#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:00:21 +0200 (Fri 05 de May de 2023) $
#$Revision: 283401 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/23/7062306.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_7062306
loop_
_publ_author_name
'Chand, Prem'
'Kumar, Ashish'
_publ_section_title
;
 Acquiring preferred mode of aggregation through positional antagonism for
 saponification triggered gelation
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6135
_journal_page_last               6143
_journal_paper_doi               10.1039/D2NJ04858B
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_compound_source
'5 aminoisophthalic acid, o-vanillin and Zinc nitrate hexahydrate'
_chemical_formula_moiety         'C52 H48 N6 O12 Zn'
_chemical_formula_sum            'C52 H48 N6 O12 Zn'
_chemical_formula_weight         1014.33
_chemical_melting_point          390
_chemical_name_common            'Complex B'
_chemical_name_systematic        '[Zn(LB)2]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-05 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.281(2)
_cell_angle_beta                 90.399(2)
_cell_angle_gamma                102.671(2)
_cell_formula_units_Z            4
_cell_length_a                   15.0993(2)
_cell_length_b                   17.6129(4)
_cell_length_c                   20.3424(5)
_cell_measurement_reflns_used    31096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0240
_cell_measurement_theta_min      2.4680
_cell_volume                     5187.41(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            99110
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.000
_diffrn_reflns_theta_max         23.000
_diffrn_reflns_theta_min         2.397
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)'
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2112
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol, Dichloromethane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1444
_refine_ls_number_reflns         14424
_refine_ls_number_restraints     455
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0607
_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)+(0.1061P)²+3.8842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9446
_reflns_number_total             14424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04858b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7062305--7062306.cif.'
_cod_database_code               7062306
_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 0.32347(3) 0.99843(3) 1.03867(3) 0.05739(19) Uani 1 1 d . . . . .
O11 O 0.35442(19) 1.10636(18) 1.08466(15) 0.0613(8) Uani 1 1 d . . . . .
N1 N 0.1908(2) 0.9462(2) 1.02363(18) 0.0545(9) Uani 1 1 d . . . . .
O5 O 0.35156(19) 0.92308(18) 1.08778(16) 0.0635(8) Uani 1 1 d . . . . .
O6 O 0.4208(2) 0.8470(2) 1.16276(17) 0.0744(10) Uani 1 1 d . . . . .
O2 O -0.0993(2) 0.8411(2) 0.87993(18) 0.0794(10) Uani 1 1 d . . . . .
C15 C 0.2945(3) 0.8663(3) 1.1075(2) 0.0555(11) Uani 1 1 d . . . . .
O12 O 0.4007(2) 1.2357(2) 1.17266(18) 0.0829(11) Uani 1 1 d . . . . .
C13 C 0.1550(3) 0.8857(3) 1.0510(2) 0.0556(11) Uani 1 1 d . . . . .
H13 H 0.092765 0.866108 1.043137 0.067 Uiso 1 1 calc R U . . .
N2 N 0.1195(3) 0.6745(3) 1.1731(2) 0.0813(13) Uani 1 1 d . . . . .
C6 C 0.1640(3) 1.0535(3) 0.9754(2) 0.0587(12) Uani 1 1 d . . . . .
H6 H 0.217412 1.084136 0.997756 0.070 Uiso 1 1 calc R U . . .
C27 C 0.3935(3) 0.9516(3) 0.9009(2) 0.0526(11) Uani 1 1 d . . . . .
C45 C 0.5428(3) 1.2127(3) 1.0015(3) 0.0653(13) Uani 1 1 d . . . . .
H45 H 0.573311 1.207284 0.961993 0.078 Uiso 1 1 calc R U . . .
O1 O -0.1214(3) 0.9411(2) 0.8329(2) 0.0979(12) Uani 1 1 d . . . . .
C40 C 0.4699(3) 1.1502(3) 1.0114(2) 0.0552(12) Uani 1 1 d . . . . .
O4 O 0.2285(3) 1.2001(2) 0.9453(2) 0.0978(13) Uani 1 1 d . . . . .
N5 N 0.6460(3) 1.3342(3) 1.0297(2) 0.0788(12) Uani 1 1 d . . . . .
C5 C 0.1133(3) 1.0867(3) 0.9363(2) 0.0622(12) Uani 1 1 d . . . . .
C31 C 0.4521(4) 0.8882(3) 0.8017(2) 0.0688(14) Uani 1 1 d . . . . .
C4 C 0.0357(3) 1.0401(3) 0.9005(2) 0.0646(13) Uani 1 1 d . . . . .
H4 H 0.002140 1.061994 0.873471 0.078 Uiso 1 1 calc R U . . .
C32 C 0.4600(3) 0.9510(3) 0.8541(2) 0.0611(12) Uani 1 1 d . . . . .
H32 H 0.510199 0.993272 0.858279 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1997(3) 0.8463(3) 1.0914(2) 0.0570(12) Uani 1 1 d . . . . .
O10 O 0.5958(3) 0.9425(3) 0.76611(19) 0.0923(12) Uani 1 1 d . . . . .
C39 C 0.4516(3) 1.0824(3) 0.9590(2) 0.0570(12) Uani 1 1 d . . . . .
H39 H 0.482848 1.088042 0.920307 0.068 Uiso 1 1 calc R U . . .
C7 C -0.0773(3) 0.9137(4) 0.8683(3) 0.0703(14) Uani 1 1 d . . . . .
C28 C 0.3194(3) 0.8882(3) 0.8942(3) 0.0664(13) Uani 1 1 d . . . . .
H28 H 0.275062 0.887665 0.925670 0.080 Uiso 1 1 calc R U . . .
C16 C 0.3300(3) 0.8207(3) 1.1486(2) 0.0604(12) Uani 1 1 d . . . . .
C2 C 0.0578(3) 0.9284(3) 0.9450(2) 0.0605(12) Uani 1 1 d . . . . .
H2 H 0.039303 0.875092 0.947425 0.073 Uiso 1 1 calc R U . . .
N6 N 0.6720(3) 1.3939(3) 1.0728(3) 0.0854(13) Uani 1 1 d . . . . .
C18 C 0.1815(3) 0.7382(3) 1.1527(3) 0.0690(14) Uani 1 1 d . . . . .
C19 C 0.1449(3) 0.7810(3) 1.1153(2) 0.0635(13) Uani 1 1 d . . . . .
H19 H 0.082655 0.767453 1.105065 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2750(4) 0.7575(3) 1.1695(2) 0.0709(14) Uani 1 1 d . . . . .
H17 H 0.299694 0.727546 1.194926 0.085 Uiso 1 1 calc R U . . .
C43 C 0.5231(3) 1.2902(3) 1.1061(3) 0.0671(13) Uani 1 1 d . . . . .
H43 H 0.541230 1.336419 1.137817 0.081 Uiso 1 1 calc R U . . .
O9 O 0.5174(3) 0.8290(3) 0.7054(2) 0.1117(15) Uani 1 1 d . . . . .
O3 O 0.0904(3) 1.2106(2) 0.9170(2) 0.1116(15) Uani 1 1 d . . . . .
O8 O 0.1771(4) 0.7606(3) 0.8816(3) 0.147(2) Uani 1 1 d . . . . .
C21 C 0.0913(5) 0.5700(4) 1.2246(3) 0.102(2) Uani 1 1 d . . . . .
O7 O 0.2178(4) 0.7048(3) 0.7838(3) 0.149(2) Uani 1 1 d . . . . .
C52 C 0.7906(4) 1.4368(4) 0.9934(4) 0.101(2) Uani 1 1 d . . . . .
H52 H 0.768079 1.391753 0.961381 0.122 Uiso 1 1 calc R U . . .
C33 C 0.2320(5) 0.7568(4) 0.8311(4) 0.106(2) Uani 1 1 d . . . . .
C34 C 0.0947(9) 0.6965(7) 0.8737(7) 0.248(8) Uani 1 1 d . . . . .
H34A H 0.051557 0.707751 0.843320 0.298 Uiso 1 1 calc R U . . .
H34B H 0.110659 0.647570 0.853138 0.298 Uiso 1 1 calc R U . . .
C22 C 0.0025(6) 0.5652(5) 1.2244(5) 0.166(4) Uani 1 1 d . . . . .
H22 H -0.021948 0.602332 1.207579 0.199 Uiso 1 1 calc R U . . .
C41 C 0.4225(3) 1.1592(3) 1.0701(2) 0.0553(12) Uani 1 1 d . . . . .
Zn2 Zn 0.82654(4) 0.99252(3) 0.46536(3) 0.0647(2) Uani 1 1 d . . . . .
O23 O 0.8578(2) 1.0960(2) 0.44392(16) 0.0696(9) Uani 1 1 d . . . . .
N10 N 0.9034(3) 1.0155(2) 0.54987(19) 0.0618(10) Uani 1 1 d . . . . .
O17 O 0.8444(2) 0.9111(2) 0.39479(17) 0.0747(9) Uani 1 1 d . . . . .
