#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:52:09 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707717.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_7707717
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                114.1370(10)
_cell_angle_beta                 100.258(2)
_cell_angle_gamma                101.247(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5861(8)
_cell_length_b                   16.7515(8)
_cell_length_c                   16.9797(8)
_cell_measurement_temperature    298(2)
_cell_volume                     3799.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42498
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_min         2.218
_exptl_absorpt_coefficient_mu    1.343
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1912
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         13841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+2.3724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12263
_reflns_number_total             13841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01685g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7707716--7707718.cif.'
_cod_database_code               7707717
_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 0.59055(2) 0.62884(2) 0.26878(2) 0.01621(5) Uani 1 1 d . . . . .
Zn2 Zn 0.07195(2) 0.62208(2) 0.25776(2) 0.01514(5) Uani 1 1 d . . . . .
Zn3 Zn 0.42098(2) 0.73349(2) 0.36636(2) 0.01605(5) Uani 1 1 d . . . . .
Zn4 Zn -0.09173(2) 0.73269(2) 0.36663(2) 0.01605(5) Uani 1 1 d . . . . .
O1 O 0.50282(12) 0.44935(10) 0.26791(10) 0.0413(4) Uani 1 1 d . . . . .
O2 O 0.58974(9) 0.59297(10) 0.36404(9) 0.0289(3) Uani 1 1 d . . . . .
O3 O 0.46490(9) 0.57600(10) 0.18803(9) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.37788(10) 0.66719(9) 0.23386(8) 0.0315(3) Uani 1 1 d . . . . .
O5 O 0.50548(16) 0.73438(11) 0.54110(11) 0.0591(5) Uani 1 1 d . . . . .
O6 O 0.42636(10) 0.63631(10) 0.39908(10) 0.0316(3) Uani 1 1 d . . . . .
O7 O 0.34281(10) 0.80151(9) 0.42295(9) 0.0288(3) Uani 1 1 d . . . . .
O8 O 0.32353(12) 0.84965(10) 0.31858(10) 0.0419(4) Uani 1 1 d . . . . .
O9 O 0.45865(9) 1.17687(9) 0.59565(10) 0.0366(4) Uani 1 1 d . . . . .
O10 O 0.36174(10) 1.23624(9) 0.66630(10) 0.0368(4) Uani 1 1 d . . . . .
O11 O 0.14185(13) 1.13734(11) 0.65994(11) 0.0467(4) Uani 1 1 d . . . . .
O12 O 0.16812(11) 1.19843(10) 0.57124(10) 0.0337(3) Uani 1 1 d . . . . .
O13 O -0.08647(10) 0.63270(10) 0.39775(10) 0.0321(3) Uani 1 1 d . . . . .
O14 O -0.0180(2) 0.72718(13) 0.54120(13) 0.0953(9) Uani 1 1 d . . . . .
O15 O 0.03391(9) 0.80955(10) 0.39853(10) 0.0364(4) Uani 1 1 d . . . . .
O16 O 0.13403(10) 0.75457(9) 0.33035(10) 0.0337(3) Uani 1 1 d . . . . .
O17 O 0.07051(9) 0.58338(10) 0.34954(9) 0.0307(3) Uani 1 1 d . . . . .
O18 O -0.03350(15) 0.44837(12) 0.26099(11) 0.0606(5) Uani 1 1 d . . . . .
O19 O 0.12881(9) 0.59032(10) 0.16095(9) 0.0285(3) Uani 1 1 d . . . . .
O20 O 0.21957(12) 0.53092(13) 0.22162(10) 0.0461(4) Uani 1 1 d . . . . .
O21 O 0.33237(11) 0.44739(11) -0.20212(10) 0.0411(4) Uani 1 1 d . . . . .
O22 O 0.36180(13) 0.35346(13) -0.15141(11) 0.0527(5) Uani 1 1 d . . . . .
O23 O 0.14688(9) 0.34070(10) -0.23516(9) 0.0317(3) Uani 1 1 d . . . . .
O24 O 0.04696(9) 0.40440(11) -0.17440(9) 0.0352(4) Uani 1 1 d . . . . .
C013 C 0.12382(12) 0.39263(12) -0.17164(11) 0.0182(4) Uani 1 1 d . . . . .
C53 C 0.38271(12) 1.17285(12) 0.61061(12) 0.0200(4) Uani 1 1 d . . . . .
C54 C 0.17514(12) 1.14122(12) 0.60119(12) 0.0213(4) Uani 1 1 d . . . . .
C55 C 0.30997(12) 1.08132(12) 0.55548(11) 0.0184(4) Uani 1 1 d . . . . .
C56 C 0.21761(12) 1.06821(12) 0.55317(12) 0.0186(4) Uani 1 1 d . . . . .
C57 C 0.15656(12) 0.98085(12) 0.49941(12) 0.0219(4) Uani 1 1 d . . . . .
H57 H 0.095773 0.971277 0.499527 0.026 Uiso 1 1 calc R U . . .
C58 C 0.18295(12) 0.90709(12) 0.44538(12) 0.0196(4) Uani 1 1 d . . . . .
C59 C 0.33655(12) 1.00709(12) 0.50292(12) 0.0196(4) Uani 1 1 d . . . . .
H59 H 0.397987 1.015680 0.505644 0.023 Uiso 1 1 calc R U . . .
C60 C 0.27487(12) 0.92066(12) 0.44653(12) 0.0180(4) Uani 1 1 d . . . . .
C61 C 0.31429(12) 0.84979(12) 0.38832(12) 0.0218(4) Uani 1 1 d . . . . .
C62 C 0.47580(14) 0.65753(14) 0.47755(13) 0.0274(4) Uani 1 1 d . . . . .
C63 C 0.49216(13) 0.57717(13) 0.48967(12) 0.0218(4) Uani 1 1 d . . . . .
C64 C 0.51253(12) 0.50679(13) 0.42333(12) 0.0212(4) Uani 1 1 d . . . . .
C65 C 0.51867(13) 0.42995(13) 0.43385(13) 0.0241(4) Uani 1 1 d . . . . .
H65 H 0.530294 0.382226 0.388666 0.029 Uiso 1 1 calc R U . . .
C66 C 0.53494(14) 0.51546(14) 0.34377(13) 0.0250(4) Uani 1 1 d . . . . .
C67 C 0.39353(12) 0.59854(12) 0.17906(11) 0.0185(4) Uani 1 1 d . . . . .
C68 C 0.32122(12) 0.53993(12) 0.09030(11) 0.0170(4) Uani 1 1 d . . . . .
C69 C 0.34928(12) 0.50319(12) 0.01354(11) 0.0188(4) Uani 1 1 d . . . . .
H69 H 0.411262 0.511285 0.019481 0.023 Uiso 1 1 calc R U . . .
