#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:52:09 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707718.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_7707718
loop_
_publ_author_name
'Zou, Jia Yun'
'Ji, Jie'
'Fan, Mei Hong'
'Li, Jia Yu'
'Wang, Hai Yu'
'Li, Guo-Dong'
_publ_section_title
;
 A novel multichromic Zn(II) cationic coordination polymer based on a new
 flexible viologen ligand exhibiting aniline detection in the solid state.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10237
_journal_page_last               10242
_journal_paper_doi               10.1039/d1dt01685g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C82 H56 N8 O29 Zn4'
_chemical_formula_weight         1878.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-28 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.109(2)
_cell_angle_beta                 100.262(2)
_cell_angle_gamma                101.279(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5797(7)
_cell_length_b                   16.7473(8)
_cell_length_c                   16.9714(8)
_cell_measurement_temperature    297(2)
_cell_volume                     3795.5(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42805
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_min         2.219
_exptl_absorpt_coefficient_mu    1.345
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1912
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         13913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+3.4049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11233
_reflns_number_total             13913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01685g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7707716--7707718.cif.'
_cod_database_code               7707718
_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.
;
loop_
_space_group_symop_operation_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_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 0.59057(2) 0.62891(2) 0.26868(2) 0.01729(7) Uani 1 1 d . . . . .
Zn2 Zn 0.07202(2) 0.62219(2) 0.25775(2) 0.01619(7) Uani 1 1 d . . . . .
Zn3 Zn 0.42093(2) 0.73359(2) 0.36630(2) 0.01717(7) Uani 1 1 d . . . . .
Zn4 Zn 0.09172(2) 1.26723(2) 0.63360(2) 0.01715(7) Uani 1 1 d . . . . .
O1 O 0.50266(15) 0.44930(14) 0.26790(13) 0.0420(5) Uani 1 1 d . . . . .
O2 O 0.58988(11) 0.59315(13) 0.36406(12) 0.0298(4) Uani 1 1 d . . . . .
O3 O 0.46490(11) 0.57613(13) 0.18781(12) 0.0312(4) Uani 1 1 d . . . . .
O4 O 0.37782(12) 0.66722(12) 0.23381(11) 0.0333(4) Uani 1 1 d . . . . .
O5 O 0.50551(19) 0.73461(15) 0.54113(15) 0.0599(7) Uani 1 1 d . . . . .
O6 O 0.42634(12) 0.63647(13) 0.39890(13) 0.0328(4) Uani 1 1 d . . . . .
O7 O 0.34280(12) 0.80171(12) 0.42281(12) 0.0292(4) Uani 1 1 d . . . . .
O8 O 0.32347(15) 0.84951(14) 0.31834(13) 0.0422(5) Uani 1 1 d . . . . .
O9 O 0.45873(11) 1.17685(12) 0.59573(13) 0.0376(5) Uani 1 1 d . . . . .
O10 O 0.36187(12) 1.23623(12) 0.66642(13) 0.0375(5) Uani 1 1 d . . . . .
O11 O 0.14192(16) 1.13727(15) 0.65967(15) 0.0485(6) Uani 1 1 d . . . . .
O12 O 0.16808(13) 1.19860(13) 0.57139(13) 0.0353(5) Uani 1 1 d . . . . .
O13 O -0.0176(3) 0.72741(18) 0.54116(17) 0.0964(12) Uani 1 1 d . . . . .
O14 O -0.08649(12) 0.63282(13) 0.39760(13) 0.0327(4) Uani 1 1 d . . . . .
O15 O -0.03329(18) 0.44862(16) 0.26109(14) 0.0614(7) Uani 1 1 d . . . . .
O16 O 0.07055(12) 0.58354(13) 0.34958(12) 0.0316(4) Uani 1 1 d . . . . .
O17 O 0.13398(11) 0.75471(12) 0.33016(13) 0.0342(5) Uani 1 1 d . . . . .
O18 O 0.03392(11) 0.80971(13) 0.39843(13) 0.0375(5) Uani 1 1 d . . . . .
O19 O 0.12872(11) 0.59033(13) 0.16093(12) 0.0298(4) Uani 1 1 d . . . . .
O20 O 0.21961(14) 0.53100(16) 0.22167(13) 0.0461(5) Uani 1 1 d . . . . .
O21 O 0.33218(14) 0.44727(15) -0.20218(13) 0.0420(5) Uani 1 1 d . . . . .
O22 O 0.36180(16) 0.35325(16) -0.15146(15) 0.0537(6) Uani 1 1 d . . . . .
O23 O 0.14680(12) 0.34069(13) -0.23489(11) 0.0329(4) Uani 1 1 d . . . . .
O24 O 0.04698(11) 0.40462(14) -0.17421(12) 0.0363(5) Uani 1 1 d . . . . .
C53 C 0.38274(15) 1.17316(16) 0.61089(16) 0.0212(5) Uani 1 1 d . . . . .
C54 C 0.31021(15) 1.08136(15) 0.55548(15) 0.0189(5) Uani 1 1 d . . . . .
C55 C 0.21755(15) 1.06834(16) 0.55284(16) 0.0199(5) Uani 1 1 d . . . . .
C56 C 0.15664(15) 0.98105(16) 0.49903(16) 0.0230(5) Uani 1 1 d . . . . .
H56 H 0.095811 0.971506 0.499070 0.028 Uiso 1 1 calc R U . . .
C57 C 0.18274(15) 0.90734(16) 0.44511(16) 0.0200(5) Uani 1 1 d . . . . .
C58 C 0.33638(15) 1.00719(16) 0.50276(16) 0.0207(5) Uani 1 1 d . . . . .
H58 H 0.397848 1.015835 0.505445 0.025 Uiso 1 1 calc R U . . .
C59 C 0.27499(15) 0.92072(16) 0.44626(16) 0.0190(5) Uani 1 1 d . . . . .
C60 C 0.31430(15) 0.84996(16) 0.38826(17) 0.0219(5) Uani 1 1 d . . . . .
C61 C 0.47573(18) 0.65744(18) 0.47744(18) 0.0286(6) Uani 1 1 d . . . . .
C62 C 0.49214(16) 0.57711(17) 0.48963(17) 0.0225(5) Uani 1 1 d . . . . .
C63 C 0.51238(15) 0.50686(17) 0.42328(16) 0.0222(5) Uani 1 1 d . . . . .
C64 C 0.48116(16) 0.56981(17) 0.56599(17) 0.0243(5) Uani 1 1 d . . . . .
H64 H 0.469196 0.617374 0.611030 0.029 Uiso 1 1 calc R U . . .
C65 C 0.53488(17) 0.51553(18) 0.34376(17) 0.0262(6) Uani 1 1 d . . . . .
C66 C 0.39360(15) 0.59873(16) 0.17904(15) 0.0197(5) Uani 1 1 d . . . . .