N7 N 0.6928(3) 0.9495(3) 0.4701(2) 0.0710(11) Uani 1 1 d . . . . .
O24 O 0.9011(3) 1.2183(2) 0.3877(2) 0.0940(12) Uani 1 1 d . . . . .
C84 C 0.9725(4) 0.9623(3) 0.6390(2) 0.0704(14) Uani 1 1 d . . . . .
H84 H 1.022243 1.005067 0.645309 0.084 Uiso 1 1 calc R U . . .
C79 C 0.9019(3) 0.9570(3) 0.5911(2) 0.0653(13) Uani 1 1 d . . . . .
C93 C 1.0405(4) 1.2151(4) 0.5608(3) 0.0861(17) Uani 1 1 d . . . . .
H93 H 1.070555 1.214102 0.600536 0.103 Uiso 1 1 calc R U . . .
O20 O 1.1104(3) 0.9658(3) 0.7292(2) 0.1044(13) Uani 1 1 d . . . . .
C92 C 0.9710(3) 1.1502(3) 0.5334(2) 0.0620(12) Uani 1 1 d . . . . .
C54 C 0.6752(4) 1.0663(4) 0.5441(3) 0.0823(16) Uani 1 1 d . . . . .
H54 H 0.727583 1.093597 0.527457 0.099 Uiso 1 1 calc R U . . .
O18 O 0.8902(8) 0.8160(11) 0.2917(9) 0.087(3) Uani 0.629(13) 1 d D . P A 1
O19 O 1.0379(3) 0.8516(3) 0.7582(2) 0.1193(16) Uani 1 1 d . . . . .
O16 O 0.4046(3) 0.8712(4) 0.5883(3) 0.1271(19) Uani 1 1 d . . . . .
C95 C 1.0202(4) 1.2831(3) 0.4733(3) 0.0899(17) Uani 1 1 d . . . . .
H95 H 1.037285 1.327385 0.453423 0.108 Uiso 1 1 calc R U . . .
C66 C 0.6881(4) 0.8417(3) 0.3746(3) 0.0765(13) Uani 1 1 d D . . . .
O15 O 0.3967(4) 0.9757(4) 0.6659(3) 0.162(2) Uani 1 1 d . . . . .
C58 C 0.5656(4) 0.9463(4) 0.5466(3) 0.0883(17) Uani 1 1 d . . . . .
H58 H 0.545206 0.892095 0.531821 0.106 Uiso 1 1 calc R U . . .
C68 C 0.8010(12) 0.7998(15) 0.3041(13) 0.075(4) Uani 0.629(13) 1 d D . P A 1
C73 C 0.5126(6) 0.5735(7) 0.1715(6) 0.092(4) Uani 0.629(13) 1 d DG . P A 1
C78 C 0.5290(6) 0.5180(8) 0.1180(7) 0.102(4) Uani 0.629(13) 1 d DG . P A 1
H78 H 0.588411 0.514871 0.108416 0.122 Uiso 0.629(13) 1 calc R U P A 1
C77 C 0.4567(8) 0.4671(8) 0.0789(7) 0.113(5) Uani 0.629(13) 1 d DG . P A 1
H77 H 0.467724 0.429951 0.043148 0.136 Uiso 0.629(13) 1 calc R U P A 1
C76 C 0.3680(7) 0.4717(8) 0.0933(7) 0.117(8) Uani 0.629(13) 1 d DG . P A 1
H76 H 0.319636 0.437688 0.067169 0.141 Uiso 0.629(13) 1 calc R U P A 1
C75 C 0.3516(6) 0.5272(8) 0.1468(8) 0.168(10) Uani 0.629(13) 1 d DG . P A 1
H75 H 0.292232 0.530346 0.156459 0.202 Uiso 0.629(13) 1 calc R U P A 1
C74 C 0.4239(7) 0.5781(7) 0.1859(6) 0.132(6) Uani 0.629(13) 1 d DG . P A 1
H74 H 0.412918 0.615267 0.221728 0.158 Uiso 0.629(13) 1 calc R U P A 1
C81 C 0.8252(4) 0.8339(4) 0.6193(3) 0.0882(17) Uani 1 1 d . . . . .
C94 C 1.0651(4) 1.2782(4) 0.5319(4) 0.0970(19) Uani 1 1 d . . . . .
O14 O 0.7414(4) 1.2203(4) 0.6002(3) 0.157(2) Uani 1 1 d . . . . .
C55 C 0.6288(4) 1.1058(5) 0.5934(3) 0.0919(18) Uani 1 1 d . . . . .
C82 C 0.8932(5) 0.8395(4) 0.6671(3) 0.0937(18) Uani 1 1 d . . . . .
H82 H 0.889379 0.800428 0.692966 0.112 Uiso 1 1 calc R U . . .
C56 C 0.5517(5) 1.0654(6) 0.6177(3) 0.104(2) Uani 1 1 d . . . . .
H56 H 0.521039 1.092176 0.650307 0.125 Uiso 1 1 calc R U . . .
N8 N 0.5672(7) 0.6753(6) 0.2518(5) 0.088(3) Uani 0.629(13) 1 d D . P A 1
O22 O 0.6881(4) 0.7652(3) 0.5656(3) 0.145(2) Uani 1 1 d . . . . .
O13 O 0.6173(5) 1.2319(4) 0.6522(4) 0.179(3) Uani 1 1 d . . . . .
C62 C 0.4336(5) 0.9437(7) 0.6207(5) 0.116(3) Uani 1 1 d . . . . .
N11 N 1.1431(16) 1.3369(11) 0.5581(9) 0.131(5) Uani 0.500(9) 1 d D . P B 1
N9 N 0.5902(6) 0.6280(5) 0.2054(5) 0.085(3) Uani 0.629(13) 1 d D . P A 1
O21 O 0.7414(5) 0.7115(4) 0.6427(3) 0.170(3) Uani 1 1 d . . . . .
C88 C 0.7488(6) 0.7641(5) 0.6120(5) 0.125(3) Uani 1 1 d . . . . .
C53 C 0.6424(3) 0.9863(4) 0.5202(3) 0.0761(15) Uani 1 1 d . . . . .
C59 C 0.6598(7) 1.1906(6) 0.6180(4) 0.126(3) Uani 1 1 d . . . . .
C38 C 0.7375(5) 1.0121(5) 0.7376(4) 0.132(3) Uani 1 1 d . . . . .
H38A H 0.786358 1.010734 0.707776 0.197 Uiso 1 1 calc R U . . .
H38B H 0.761456 1.024266 0.783011 0.197 Uiso 1 1 calc R U . . .
H38C H 0.706539 1.052053 0.729712 0.197 Uiso 1 1 calc R U . . .
C57 C 0.5188(4) 0.9854(5) 0.5942(4) 0.095(2) Uani 1 1 d . . . . .
C80 C 0.8311(4) 0.8926(3) 0.5817(3) 0.0752(14) Uani 1 1 d . . . . .
H80 H 0.785641 0.888002 0.549216 0.090 Uiso 1 1 calc R U . . .
N4 N 0.3971(2) 1.0137(2) 0.95807(18) 0.0543(9) Uani 1 1 d . . . . .
C97 C 0.9235(3) 1.1523(3) 0.4741(2) 0.0649(13) Uani 1 1 d . . . . .
C1 C 0.1358(3) 0.9750(3) 0.9816(2) 0.0551(11) Uani 1 1 d . . . . .
C42 C 0.4503(3) 1.2317(3) 1.1171(3) 0.0644(13) Uani 1 1 d . . . . .
C83 C 0.9664(4) 0.9031(4) 0.6761(3) 0.0838(16) Uani 1 1 d . . . . .
C44 C 0.5693(3) 1.2796(3) 1.0473(3) 0.0668(13) Uani 1 1 d . . . . .
N3 N 0.1565(3) 0.6315(3) 1.2016(2) 0.0898(14) Uani 1 1 d . . . . .
C30 C 0.3770(4) 0.8259(3) 0.7952(3) 0.0794(15) Uani 1 1 d . . . . .
H30 H 0.371148 0.783855 0.759407 0.095 Uiso 1 1 calc R U . . .
C67 C 0.7816(4) 0.8564(3) 0.3608(3) 0.0743(13) Uani 1 1 d D . . . .
C29 C 0.3107(4) 0.8256(3) 0.8412(3) 0.0740(14) Uani 1 1 d . . . . .
C96 C 0.9509(4) 1.2219(3) 0.4454(3) 0.0760(15) Uani 1 1 d . . . . .
C36 C 0.5248(4) 0.8832(4) 0.7528(3) 0.0836(17) Uani 1 1 d . . . . .
C65 C 0.6512(4) 0.8879(4) 0.4273(3) 0.0777(16) Uani 1 1 d . . . . .
H65 H 0.588948 0.871909 0.431650 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4255(5) 1.3061(4) 1.2228(3) 0.106(2) Uani 1 1 d . . . . .