C70 C 0.28733(12) 0.45452(12) -0.07221(11) 0.0177(4) Uani 1 1 d . . . . .
C71 C 0.32717(13) 0.41421(14) -0.14863(12) 0.0273(4) Uani 1 1 d . . . . .
C72 C 0.19447(12) 0.44461(12) -0.08097(11) 0.0167(4) Uani 1 1 d . . . . .
C73 C 0.16615(12) 0.48091(12) -0.00370(11) 0.0184(4) Uani 1 1 d . . . . .
H73 H 0.104367 0.474503 -0.009696 0.022 Uiso 1 1 calc R U . . .
C74 C 0.22773(12) 0.52639(12) 0.08198(11) 0.0179(4) Uani 1 1 d . . . . .
C75 C 0.19129(12) 0.55165(13) 0.16270(12) 0.0216(4) Uani 1 1 d . . . . .
C76 C 0.01179(14) 0.51113(14) 0.33528(13) 0.0288(4) Uani 1 1 d . . . . .
C77 C 0.01998(13) 0.43217(14) 0.43266(13) 0.0257(4) Uani 1 1 d . . . . .
H77 H 0.033004 0.386080 0.387064 0.031 Uiso 1 1 calc R U . . .
C78 C 0.00244(13) 0.50481(13) 0.41994(13) 0.0237(4) Uani 1 1 d . . . . .
C79 C -0.01855(13) 0.57334(13) 0.48777(13) 0.0245(4) Uani 1 1 d . . . . .
C80 C -0.04161(16) 0.65182(15) 0.47617(15) 0.0338(5) Uani 1 1 d . . . . .
C81 C 0.11128(12) 0.81616(12) 0.38730(12) 0.0208(4) Uani 1 1 d . . . . .
O25 O 0.31378(12) 0.39674(12) 0.19085(12) 0.0516(4) Uani 1 1 d . . . . .
H25A H 0.371156 0.416884 0.215501 0.077 Uiso 1 1 d R U . . .
H25B H 0.290386 0.440664 0.201401 0.077 Uiso 1 1 d R U . . .
O26 O 0.23816(13) 0.55297(14) -0.25672(12) 0.0632(5) Uani 1 1 d . . . . .
H26A H 0.258943 0.514172 -0.245674 0.095 Uiso 1 1 d R U . . .
H26B H 0.191573 0.516202 -0.303544 0.095 Uiso 1 1 d R U . . .
O27 O 0.0238(3) 0.1914(2) 0.2840(2) 0.1613(16) Uani 1 1 d . . . . .
H27A H 0.020144 0.212061 0.337734 0.242 Uiso 1 1 d R U . . .
H27B H -0.001996 0.221271 0.262344 0.242 Uiso 1 1 d R U . . .
O28 O 0.0032(3) 0.2811(3) 0.1818(2) 0.1615(16) Uani 1 1 d . . . . .
H28A H 0.049812 0.285179 0.160184 0.242 Uiso 1 1 d R U . . .
H28B H -0.003678 0.334040 0.197994 0.242 Uiso 1 1 d R U . . .
O29 O 0.13952(18) 0.27310(17) 0.0923(2) 0.1087(9) Uani 1 1 d . . . . .
H29A H 0.193890 0.298601 0.126973 0.163 Uiso 1 1 d R U . . .
H29B H 0.130110 0.217381 0.077483 0.163 Uiso 1 1 d R U . . .
N1 N 0.8977(3) -0.0913(2) -0.0877(2) 0.1014(11) Uani 1 1 d . . . . .
N2 N 0.87484(14) 0.28894(13) -0.04088(14) 0.0424(5) Uani 1 1 d . . . . .
N3 N 0.42976(15) 0.27845(13) -0.01794(14) 0.0440(5) Uani 1 1 d . . . . .
N4 N 0.2289(2) -0.0850(2) -0.0013(2) 0.0768(8) Uani 1 1 d . . . . .
C1 C 0.9186(2) -0.0357(2) -0.1088(2) 0.0716(9) Uani 1 1 d . . . . .
C2 C 0.94189(18) 0.0346(2) -0.1366(2) 0.0541(7) Uani 1 1 d . . . . .
C3 C 0.9557(2) 0.0106(2) -0.2207(2) 0.0640(8) Uani 1 1 d . . . . .
H3 H 0.951183 -0.049796 -0.258533 0.077 Uiso 1 1 calc R U . . .
C4 C 0.9765(2) 0.0785(2) -0.2473(2) 0.0683(9) Uani 1 1 d . . . . .
H4 H 0.986991 0.063865 -0.303095 0.082 Uiso 1 1 calc R U . . .
C5 C 0.94767(18) 0.12396(19) -0.07985(19) 0.0512(6) Uani 1 1 d . . . . .
H5 H 0.938642 0.139136 -0.023430 0.061 Uiso 1 1 calc R U . . .
C6 C 0.98171(19) 0.1670(2) -0.1915(2) 0.0575(7) Uani 1 1 d . . . . .
H6 H 0.995289 0.211834 -0.210119 0.069 Uiso 1 1 calc R U . . .
C7 C 0.96706(16) 0.19075(19) -0.10794(18) 0.0467(6) Uani 1 1 d . . . . .
C8 C 0.96813(18) 0.28665(19) -0.04944(19) 0.0522(7) Uani 1 1 d . . . . .
H8A H 1.010274 0.309692 0.009823 0.063 Uiso 1 1 calc R U . . .
H8B H 0.989111 0.325979 -0.075426 0.063 Uiso 1 1 calc R U . . .
C9 C 0.80499(17) 0.25275(15) -0.11694(16) 0.0393(5) Uani 1 1 d . . . . .
H9 H 0.816086 0.228153 -0.172767 0.047 Uiso 1 1 calc R U . . .
C10 C 0.71863(16) 0.25194(15) -0.11268(15) 0.0376(5) Uani 1 1 d . . . . .
H10 H 0.671153 0.226508 -0.165666 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8598(2) 0.32653(19) 0.04024(17) 0.0529(7) Uani 1 1 d . . . . .
H11 H 0.908577 0.352457 0.092248 0.063 Uiso 1 1 calc R U . . .
C12 C 0.77448(19) 0.32716(18) 0.04730(17) 0.0502(6) Uani 1 1 d . . . . .
H12 H 0.765387 0.353355 0.103927 0.060 Uiso 1 1 calc R U . . .
C13 C 0.70035(17) 0.28875(14) -0.02989(14) 0.0373(5) Uani 1 1 d . . . . .
C14 C 0.60672(17) 0.28769(14) -0.02525(15) 0.0375(5) Uani 1 1 d . . . . .
C15 C 0.53420(17) 0.24813(16) -0.10329(16) 0.0404(5) Uani 1 1 d . . . . .
H15 H 0.545138 0.224259 -0.159230 0.048 Uiso 1 1 calc R U . . .