C67 C 0.32107(15) 0.54003(16) 0.09005(15) 0.0176(5) Uani 1 1 d . . . . .
C68 C 0.34911(15) 0.50329(16) 0.01359(15) 0.0198(5) Uani 1 1 d . . . . .
H68 H 0.411107 0.511174 0.019603 0.024 Uiso 1 1 calc R U . . .
C69 C 0.28715(15) 0.45480(16) -0.07221(15) 0.0188(5) Uani 1 1 d . . . . .
C70 C 0.32714(16) 0.41421(19) -0.14855(17) 0.0291(6) Uani 1 1 d . . . . .
C71 C 0.19432(14) 0.44469(15) -0.08092(15) 0.0171(5) Uani 1 1 d . . . . .
C72 C 0.12378(15) 0.39257(16) -0.17152(15) 0.0191(5) Uani 1 1 d . . . . .
C73 C 0.16624(15) 0.48098(16) -0.00362(15) 0.0194(5) Uani 1 1 d . . . . .
H73 H 0.104431 0.474568 -0.009598 0.023 Uiso 1 1 calc R U . . .
C74 C 0.22769(15) 0.52641(16) 0.08205(15) 0.0188(5) Uani 1 1 d . . . . .
C75 C 0.19134(15) 0.55178(17) 0.16277(16) 0.0227(5) Uani 1 1 d . . . . .
C76 C 0.01196(18) 0.51106(19) 0.33542(18) 0.0296(6) Uani 1 1 d . . . . .
C77 C 0.00247(16) 0.50488(17) 0.41995(17) 0.0237(5) Uani 1 1 d . . . . .
C78 C -0.01854(16) 0.57331(18) 0.48785(17) 0.0250(5) Uani 1 1 d . . . . .
C79 C -0.02019(16) 0.56765(18) 0.56707(17) 0.0263(6) Uani 1 1 d . . . . .
H79 H -0.033496 0.613613 0.612527 0.032 Uiso 1 1 calc R U . . .
C80 C -0.0413(2) 0.6517(2) 0.4758(2) 0.0359(7) Uani 1 1 d . . . . .
C81 C 0.11138(15) 0.81605(16) 0.38698(16) 0.0219(5) Uani 1 1 d . . . . .
C82 C 0.17545(15) 1.14149(17) 0.60127(16) 0.0227(5) Uani 1 1 d . . . . .
O25 O 0.31372(16) 0.39703(15) 0.19091(17) 0.0529(6) Uani 1 1 d G . . . .
H25A H 0.371026 0.415162 0.215756 0.079 Uiso 1 1 d G U . . .
H25B H 0.298228 0.445975 0.207049 0.079 Uiso 1 1 d G U . . .
O26 O 0.23828(17) 0.55265(18) -0.25726(18) 0.0640(7) Uani 1 1 d G . . . .
H26A H 0.260703 0.514213 -0.247143 0.096 Uiso 1 1 d G U . . .
H26B H 0.180854 0.527084 -0.275924 0.096 Uiso 1 1 d G U . . .
O27 O -0.0038(3) 0.7186(3) 0.8181(3) 0.1616(19) Uani 1 1 d . . . . .
H27A H -0.046833 0.705221 0.839983 0.242 Uiso 1 1 d R U . . .
H27B H 0.010327 0.669001 0.796673 0.242 Uiso 1 1 d R U . . .
O28 O -0.0244(4) 0.8082(3) 0.7162(3) 0.161(2) Uani 1 1 d . . . . .
H28A H -0.021684 0.787861 0.662155 0.242 Uiso 1 1 d R U . . .
H28B H 0.005496 0.781291 0.738445 0.242 Uiso 1 1 d R U . . .
O29 O 0.1401(2) 0.2732(2) 0.0924(2) 0.1079(12) Uani 1 1 d . . . . .
H29A H 0.193258 0.296160 0.129416 0.162 Uiso 1 1 d R U . . .
H29B H 0.119008 0.210170 0.064986 0.162 Uiso 1 1 d R U . . .
N0AA N 0.8973(3) -0.0911(3) -0.0872(3) 0.1002(14) Uani 1 1 d . . . . .
N1AA N 0.87483(17) 0.28926(17) -0.04053(18) 0.0430(6) Uani 1 1 d . . . . .
N3 N 0.42928(19) 0.27828(18) -0.01814(18) 0.0451(6) Uani 1 1 d . . . . .
N4 N 0.2293(2) -0.0852(3) -0.0012(3) 0.0775(10) Uani 1 1 d . . . . .
C1 C 0.9179(3) -0.0357(3) -0.1088(3) 0.0704(11) Uani 1 1 d . . . . .
C2 C 0.9557(2) 0.0108(3) -0.2202(3) 0.0628(10) Uani 1 1 d . . . . .
H2 H 0.951302 -0.049549 -0.257876 0.075 Uiso 1 1 calc R U . . .
C3 C 0.9766(3) 0.0787(3) -0.2469(3) 0.0674(11) Uani 1 1 d . . . . .
H3 H 0.986864 0.063992 -0.302770 0.081 Uiso 1 1 calc R U . . .
C4 C 0.9820(2) 0.1676(3) -0.1907(3) 0.0569(9) Uani 1 1 d . . . . .
H4 H 0.996054 0.212569 -0.209066 0.068 Uiso 1 1 calc R U . . .
C5 C 0.9415(2) 0.0350(3) -0.1360(3) 0.0541(9) Uani 1 1 d . . . . .
C6 C 0.9476(2) 0.1243(2) -0.0792(2) 0.0513(9) Uani 1 1 d . . . . .
H6 H 0.938737 0.139505 -0.022705 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9669(2) 0.1911(2) -0.1073(2) 0.0470(8) Uani 1 1 d . . . . .
C8 C 0.9681(2) 0.2870(2) -0.0493(2) 0.0522(9) Uani 1 1 d . . . . .
H8A H 1.010465 0.310348 0.009962 0.063 Uiso 1 1 calc R U . . .
H8B H 0.988831 0.325958 -0.075719 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8052(2) 0.2531(2) -0.1165(2) 0.0389(7) Uani 1 1 d . . . . .
H9 H 0.816353 0.228625 -0.172302 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7185(2) 0.2521(2) -0.11222(19) 0.0377(7) Uani 1 1 d . . . . .
H10 H 0.671023 0.226354 -0.165300 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8596(2) 0.3265(2) 0.0402(2) 0.0535(9) Uani 1 1 d . . . . .
H11 H 0.908408 0.352431 0.092196 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7741(2) 0.3273(2) 0.0476(2) 0.0510(8) Uani 1 1 d . . . . .
H12 H 0.764942 0.353458 0.104190 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7000(2) 0.28873(19) -0.03003(19) 0.0376(7) Uani 1 1 d . . . . .