H46A H 0.421752 1.351314 1.203544 0.158 Uiso 1 1 calc R U . . .
H46B H 0.486542 1.311747 1.239755 0.158 Uiso 1 1 calc R U . . .
H46C H 0.384759 1.302368 1.258715 0.158 Uiso 1 1 calc R U . . .
C8 C -0.1827(4) 0.7905(4) 0.8466(3) 0.106(2) Uani 1 1 d . . . . .
H8A H -0.234642 0.811528 0.862215 0.128 Uiso 1 1 calc R U . . .
H8B H -0.180710 0.788157 0.798649 0.128 Uiso 1 1 calc R U . . .
C47 C 0.7506(3) 1.4485(3) 1.0531(4) 0.0837(17) Uani 1 1 d . . . . .
C85 C 1.0411(5) 0.9026(5) 0.7254(3) 0.0926(18) Uani 1 1 d . . . . .
C20 C 0.4656(4) 0.7997(4) 1.1952(3) 0.100(2) Uani 1 1 d . . . . .
H20A H 0.454299 0.746966 1.169533 0.150 Uiso 1 1 calc R U . . .
H20B H 0.442955 0.798146 1.239046 0.150 Uiso 1 1 calc R U . . .
H20C H 0.529808 0.822160 1.198980 0.150 Uiso 1 1 calc R U . . .
C37 C 0.6740(4) 0.9354(5) 0.7258(3) 0.113(2) Uani 1 1 d . . . . .
H37A H 0.702755 0.895637 0.738475 0.136 Uiso 1 1 calc R U . . .
H37B H 0.654992 0.919678 0.678818 0.136 Uiso 1 1 calc R U . . .
C3 C 0.0086(3) 0.9617(3) 0.9053(2) 0.0584(12) Uani 1 1 d . . . . .
C91 C 0.9552(3) 1.0858(3) 0.5680(2) 0.0658(13) Uani 1 1 d . . . . .
H91 H 0.986163 1.095181 0.609421 0.079 Uiso 1 1 calc R U . . .
C26 C 0.1271(7) 0.5154(4) 1.2498(4) 0.146(3) Uani 1 1 d . . . . .
H26 H 0.189154 0.517650 1.248856 0.175 Uiso 1 1 calc R U . . .
C72 C 0.9251(13) 0.7606(14) 0.2471(13) 0.140(8) Uani 0.629(13) 1 d D . P A 1
H72A H 0.900661 0.756916 0.202708 0.210 Uiso 0.629(13) 1 calc R U P A 1
H72B H 0.908507 0.709773 0.260172 0.210 Uiso 0.629(13) 1 calc R U P A 1
H72C H 0.990166 0.777186 0.248036 0.210 Uiso 0.629(13) 1 calc R U P A 1
C63 C 0.3218(5) 0.8265(7) 0.6110(5) 0.152(4) Uani 1 1 d . . . . .
H63A H 0.324465 0.832238 0.659292 0.182 Uiso 1 1 calc R U . . .
H63B H 0.269427 0.844512 0.597309 0.182 Uiso 1 1 calc R U . . .
C49 C 0.8571(5) 1.5707(4) 1.0867(5) 0.129(3) Uani 1 1 d . . . . .
H49 H 0.879198 1.616220 1.118424 0.154 Uiso 1 1 calc R U . . .
C51 C 0.8647(5) 1.4927(5) 0.9814(4) 0.122(2) Uani 1 1 d . . . . .
H51 H 0.892724 1.485378 0.940902 0.146 Uiso 1 1 calc R U . . .
C50 C 0.8974(5) 1.5591(5) 1.0284(5) 0.124(3) Uani 1 1 d . . . . .
H50 H 0.947978 1.596321 1.019980 0.148 Uiso 1 1 calc R U . . .
C48 C 0.7829(4) 1.5151(4) 1.0994(4) 0.107(2) Uani 1 1 d . . . . .
H48 H 0.754757 1.523130 1.139750 0.128 Uiso 1 1 calc R U . . .
C10 C 0.1414(4) 1.1720(3) 0.9322(3) 0.0783(15) Uani 1 1 d . . . . .
C9 C -0.1909(7) 0.7128(6) 0.8618(7) 0.224(6) Uani 1 1 d . . . . .
H9A H -0.148910 0.686955 0.836489 0.336 Uiso 1 1 calc R U . . .
H9B H -0.251747 0.682326 0.850477 0.336 Uiso 1 1 calc R U . . .
H9C H -0.177482 0.717030 0.908732 0.336 Uiso 1 1 calc R U . . .
C11 C 0.2644(5) 1.2823(4) 0.9398(4) 0.124(3) Uani 1 1 d . . . . .
H11A H 0.245198 1.292040 0.897028 0.149 Uiso 1 1 calc R U . . .
H11B H 0.242730 1.317456 0.975138 0.149 Uiso 1 1 calc R U . . .
C12 C 0.3605(6) 1.2957(5) 0.9454(5) 0.159(4) Uani 1 1 d . . . . .
H12A H 0.380962 1.259448 0.911043 0.239 Uiso 1 1 calc R U . . .
H12B H 0.378784 1.287764 0.988461 0.239 Uiso 1 1 calc R U . . .
H12C H 0.386895 1.349080 0.940402 0.239 Uiso 1 1 calc R U . . .
C87 C 1.2529(5) 1.0431(6) 0.7780(4) 0.145(3) Uani 1 1 d . . . . .
H87A H 1.272575 1.052141 0.734689 0.217 Uiso 1 1 calc R U . . .
H87B H 1.304649 1.043857 0.806011 0.217 Uiso 1 1 calc R U . . .
H87C H 1.223263 1.083984 0.797819 0.217 Uiso 1 1 calc R U . . .
C86 C 1.1903(5) 0.9671(5) 0.7711(4) 0.122(3) Uani 1 1 d . . . . .
H86A H 1.171571 0.957151 0.814897 0.147 Uiso 1 1 calc R U . . .
H86B H 1.219997 0.925663 0.750931 0.147 Uiso 1 1 calc R U . . .
C70 C 0.6433(9) 0.7320(7) 0.2875(7) 0.077(3) Uani 0.629(13) 1 d D . P A 1
C69 C 0.7348(9) 0.7413(6) 0.2691(5) 0.072(3) Uani 0.629(13) 1 d D . P A 1
H69 H 0.749740 0.707042 0.232727 0.086 Uiso 0.629(13) 1 calc R U P A 1
C71 C 0.6150(9) 0.7835(9) 0.3393(8) 0.077(3) Uani 0.629(13) 1 d D . P A 1
H71 H 0.554506 0.779953 0.349685 0.093 Uiso 0.629(13) 1 calc R U P A 1
C98 C 0.9228(5) 1.2864(4) 0.3564(4) 0.120(2) Uani 1 1 d . . . . .
H98A H 0.884183 1.277941 0.316912 0.181 Uiso 1 1 calc R U . . .
H98B H 0.985170 1.295013 0.344522 0.181 Uiso 1 1 calc R U . . .
H98C H 0.913665 1.332041 0.386972 0.181 Uiso 1 1 calc R U . . .
C89 C 0.6065(9) 0.6983(8) 0.5581(7) 0.223(6) Uani 1 1 d . . . . .
H89A H 0.624461 0.648526 0.557169 0.267 Uiso 1 1 calc R U . . .
H89B H 0.567246 0.706082 0.595085 0.267 Uiso 1 1 calc R U . . .
C90 C 0.5626(13) 0.6978(10) 0.4993(11) 0.347(13) Uani 1 1 d . . . . .
H90A H 0.535294 0.742685 0.503811 0.521 Uiso 1 1 calc R U . . .
H90B H 0.516246 0.649978 0.487967 0.521 Uiso 1 1 calc R U . . .
H90C H 0.605306 0.700306 0.464553 0.521 Uiso 1 1 calc R U . . .
C35 C 0.0598(10) 0.6871(7) 0.9221(7) 0.238(7) Uani 1 1 d . . . . .
H35A H 0.104977 0.693429 0.957303 0.358 Uiso 1 1 calc R U . . .
H35B H 0.021988 0.634627 0.915868 0.358 Uiso 1 1 calc R U . . .
H35C H 0.023192 0.725199 0.933779 0.358 Uiso 1 1 calc R U . . .
C64 C 0.3169(10) 0.7493(9) 0.5812(10) 0.302(11) Uani 1 1 d . . . . .
H64A H 0.314556 0.744921 0.533458 0.452 Uiso 1 1 calc R U . . .
H64B H 0.263110 0.716179 0.594329 0.452 Uiso 1 1 calc R U . . .
H64C H 0.369480 0.732790 0.594964 0.452 Uiso 1 1 calc R U . . .
C23 C -0.0549(7) 0.5033(7) 1.2498(7) 0.222(6) Uani 1 1 d . . . . .