C16 C 0.44694(19) 0.24395(16) -0.09865(16) 0.0442(6) Uani 1 1 d . . . . .
H16 H 0.398981 0.217171 -0.151426 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5862(2) 0.32548(16) 0.05689(16) 0.0480(6) Uani 1 1 d . . . . .
H17 H 0.632941 0.354192 0.110734 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4983(2) 0.32050(16) 0.05851(17) 0.0492(6) Uani 1 1 d . . . . .
H18 H 0.485827 0.346695 0.113487 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3321(2) 0.26803(19) -0.0170(2) 0.0566(7) Uani 1 1 d . . . . .
H19A H 0.329369 0.292127 0.044792 0.068 Uiso 1 1 calc R U . . .
H19B H 0.307103 0.302966 -0.043560 0.068 Uiso 1 1 calc R U . . .
C21 C 0.1810(2) 0.0419(2) -0.2073(2) 0.0671(8) Uani 1 1 d . . . . .
H21 H 0.150223 0.018477 -0.267963 0.080 Uiso 1 1 calc R U . . .
C22 C 0.1788(2) -0.0162(2) -0.1681(2) 0.0641(8) Uani 1 1 d . . . . .
H22 H 0.146062 -0.078045 -0.201498 0.077 Uiso 1 1 calc R U . . .
C23 C 0.27621(18) 0.16923(19) -0.06864(17) 0.0477(6) Uani 1 1 d . . . . .
C24 C 0.27535(17) 0.11216(19) -0.02842(17) 0.0460(6) Uani 1 1 d . . . . .
H24 H 0.307515 0.135659 0.031873 0.055 Uiso 1 1 calc R U . . .
C25 C 0.22657(18) 0.01992(19) -0.07788(18) 0.0498(6) Uani 1 1 d . . . . .
C26 C 0.2275(2) -0.0386(2) -0.0349(2) 0.0588(7) Uani 1 1 d . . . . .
C82 C 0.2277(2) 0.1328(2) -0.15839(19) 0.0588(7) Uani 1 1 d . . . . .
H82 H 0.226909 0.170930 -0.185670 0.071 Uiso 1 1 calc R U . . .
N5 N 0.43755(16) 0.1944(2) 0.16432(15) 0.0650(7) Uani 1 1 d . . . . .
N6 N 0.75588(11) 0.42820(12) 0.50647(11) 0.0298(4) Uani 1 1 d . . . . .
N7 N 0.71324(14) 0.87229(13) 0.67424(13) 0.0399(4) Uani 1 1 d . . . . .
N8 N 0.4901(3) 1.0850(2) 0.9725(2) 0.0889(10) Uani 1 1 d . . . . .
C27 C 0.51276(18) 0.20274(18) 0.19191(16) 0.0447(6) Uani 1 1 d . . . . .
C28 C 0.60755(16) 0.21949(15) 0.23306(15) 0.0367(5) Uani 1 1 d . . . . .
C29 C 0.66965(19) 0.20409(17) 0.18282(17) 0.0478(6) Uani 1 1 d . . . . .
H29 H 0.650073 0.179106 0.120366 0.057 Uiso 1 1 calc R U . . .
C30 C 0.76046(19) 0.22652(19) 0.22730(18) 0.0544(7) Uani 1 1 d . . . . .
H30 H 0.802315 0.215527 0.194357 0.065 Uiso 1 1 calc R U . . .
C31 C 0.79035(18) 0.26515(18) 0.32020(18) 0.0493(6) Uani 1 1 d . . . . .
H31 H 0.852058 0.280653 0.349281 0.059 Uiso 1 1 calc R U . . .
C32 C 0.63681(15) 0.25617(14) 0.32617(15) 0.0339(5) Uani 1 1 d . . . . .
H32 H 0.594606 0.264149 0.358982 0.041 Uiso 1 1 calc R U . . .
C33 C 0.72851(16) 0.28089(15) 0.37026(15) 0.0364(5) Uani 1 1 d . . . . .
C34 C 0.75999(17) 0.33081(16) 0.47160(15) 0.0397(5) Uani 1 1 d . . . . .
H34A H 0.822219 0.331231 0.492738 0.048 Uiso 1 1 calc R U . . .
H34B H 0.721644 0.298785 0.495163 0.048 Uiso 1 1 calc R U . . .
C35 C 0.75376(14) 0.47108(15) 0.45418(14) 0.0328(5) Uani 1 1 d . . . . .
H35 H 0.756242 0.440602 0.395335 0.039 Uiso 1 1 calc R U . . .
C36 C 0.74803(14) 0.55837(15) 0.48640(14) 0.0320(5) Uani 1 1 d . . . . .
H36 H 0.746061 0.586514 0.449185 0.038 Uiso 1 1 calc R U . . .
C37 C 0.75549(14) 0.47255(15) 0.59255(14) 0.0325(5) Uani 1 1 d . . . . .
H37 H 0.758532 0.443223 0.628671 0.039 Uiso 1 1 calc R U . . .
C38 C 0.75065(15) 0.56047(16) 0.62752(14) 0.0345(5) Uani 1 1 d . . . . .
H38 H 0.751088 0.590443 0.687406 0.041 Uiso 1 1 calc R U . . .
C39 C 0.74509(13) 0.60580(15) 0.57470(13) 0.0292(4) Uani 1 1 d . . . . .
C40 C 0.73446(14) 0.69920(15) 0.61009(14) 0.0320(5) Uani 1 1 d . . . . .
C41 C 0.75736(18) 0.75516(17) 0.57062(16) 0.0446(6) Uani 1 1 d . . . . .
H41 H 0.780277 0.734466 0.521359 0.054 Uiso 1 1 calc R U . . .
C42 C 0.74632(18) 0.84073(18) 0.60396(17) 0.0464(6) Uani 1 1 d . . . . .
H42 H 0.762230 0.877667 0.577053 0.056 Uiso 1 1 calc R U . . .
C43 C 0.70064(18) 0.73387(17) 0.68335(16) 0.0425(6) Uani 1 1 d . . . . .
H43 H 0.684706 0.698542 0.711814 0.051 Uiso 1 1 calc R U . . .
C44 C 0.69063(19) 0.81971(17) 0.71386(17) 0.0476(6) Uani 1 1 d . . . . .
H44 H 0.667750 0.842076 0.762942 0.057 Uiso 1 1 calc R U . . .
C45 C 0.70338(19) 0.96728(17) 0.71135(19) 0.0508(6) Uani 1 1 d . . . . .
H45A H 0.747717 1.005186 0.770088 0.061 Uiso 1 1 calc R U . . .
H45B H 0.717027 0.993609 0.672003 0.061 Uiso 1 1 calc R U . . .
C46 C 0.60981(18) 0.96908(15) 0.72027(15) 0.0401(5) Uani 1 1 d . . . . .
