 125.0(2) . . ?
C24 N5 Zn1 126.41(19) . 5_666 ?
C27 N5 Zn1 112.5(2) . 5_666 ?
C27 N5 C24 119.6(3) . . ?
C28 N6 Zn1 115.4(2) . 5_666 ?
C32 N6 Zn1 126.4(2) . 5_666 ?
C32 N6 C28 117.8(3) . . ?
N1 C1 S1 178.8(3) . . ?
N2 C2 S2 178.7(3) . . ?
N3 C3 H3 118.9 . . ?
N3 C3 C4 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
N3 C7 C6 122.7(3) . . ?
N3 C7 C8 116.4(3) . . ?
C6 C7 C8 120.9(3) . . ?
N4 C8 C7 119.3(3) . . ?
N4 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 N4 117.9(3) . . ?
C14 C9 N4 122.5(3) . . ?
C14 C9 C10 119.4(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
O1 C12 C11 115.3(3) . . ?
O1 C12 C13 124.0(3) . . ?
C11 C12 C13 120.7(3) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 O1 118.0(3) . . ?
C20 C15 O1 119.9(3) . . ?
C20 C15 C16 122.1(3) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 O2 119.1(3) . . ?
C17 C18 C19 121.9(3) . . ?
C19 C18 O2 118.9(3) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.7(3) . . ?
C20 C19 H19 120.7 . . ?
C15 C20 C19 119.4(3) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O2 C21 C22 116.1(3) . . ?
O2 C21 C26 123.1(3) . . ?
C22 C21 C26 120.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 N5 118.1(3) . . ?
C25 C24 N5 121.9(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.6 . . ?
C25 C26 C21 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
N5 C27 H27 119.9 . . ?
N5 C27 C28 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
N6 C28 C27 116.2(3) . . ?
N6 C28 C29 122.6(3) . . ?
C29 C28 C27 121.1(3) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
N6 C32 C31 122.8(3) . . ?
N6 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
O3 C33 HC 109.5 . . ?
O3 C33 HD 109.5 . . ?
O3 C33 HE 109.5 . . ?
HC C33 HD 109.5 . . ?
HC C33 HE 109.5 . . ?
HD C33 HE 109.5 . . ?
O4 C34 HF 109.5 . . ?
O4 C34 HG 109.5 . . ?
O4 C34 HH 109.5 . . ?
HF C34 HG 109.5 . . ?
HF C34 HH 109.5 . . ?
HG C34 HH 109.5 . . ?
O5 C35 HI 109.5 . . ?
O5 C35 HJ 109.5 . . ?
O5 C35 HK 109.5 . . ?
HI C35 HJ 109.5 . . ?
HI C35 HK 109.5 . . ?
HJ C35 HK 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 N1 2.050(3) . ?
Zn1 N2 2.124(3) . ?
Zn1 N3 2.144(3) . ?
Zn1 N4 2.315(3) . ?
Zn1 N5 2.282(2) 5_666 ?
Zn1 N6 2.168(3) 5_666 ?
S1 C1 1.636(3) . ?
S2 C2 1.647(4) . ?
O1 C12 1.382(4) . ?
O1 C15 1.401(4) . ?
O2 C18 1.401(4) . ?
O2 C21 1.380(4) . ?
O3 H 0.8400 . ?
O3 C33 1.394(6) . ?
O4 HA 0.8400 . ?
O4 C34 1.419(8) . ?
O5 HB 0.8402 . ?
O5 C35 1.43(2) . ?
N1 C1 1.148(5) . ?
N2 C2 1.088(5) . ?
N3 C3 1.340(4) . ?
N3 C7 1.343(4) . ?
N4 C8 1.272(4) . ?
N4 C9 1.420(4) . ?
N5 C24 1.425(4) . ?
N5 C27 1.271(4) . ?
N6 C28 1.354(4) . ?
N6 C32 1.338(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(5) . ?
C7 C8 1.478(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(5) . ?
C9 C14 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 C13 1.390(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 C20 1.369(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(6) . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C26 1.397(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(4) . ?
C24 C25 1.392(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.467(4) . ?
C28 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(5) . ?
C32 H32 0.9500 . ?
C33 HC 0.9800 . ?