H23 H -0.117393 0.499039 1.248537 0.266 Uiso 1 1 calc R U . . .
C24 C -0.0216(10) 0.4529(6) 1.2745(6) 0.190(6) Uani 1 1 d . . . . .
H24 H -0.060889 0.412982 1.291157 0.228 Uiso 1 1 calc R U . . .
C25 C 0.0687(10) 0.4556(6) 1.2774(5) 0.174(4) Uani 1 1 d . . . . .
H25 H 0.091631 0.419425 1.296738 0.208 Uiso 1 1 calc R U . . .
N12 N 1.1671(14) 1.3874(12) 0.5344(9) 0.164(7) Uani 0.500(9) 1 d D . P B 1
C60 C 0.7780(10) 1.3068(7) 0.6220(7) 0.263(8) Uani 1 1 d . . . . .
H60A H 0.736352 1.335755 0.607022 0.315 Uiso 1 1 calc R U . . .
H60B H 0.784173 1.319833 0.670465 0.315 Uiso 1 1 calc R U . . .
C61 C 0.8575(14) 1.3273(9) 0.5967(12) 0.44(2) Uani 1 1 d . . . . .
H61A H 0.904203 1.341229 0.631774 0.661 Uiso 1 1 calc R U . . .
H61B H 0.858478 1.371984 0.575448 0.661 Uiso 1 1 calc R U . . .
H61C H 0.867977 1.283786 0.564306 0.661 Uiso 1 1 calc R U . . .
C100 C 1.2567(10) 1.4368(8) 0.5720(8) 0.187(8) Uani 0.500(9) 1 d DG . P B 1
C99 C 1.2949(12) 1.4322(8) 0.6331(8) 0.237(14) Uani 0.500(9) 1 d DG . P B 1
H99 H 1.270270 1.390698 0.654724 0.285 Uiso 0.500(9) 1 calc R U P B 1
C101 C 1.3701(11) 1.4898(10) 0.6619(7) 0.184(6) Uani 0.500(9) 1 d DG U P B 1
H101 H 1.395661 1.486755 0.702823 0.220 Uiso 0.500(9) 1 calc R U P B 1
C104 C 1.4069(9) 1.5519(8) 0.6296(8) 0.196(6) Uani 0.500(9) 1 d DG U P B 1
H104 H 1.457176 1.590385 0.648902 0.235 Uiso 0.500(9) 1 calc R U P B 1
C103 C 1.3686(11) 1.5564(8) 0.5685(8) 0.196(6) Uani 0.500(9) 1 d DG U P B 1
H103 H 1.393303 1.597956 0.546881 0.235 Uiso 0.500(9) 1 calc R U P B 1
C102 C 1.2935(11) 1.4989(10) 0.5397(7) 0.192(6) Uani 0.500(9) 1 d DG U P B 1
H102 H 1.267914 1.501900 0.498780 0.231 Uiso 0.500(9) 1 calc R U P B 1
N11A N 1.1464(16) 1.3411(12) 0.5873(11) 0.141(6) Uani 0.500(9) 1 d D U P B 2
N12A N 1.1484(16) 1.3889(12) 0.5631(11) 0.176(6) Uani 0.500(9) 1 d D U P B 2
C105 C 1.2227(11) 1.4549(8) 0.6061(8) 0.203(6) Uani 0.500(9) 1 d DG U P B 2
C99A C 1.2424(12) 1.5308(9) 0.5914(8) 0.230(7) Uani 0.500(9) 1 d DG U P B 2
H99A H 1.216944 1.540453 0.552831 0.276 Uiso 0.500(9) 1 calc R U P B 2
C1A C 1.3001(12) 1.5922(8) 0.6344(10) 0.238(7) Uani 0.500(9) 1 d DG U P B 2
H1A H 1.313283 1.642958 0.624556 0.285 Uiso 0.500(9) 1 calc R U P B 2
C1B C 1.3382(11) 1.5778(10) 0.6921(9) 0.218(7) Uani 0.500(9) 1 d DG U P B 2
H1B H 1.376788 1.618862 0.720808 0.262 Uiso 0.500(9) 1 calc R U P B 2
C1C C 1.3185(11) 1.5019(11) 0.7068(8) 0.215(7) Uani 0.500(9) 1 d DG U P B 2
H1C H 1.343957 1.492261 0.745336 0.258 Uiso 0.500(9) 1 calc R U P B 2
C1D C 1.2608(12) 1.4405(9) 0.6638(8) 0.211(6) Uani 0.500(9) 1 d DG U P B 2
H1D H 1.247617 1.389756 0.673611 0.253 Uiso 0.500(9) 1 calc R U P B 2
C73A C 0.4902(8) 0.5855(10) 0.1878(9) 0.078(5) Uani 0.371(13) 1 d DG . P A 2
C78A C 0.3966(9) 0.5775(10) 0.1867(9) 0.088(6) Uani 0.371(13) 1 d DG . P A 2
H78A H 0.370749 0.609734 0.218629 0.106 Uiso 0.371(13) 1 calc R U P A 2
C77A C 0.3415(9) 0.5213(12) 0.1380(11) 0.099(7) Uani 0.371(13) 1 d DG . P A 2
H77A H 0.278789 0.515878 0.137304 0.119 Uiso 0.371(13) 1 calc R U P A 2
C76A C 0.3801(13) 0.4731(13) 0.0903(11) 0.138(18) Uani 0.371(13) 1 d DG . P A 2
H76A H 0.343192 0.435437 0.057704 0.166 Uiso 0.371(13) 1 calc R U P A 2
C75A C 0.4737(14) 0.4811(13) 0.0913(10) 0.103(8) Uani 0.371(13) 1 d DG . P A 2
H75A H 0.499553 0.448847 0.059431 0.124 Uiso 0.371(13) 1 calc R U P A 2
C74A C 0.5288(9) 0.5373(12) 0.1401(10) 0.089(6) Uani 0.371(13) 1 d DG . P A 2
H74A H 0.591515 0.542702 0.140757 0.107 Uiso 0.371(13) 1 calc R U P A 2
N8A N 0.6241(9) 0.6637(8) 0.2265(7) 0.081(5) Uani 0.371(13) 1 d D . P A 2
N9A N 0.5412(10) 0.6463(9) 0.2386(8) 0.080(5) Uani 0.371(13) 1 d D . P A 2
C70A C 0.6777(13) 0.7306(12) 0.2726(10) 0.083(7) Uani 0.371(13) 1 d D . P A 2
C71A C 0.6407(11) 0.7726(12) 0.3260(10) 0.069(6) Uani 0.371(13) 1 d D . P A 2
H71A H 0.578950 0.754848 0.331415 0.083 Uiso 0.371(13) 1 calc R U P A 2
C69A C 0.7714(13) 0.7513(14) 0.2617(11) 0.096(8) Uani 0.371(13) 1 d D . P A 2
H69A H 0.797107 0.722929 0.226875 0.115 Uiso 0.371(13) 1 calc R U P A 2
C68A C 0.8234(14) 0.815(2) 0.3048(19) 0.091(10) Uani 0.371(13) 1 d D . P A 2
O18A O 0.9144(10) 0.8397(17) 0.2981(15) 0.085(6) Uani 0.371(13) 1 d D . P A 2
C72A C 0.948(3) 0.795(2) 0.242(2) 0.17(2) Uani 0.371(13) 1 d D . P A 2
H72D H 0.911290 0.792185 0.203003 0.253 Uiso 0.371(13) 1 calc R U P A 2
H72E H 0.946494 0.743050 0.250488 0.253 Uiso 0.371(13) 1 calc R U P A 2
H72F H 1.009742 0.821143 0.236249 0.253 Uiso 0.371(13) 1 calc R U P A 2
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
O5 Zn1 O11 115.09(14) . . ?
O5 Zn1 N1 94.85(13) . . ?
O11 Zn1 N1 117.38(14) . . ?
O5 Zn1 N4 115.63(14) . . ?
O11 Zn1 N4 97.22(14) . . ?
N1 Zn1 N4 118.13(15) . . ?
C41 O11 Zn1 123.8(3) . . ?
C13 N1 C1 119.7(4) . . ?
C13 N1 Zn1 121.1(3) . . ?
C1 N1 Zn1 119.1(3) . . ?
C15 O5 Zn1 126.8(3) . . ?
C16 O6 C20 117.5(4) . . ?
C7 O2 C8 116.8(5) . . ?
O5 C15 C14 124.6(4) . . ?
O5 C15 C16 117.4(4) . . ?
C14 C15 C16 118.0(4) . . ?
C42 O12 C46 117.4(4) . . ?
N1 C13 C14 127.8(4) . . ?
N1 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
N3 N2 C18 114.0(5) . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C28 C27 C32 119.1(4) . . ?
C28 C27 N4 116.7(4) . . ?
C32 C27 N4 124.2(4) . . ?
C44 C45 C40 122.3(5) . . ?
C44 C45 H45 118.8 . . ?
C40 C45 H45 118.8 . . ?