C47 C 0.53515(19) 0.93408(16) 0.64488(16) 0.0462(6) Uani 1 1 d . . . . .
H47 H 0.542966 0.907657 0.587703 0.055 Uiso 1 1 calc R U . . .
C48 C 0.4497(2) 0.93790(17) 0.65350(17) 0.0520(7) Uani 1 1 d . . . . .
H48 H 0.400318 0.913843 0.602276 0.062 Uiso 1 1 calc R U . . .
C49 C 0.4369(2) 0.97739(17) 0.73807(19) 0.0521(7) Uani 1 1 d . . . . .
H49 H 0.379311 0.980666 0.744061 0.063 Uiso 1 1 calc R U . . .
C50 C 0.59686(19) 1.00810(15) 0.80506(16) 0.0439(6) Uani 1 1 d . . . . .
H50 H 0.646109 1.031737 0.856307 0.053 Uiso 1 1 calc R U . . .
C51 C 0.51092(19) 1.01196(16) 0.81363(16) 0.0453(6) Uani 1 1 d . . . . .
C52 C 0.4990(2) 1.05208(19) 0.9027(2) 0.0600(8) 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 106.45(6) . . ?
O2 Zn1 O10 104.00(6) . 2_676 ?
O3 Zn1 O10 116.70(6) . 2_676 ?
O2 Zn1 O21 100.40(6) . 2_665 ?
O3 Zn1 O21 106.87(6) . 2_665 ?
O10 Zn1 O21 120.24(6) 2_676 2_665 ?
O2 Zn1 O22 157.61(6) . 2_665 ?
O3 Zn1 O22 87.67(6) . 2_665 ?
O10 Zn1 O22 84.05(6) 2_676 2_665 ?
O21 Zn1 O22 58.20(6) 2_665 2_665 ?
O2 Zn1 C71 129.53(6) . 2_665 ?
O3 Zn1 C71 97.74(6) . 2_665 ?
O10 Zn1 C71 103.39(6) 2_676 2_665 ?
O21 Zn1 C71 29.35(6) 2_665 2_665 ?
O22 Zn1 C71 28.86(6) 2_665 2_665 ?
O17 Zn2 O19 131.73(6) . . ?
O17 Zn2 O24 116.72(6) . 2_565 ?
O19 Zn2 O24 91.82(6) . 2_565 ?
O17 Zn2 O16 101.58(7) . . ?
O19 Zn2 O16 101.84(6) . . ?
O24 Zn2 O16 112.42(6) 2_565 . ?
O6 Zn3 O7 110.93(6) . . ?
O6 Zn3 O9 112.64(6) . 2_676 ?
O7 Zn3 O9 106.54(6) . 2_676 ?
O6 Zn3 O4 102.73(6) . . ?
O7 Zn3 O4 114.95(6) . . ?
O9 Zn3 O4 109.20(7) 2_676 . ?
O12 Zn4 O13 109.89(6) 2_576 . ?
O12 Zn4 O15 112.61(6) 2_576 . ?
O13 Zn4 O15 107.98(6) . . ?
O12 Zn4 O23 113.93(6) 2_576 2_565 ?
O13 Zn4 O23 98.93(6) . 2_565 ?
O15 Zn4 O23 112.48(6) . 2_565 ?
C66 O2 Zn1 117.61(12) . . ?
C67 O3 Zn1 138.49(13) . . ?
C67 O4 Zn3 131.01(12) . . ?
C62 O6 Zn3 118.36(13) . . ?
C61 O7 Zn3 116.16(12) . . ?
C53 O9 Zn3 139.70(13) . 2_676 ?
C53 O10 Zn1 136.26(13) . 2_676 ?
C54 O12 Zn4 106.00(11) . 2_576 ?
C80 O13 Zn4 119.07(14) . . ?
C81 O15 Zn4 148.40(13) . . ?
C81 O16 Zn2 130.67(13) . . ?
C76 O17 Zn2 121.34(13) . . ?
C75 O19 Zn2 119.72(12) . . ?
C71 O21 Zn1 96.67(13) . 2_665 ?
C71 O22 Zn1 83.73(13) . 2_665 ?
C013 O23 Zn4 135.58(12) . 2_565 ?
C013 O24 Zn2 142.85(12) . 2_565 ?
O23 C013 O24 126.69(17) . . ?
O23 C013 C72 117.11(15) . . ?
O24 C013 C72 116.17(15) . . ?
O10 C53 O9 126.52(18) . . ?
O10 C53 C55 117.52(16) . . ?
O9 C53 C55 115.96(15) . . ?
O11 C54 O12 123.24(17) . . ?
O11 C54 C56 119.41(17) . . ?
O12 C54 C56 116.97(16) . . ?
C59 C55 C56 118.92(16) . . ?
C59 C55 C53 117.59(16) . . ?
C56 C55 C53 123.47(15) . . ?
C57 C56 C55 118.41(16) . . ?
C57 C56 C54 115.04(15) . . ?
C55 C56 C54 126.51(16) . . ?
C56 C57 C58 122.55(17) . . ?
C56 C57 H57 118.7 . . ?
C58 C57 H57 118.7 . . ?
C57 C58 C60 118.94(16) . . ?
C57 C58 C81 118.54(16) . . ?
C60 C58 C81 122.52(16) . . ?
C60 C59 C55 122.60(16) . . ?
C60 C59 H59 118.7 . . ?
C55 C59 H59 118.7 . . ?
C59 C60 C58 118.50(16) . . ?
C59 C60 C61 115.57(15) . . ?
C58 C60 C61 125.87(16) . . ?
O8 C61 O7 126.25(17) . . ?
O8 C61 C60 118.24(17) . . ?
O7 C61 C60 115.15(16) . . ?
O5 C62 O6 125.67(18) . . ?
O5 C62 C63 119.93(18) . . ?
O6 C62 C63 114.31(17) . . ?
C65 C63 C64 119.16(17) 2_666 . ?
C65 C63 C62 119.21(16) 2_666 . ?
C64 C63 C62 121.51(16) . . ?
C65 C64 C63 119.39(17) . . ?
C65 C64 C66 119.12(16) . . ?
C63 C64 C66 121.33(16) . . ?
C63 C65 C64 121.42(17) 2_666 . ?
C63 C65 H65 119.3 2_666 . ?
C64 C65 H65 119.3 . . ?
O1 C66 O2 126.21(18) . . ?
O1 C66 C64 119.54(18) . . ?
O2 C66 C64 114.21(16) . . ?
O3 C67 O4 126.97(17) . . ?
O3 C67 C68 116.13(15) . . ?
O4 C67 C68 116.79(15) . . ?
C69 C68 C74 119.36(16) . . ?
C69 C68 C67 117.98(15) . . ?
C74 C68 C67 122.52(15) . . ?