C14 C 0.6061(2) 0.28766(19) -0.02515(19) 0.0381(7) Uani 1 1 d . . . . .
C15 C 0.5338(2) 0.2481(2) -0.1030(2) 0.0402(7) Uani 1 1 d . . . . .
H15 H 0.544778 0.224126 -0.158971 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4466(2) 0.2438(2) -0.0986(2) 0.0445(8) Uani 1 1 d . . . . .
H16 H 0.398709 0.216940 -0.151480 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5860(2) 0.3256(2) 0.0570(2) 0.0477(8) Uani 1 1 d . . . . .
H17 H 0.632863 0.354420 0.110762 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4981(2) 0.3205(2) 0.0585(2) 0.0505(8) Uani 1 1 d . . . . .
H18 H 0.485593 0.346627 0.113523 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3317(2) 0.2681(3) -0.0166(3) 0.0578(9) Uani 1 1 d . . . . .
H19A H 0.329178 0.291987 0.045209 0.069 Uiso 1 1 calc R U . . .
H19B H 0.306493 0.303080 -0.043048 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2760(2) 0.1691(2) -0.0685(2) 0.0466(8) Uani 1 1 d . . . . .
C21 C 0.2275(2) 0.1330(3) -0.1581(3) 0.0604(10) Uani 1 1 d . . . . .
H21 H 0.226676 0.171213 -0.185318 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1807(3) 0.0414(3) -0.2073(3) 0.0682(11) Uani 1 1 d . . . . .
H22 H 0.149653 0.017975 -0.267893 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1791(2) -0.0163(3) -0.1683(3) 0.0640(10) Uani 1 1 d . . . . .
H23 H 0.146761 -0.078296 -0.201661 0.077 Uiso 1 1 calc R U . . .
C24 C 0.2752(2) 0.1120(2) -0.0285(2) 0.0472(8) Uani 1 1 d . . . . .
H24 H 0.307390 0.135480 0.031820 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2269(2) 0.0201(3) -0.0777(2) 0.0502(8) Uani 1 1 d . . . . .
C26 C 0.2276(2) -0.0390(3) -0.0350(3) 0.0592(10) Uani 1 1 d . . . . .
N5 N 0.4376(2) 0.1947(2) 0.16444(19) 0.0652(9) Uani 1 1 d . . . . .
N6 N 0.75581(14) 0.42803(16) 0.50634(15) 0.0309(5) Uani 1 1 d . . . . .
N7 N 0.71332(17) 0.87263(17) 0.67457(17) 0.0410(6) Uani 1 1 d . . . . .
N8 N 0.4899(3) 1.0848(3) 0.9723(3) 0.0899(12) Uani 1 1 d . . . . .
C27 C 0.5127(2) 0.2030(2) 0.1923(2) 0.0457(8) Uani 1 1 d . . . . .
C28 C 0.60786(19) 0.2198(2) 0.2331(2) 0.0376(7) Uani 1 1 d . . . . .
C29 C 0.6696(2) 0.2043(2) 0.1827(2) 0.0486(8) Uani 1 1 d . . . . .
H29 H 0.649927 0.179209 0.120186 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7606(2) 0.2269(3) 0.2272(2) 0.0563(9) Uani 1 1 d . . . . .
H30 H 0.802675 0.216313 0.194414 0.068 Uiso 1 1 calc R U . . .
C31 C 0.63672(19) 0.25619(19) 0.32615(19) 0.0345(6) Uani 1 1 d . . . . .
H31 H 0.594366 0.263701 0.358842 0.041 Uiso 1 1 calc R U . . .
C32 C 0.72858(19) 0.2813(2) 0.3703(2) 0.0375(7) Uani 1 1 d . . . . .
C33 C 0.7900(2) 0.2652(2) 0.3200(2) 0.0502(8) Uani 1 1 d . . . . .
H33 H 0.851725 0.280376 0.349146 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7598(2) 0.3312(2) 0.4716(2) 0.0414(7) Uani 1 1 d . . . . .
H34A H 0.721277 0.299061 0.495035 0.050 Uiso 1 1 calc R U . . .
H34B H 0.822019 0.331553 0.492900 0.050 Uiso 1 1 calc R U . . .
C35 C 0.75371(17) 0.4712(2) 0.45421(19) 0.0341(6) Uani 1 1 d . . . . .
H35 H 0.756129 0.440837 0.395320 0.041 Uiso 1 1 calc R U . . .
C36 C 0.74812(17) 0.5586(2) 0.48643(18) 0.0336(6) Uani 1 1 d . . . . .
H36 H 0.746402 0.586814 0.449280 0.040 Uiso 1 1 calc R U . . .
C37 C 0.75563(17) 0.4727(2) 0.59257(18) 0.0335(6) Uani 1 1 d . . . . .
H37 H 0.759115 0.443578 0.628935 0.040 Uiso 1 1 calc R U . . .
C38 C 0.75038(19) 0.5602(2) 0.62717(19) 0.0360(7) Uani 1 1 d . . . . .
H38 H 0.750414 0.590069 0.686966 0.043 Uiso 1 1 calc R U . . .
C39 C 0.74496(16) 0.60568(19) 0.57443(18) 0.0299(6) Uani 1 1 d . . . . .
C40 C 0.73442(17) 0.6992(2) 0.60991(18) 0.0329(6) Uani 1 1 d . . . . .
C41 C 0.7574(2) 0.7554(2) 0.5707(2) 0.0451(8) Uani 1 1 d . . . . .
H41 H 0.780361 0.734948 0.521486 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7464(2) 0.8408(2) 0.6042(2) 0.0470(8) Uani 1 1 d . . . . .
H42 H 0.762358 0.877802 0.577341 0.056 Uiso 1 1 calc R U . . .
C43 C 0.7006(2) 0.7339(2) 0.6832(2) 0.0429(7) Uani 1 1 d . . . . .
H43 H 0.684753 0.698552 0.711638 0.052 Uiso 1 1 calc R U . . .
C44 C 0.6906(2) 0.8193(2) 0.7137(2) 0.0485(8) Uani 1 1 d . . . . .
H44 H 0.667450 0.841336 0.762675 0.058 Uiso 1 1 calc R U . . .
C45 C 0.7033(2) 0.9672(2) 0.7114(2) 0.0526(9) Uani 1 1 d . . . . .
H45A H 0.747777 1.005195 0.770065 0.063 Uiso 1 1 calc R U . . .
H45B H 0.716830 0.993389 0.671880 0.063 Uiso 1 1 calc R U . . .
C46 C 0.6098(2) 0.9690(2) 0.7205(2) 0.0415(7) Uani 1 1 d . . . . .
C47 C 0.5353(2) 0.9340(2) 0.6450(2) 0.0478(8) Uani 1 1 d . . . . .