C41 C40 C45 118.8(4) . . ?
C41 C40 C39 125.6(4) . . ?
C45 C40 C39 115.6(4) . . ?
C10 O4 C11 117.2(5) . . ?
N6 N5 C44 113.9(5) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 C10 120.5(5) . . ?
C4 C5 C10 119.7(5) . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 C36 121.9(5) . . ?
C30 C31 C36 118.4(5) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C31 C32 C27 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C15 C14 C13 124.3(4) . . ?
C15 C14 C19 118.7(4) . . ?
C13 C14 C19 117.0(4) . . ?
C36 O10 C37 115.9(5) . . ?
N4 C39 C40 128.8(4) . . ?
N4 C39 H39 115.6 . . ?
C40 C39 H39 115.6 . . ?
O1 C7 O2 124.8(5) . . ?
O1 C7 C3 122.1(5) . . ?
O2 C7 C3 113.1(5) . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O6 C16 C17 125.9(4) . . ?
O6 C16 C15 112.8(4) . . ?
C17 C16 C15 121.3(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
N5 N6 C47 112.4(5) . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 N2 115.7(5) . . ?
C17 C18 N2 123.7(5) . . ?
C18 C19 C14 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C33 O8 C34 114.9(7) . . ?
C22 C21 C26 120.0(7) . . ?
C22 C21 N3 124.5(7) . . ?
C26 C21 N3 115.5(7) . . ?
C47 C52 C51 118.9(7) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
O7 C33 O8 123.2(7) . . ?
O7 C33 C29 125.2(8) . . ?
O8 C33 C29 111.6(6) . . ?
C35 C34 O8 115.1(13) . . ?
C35 C34 H34A 108.5 . . ?
O8 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
O8 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C21 C22 C23 119.6(9) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
O11 C41 C40 124.5(4) . . ?
O11 C41 C42 117.7(4) . . ?
C40 C41 C42 117.8(4) . . ?
O17 Zn2 O23 113.66(15) . . ?
O17 Zn2 N10 118.94(15) . . ?
O23 Zn2 N10 97.56(15) . . ?
O17 Zn2 N7 95.64(17) . . ?
O23 Zn2 N7 114.53(16) . . ?
N10 Zn2 N7 117.75(17) . . ?
C97 O23 Zn2 124.0(3) . . ?
C91 N10 C79 119.6(4) . . ?
C91 N10 Zn2 118.5(3) . . ?
C79 N10 Zn2 121.8(3) . . ?
C67 O17 Zn2 126.1(4) . . ?
C65 N7 C53 119.4(5) . . ?
C65 N7 Zn2 120.2(4) . . ?
C53 N7 Zn2 120.4(4) . . ?
C96 O24 C98 116.2(5) . . ?
C83 C84 C79 119.1(5) . . ?
C83 C84 H84 120.4 . . ?
C79 C84 H84 120.4 . . ?
C80 C79 C84 119.0(5) . . ?
C80 C79 N10 118.3(5) . . ?
C84 C79 N10 122.6(5) . . ?
C94 C93 C92 122.4(6) . . ?
C94 C93 H93 118.8 . . ?
C92 C93 H93 118.8 . . ?
C85 O20 C86 116.5(6) . . ?
C93 C92 C97 119.0(5) . . ?
C93 C92 C91 116.0(5) . . ?
C97 C92 C91 125.0(5) . . ?
C53 C54 C55 119.3(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C68 O18 C72 119.3(13) . . ?
C62 O16 C63 115.9(7) . . ?
C96 C95 C94 119.0(6) . . ?
C96 C95 H95 120.5 . . ?
C94 C95 H95 120.5 . . ?
C67 C66 C71 128.7(8) . . ?
C67 C66 C65 123.7(5) . . ?
C71 C66 C65 107.6(8) . . ?
C67 C66 C71A 107.9(8) . . ?
C65 C66 C71A 128.4(8) . . ?
C57 C58 C53 121.2(7) . . ?
C57 C58 H58 119.4 . . ?
C53 C58 H58 119.4 . . ?
O18 C68 C69 126.9(11) . . ?
O18 C68 C67 110.9(11) . . ?
C69 C68 C67 122.2(12) . . ?
C78 C73 C74 120.0 . . ?
C78 C73 N9 116.6(7) . . ?
C74 C73 N9 123.2(7) . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C80 C81 C82 119.7(6) . . ?
C80 C81 C88 123.4(7) . . ?
C82 C81 C88 116.9(7) . . ?
C93 C94 C95 120.6(5) . . ?
C93 C94 N11 119.0(11) . . ?
C95 C94 N11 120.1(11) . . ?
C93 C94 N11A 103.5(8) . . ?
C95 C94 N11A 135.5(8) . . ?
C59 O14 C60 117.4(8) . . ?
C56 C55 C54 120.2(7) . . ?
C56 C55 C59 119.1(7) . . ?
C54 C55 C59 120.7(7) . . ?
C83 C82 C81 119.6(6) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C55 C56 C57 120.7(7) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
N9 N8 C70 113.1(11) . . ?
C88 O22 C89 114.5(8) . . ?
O15 C62 O16 125.5(8) . . ?
O15 C62 C57 121.9(10) . . ?
O16 C62 C57 112.5(8) . . ?
N12 N11 C94 121(2) . . ?
N8 N9 C73 110.9(10) . . ?
O21 C88 O22 122.6(8) . . ?
O21 C88 C81 125.7(9) . . ?
O22 C88 C81 111.7(7) . . ?
C54 C53 C58 119.5(6) . . ?
C54 C53 N7 116.7(5) . . ?
C58 C53 N7 123.8(6) . . ?
O13 C59 O14 120.9(10) . . ?
O13 C59 C55 125.5(9) . . ?
O14 C59 C55 113.6(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C58 C57 C56 119.0(6) . . ?
C58 C57 C62 121.7(8) . . ?
C56 C57 C62 119.3(8) . . ?
C79 C80 C81 121.5(5) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 H80 119.2 . . ?
C39 N4 C27 119.3(4) . . ?
C39 N4 Zn1 117.9(3) . . ?
C27 N4 Zn1 122.7(3) . . ?
O23 C97 C92 124.8(5) . . ?
O23 C97 C96 118.3(5) . . ?
C92 C97 C96 116.8(5) . . ?
C6 C1 C2 119.2(4) . . ?
C6 C1 N1 116.8(4) . . ?
C2 C1 N1 124.0(4) . . ?
O12 C42 C43 124.5(5) . . ?
O12 C42 C41 114.1(4) . . ?
C43 C42 C41 121.4(5) . . ?
C82 C83 C84 121.0(6) . . ?
C82 C83 C85 116.9(6) . . ?
C84 C83 C85 122.1(6) . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 N5 114.2(5) . . ?
C43 C44 N5 125.8(5) . . ?
N2 N3 C21 112.4(5) . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
O17 C67 C66 125.3(5) . . ?
O17 C67 C68 122.4(8) . . ?
C66 C67 C68 112.3(8) . . ?
O17 C67 C68A 107.9(8) . . ?
C66 C67 C68A 126.7(8) . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 C33 117.6(6) . . ?
C28 C29 C33 122.8(6) . . ?
C95 C96 O24 125.4(5) . . ?
C95 C96 C97 122.0(5) . . ?
O24 C96 C97 112.6(5) . . ?
O9 C36 O10 124.2(6) . . ?
O9 C36 C31 122.3(6) . . ?
O10 C36 C31 113.5(6) . . ?
N7 C65 C66 128.6(5) . . ?
N7 C65 H65 115.7 . . ?
C66 C65 H65 115.7 . . ?
O12 C46 H46A 109.5 . . ?
O12 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O12 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C8 O2 108.1(6) . . ?
C9 C8 H8A 110.1 . . ?
O2 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
O2 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C48 C47 C52 120.3(6) . . ?
C48 C47 N6 114.9(6) . . ?
C52 C47 N6 124.8(6) . . ?
O19 C85 O20 124.2(6) . . ?
O19 C85 C83 123.5(7) . . ?
O20 C85 C83 112.4(6) . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C38 C37 O10 107.8(6) . . ?
C38 C37 H37A 110.1 . . ?
O10 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
O10 C37 H37B 110.1 . . ?
H37A C37 H37B 108.5 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 C7 118.6(5) . . ?
C2 C3 C7 120.6(5) . . ?
N10 C91 C92 128.8(4) . . ?
N10 C91 H91 115.6 . . ?
C92 C91 H91 115.6 . . ?
C21 C26 C25 119.5(10) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
O18 C72 H72A 109.5 . . ?
O18 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O18 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C64 C63 O16 105.1(9) . . ?
C64 C63 H63A 110.7 . . ?
O16 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
O16 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
C50 C49 C48 119.7(7) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C50 C51 C52 120.5(7) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C49 C50 C51 120.3(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C47 C48 C49 120.2(7) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
O3 C10 O4 123.5(5) . . ?