C68 C69 C70 121.88(16) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C69 C70 C72 118.83(15) . . ?
C69 C70 C71 115.93(15) . . ?
C72 C70 C71 125.21(16) . . ?
O22 C71 O21 121.38(18) . . ?
O22 C71 C70 117.55(18) . . ?
O21 C71 C70 120.74(18) . . ?
O22 C71 Zn1 67.41(11) . 2_665 ?
O21 C71 Zn1 53.99(10) . 2_665 ?
C70 C71 Zn1 171.22(14) . 2_665 ?
C73 C72 C70 119.26(16) . . ?
C73 C72 C013 119.12(15) . . ?
C70 C72 C013 121.58(15) . . ?
C74 C73 C72 121.77(16) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C73 C74 C68 118.77(15) . . ?
C73 C74 C75 118.83(16) . . ?
C68 C74 C75 122.15(16) . . ?
O20 C75 O19 125.18(17) . . ?
O20 C75 C74 119.63(16) . . ?
O19 C75 C74 115.11(16) . . ?
O18 C76 O17 125.58(19) . . ?
O18 C76 C78 120.14(19) . . ?
O17 C76 C78 114.24(18) . . ?
C78 C77 C79 121.55(18) . 2_566 ?
C78 C77 H77 119.2 . . ?
C79 C77 H77 119.2 2_566 . ?
C77 C78 C79 119.30(17) . . ?
C77 C78 C76 119.38(17) . . ?
C79 C78 C76 121.22(17) . . ?
C77 C79 C78 119.14(17) 2_566 . ?
C77 C79 C80 119.31(17) 2_566 . ?
C78 C79 C80 121.54(17) . . ?
O14 C80 O13 124.9(2) . . ?
O14 C80 C79 119.2(2) . . ?
O13 C80 C79 115.85(18) . . ?
O15 C81 O16 125.90(17) . . ?
O15 C81 C58 116.89(16) . . ?
O16 C81 C58 117.19(16) . . ?
H25A O25 H25B 111.0 . . ?
H26A O26 H26B 100.2 . . ?
H27A O27 H27B 104.5 . . ?
H28A O28 H28B 102.3 . . ?
H29A O29 H29B 104.9 . . ?
C11 N2 C9 120.1(2) . . ?
C11 N2 C8 121.5(2) . . ?
C9 N2 C8 118.4(2) . . ?
C18 N3 C16 120.5(2) . . ?
C18 N3 C19 121.4(2) . . ?
C16 N3 C19 118.2(2) . . ?
N1 C1 C2 178.1(4) . . ?
C5 C2 C3 121.3(3) . . ?
C5 C2 C1 119.5(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C6 C4 C3 120.2(3) . . ?
C6 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C2 C5 C7 119.4(3) . . ?
C2 C5 H5 120.3 . . ?
C7 C5 H5 120.3 . . ?
C4 C6 C7 121.1(3) . . ?
C4 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C5 119.4(3) . . ?
C6 C7 C8 120.7(2) . . ?
C5 C7 C8 119.9(2) . . ?
N2 C8 C7 110.5(2) . . ?
N2 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N2 C9 C10 120.6(2) . . ?
N2 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C13 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C13 C10 H10 119.6 . . ?
N2 C11 C12 121.0(2) . . ?
N2 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C10 C13 C12 117.0(2) . . ?
C10 C13 C14 120.8(2) . . ?
C12 C13 C14 122.2(2) . . ?
C15 C14 C17 116.9(2) . . ?
C15 C14 C13 120.8(2) . . ?
C17 C14 C13 122.3(2) . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N3 C16 C15 120.5(2) . . ?
N3 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C14 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C14 C17 H17 119.7 . . ?
N3 C18 C17 120.8(2) . . ?
N3 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C23 C19 N3 110.6(2) . . ?
C23 C19 H19A 109.5 . . ?
N3 C19 H19A 109.5 . . ?
C23 C19 H19B 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C82 C21 C22 121.0(3) . . ?
C82 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C25 118.5(3) . . ?
C21 C22 H22 120.8 . . ?
C25 C22 H22 120.8 . . ?
C24 C23 C82 119.0(3) . . ?
C24 C23 C19 120.5(2) . . ?
C82 C23 C19 120.5(3) . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C22 120.6(3) . . ?
C24 C25 C26 119.2(2) . . ?
C22 C25 C26 120.2(3) . . ?
N4 C26 C25 179.3(3) . . ?
C21 C82 C23 120.9(3) . . ?
C21 C82 H82 119.6 . . ?
C23 C82 H82 119.6 . . ?
C37 N6 C35 120.09(18) . . ?
C37 N6 C34 117.96(17) . . ?
C35 N6 C34 121.94(17) . . ?
C42 N7 C44 119.7(2) . . ?
C42 N7 C45 120.8(2) . . ?
C44 N7 C45 119.5(2) . . ?
N5 C27 C28 175.4(3) . . ?
C32 C28 C29 120.5(2) . . ?
C32 C28 C27 117.5(2) . . ?
C29 C28 C27 121.9(2) . . ?
C30 C29 C28 118.8(2) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 121.0(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C33 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C33 C31 H31 119.9 . . ?
C33 C32 C28 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C28 C32 H32 119.9 . . ?
C32 C33 C31 119.3(2) . . ?
C32 C33 C34 119.1(2) . . ?
C31 C33 C34 121.4(2) . . ?
C33 C34 N6 111.26(17) . . ?
C33 C34 H34A 109.4 . . ?
N6 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
N6 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
N6 C35 C36 121.00(19) . . ?
N6 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C39 120.56(19) . . ?
C35 C36 H36 119.7 . . ?
C39 C36 H36 119.7 . . ?
N6 C37 C38 120.57(19) . . ?
N6 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 120.97(19) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C36 116.75(19) . . ?
C38 C39 C40 121.60(18) . . ?
C36 C39 C40 121.64(18) . . ?
C41 C40 C43 117.3(2) . . ?
C41 C40 C39 121.19(19) . . ?
C43 C40 C39 121.55(19) . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
N7 C42 C41 121.4(2) . . ?
N7 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C40 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C40 C43 H43 119.9 . . ?
N7 C44 C43 121.2(2) . . ?
N7 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 N7 113.1(2) . . ?
C46 C45 H45A 109.0 . . ?
N7 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
N7 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C50 118.7(2) . . ?
C47 C46 C45 121.2(2) . . ?
C50 C46 C45 120.0(2) . . ?
C48 C47 C46 121.0(2) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C51 119.1(3) . . ?
C48 C49 H49 120.5 . . ?
C51 C49 H49 120.5 . . ?
C51 C50 C46 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C46 C50 H50 119.9 . . ?
C50 C51 C49 120.7(2) . . ?
C50 C51 C52 119.2(3) . . ?
C49 C51 C52 120.2(3) . . ?
N8 C52 C51 178.8(3) . . ?