H47 H 0.543041 0.907423 0.587773 0.057 Uiso 1 1 calc R U . . .
C48 C 0.4494(2) 0.9381(2) 0.6538(2) 0.0528(9) Uani 1 1 d . . . . .
H48 H 0.399932 0.914241 0.602697 0.063 Uiso 1 1 calc R U . . .
C49 C 0.4369(2) 0.9774(2) 0.7381(2) 0.0531(9) Uani 1 1 d . . . . .
H49 H 0.379412 0.980786 0.744101 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5968(2) 1.0080(2) 0.8050(2) 0.0455(8) Uani 1 1 d . . . . .
H50 H 0.646130 1.031949 0.856357 0.055 Uiso 1 1 calc R U . . .
C51 C 0.5104(2) 1.0116(2) 0.8135(2) 0.0458(8) Uani 1 1 d . . . . .
C52 C 0.4986(3) 1.0517(3) 0.9023(3) 0.0614(10) 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'
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
O2 Zn1 O3 106.60(8) . . ?
O2 Zn1 O10 103.93(8) . 2_676 ?
O3 Zn1 O10 116.59(8) . 2_676 ?
O2 Zn1 O21 100.34(8) . 2_665 ?
O3 Zn1 O21 106.92(8) . 2_665 ?
O10 Zn1 O21 120.29(8) 2_676 2_665 ?
O2 Zn1 O22 157.61(8) . 2_665 ?
O3 Zn1 O22 87.61(8) . 2_665 ?
O10 Zn1 O22 84.04(8) 2_676 2_665 ?
O21 Zn1 O22 58.29(8) 2_665 2_665 ?
O2 Zn1 C70 129.47(9) . 2_665 ?
O3 Zn1 C70 97.69(7) . 2_665 ?
O10 Zn1 C70 103.49(8) 2_676 2_665 ?
O21 Zn1 C70 29.35(9) 2_665 2_665 ?
O22 Zn1 C70 28.95(8) 2_665 2_665 ?
O16 Zn2 O19 131.74(8) . . ?
O16 Zn2 O24 116.67(8) . 2_565 ?
O19 Zn2 O24 91.72(7) . 2_565 ?
O16 Zn2 O17 101.64(8) . . ?
O19 Zn2 O17 101.91(8) . . ?
O24 Zn2 O17 112.45(8) 2_565 . ?
O6 Zn3 O7 111.08(8) . . ?
O6 Zn3 O9 112.60(8) . 2_676 ?
O7 Zn3 O9 106.49(8) . 2_676 ?
O6 Zn3 O4 102.63(8) . . ?
O7 Zn3 O4 114.96(7) . . ?
O9 Zn3 O4 109.22(8) 2_676 . ?
O12 Zn4 O18 112.60(8) . 2_576 ?
O12 Zn4 O14 109.75(8) . 2_576 ?
O18 Zn4 O14 107.98(8) 2_576 2_576 ?
O12 Zn4 O23 114.06(8) . 1_566 ?
O18 Zn4 O23 112.50(8) 2_576 1_566 ?
O14 Zn4 O23 98.92(8) 2_576 1_566 ?
C65 O2 Zn1 117.54(16) . . ?
C66 O3 Zn1 138.39(17) . . ?
C66 O4 Zn3 131.06(16) . . ?
C61 O6 Zn3 118.52(17) . . ?
C60 O7 Zn3 116.28(16) . . ?
C53 O9 Zn3 139.47(17) . 2_676 ?
C53 O10 Zn1 136.28(16) . 2_676 ?
C82 O12 Zn4 106.11(16) . . ?
C80 O14 Zn4 119.20(18) . 2_576 ?
C76 O16 Zn2 121.49(17) . . ?
C81 O17 Zn2 130.70(16) . . ?
C81 O18 Zn4 148.13(17) . 2_576 ?
C75 O19 Zn2 119.72(16) . . ?
C70 O21 Zn1 96.61(18) . 2_665 ?
C70 O22 Zn1 83.76(17) . 2_665 ?
C72 O23 Zn4 135.62(16) . 1_544 ?
C72 O24 Zn2 142.70(17) . 2_565 ?
O10 C53 O9 126.8(2) . . ?
O10 C53 C54 117.8(2) . . ?
O9 C53 C54 115.4(2) . . ?
C58 C54 C55 118.8(2) . . ?
C58 C54 C53 118.0(2) . . ?
C55 C54 C53 123.2(2) . . ?
C56 C55 C54 118.3(2) . . ?
C56 C55 C82 115.3(2) . . ?
C54 C55 C82 126.4(2) . . ?
C55 C56 C57 122.8(2) . . ?
C55 C56 H56 118.6 . . ?
C57 C56 H56 118.6 . . ?
C56 C57 C59 118.9(2) . . ?
C56 C57 C81 119.0(2) . . ?
C59 C57 C81 122.1(2) . . ?
C59 C58 C54 123.0(2) . . ?
C59 C58 H58 118.5 . . ?
C54 C58 H58 118.5 . . ?
C58 C59 C57 118.1(2) . . ?
C58 C59 C60 115.83(19) . . ?
C57 C59 C60 126.0(2) . . ?
O8 C60 O7 126.0(2) . . ?
O8 C60 C59 118.3(2) . . ?
O7 C60 C59 115.3(2) . . ?
O5 C61 O6 125.4(2) . . ?
O5 C61 C62 120.0(2) . . ?
O6 C61 C62 114.5(2) . . ?
C64 C62 C63 119.2(2) . . ?
C64 C62 C61 119.3(2) . . ?
C63 C62 C61 121.4(2) . . ?
C64 C63 C62 119.3(2) 2_666 . ?
C64 C63 C65 119.1(2) 2_666 . ?
C62 C63 C65 121.4(2) . . ?
C62 C64 C63 121.5(2) . 2_666 ?
C62 C64 H64 119.2 . . ?
C63 C64 H64 119.2 2_666 . ?
O1 C65 O2 126.3(2) . . ?
O1 C65 C63 119.4(2) . . ?
O2 C65 C63 114.2(2) . . ?
O3 C66 O4 127.2(2) . . ?
O3 C66 C67 116.0(2) . . ?
O4 C66 C67 116.7(2) . . ?
C68 C67 C74 119.6(2) . . ?
C68 C67 C66 117.93(19) . . ?
C74 C67 C66 122.4(2) . . ?
C67 C68 C69 121.8(2) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C68 C69 C71 118.8(2) . . ?
C68 C69 C70 115.84(19) . . ?
C71 C69 C70 125.3(2) . . ?
O22 C70 O21 121.3(2) . . ?
O22 C70 C69 117.9(2) . . ?
O21 C70 C69 120.5(3) . . ?