C33 HD 0.9800 . ?
C33 HE 0.9800 . ?
C34 HF 0.9800 . ?
C34 HG 0.9800 . ?
C34 HH 0.9800 . ?
C35 HI 0.9800 . ?
C35 HJ 0.9800 . ?
C35 HK 0.9800 . ?
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 N3 C3 C4 -179.5(3) . . . . ?
Zn1 N3 C7 C6 179.7(3) . . . . ?
Zn1 N3 C7 C8 -1.2(4) . . . . ?
Zn1 N4 C8 C7 13.8(4) . . . . ?
Zn1 N4 C9 C10 -52.8(3) . . . . ?
Zn1 N4 C9 C14 122.9(3) . . . . ?
Zn1 N5 C24 C23 47.7(4) 5_666 . . . ?
Zn1 N5 C24 C25 -129.9(3) 5_666 . . . ?
Zn1 N5 C27 C28 -7.7(4) 5_666 . . . ?
Zn1 N6 C28 C27 6.6(3) 5_666 . . . ?
Zn1 N6 C28 C29 -171.5(2) 5_666 . . . ?
Zn1 N6 C32 C31 171.1(2) 5_666 . . . ?
O1 C12 C13 C14 177.8(3) . . . . ?
O1 C15 C16 C17 -179.4(3) . . . . ?
O1 C15 C20 C19 179.4(3) . . . . ?
O2 C18 C19 C20 -178.3(3) . . . . ?
O2 C21 C22 C23 179.7(3) . . . . ?
O2 C21 C26 C25 -179.5(3) . . . . ?
N3 C3 C4 C5 -0.6(6) . . . . ?
N3 C7 C8 N4 -9.4(4) . . . . ?
N4 C9 C10 C11 174.4(3) . . . . ?
N4 C9 C14 C13 -174.3(3) . . . . ?
N5 C24 C25 C26 177.7(3) . . . . ?
N5 C27 C28 N6 1.1(5) . . . . ?
N5 C27 C28 C29 179.2(3) . . . . ?
N6 C28 C29 C30 -1.0(5) . . . . ?
C3 N3 C7 C6 0.9(5) . . . . ?
C3 N3 C7 C8 -179.9(3) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C4 C5 C6 C7 -1.9(6) . . . . ?
C5 C6 C7 N3 0.5(5) . . . . ?
C5 C6 C7 C8 -178.6(3) . . . . ?
C6 C7 C8 N4 169.8(3) . . . . ?
C7 N3 C3 C4 -0.9(5) . . . . ?
C8 N4 C9 C10 147.9(3) . . . . ?
C8 N4 C9 C14 -36.4(4) . . . . ?
C9 N4 C8 C7 175.7(3) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C9 C14 C13 1.3(5) . . . . ?
C10 C11 C12 O1 -178.0(3) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 O1 C15 C16 -108.2(3) . . . . ?
C12 O1 C15 C20 73.7(4) . . . . ?
C12 C13 C14 C9 0.0(5) . . . . ?
C14 C9 C10 C11 -1.5(4) . . . . ?
C15 O1 C12 C11 -172.8(3) . . . . ?
C15 O1 C12 C13 8.2(5) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C16 C15 C20 C19 1.4(5) . . . . ?
C16 C17 C18 O2 178.3(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C18 O2 C21 C22 173.3(3) . . . . ?
C18 O2 C21 C26 -7.0(5) . . . . ?
C18 C19 C20 C15 -0.1(5) . . . . ?
C20 C15 C16 C17 -1.4(5) . . . . ?
C21 O2 C18 C17 103.4(4) . . . . ?
C21 O2 C18 C19 -79.5(4) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
C22 C23 C24 N5 -177.5(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 N5 C27 C28 -174.4(3) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C26 C21 C22 C23 0.0(5) . . . . ?
C27 N5 C24 C23 -147.5(3) . . . . ?
C27 N5 C24 C25 34.9(4) . . . . ?
C27 C28 C29 C30 -179.1(3) . . . . ?
C28 N6 C32 C31 -0.8(5) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C30 C31 C32 N6 0.0(5) . . . . ?
C32 N6 C28 C27 179.5(3) . . . . ?
C32 N6 C28 C29 1.3(5) . . . . ?