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 1.9434(13) . ?
Zn1 O3 1.9682(13) . ?
Zn1 O10 1.9727(14) 2_676 ?
Zn1 O21 2.0629(15) 2_665 ?
Zn1 O22 2.3526(17) 2_665 ?
Zn1 C71 2.5330(18) 2_665 ?
Zn2 O17 1.9191(13) . ?
Zn2 O19 1.9385(12) . ?
Zn2 O24 1.9662(13) 2_565 ?
Zn2 O16 1.9702(13) . ?
Zn3 O6 1.9345(13) . ?
Zn3 O7 1.9415(12) . ?
Zn3 O9 1.9669(14) 2_676 ?
Zn3 O4 1.9681(13) . ?
Zn4 O12 1.9620(13) 2_576 ?
Zn4 O13 1.9632(13) . ?
Zn4 O15 1.9633(14) . ?
Zn4 O23 1.9731(13) 2_565 ?
O1 C66 1.234(2) . ?
O2 C66 1.277(2) . ?
O3 C67 1.246(2) . ?
O4 C67 1.250(2) . ?
O5 C62 1.220(3) . ?
O6 C62 1.279(2) . ?
O7 C61 1.278(2) . ?
O8 C61 1.217(2) . ?
O9 C53 1.249(2) . ?
O10 C53 1.246(2) . ?
O11 C54 1.222(2) . ?
O12 C54 1.268(2) . ?
O13 C80 1.264(3) . ?
O14 C80 1.218(3) . ?
O15 C81 1.245(2) . ?
O16 C81 1.255(2) . ?
O17 C76 1.269(3) . ?
O18 C76 1.226(3) . ?
O19 C75 1.273(2) . ?
O20 C75 1.226(2) . ?
O21 C71 1.250(3) . ?
O22 C71 1.230(3) . ?
O23 C013 1.242(2) . ?
O24 C013 1.247(2) . ?
C013 C72 1.506(2) . ?
C53 C55 1.511(2) . ?
C54 C56 1.514(2) . ?
C55 C59 1.393(2) . ?
C55 C56 1.404(2) . ?
C56 C57 1.391(3) . ?
C57 C58 1.394(2) . ?
C57 H57 0.9300 . ?
C58 C60 1.401(2) . ?
C58 C81 1.502(2) . ?
C59 C60 1.390(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.518(2) . ?
C62 C63 1.504(3) . ?
C63 C65 1.388(3) 2_666 ?
C63 C64 1.395(3) . ?
C64 C65 1.388(3) . ?
C64 C66 1.509(2) . ?
C65 H65 0.9300 . ?
C67 C68 1.503(2) . ?
C68 C69 1.386(2) . ?
C68 C74 1.402(2) . ?
C69 C70 1.392(2) . ?
C69 H69 0.9300 . ?
C70 C72 1.398(2) . ?
C70 C71 1.503(2) . ?
C72 C73 1.394(2) . ?
C73 C74 1.389(2) . ?
C73 H73 0.9300 . ?
C74 C75 1.509(2) . ?
C76 C78 1.514(3) . ?
C77 C78 1.388(3) . ?
C77 C79 1.395(3) 2_566 ?
C77 H77 0.9300 . ?
C78 C79 1.397(3) . ?
C79 C80 1.506(3) . ?
O25 H25A 0.8499 . ?
O25 H25B 0.8523 . ?
O26 H26A 0.8501 . ?
O26 H26B 0.8707 . ?
O27 H27A 0.8498 . ?
O27 H27B 0.8500 . ?
O28 H28A 0.8745 . ?
O28 H28B 0.8497 . ?
O29 H29A 0.8500 . ?
O29 H29B 0.8351 . ?
N1 C1 1.139(4) . ?
N2 C11 1.346(3) . ?
N2 C9 1.350(3) . ?
N2 C8 1.493(3) . ?
N3 C18 1.337(3) . ?
N3 C16 1.352(3) . ?
N3 C19 1.502(3) . ?
N4 C26 1.137(4) . ?
C1 C2 1.445(4) . ?
C2 C5 1.384(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.371(4) . ?
C4 H4 0.9300 . ?
C5 C7 1.388(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.499(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.359(3) . ?
C9 H9 0.9300 . ?
C10 C13 1.393(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.472(3) . ?
C14 C15 1.389(3) . ?
C14 C17 1.402(3) . ?
C15 C16 1.366(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.361(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C23 1.498(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C82 1.363(4) . ?
C21 C22 1.384(4) . ?
C21 H21 0.9300 . ?
C22 C25 1.389(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(3) . ?
C23 C82 1.384(4) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.443(4) . ?
C82 H82 0.9300 . ?
N5 C27 1.140(3) . ?
N6 C37 1.344(3) . ?
N6 C35 1.351(3) . ?
N6 C34 1.510(3) . ?
N7 C42 1.334(3) . ?
N7 C44 1.342(3) . ?
N7 C45 1.504(3) . ?
N8 C52 1.133(4) . ?
C27 C28 1.435(3) . ?
C28 C32 1.387(3) . ?
C28 C29 1.394(3) . ?
C29 C30 1.377(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9300 . ?
C31 C33 1.389(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.504(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.364(3) . ?
C35 H35 0.9300 . ?
C36 C39 1.395(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.368(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.485(3) . ?
C40 C41 1.387(3) . ?
C40 C43 1.387(3) . ?
C41 C42 1.368(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.366(3) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.498(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.388(3) . ?
C46 C50 1.388(3) . ?
C47 C48 1.377(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.384(4) . ?
C48 H48 0.9300 . ?
C49 C51 1.385(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.384(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.446(4) . ?
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
Zn4 O23 C013 O24 9.8(3) 2_565 . . . ?
Zn4 O23 C013 C72 -172.45(13) 2_565 . . . ?
Zn2 O24 C013 O23 -10.9(4) 2_565 . . . ?
Zn2 O24 C013 C72 171.37(16) 2_565 . . . ?
Zn1 O10 C53 O9 20.1(3) 2_676 . . . ?
Zn1 O10 C53 C55 -160.29(14) 2_676 . . . ?
Zn3 O9 C53 O10 -3.3(4) 2_676 . . . ?
Zn3 O9 C53 C55 177.14(15) 2_676 . . . ?
Zn4 O12 C54 O11 -2.7(2) 2_576 . . . ?
Zn4 O12 C54 C56 170.03(13) 2_576 . . . ?
O10 C53 C55 C59 -170.90(17) . . . . ?
O9 C53 C55 C59 8.7(2) . . . . ?
O10 C53 C55 C56 10.6(3) . . . . ?
O9 C53 C55 C56 -169.74(17) . . . . ?
C59 C55 C56 C57 1.1(3) . . . . ?
C53 C55 C56 C57 179.57(16) . . . . ?