O22 C70 Zn1 67.30(15) . 2_665 ?
O21 C70 Zn1 54.04(13) . 2_665 ?
C69 C70 Zn1 171.13(19) . 2_665 ?
C73 C71 C69 119.2(2) . . ?
C73 C71 C72 119.30(19) . . ?
C69 C71 C72 121.5(2) . . ?
O23 C72 O24 126.8(2) . . ?
O23 C72 C71 117.2(2) . . ?
O24 C72 C71 116.0(2) . . ?
C74 C73 C71 122.0(2) . . ?
C74 C73 H73 119.0 . . ?
C71 C73 H73 119.0 . . ?
C73 C74 C67 118.5(2) . . ?
C73 C74 C75 118.9(2) . . ?
C67 C74 C75 122.3(2) . . ?
O20 C75 O19 125.2(2) . . ?
O20 C75 C74 119.6(2) . . ?
O19 C75 C74 115.1(2) . . ?
O15 C76 O16 125.3(2) . . ?
O15 C76 C77 120.4(2) . . ?
O16 C76 C77 114.3(2) . . ?
C79 C77 C78 119.1(2) 2_566 . ?
C79 C77 C76 119.3(2) 2_566 . ?
C78 C77 C76 121.4(2) . . ?
C79 C78 C77 119.2(2) . . ?
C79 C78 C80 119.6(2) . . ?
C77 C78 C80 121.2(2) . . ?
C77 C79 C78 121.7(2) 2_566 . ?
C77 C79 H79 119.2 2_566 . ?
C78 C79 H79 119.2 . . ?
O13 C80 O14 124.7(3) . . ?
O13 C80 C78 119.1(3) . . ?
O14 C80 C78 116.2(3) . . ?
O18 C81 O17 126.1(2) . . ?
O18 C81 C57 116.4(2) . . ?
O17 C81 C57 117.5(2) . . ?
O11 C82 O12 123.1(2) . . ?
O11 C82 C55 119.4(2) . . ?
O12 C82 C55 117.0(2) . . ?
H25A O25 H25B 104.5 . . ?
H26A O26 H26B 104.5 . . ?
H27A O27 H27B 102.8 . . ?
H28A O28 H28B 104.5 . . ?
H29A O29 H29B 114.5 . . ?
C11 N1AA C9 120.1(3) . . ?
C11 N1AA C8 121.8(3) . . ?
C9 N1AA C8 118.2(3) . . ?
C18 N3 C16 120.3(3) . . ?
C18 N3 C19 121.1(3) . . ?
C16 N3 C19 118.6(3) . . ?
N0AA C1 C5 178.4(5) . . ?
C5 C2 C3 118.6(4) . . ?
C5 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C7 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C7 C4 H4 119.5 . . ?
C6 C5 C2 121.4(3) . . ?
C6 C5 C1 119.9(4) . . ?
C2 C5 C1 118.7(4) . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C4 C7 C6 119.5(3) . . ?
C4 C7 C8 120.2(3) . . ?
C6 C7 C8 120.3(3) . . ?
N1AA C8 C7 110.4(2) . . ?
N1AA C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N1AA C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N1AA C9 C10 120.5(3) . . ?
N1AA C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C13 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C13 C10 H10 119.5 . . ?
N1AA C11 C12 121.4(3) . . ?
N1AA C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C10 C13 C12 117.1(3) . . ?
C10 C13 C14 121.1(3) . . ?
C12 C13 C14 121.8(3) . . ?
C15 C14 C17 117.2(3) . . ?
C15 C14 C13 120.6(3) . . ?
C17 C14 C13 122.2(3) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N3 C16 C15 120.5(3) . . ?
N3 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C14 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C14 C17 H17 119.8 . . ?
N3 C18 C17 120.9(3) . . ?
N3 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 N3 110.3(3) . . ?
C20 C19 H19A 109.6 . . ?
N3 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
N3 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C24 C20 C21 119.1(3) . . ?
C24 C20 C19 120.5(3) . . ?
C21 C20 C19 120.4(3) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C25 118.5(4) . . ?
C22 C23 H23 120.8 . . ?
C25 C23 H23 120.8 . . ?
C25 C24 C20 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C24 H24 119.9 . . ?
C24 C25 C23 120.7(3) . . ?
C24 C25 C26 119.5(3) . . ?
C23 C25 C26 119.8(3) . . ?
N4 C26 C25 179.2(4) . . ?
C37 N6 C35 119.8(3) . . ?
C37 N6 C34 118.1(2) . . ?
C35 N6 C34 122.1(2) . . ?
C42 N7 C44 119.1(3) . . ?
C42 N7 C45 120.9(3) . . ?
C44 N7 C45 119.9(3) . . ?
N5 C27 C28 175.7(4) . . ?
C31 C28 C29 120.9(3) . . ?
C31 C28 C27 116.9(3) . . ?
C29 C28 C27 122.1(3) . . ?
C30 C29 C28 118.7(3) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C33 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C33 C30 H30 119.7 . . ?
C32 C31 C28 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C28 C31 H31 120.1 . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 C34 119.0(3) . . ?
C33 C32 C34 121.7(3) . . ?
C30 C33 C32 120.7(3) . . ?
C30 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N6 C34 C32 111.3(2) . . ?
N6 C34 H34A 109.4 . . ?
C32 C34 H34A 109.4 . . ?
N6 C34 H34B 109.4 . . ?
C32 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
N6 C35 C36 121.2(3) . . ?
N6 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C39 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C39 C36 H36 119.8 . . ?
N6 C37 C38 120.6(3) . . ?
N6 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C36 C39 C38 116.8(3) . . ?
C36 C39 C40 121.6(2) . . ?
C38 C39 C40 121.6(2) . . ?
C41 C40 C43 117.0(3) . . ?
C41 C40 C39 121.4(3) . . ?
C43 C40 C39 121.6(3) . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
N7 C42 C41 121.7(3) . . ?
N7 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C40 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C40 C43 H43 119.7 . . ?
N7 C44 C43 121.4(3) . . ?
N7 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 N7 113.2(3) . . ?
C46 C45 H45A 108.9 . . ?
N7 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
N7 C45 H45B 108.9 . . ?
H45A C45 H45B 107.8 . . ?
C50 C46 C47 118.9(3) . . ?
C50 C46 C45 120.2(3) . . ?
C47 C46 C45 120.9(3) . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C51 119.5(3) . . ?
C48 C49 H49 120.3 . . ?
C51 C49 H49 120.3 . . ?
C46 C50 C51 120.2(3) . . ?
C46 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C49 C51 C50 120.6(3) . . ?
C49 C51 C52 120.3(3) . . ?
C50 C51 C52 119.1(3) . . ?
N8 C52 C51 178.8(4) . . ?
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 O2 1.9427(17) . ?