O3 C10 C5 124.1(5) . . ?
O4 C10 C5 112.4(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 O4 107.0(6) . . ?
C12 C11 H11A 110.3 . . ?
O4 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
O4 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C87 C86 O20 109.9(6) . . ?
C87 C86 H86A 109.7 . . ?
O20 C86 H86A 109.7 . . ?
C87 C86 H86B 109.7 . . ?
O20 C86 H86B 109.7 . . ?
H86A C86 H86B 108.2 . . ?
C71 C70 C69 123.0(9) . . ?
C71 C70 N8 111.4(11) . . ?
C69 C70 N8 125.3(11) . . ?
C68 C69 C70 120.6(10) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C70 C71 C66 113.0(11) . . ?
C70 C71 H71 123.5 . . ?
C66 C71 H71 123.5 . . ?
O24 C98 H98A 109.5 . . ?
O24 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O24 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C90 C89 O22 106.4(11) . . ?
C90 C89 H89A 110.4 . . ?
O22 C89 H89A 110.4 . . ?
C90 C89 H89B 110.4 . . ?
O22 C89 H89B 110.4 . . ?
H89A C89 H89B 108.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C24 C23 C22 120.6(11) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 122.5(11) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 117.7(10) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
N11 N12 C100 108.0(17) . . ?
C61 C60 O14 109.5(11) . . ?
C61 C60 H60A 109.8 . . ?
O14 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
O14 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C99 C100 C102 120.0 . . ?
C99 C100 N12 129.8(12) . . ?
C102 C100 N12 109.7(11) . . ?
C100 C99 C101 120.0 . . ?
C100 C99 H99 120.0 . . ?
C101 C99 H99 120.0 . . ?
C104 C101 C99 120.0 . . ?
C104 C101 H101 120.0 . . ?
C99 C101 H101 120.0 . . ?
C101 C104 C103 120.0 . . ?
C101 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 C100 120.0 . . ?
C103 C102 H102 120.0 . . ?
C100 C102 H102 120.0 . . ?
N12A N11A C94 93.6(17) . . ?
N11A N12A C105 102.1(17) . . ?
C99A C105 C1D 120.0 . . ?
C99A C105 N12A 119.75(12) . . ?
C1D C105 N12A 119.76(12) . . ?
C105 C99A C1A 120.0 . . ?
C105 C99A H99A 120.0 . . ?
C1A C99A H99A 120.0 . . ?
C1B C1A C99A 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C99A C1A H1A 120.0 . . ?
C1A C1B C1C 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1C C1D C105 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C105 C1D H1D 120.0 . . ?
C78A C73A C74A 120.0 . . ?
C78A C73A N9A 115.8(10) . . ?
C74A C73A N9A 124.1(10) . . ?
C73A C78A C77A 120.0 . . ?
C73A C78A H78A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C74A C75A C76A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
N9A N8A C70A 114.6(15) . . ?
N8A N9A C73A 112.0(15) . . ?
C71A C70A C69A 120.5(12) . . ?
C71A C70A N8A 122.9(15) . . ?
C69A C70A N8A 116.5(14) . . ?
C70A C71A C66 127.3(13) . . ?
C70A C71A H71A 116.3 . . ?
C66 C71A H71A 116.3 . . ?
C68A C69A C70A 117.4(15) . . ?
C68A C69A H69A 121.3 . . ?
C70A C69A H69A 121.3 . . ?
O18A C68A C69A 121.5(13) . . ?
O18A C68A C67 118.5(13) . . ?
C69A C68A C67 119.9(14) . . ?
C68A O18A C72A 114.0(18) . . ?
O18A C72A H72D 109.5 . . ?
O18A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
O18A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 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 O5 1.912(3) . ?
Zn1 O11 1.917(3) . ?
Zn1 N1 2.009(3) . ?
Zn1 N4 2.012(4) . ?
O11 C41 1.302(5) . ?
N1 C13 1.303(5) . ?
N1 C1 1.418(5) . ?
O5 C15 1.294(5) . ?
O6 C16 1.359(5) . ?
O6 C20 1.423(6) . ?
O2 C7 1.312(6) . ?
O2 C8 1.457(6) . ?
C15 C14 1.418(6) . ?
C15 C16 1.433(6) . ?
O12 C42 1.360(6) . ?
O12 C46 1.434(6) . ?
C13 C14 1.419(6) . ?
C13 H13 0.9300 . ?
N2 N3 1.250(6) . ?
N2 C18 1.421(6) . ?
C6 C1 1.382(6) . ?
C6 C5 1.384(6) . ?
C6 H6 0.9300 . ?
C27 C28 1.383(6) . ?
C27 C32 1.389(6) . ?
C27 N4 1.439(6) . ?
C45 C44 1.346(7) . ?
C45 C40 1.419(6) . ?
C45 H45 0.9300 . ?
O1 C7 1.206(6) . ?
C40 C41 1.399(6) . ?
C40 C39 1.425(6) . ?
O4 C10 1.306(6) . ?
O4 C11 1.456(7) . ?
N5 N6 1.231(6) . ?
N5 C44 1.427(6) . ?
C5 C4 1.390(6) . ?
C5 C10 1.486(7) . ?
C31 C32 1.378(7) . ?
C31 C30 1.380(7) . ?
C31 C36 1.493(8) . ?
C4 C3 1.373(6) . ?
C4 H4 0.9300 . ?
C32 H32 0.9300 . ?
C14 C19 1.426(6) . ?
O10 C36 1.311(7) . ?
O10 C37 1.458(7) . ?
C39 N4 1.303(5) . ?
C39 H39 0.9300 . ?
C7 C3 1.497(7) . ?
C28 C29 1.379(7) . ?
C28 H28 0.9300 . ?
C16 C17 1.370(6) . ?
C2 C3 1.378(6) . ?
C2 C1 1.400(6) . ?
C2 H2 0.9300 . ?
N6 C47 1.462(7) . ?
C18 C19 1.354(7) . ?
C18 C17 1.403(7) . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C43 C42 1.382(6) . ?
C43 C44 1.393(7) . ?
C43 H43 0.9300 . ?
O9 C36 1.215(7) . ?
O3 C10 1.205(6) . ?
O8 C33 1.325(8) . ?
O8 C34 1.471(9) . ?
C21 C22 1.324(10) . ?
C21 C26 1.370(10) . ?
C21 N3 1.442(7) . ?
O7 C33 1.186(7) . ?
C52 C47 1.362(8) . ?
C52 C51 1.374(8) . ?
C52 H52 0.9300 . ?
C33 C29 1.484(8) . ?
C34 C35 1.140(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C22 C23 1.415(10) . ?
C22 H22 0.9300 . ?
C41 C42 1.429(6) . ?
Zn2 O17 1.906(3) . ?
Zn2 O23 1.908(3) . ?
Zn2 N10 1.996(4) . ?
Zn2 N7 2.005(4) . ?
O23 C97 1.299(5) . ?
N10 C91 1.301(6) . ?
N10 C79 1.436(6) . ?
O17 C67 1.287(6) . ?
N7 C65 1.298(6) . ?
N7 C53 1.425(7) . ?
O24 C96 1.374(6) . ?
O24 C98 1.434(6) . ?
C84 C83 1.381(7) . ?
C84 C79 1.415(7) . ?
C84 H84 0.9300 . ?
C79 C80 1.362(7) . ?
C93 C94 1.332(8) . ?
C93 C92 1.398(7) . ?
C93 H93 0.9300 . ?
O20 C85 1.340(8) . ?
O20 C86 1.466(7) . ?
C92 C97 1.409(7) . ?
C92 C91 1.416(7) . ?
C54 C53 1.383(8) . ?
C54 C55 1.398(8) . ?
C54 H54 0.9300 . ?
O18 C68 1.349(14) . ?
O18 C72 1.404(13) . ?
O19 C85 1.203(7) . ?
O16 C62 1.306(10) . ?
O16 C63 1.450(8) . ?
C95 C96 1.363(7) . ?
C95 C94 1.393(9) . ?
C95 H95 0.9300 . ?
C66 C67 1.417(8) . ?
C66 C71 1.420(11) . ?
C66 C65 1.420(8) . ?
C66 C71A 1.466(14) . ?
O15 C62 1.197(9) . ?
C58 C57 1.377(9) . ?
C58 C53 1.383(7) . ?
C58 H58 0.9300 . ?
C68 C69 1.358(14) . ?
C68 C67 1.460(12) . ?
C73 C78 1.3900 . ?
C73 C74 1.3900 . ?
C73 N9 1.424(10) . ?
C78 C77 1.3900 . ?
C78 H78 0.9300 . ?
C77 C76 1.3900 . ?
C77 H77 0.9300 . ?
C76 C75 1.3900 . ?
C76 H76 0.9300 . ?
C75 C74 1.3900 . ?
C75 H75 0.9300 . ?
C74 H74 0.9300 . ?
C81 C80 1.378(7) . ?