C59 C55 C56 C54 -176.34(17) . . . . ?
C53 C55 C56 C54 2.1(3) . . . . ?
O11 C54 C56 C57 66.8(2) . . . . ?
O12 C54 C56 C57 -106.3(2) . . . . ?
O11 C54 C56 C55 -115.7(2) . . . . ?
O12 C54 C56 C55 71.2(2) . . . . ?
C55 C56 C57 C58 -2.6(3) . . . . ?
C54 C56 C57 C58 175.17(17) . . . . ?
C56 C57 C58 C60 1.4(3) . . . . ?
C56 C57 C58 C81 -177.92(17) . . . . ?
C56 C55 C59 C60 1.4(3) . . . . ?
C53 C55 C59 C60 -177.12(16) . . . . ?
C55 C59 C60 C58 -2.5(3) . . . . ?
C55 C59 C60 C61 175.11(17) . . . . ?
C57 C58 C60 C59 1.1(3) . . . . ?
C81 C58 C60 C59 -179.56(16) . . . . ?
C57 C58 C60 C61 -176.30(17) . . . . ?
C81 C58 C60 C61 3.0(3) . . . . ?
Zn3 O7 C61 O8 8.1(3) . . . . ?
Zn3 O7 C61 C60 -164.71(12) . . . . ?
C59 C60 C61 O8 -82.0(2) . . . . ?
C58 C60 C61 O8 95.5(2) . . . . ?
C59 C60 C61 O7 91.4(2) . . . . ?
C58 C60 C61 O7 -91.1(2) . . . . ?
Zn3 O6 C62 O5 16.1(3) . . . . ?
Zn3 O6 C62 C63 -167.30(12) . . . . ?
O5 C62 C63 C65 43.5(3) . . . 2_666 ?
O6 C62 C63 C65 -133.33(19) . . . 2_666 ?
O5 C62 C63 C64 -140.5(2) . . . . ?
O6 C62 C63 C64 42.7(3) . . . . ?
C65 C63 C64 C65 2.0(3) 2_666 . . . ?
C62 C63 C64 C65 -174.03(18) . . . . ?
C65 C63 C64 C66 -173.36(18) 2_666 . . . ?
C62 C63 C64 C66 10.6(3) . . . . ?
C63 C64 C65 C63 -2.1(3) . . . 2_666 ?
C66 C64 C65 C63 173.42(18) . . . 2_666 ?
Zn1 O2 C66 O1 23.5(3) . . . . ?
Zn1 O2 C66 C64 -158.83(12) . . . . ?
C65 C64 C66 O1 46.6(3) . . . . ?
C63 C64 C66 O1 -138.0(2) . . . . ?
C65 C64 C66 O2 -131.20(19) . . . . ?
C63 C64 C66 O2 44.2(3) . . . . ?
Zn1 O3 C67 O4 -10.7(3) . . . . ?
Zn1 O3 C67 C68 165.09(14) . . . . ?
Zn3 O4 C67 O3 -31.5(3) . . . . ?
Zn3 O4 C67 C68 152.74(13) . . . . ?
O3 C67 C68 C69 -34.7(2) . . . . ?
O4 C67 C68 C69 141.58(18) . . . . ?
O3 C67 C68 C74 149.60(17) . . . . ?
O4 C67 C68 C74 -34.1(2) . . . . ?
C74 C68 C69 C70 1.3(3) . . . . ?
C67 C68 C69 C70 -174.57(16) . . . . ?
C68 C69 C70 C72 1.7(3) . . . . ?
C68 C69 C70 C71 -176.68(17) . . . . ?
Zn1 O22 C71 O21 1.4(2) 2_665 . . . ?
Zn1 O22 C71 C70 -171.99(16) 2_665 . . . ?
Zn1 O21 C71 O22 -1.6(2) 2_665 . . . ?
Zn1 O21 C71 C70 171.58(15) 2_665 . . . ?
C69 C70 C71 O22 65.6(2) . . . . ?
C72 C70 C71 O22 -112.7(2) . . . . ?
C69 C70 C71 O21 -107.9(2) . . . . ?
C72 C70 C71 O21 73.9(3) . . . . ?
C69 C70 C72 C73 -2.1(3) . . . . ?
C71 C70 C72 C73 176.03(17) . . . . ?
C69 C70 C72 C013 -179.84(16) . . . . ?
C71 C70 C72 C013 -1.7(3) . . . . ?
O23 C013 C72 C73 -160.62(17) . . . . ?
O24 C013 C72 C73 17.4(2) . . . . ?
O23 C013 C72 C70 17.1(3) . . . . ?
O24 C013 C72 C70 -164.94(17) . . . . ?
C70 C72 C73 C74 -0.3(3) . . . . ?
C013 C72 C73 C74 177.44(16) . . . . ?
C72 C73 C74 C68 3.3(3) . . . . ?
C72 C73 C74 C75 -171.13(16) . . . . ?
C69 C68 C74 C73 -3.7(3) . . . . ?
C67 C68 C74 C73 171.97(16) . . . . ?
C69 C68 C74 C75 170.49(16) . . . . ?
C67 C68 C74 C75 -13.8(3) . . . . ?
Zn2 O19 C75 O20 0.7(3) . . . . ?
Zn2 O19 C75 C74 177.46(12) . . . . ?
C73 C74 C75 O20 129.1(2) . . . . ?
C68 C74 C75 O20 -45.1(3) . . . . ?
C73 C74 C75 O19 -47.8(2) . . . . ?
C68 C74 C75 O19 137.99(18) . . . . ?
Zn2 O17 C76 O18 18.7(3) . . . . ?
Zn2 O17 C76 C78 -163.35(12) . . . . ?
C79 C77 C78 C79 -1.0(3) 2_566 . . . ?
C79 C77 C78 C76 175.47(19) 2_566 . . . ?
O18 C76 C78 C77 58.2(3) . . . . ?
O17 C76 C78 C77 -119.8(2) . . . . ?
O18 C76 C78 C79 -125.4(2) . . . . ?
O17 C76 C78 C79 56.6(3) . . . . ?
C77 C78 C79 C77 1.0(3) . . . 2_566 ?
C76 C78 C79 C77 -175.42(18) . . . 2_566 ?
C77 C78 C79 C80 -177.67(19) . . . . ?
C76 C78 C79 C80 5.9(3) . . . . ?
Zn4 O13 C80 O14 17.7(3) . . . . ?
Zn4 O13 C80 C79 -163.58(13) . . . . ?
C77 C79 C80 O14 36.0(3) 2_566 . . . ?
C78 C79 C80 O14 -145.3(3) . . . . ?
C77 C79 C80 O13 -142.8(2) 2_566 . . . ?
C78 C79 C80 O13 35.9(3) . . . . ?
Zn4 O15 C81 O16 4.7(4) . . . . ?