Zn1 O3 1.9680(16) . ?
Zn1 O10 1.9712(18) 2_676 ?
Zn1 O21 2.064(2) 2_665 ?
Zn1 O22 2.350(2) 2_665 ?
Zn1 C70 2.532(2) 2_665 ?
Zn2 O16 1.9181(17) . ?
Zn2 O19 1.9365(16) . ?
Zn2 O24 1.9664(16) 2_565 ?
Zn2 O17 1.9695(17) . ?
Zn3 O6 1.9316(17) . ?
Zn3 O7 1.9412(17) . ?
Zn3 O9 1.9647(17) 2_676 ?
Zn3 O4 1.9673(17) . ?
Zn4 O12 1.9601(18) . ?
Zn4 O18 1.9620(17) 2_576 ?
Zn4 O14 1.9624(18) 2_576 ?
Zn4 O23 1.9730(17) 1_566 ?
O1 C65 1.235(3) . ?
O2 C65 1.279(3) . ?
O3 C66 1.245(3) . ?
O4 C66 1.249(3) . ?
O5 C61 1.224(3) . ?
O6 C61 1.280(3) . ?
O7 C60 1.276(3) . ?
O8 C60 1.217(3) . ?
O9 C53 1.251(3) . ?
O10 C53 1.241(3) . ?
O11 C82 1.220(3) . ?
O12 C82 1.266(3) . ?
O13 C80 1.223(4) . ?
O14 C80 1.263(3) . ?
O15 C76 1.224(3) . ?
O16 C76 1.271(3) . ?
O17 C81 1.250(3) . ?
O18 C81 1.247(3) . ?
O19 C75 1.273(3) . ?
O20 C75 1.225(3) . ?
O21 C70 1.249(3) . ?
O22 C70 1.233(3) . ?
O23 C72 1.239(3) . ?
O24 C72 1.248(3) . ?
C53 C54 1.512(3) . ?
C54 C58 1.389(3) . ?
C54 C55 1.407(3) . ?
C55 C56 1.389(3) . ?
C55 C82 1.513(3) . ?
C56 C57 1.390(3) . ?
C56 H56 0.9300 . ?
C57 C59 1.406(3) . ?
C57 C81 1.503(3) . ?
C58 C59 1.389(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.515(3) . ?
C61 C62 1.504(3) . ?
C62 C64 1.387(3) . ?
C62 C63 1.393(3) . ?
C63 C64 1.388(3) 2_666 ?
C63 C65 1.508(3) . ?
C64 H64 0.9300 . ?
C66 C67 1.506(3) . ?
C67 C68 1.381(3) . ?
C67 C74 1.400(3) . ?
C68 C69 1.392(3) . ?
C68 H68 0.9300 . ?
C69 C71 1.396(3) . ?
C69 C70 1.504(3) . ?
C71 C73 1.392(3) . ?
C71 C72 1.503(3) . ?
C73 C74 1.387(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.508(3) . ?
C76 C77 1.510(3) . ?
C77 C79 1.389(3) 2_566 ?
C77 C78 1.397(4) . ?
C78 C79 1.390(3) . ?
C78 C80 1.506(4) . ?
C79 H79 0.9300 . ?
O25 H25A 0.8500 . ?
O25 H25B 0.8500 . ?
O26 H26A 0.8501 . ?
O26 H26B 0.8500 . ?
O27 H27A 0.8577 . ?
O27 H27B 0.8503 . ?
O28 H28A 0.8501 . ?
O28 H28B 0.8504 . ?
O29 H29A 0.8498 . ?
O29 H29B 0.9208 . ?
N0AA C1 1.140(5) . ?
N1AA C11 1.341(4) . ?
N1AA C9 1.346(4) . ?
N1AA C8 1.493(4) . ?
N3 C18 1.341(4) . ?
N3 C16 1.349(4) . ?
N3 C19 1.503(4) . ?
N4 C26 1.137(5) . ?
C1 C5 1.444(5) . ?
C2 C5 1.389(5) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C7 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C6 C7 1.386(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.496(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.363(4) . ?
C9 H9 0.9300 . ?
C10 C13 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.476(4) . ?
C14 C15 1.385(4) . ?
C14 C17 1.398(4) . ?
C15 C16 1.363(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.361(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.499(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C24 1.380(4) . ?
C20 C21 1.382(5) . ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9300 . ?
C23 C25 1.392(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.447(5) . ?
N5 C27 1.138(4) . ?
N6 C37 1.345(3) . ?
N6 C35 1.352(3) . ?
N6 C34 1.502(4) . ?
N7 C42 1.334(4) . ?
N7 C44 1.344(4) . ?
N7 C45 1.498(4) . ?
N8 C52 1.134(5) . ?
C27 C28 1.439(4) . ?
C28 C31 1.387(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.378(5) . ?
C29 H29 0.9300 . ?
C30 C33 1.380(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(4) . ?
C32 C34 1.504(4) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.363(4) . ?
C35 H35 0.9300 . ?
C36 C39 1.391(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.365(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.486(4) . ?
C40 C41 1.386(4) . ?
C40 C43 1.387(4) . ?
C41 C42 1.365(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.360(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.498(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C50 1.384(4) . ?
C46 C47 1.387(4) . ?
C47 C48 1.384(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(5) . ?
C48 H48 0.9300 . ?
C49 C51 1.377(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.389(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.442(5) . ?
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 O10 C53 O9 20.3(4) 2_676 . . . ?
Zn1 O10 C53 C54 -160.21(19) 2_676 . . . ?
Zn3 O9 C53 O10 -3.4(5) 2_676 . . . ?
Zn3 O9 C53 C54 177.13(19) 2_676 . . . ?
O10 C53 C54 C58 -170.9(2) . . . . ?
O9 C53 C54 C58 8.6(3) . . . . ?
O10 C53 C54 C55 11.0(4) . . . . ?
O9 C53 C54 C55 -169.5(2) . . . . ?
C58 C54 C55 C56 1.5(3) . . . . ?
C53 C54 C55 C56 179.5(2) . . . . ?
C58 C54 C55 C82 -176.5(2) . . . . ?
C53 C54 C55 C82 1.6(4) . . . . ?
C54 C55 C56 C57 -2.7(4) . . . . ?
C82 C55 C56 C57 175.5(2) . . . . ?
C55 C56 C57 C59 1.4(4) . . . . ?
C55 C56 C57 C81 -178.1(2) . . . . ?
C55 C54 C58 C59 1.0(4) . . . . ?
C53 C54 C58 C59 -177.1(2) . . . . ?
C54 C58 C59 C57 -2.3(4) . . . . ?
C54 C58 C59 C60 175.3(2) . . . . ?
C56 C57 C59 C58 1.1(4) . . . . ?
C81 C57 C59 C58 -179.3(2) . . . . ?