C81 C82 1.385(8) . ?
C81 C88 1.475(10) . ?
C94 N11 1.41(2) . ?
C94 N11A 1.71(2) . ?
O14 C59 1.308(9) . ?
O14 C60 1.488(11) . ?
C55 C56 1.370(9) . ?
C55 C59 1.458(10) . ?
C82 C83 1.375(8) . ?
C82 H82 0.9300 . ?
C56 C57 1.383(9) . ?
C56 H56 0.9300 . ?
N8 N9 1.248(13) . ?
N8 C70 1.439(11) . ?
O22 C88 1.315(9) . ?
O22 C89 1.492(11) . ?
O13 C59 1.207(9) . ?
C62 C57 1.491(10) . ?
N11 N12 1.081(15) . ?
O21 C88 1.194(9) . ?
C38 C37 1.454(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C80 H80 0.9300 . ?
C97 C96 1.431(7) . ?
C83 C85 1.506(8) . ?
C30 C29 1.374(7) . ?
C30 H30 0.9300 . ?
C67 C68A 1.462(15) . ?
C65 H65 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C8 C9 1.437(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C47 C48 1.360(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C91 H91 0.9300 . ?
C26 C25 1.419(12) . ?
C26 H26 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C63 C64 1.372(15) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C49 C50 1.340(10) . ?
C49 C48 1.376(9) . ?
C49 H49 0.9300 . ?
C51 C50 1.366(10) . ?
C51 H51 0.9300 . ?
C50 H50 0.9300 . ?
C48 H48 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.418(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C87 C86 1.444(10) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C70 C71 1.397(15) . ?
C70 C69 1.417(14) . ?
C69 H69 0.9300 . ?
C71 H71 0.9300 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C89 C90 1.361(17) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C23 C24 1.284(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.353(14) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N12 C100 1.550(15) . ?
C60 C61 1.313(15) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C100 C99 1.3900 . ?
C100 C102 1.3900 . ?
C99 C101 1.3900 . ?
C99 H99 0.9300 . ?
C101 C104 1.3900 . ?
C101 H101 0.9300 . ?
C104 C103 1.3900 . ?
C104 H104 0.9300 . ?
C103 C102 1.3900 . ?
C103 H103 0.9300 . ?
C102 H102 0.9300 . ?
N11A N12A 1.043(15) . ?
N12A C105 1.559(15) . ?
C105 C99A 1.3900 . ?
C105 C1D 1.3900 . ?
C99A C1A 1.3900 . ?
C99A H99A 0.9300 . ?
C1A C1B 1.3900 . ?
C1A H1A 0.9300 . ?
C1B C1C 1.3900 . ?
C1B H1B 0.9300 . ?
C1C C1D 1.3900 . ?
C1C H1C 0.9300 . ?
C1D H1D 0.9300 . ?
C73A C78A 1.3900 . ?
C73A C74A 1.3900 . ?
C73A N9A 1.428(14) . ?
C78A C77A 1.3900 . ?
C78A H78A 0.9300 . ?
C77A C76A 1.3900 . ?
C77A H77A 0.9300 . ?
C76A C75A 1.3900 . ?
C76A H76A 0.9300 . ?
C75A C74A 1.3900 . ?
C75A H75A 0.9300 . ?
C74A H74A 0.9300 . ?
N8A N9A 1.26(2) . ?
N8A C70A 1.449(14) . ?
C70A C71A 1.394(16) . ?
C70A C69A 1.411(17) . ?
C71A H71A 0.9300 . ?
C69A C68A 1.380(16) . ?
C69A H69A 0.9300 . ?
C68A O18A 1.361(15) . ?
O18A C72A 1.421(15) . ?
C72A H72D 0.9600 . ?
C72A H72E 0.9600 . ?
C72A H72F 0.9600 . ?
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 O5 C15 C14 5.0(7) . . . . ?
Zn1 O5 C15 C16 -175.0(3) . . . . ?
C1 N1 C13 C14 176.5(4) . . . . ?
Zn1 N1 C13 C14 -2.5(7) . . . . ?
C44 C45 C40 C41 1.6(7) . . . . ?
C44 C45 C40 C39 -178.4(4) . . . . ?
C1 C6 C5 C4 -2.9(7) . . . . ?
C1 C6 C5 C10 177.2(5) . . . . ?
C6 C5 C4 C3 1.4(7) . . . . ?
C10 C5 C4 C3 -178.8(5) . . . . ?
C30 C31 C32 C27 0.8(7) . . . . ?
C36 C31 C32 C27 -176.2(4) . . . . ?
C28 C27 C32 C31 0.2(7) . . . . ?
N4 C27 C32 C31 178.6(4) . . . . ?
O5 C15 C14 C13 0.5(7) . . . . ?
C16 C15 C14 C13 -179.6(4) . . . . ?
O5 C15 C14 C19 178.6(4) . . . . ?
C16 C15 C14 C19 -1.4(7) . . . . ?
N1 C13 C14 C15 -1.6(8) . . . . ?
N1 C13 C14 C19 -179.8(5) . . . . ?
C41 C40 C39 N4 -9.1(7) . . . . ?
C45 C40 C39 N4 171.0(4) . . . . ?
C8 O2 C7 O1 0.7(8) . . . . ?
C8 O2 C7 C3 179.2(5) . . . . ?
C32 C27 C28 C29 -1.0(7) . . . . ?
N4 C27 C28 C29 -179.5(4) . . . . ?
C20 O6 C16 C17 8.3(7) . . . . ?
C20 O6 C16 C15 -171.4(5) . . . . ?
O5 C15 C16 O6 2.3(6) . . . . ?
C14 C15 C16 O6 -177.7(4) . . . . ?
O5 C15 C16 C17 -177.5(4) . . . . ?
C14 C15 C16 C17 2.6(7) . . . . ?
C44 N5 N6 C47 -180.0(4) . . . . ?
N3 N2 C18 C19 173.2(5) . . . . ?
N3 N2 C18 C17 -7.2(8) . . . . ?
C17 C18 C19 C14 0.6(8) . . . . ?
N2 C18 C19 C14 -179.7(4) . . . . ?
C15 C14 C19 C18 -0.1(7) . . . . ?
C13 C14 C19 C18 178.2(5) . . . . ?
O6 C16 C17 C18 178.1(5) . . . . ?
C15 C16 C17 C18 -2.1(8) . . . . ?
C19 C18 C17 C16 0.5(8) . . . . ?
N2 C18 C17 C16 -179.1(5) . . . . ?
C34 O8 C33 O7 -2.0(14) . . . . ?
C34 O8 C33 C29 177.0(9) . . . . ?
C33 O8 C34 C35 160.5(16) . . . . ?
C26 C21 C22 C23 -0.5(15) . . . . ?
N3 C21 C22 C23 -178.3(9) . . . . ?
Zn1 O11 C41 C40 14.2(6) . . . . ?
Zn1 O11 C41 C42 -166.3(3) . . . . ?
C45 C40 C41 O11 179.7(4) . . . . ?
C39 C40 C41 O11 -0.3(7) . . . . ?
C45 C40 C41 C42 0.2(6) . . . . ?
C39 C40 C41 C42 -179.8(4) . . . . ?
C83 C84 C79 C80 -1.8(7) . . . . ?
C83 C84 C79 N10 -179.2(4) . . . . ?
C91 N10 C79 C80 162.4(5) . . . . ?
Zn2 N10 C79 C80 -16.7(6) . . . . ?
C91 N10 C79 C84 -20.2(7) . . . . ?
Zn2 N10 C79 C84 160.7(4) . . . . ?
C94 C93 C92 C97 -1.7(9) . . . . ?
C94 C93 C92 C91 177.2(6) . . . . ?
C72 O18 C68 C69 -13(5) . . . . ?
C72 O18 C68 C67 169(2) . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
N9 C73 C78 C77 -174.6(13) . . . . ?
C73 C78 C77 C76 0.0 . . . . ?
C78 C77 C76 C75 0.0 . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
N9 C73 C74 C75 174.2(14) . . . . ?
C92 C93 C94 C95 1.8(10) . . . . ?
C92 C93 C94 N11 -172.2(11) . . . . ?
C92 C93 C94 N11A 176.6(10) . . . . ?
C96 C95 C94 C93 -0.4(10) . . . . ?
C96 C95 C94 N11 173.5(11) . . . . ?
C96 C95 C94 N11A -173.3(14) . . . . ?
C53 C54 C55 C56 0.0(9) . . . . ?
C53 C54 C55 C59 -177.9(6) . . . . ?
C80 C81 C82 C83 -0.7(9) . . . . ?
C88 C81 C82 C83 179.8(6) . . . . ?
C54 C55 C56 C57 0.3(9) . . . . ?
C59 C55 C56 C57 178.3(6) . . . . ?
C63 O16 C62 O15 -1.5(11) . . . . ?
C63 O16 C62 C57 -179.9(5) . . . . ?