Zn4 O15 C81 C58 -177.28(19) . . . . ?
Zn2 O16 C81 O15 -14.8(3) . . . . ?
Zn2 O16 C81 C58 167.22(13) . . . . ?
C57 C58 C81 O15 -7.8(3) . . . . ?
C60 C58 C81 O15 172.82(18) . . . . ?
C57 C58 C81 O16 170.36(17) . . . . ?
C60 C58 C81 O16 -9.0(3) . . . . ?
C5 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C6 -1.0(5) . . . . ?
C3 C2 C5 C7 0.5(4) . . . . ?
C1 C2 C5 C7 -177.9(3) . . . . ?
C3 C4 C6 C7 0.4(5) . . . . ?
C4 C6 C7 C5 0.6(4) . . . . ?
C4 C6 C7 C8 -176.9(3) . . . . ?
C2 C5 C7 C6 -1.0(4) . . . . ?
C2 C5 C7 C8 176.4(2) . . . . ?
C11 N2 C8 C7 126.4(2) . . . . ?
C9 N2 C8 C7 -54.1(3) . . . . ?
C6 C7 C8 N2 112.1(3) . . . . ?
C5 C7 C8 N2 -65.3(3) . . . . ?
C11 N2 C9 C10 -1.5(3) . . . . ?
C8 N2 C9 C10 179.0(2) . . . . ?
N2 C9 C10 C13 0.3(3) . . . . ?
C9 N2 C11 C12 1.4(4) . . . . ?
C8 N2 C11 C12 -179.1(2) . . . . ?
N2 C11 C12 C13 -0.1(4) . . . . ?
C9 C10 C13 C12 0.9(3) . . . . ?
C9 C10 C13 C14 -179.9(2) . . . . ?
C11 C12 C13 C10 -1.0(4) . . . . ?
C11 C12 C13 C14 179.8(2) . . . . ?
C10 C13 C14 C15 1.5(3) . . . . ?
C12 C13 C14 C15 -179.4(2) . . . . ?
C10 C13 C14 C17 -178.9(2) . . . . ?
C12 C13 C14 C17 0.3(3) . . . . ?
C17 C14 C15 C16 -2.3(3) . . . . ?
C13 C14 C15 C16 177.3(2) . . . . ?
C18 N3 C16 C15 2.8(3) . . . . ?
C19 N3 C16 C15 -177.2(2) . . . . ?
C14 C15 C16 N3 0.1(3) . . . . ?
C15 C14 C17 C18 1.8(3) . . . . ?
C13 C14 C17 C18 -177.8(2) . . . . ?
C16 N3 C18 C17 -3.3(4) . . . . ?
C19 N3 C18 C17 176.7(2) . . . . ?
C14 C17 C18 N3 1.0(4) . . . . ?
C18 N3 C19 C23 -124.4(2) . . . . ?
C16 N3 C19 C23 55.6(3) . . . . ?
C82 C21 C22 C25 -1.1(5) . . . . ?
N3 C19 C23 C24 82.6(3) . . . . ?
N3 C19 C23 C82 -94.7(3) . . . . ?
C82 C23 C24 C25 0.1(4) . . . . ?
C19 C23 C24 C25 -177.2(2) . . . . ?
C23 C24 C25 C22 0.5(4) . . . . ?
C23 C24 C25 C26 179.3(2) . . . . ?
C21 C22 C25 C24 0.0(4) . . . . ?
C21 C22 C25 C26 -178.8(3) . . . . ?
C22 C21 C82 C23 1.7(5) . . . . ?
C24 C23 C82 C21 -1.2(4) . . . . ?
C19 C23 C82 C21 176.1(3) . . . . ?
C32 C28 C29 C30 -0.4(4) . . . . ?
C27 C28 C29 C30 176.4(2) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C29 C30 C31 C33 0.8(4) . . . . ?
C29 C28 C32 C33 2.3(3) . . . . ?
C27 C28 C32 C33 -174.6(2) . . . . ?
C28 C32 C33 C31 -2.6(3) . . . . ?
C28 C32 C33 C34 172.7(2) . . . . ?
C30 C31 C33 C32 1.0(4) . . . . ?
C30 C31 C33 C34 -174.2(2) . . . . ?
C32 C33 C34 N6 -71.7(3) . . . . ?
C31 C33 C34 N6 103.5(2) . . . . ?
C37 N6 C34 C33 160.79(19) . . . . ?
C35 N6 C34 C33 -20.0(3) . . . . ?
C37 N6 C35 C36 -2.3(3) . . . . ?
C34 N6 C35 C36 178.5(2) . . . . ?
N6 C35 C36 C39 0.6(3) . . . . ?
C35 N6 C37 C38 1.6(3) . . . . ?
C34 N6 C37 C38 -179.2(2) . . . . ?
N6 C37 C38 C39 0.7(3) . . . . ?
C37 C38 C39 C36 -2.2(3) . . . . ?
C37 C38 C39 C40 176.4(2) . . . . ?
C35 C36 C39 C38 1.6(3) . . . . ?
C35 C36 C39 C40 -177.1(2) . . . . ?
C38 C39 C40 C41 159.4(2) . . . . ?
C36 C39 C40 C41 -22.0(3) . . . . ?
C38 C39 C40 C43 -21.1(3) . . . . ?
C36 C39 C40 C43 157.5(2) . . . . ?
C43 C40 C41 C42 0.0(4) . . . . ?
C39 C40 C41 C42 179.5(2) . . . . ?
C44 N7 C42 C41 0.4(4) . . . . ?
C45 N7 C42 C41 178.7(2) . . . . ?
C40 C41 C42 N7 -0.3(4) . . . . ?
C41 C40 C43 C44 0.2(4) . . . . ?
C39 C40 C43 C44 -179.3(2) . . . . ?
C42 N7 C44 C43 -0.2(4) . . . . ?
C45 N7 C44 C43 -178.5(2) . . . . ?
C40 C43 C44 N7 -0.1(4) . . . . ?
C42 N7 C45 C46 128.3(2) . . . . ?
C44 N7 C45 C46 -53.4(3) . . . . ?
N7 C45 C46 C47 -70.0(3) . . . . ?
N7 C45 C46 C50 111.4(2) . . . . ?
C50 C46 C47 C48 0.1(3) . . . . ?
C45 C46 C47 C48 -178.4(2) . . . . ?
C46 C47 C48 C49 0.3(4) . . . . ?
C47 C48 C49 C51 -0.7(4) . . . . ?
C47 C46 C50 C51 -0.2(3) . . . . ?
C45 C46 C50 C51 178.4(2) . . . . ?
C46 C50 C51 C49 -0.2(4) . . . . ?
C46 C50 C51 C52 179.3(2) . . . . ?
C48 C49 C51 C50 0.7(4) . . . . ?
C48 C49 C51 C52 -178.9(2) . . . . ?