C56 C57 C59 C60 -176.3(2) . . . . ?
C81 C57 C59 C60 3.3(4) . . . . ?
Zn3 O7 C60 O8 8.3(3) . . . . ?
Zn3 O7 C60 C59 -164.71(15) . . . . ?
C58 C59 C60 O8 -82.2(3) . . . . ?
C57 C59 C60 O8 95.2(3) . . . . ?
C58 C59 C60 O7 91.4(3) . . . . ?
C57 C59 C60 O7 -91.2(3) . . . . ?
Zn3 O6 C61 O5 15.9(4) . . . . ?
Zn3 O6 C61 C62 -167.33(16) . . . . ?
O5 C61 C62 C64 43.6(4) . . . . ?
O6 C61 C62 C64 -133.3(2) . . . . ?
O5 C61 C62 C63 -140.5(3) . . . . ?
O6 C61 C62 C63 42.5(3) . . . . ?
C64 C62 C63 C64 1.6(4) . . . 2_666 ?
C61 C62 C63 C64 -174.2(2) . . . 2_666 ?
C64 C62 C63 C65 -173.4(2) . . . . ?
C61 C62 C63 C65 10.8(4) . . . . ?
C63 C62 C64 C63 -1.6(4) . . . 2_666 ?
C61 C62 C64 C63 174.3(2) . . . 2_666 ?
Zn1 O2 C65 O1 23.6(3) . . . . ?
Zn1 O2 C65 C63 -158.74(16) . . . . ?
C64 C63 C65 O1 46.9(3) 2_666 . . . ?
C62 C63 C65 O1 -138.1(3) . . . . ?
C64 C63 C65 O2 -130.9(2) 2_666 . . . ?
C62 C63 C65 O2 44.1(3) . . . . ?
Zn1 O3 C66 O4 -10.6(4) . . . . ?
Zn1 O3 C66 C67 165.26(17) . . . . ?
Zn3 O4 C66 O3 -31.4(4) . . . . ?
Zn3 O4 C66 C67 152.85(17) . . . . ?
O3 C66 C67 C68 -34.4(3) . . . . ?
O4 C66 C67 C68 141.9(2) . . . . ?
O3 C66 C67 C74 149.5(2) . . . . ?
O4 C66 C67 C74 -34.3(3) . . . . ?
C74 C67 C68 C69 1.8(4) . . . . ?
C66 C67 C68 C69 -174.4(2) . . . . ?
C67 C68 C69 C71 1.2(4) . . . . ?
C67 C68 C69 C70 -176.6(2) . . . . ?
Zn1 O22 C70 O21 1.6(2) 2_665 . . . ?
Zn1 O22 C70 C69 -172.01(19) 2_665 . . . ?
Zn1 O21 C70 O22 -1.8(3) 2_665 . . . ?
Zn1 O21 C70 C69 171.62(18) 2_665 . . . ?
C68 C69 C70 O22 65.4(3) . . . . ?
C71 C69 C70 O22 -112.2(3) . . . . ?
C68 C69 C70 O21 -108.3(3) . . . . ?
C71 C69 C70 O21 74.1(3) . . . . ?
C68 C69 C71 C73 -1.8(3) . . . . ?
C70 C69 C71 C73 175.7(2) . . . . ?
C68 C69 C71 C72 -179.6(2) . . . . ?
C70 C69 C71 C72 -2.0(4) . . . . ?
Zn4 O23 C72 O24 9.7(4) 1_544 . . . ?
Zn4 O23 C72 C71 -172.32(17) 1_544 . . . ?
Zn2 O24 C72 O23 -10.4(5) 2_565 . . . ?
Zn2 O24 C72 C71 171.6(2) 2_565 . . . ?
C73 C71 C72 O23 -160.5(2) . . . . ?
C69 C71 C72 O23 17.2(3) . . . . ?
C73 C71 C72 O24 17.7(3) . . . . ?
C69 C71 C72 O24 -164.6(2) . . . . ?
C69 C71 C73 C74 -0.5(4) . . . . ?
C72 C71 C73 C74 177.3(2) . . . . ?
C71 C73 C74 C67 3.4(4) . . . . ?
C71 C73 C74 C75 -171.2(2) . . . . ?
C68 C67 C74 C73 -4.0(3) . . . . ?
C66 C67 C74 C73 172.0(2) . . . . ?
C68 C67 C74 C75 170.4(2) . . . . ?
C66 C67 C74 C75 -13.5(4) . . . . ?
Zn2 O19 C75 O20 1.0(4) . . . . ?
Zn2 O19 C75 C74 177.47(15) . . . . ?
C73 C74 C75 O20 129.1(3) . . . . ?
C67 C74 C75 O20 -45.4(4) . . . . ?
C73 C74 C75 O19 -47.6(3) . . . . ?
C67 C74 C75 O19 137.9(2) . . . . ?
Zn2 O16 C76 O15 18.3(4) . . . . ?
Zn2 O16 C76 C77 -163.24(16) . . . . ?
O15 C76 C77 C79 58.6(4) . . . 2_566 ?
O16 C76 C77 C79 -120.0(3) . . . 2_566 ?
O15 C76 C77 C78 -125.2(3) . . . . ?
O16 C76 C77 C78 56.3(3) . . . . ?
C79 C77 C78 C79 0.7(4) 2_566 . . . ?
C76 C77 C78 C79 -175.5(2) . . . . ?
C79 C77 C78 C80 -178.0(2) 2_566 . . . ?
C76 C77 C78 C80 5.8(4) . . . . ?
C77 C78 C79 C77 -0.7(4) . . . 2_566 ?
C80 C78 C79 C77 178.0(2) . . . 2_566 ?
Zn4 O14 C80 O13 18.0(4) 2_576 . . . ?
Zn4 O14 C80 C78 -163.83(17) 2_576 . . . ?
C79 C78 C80 O13 35.9(4) . . . . ?
C77 C78 C80 O13 -145.4(3) . . . . ?
C79 C78 C80 O14 -142.3(3) . . . . ?
C77 C78 C80 O14 36.4(4) . . . . ?
Zn4 O18 C81 O17 4.7(5) 2_576 . . . ?
Zn4 O18 C81 C57 -177.5(2) 2_576 . . . ?
Zn2 O17 C81 O18 -15.0(4) . . . . ?
Zn2 O17 C81 C57 167.25(17) . . . . ?
C56 C57 C81 O18 -7.7(3) . . . . ?
C59 C57 C81 O18 172.7(2) . . . . ?
C56 C57 C81 O17 170.2(2) . . . . ?
C59 C57 C81 O17 -9.4(4) . . . . ?
Zn4 O12 C82 O11 -2.3(3) . . . . ?
Zn4 O12 C82 C55 169.71(16) . . . . ?
C56 C55 C82 O11 66.3(3) . . . . ?
C54 C55 C82 O11 -115.6(3) . . . . ?
C56 C55 C82 O12 -106.0(3) . . . . ?
C54 C55 C82 O12 72.0(3) . . . . ?
C5 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C7 0.0(6) . . . . ?
C3 C2 C5 C6 0.2(5) . . . . ?
C3 C2 C5 C1 178.7(3) . . . . ?
C2 C5 C6 C7 0.9(5) . . . . ?
C1 C5 C6 C7 -177.6(3) . . . . ?
C3 C4 C7 C6 1.1(5) . . . . ?
C3 C4 C7 C8 -176.7(3) . . . . ?
C5 C6 C7 C4 -1.6(5) . . . . ?
C5 C6 C7 C8 176.2(3) . . . . ?
C11 N1AA C8 C7 125.9(3) . . . . ?
C9 N1AA C8 C7 -54.5(4) . . . . ?
C4 C7 C8 N1AA 112.7(3) . . . . ?
C6 C7 C8 N1AA -65.1(4) . . . . ?
C11 N1AA C9 C10 -1.5(4) . . . . ?
C8 N1AA C9 C10 178.9(3) . . . . ?
N1AA C9 C10 C13 0.6(4) . . . . ?
C9 N1AA C11 C12 1.3(5) . . . . ?
C8 N1AA C11 C12 -179.1(3) . . . . ?
N1AA C11 C12 C13 -0.1(5) . . . . ?
C9 C10 C13 C12 0.6(4) . . . . ?
C9 C10 C13 C14 -179.9(3) . . . . ?
C11 C12 C13 C10 -0.9(5) . . . . ?
C11 C12 C13 C14 179.7(3) . . . . ?
C10 C13 C14 C15 1.4(4) . . . . ?
C12 C13 C14 C15 -179.3(3) . . . . ?
C10 C13 C14 C17 -178.9(3) . . . . ?
C12 C13 C14 C17 0.5(4) . . . . ?
C17 C14 C15 C16 -2.3(4) . . . . ?
C13 C14 C15 C16 177.4(3) . . . . ?
C18 N3 C16 C15 2.7(5) . . . . ?
C19 N3 C16 C15 -177.2(3) . . . . ?
C14 C15 C16 N3 0.1(5) . . . . ?
C15 C14 C17 C18 1.9(5) . . . . ?
C13 C14 C17 C18 -177.8(3) . . . . ?
C16 N3 C18 C17 -3.1(5) . . . . ?
C19 N3 C18 C17 176.7(3) . . . . ?
C14 C17 C18 N3 0.8(5) . . . . ?
C18 N3 C19 C20 -124.6(3) . . . . ?
C16 N3 C19 C20 55.3(4) . . . . ?
N3 C19 C20 C24 82.8(4) . . . . ?
N3 C19 C20 C21 -94.6(4) . . . . ?
C24 C20 C21 C22 -1.2(5) . . . . ?
C19 C20 C21 C22 176.2(3) . . . . ?
C20 C21 C22 C23 1.5(6) . . . . ?
C21 C22 C23 C25 -0.7(6) . . . . ?
C21 C20 C24 C25 0.2(5) . . . . ?
C19 C20 C24 C25 -177.3(3) . . . . ?
C20 C24 C25 C23 0.6(5) . . . . ?
C20 C24 C25 C26 179.3(3) . . . . ?
C22 C23 C25 C24 -0.4(5) . . . . ?
C22 C23 C25 C26 -179.1(3) . . . . ?
C31 C28 C29 C30 -0.8(5) . . . . ?
C27 C28 C29 C30 176.3(3) . . . . ?
C28 C29 C30 C33 -0.8(5) . . . . ?
C29 C28 C31 C32 2.8(4) . . . . ?
C27 C28 C31 C32 -174.4(3) . . . . ?
C28 C31 C32 C33 -3.3(4) . . . . ?
C28 C31 C32 C34 172.6(3) . . . . ?
C29 C30 C33 C32 0.3(6) . . . . ?
C31 C32 C33 C30 1.8(5) . . . . ?
C34 C32 C33 C30 -174.0(3) . . . . ?
C37 N6 C34 C32 161.1(2) . . . . ?
C35 N6 C34 C32 -19.8(4) . . . . ?
C31 C32 C34 N6 -72.1(3) . . . . ?
C33 C32 C34 N6 103.6(3) . . . . ?
C37 N6 C35 C36 -2.4(4) . . . . ?
C34 N6 C35 C36 178.6(2) . . . . ?
N6 C35 C36 C39 0.4(4) . . . . ?
C35 N6 C37 C38 2.1(4) . . . . ?
C34 N6 C37 C38 -178.8(2) . . . . ?
N6 C37 C38 C39 0.1(4) . . . . ?
C35 C36 C39 C38 1.7(4) . . . . ?
C35 C36 C39 C40 -177.1(2) . . . . ?
C37 C38 C39 C36 -2.0(4) . . . . ?
C37 C38 C39 C40 176.8(2) . . . . ?
C36 C39 C40 C41 -21.9(4) . . . . ?
C38 C39 C40 C41 159.4(3) . . . . ?
C36 C39 C40 C43 157.7(3) . . . . ?
C38 C39 C40 C43 -21.1(4) . . . . ?
C43 C40 C41 C42 -0.1(4) . . . . ?
C39 C40 C41 C42 179.5(3) . . . . ?
C44 N7 C42 C41 0.3(5) . . . . ?
C45 N7 C42 C41 178.9(3) . . . . ?
C40 C41 C42 N7 -0.3(5) . . . . ?
C41 C40 C43 C44 0.4(5) . . . . ?
C39 C40 C43 C44 -179.2(3) . . . . ?
C42 N7 C44 C43 0.1(5) . . . . ?
C45 N7 C44 C43 -178.6(3) . . . . ?
C40 C43 C44 N7 -0.4(5) . . . . ?
C42 N7 C45 C46 128.3(3) . . . . ?
C44 N7 C45 C46 -53.0(4) . . . . ?
N7 C45 C46 C50 111.4(3) . . . . ?
N7 C45 C46 C47 -70.2(4) . . . . ?
C50 C46 C47 C48 0.2(5) . . . . ?
C45 C46 C47 C48 -178.3(3) . . . . ?
C46 C47 C48 C49 0.1(5) . . . . ?
C47 C48 C49 C51 -0.7(5) . . . . ?
C47 C46 C50 C51 0.1(5) . . . . ?
C45 C46 C50 C51 178.6(3) . . . . ?
C48 C49 C51 C50 1.1(5) . . . . ?
C48 C49 C51 C52 -179.1(3) . . . . ?
C46 C50 C51 C49 -0.7(5) . . . . ?
C46 C50 C51 C52 179.4(3) . . . . ?