C93 C94 N11 N12 177(2) . . . . ?
C95 C94 N11 N12 3(3) . . . . ?
C70 N8 N9 C73 -179.8(13) . . . . ?
C78 C73 N9 N8 179.3(9) . . . . ?
C74 C73 N9 N8 4.9(14) . . . . ?
C89 O22 C88 O21 4.1(14) . . . . ?
C89 O22 C88 C81 -176.9(9) . . . . ?
C80 C81 C88 O21 179.0(8) . . . . ?
C82 C81 C88 O21 -1.5(12) . . . . ?
C80 C81 C88 O22 0.1(10) . . . . ?
C82 C81 C88 O22 179.6(6) . . . . ?
C55 C54 C53 C58 -1.5(8) . . . . ?
C55 C54 C53 N7 -179.9(5) . . . . ?
C57 C58 C53 C54 2.7(8) . . . . ?
C57 C58 C53 N7 -179.0(5) . . . . ?
C65 N7 C53 C54 -152.1(5) . . . . ?
Zn2 N7 C53 C54 27.5(6) . . . . ?
C65 N7 C53 C58 29.5(7) . . . . ?
Zn2 N7 C53 C58 -150.8(4) . . . . ?
C60 O14 C59 O13 -1.9(14) . . . . ?
C60 O14 C59 C55 178.9(9) . . . . ?
C56 C55 C59 O13 -10.1(12) . . . . ?
C54 C55 C59 O13 167.8(8) . . . . ?
C56 C55 C59 O14 169.1(7) . . . . ?
C54 C55 C59 O14 -13.0(10) . . . . ?
C53 C58 C57 C56 -2.4(9) . . . . ?
C53 C58 C57 C62 177.1(5) . . . . ?
C55 C56 C57 C58 0.9(9) . . . . ?
C55 C56 C57 C62 -178.7(6) . . . . ?
O15 C62 C57 C58 173.8(7) . . . . ?
O16 C62 C57 C58 -7.6(9) . . . . ?
O15 C62 C57 C56 -6.6(10) . . . . ?
O16 C62 C57 C56 171.9(6) . . . . ?
C84 C79 C80 C81 2.2(8) . . . . ?
N10 C79 C80 C81 179.8(5) . . . . ?
C82 C81 C80 C79 -1.0(9) . . . . ?
C88 C81 C80 C79 178.5(6) . . . . ?
C40 C39 N4 C27 -176.0(4) . . . . ?
C40 C39 N4 Zn1 2.4(6) . . . . ?
C28 C27 N4 C39 -163.5(4) . . . . ?
C32 C27 N4 C39 18.1(6) . . . . ?
C28 C27 N4 Zn1 18.1(5) . . . . ?
C32 C27 N4 Zn1 -160.3(3) . . . . ?
Zn2 O23 C97 C92 -11.1(7) . . . . ?
Zn2 O23 C97 C96 168.6(3) . . . . ?
C93 C92 C97 O23 -179.9(5) . . . . ?
C91 C92 C97 O23 1.3(8) . . . . ?
C93 C92 C97 C96 0.4(7) . . . . ?
C91 C92 C97 C96 -178.4(5) . . . . ?
C5 C6 C1 C2 3.3(7) . . . . ?
C5 C6 C1 N1 -178.8(4) . . . . ?
C3 C2 C1 C6 -2.2(7) . . . . ?
C3 C2 C1 N1 -180.0(4) . . . . ?
C13 N1 C1 C6 155.2(4) . . . . ?
Zn1 N1 C1 C6 -25.8(5) . . . . ?
C13 N1 C1 C2 -27.0(7) . . . . ?
Zn1 N1 C1 C2 152.0(4) . . . . ?
C46 O12 C42 C43 0.7(7) . . . . ?
C46 O12 C42 C41 178.9(5) . . . . ?
C44 C43 C42 O12 179.8(4) . . . . ?
C44 C43 C42 C41 1.7(7) . . . . ?
O11 C41 C42 O12 0.4(6) . . . . ?
C40 C41 C42 O12 179.9(4) . . . . ?
O11 C41 C42 C43 178.6(4) . . . . ?
C40 C41 C42 C43 -1.8(7) . . . . ?
C81 C82 C83 C84 1.1(9) . . . . ?
C81 C82 C83 C85 -175.8(5) . . . . ?
C79 C84 C83 C82 0.1(8) . . . . ?
C79 C84 C83 C85 176.8(5) . . . . ?
C40 C45 C44 C43 -1.8(7) . . . . ?
C40 C45 C44 N5 177.6(4) . . . . ?
C42 C43 C44 C45 0.1(7) . . . . ?
C42 C43 C44 N5 -179.2(5) . . . . ?
N6 N5 C44 C45 -177.5(5) . . . . ?
N6 N5 C44 C43 1.8(7) . . . . ?
C18 N2 N3 C21 177.0(5) . . . . ?
C22 C21 N3 N2 -8.9(11) . . . . ?
C26 C21 N3 N2 173.2(6) . . . . ?
C32 C31 C30 C29 -0.9(8) . . . . ?
C36 C31 C30 C29 176.2(5) . . . . ?
Zn2 O17 C67 C66 -7.2(7) . . . . ?
Zn2 O17 C67 C68 175.2(18) . . . . ?
Zn2 O17 C67 C68A 170(3) . . . . ?
C71 C66 C67 O17 179.3(11) . . . . ?
C65 C66 C67 O17 2.0(9) . . . . ?
C71A C66 C67 O17 -177.7(13) . . . . ?
C71 C66 C67 C68 -3(2) . . . . ?
C65 C66 C67 C68 179.8(17) . . . . ?
C65 C66 C67 C68A -175(3) . . . . ?
C71A C66 C67 C68A 5(3) . . . . ?
O18 C68 C67 O17 -3(3) . . . . ?
C69 C68 C67 O17 178.8(19) . . . . ?
O18 C68 C67 C66 179(2) . . . . ?
C69 C68 C67 C66 1(3) . . . . ?
C31 C30 C29 C28 0.1(8) . . . . ?
C31 C30 C29 C33 -180.0(5) . . . . ?
C27 C28 C29 C30 0.9(8) . . . . ?
C27 C28 C29 C33 -179.1(5) . . . . ?
O7 C33 C29 C30 -6.1(11) . . . . ?
O8 C33 C29 C30 174.9(6) . . . . ?
O7 C33 C29 C28 173.8(7) . . . . ?
O8 C33 C29 C28 -5.2(9) . . . . ?
C94 C95 C96 O24 -179.5(6) . . . . ?
C94 C95 C96 C97 -0.9(9) . . . . ?
C98 O24 C96 C95 -2.5(8) . . . . ?
C98 O24 C96 C97 178.7(5) . . . . ?
O23 C97 C96 C95 -178.9(5) . . . . ?
C92 C97 C96 C95 0.8(8) . . . . ?
O23 C97 C96 O24 0.0(7) . . . . ?
C92 C97 C96 O24 179.7(4) . . . . ?
C37 O10 C36 O9 -8.6(9) . . . . ?
C37 O10 C36 C31 171.7(5) . . . . ?
C32 C31 C36 O9 -178.1(5) . . . . ?
C30 C31 C36 O9 4.9(8) . . . . ?
C32 C31 C36 O10 1.6(7) . . . . ?
C30 C31 C36 O10 -175.5(5) . . . . ?
C53 N7 C65 C66 -178.8(5) . . . . ?
Zn2 N7 C65 C66 1.6(7) . . . . ?
C67 C66 C65 N7 0.9(9) . . . . ?
C71 C66 C65 N7 -176.9(10) . . . . ?
C71A C66 C65 N7 -179.5(15) . . . . ?
C7 O2 C8 C9 175.9(7) . . . . ?
C51 C52 C47 C48 1.0(10) . . . . ?
C51 C52 C47 N6 -179.5(6) . . . . ?
N5 N6 C47 C48 -179.1(5) . . . . ?
N5 N6 C47 C52 1.4(8) . . . . ?
C86 O20 C85 O19 6.5(9) . . . . ?
C86 O20 C85 C83 -174.4(5) . . . . ?
C82 C83 C85 O19 -2.8(9) . . . . ?
C84 C83 C85 O19 -179.6(6) . . . . ?
C82 C83 C85 O20 178.2(5) . . . . ?
C84 C83 C85 O20 1.4(8) . . . . ?
C36 O10 C37 C38 168.3(6) . . . . ?
C5 C4 C3 C2 -0.3(7) . . . . ?
C5 C4 C3 C7 177.6(4) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C1 C2 C3 C7 -177.1(4) . . . . ?
O1 C7 C3 C4 2.6(8) . . . . ?
O2 C7 C3 C4 -175.9(4) . . . . ?
O1 C7 C3 C2 -179.5(5) . . . . ?
O2 C7 C3 C2 2.0(7) . . . . ?
C79 N10 C91 C92 176.0(5) . . . . ?
Zn2 N10 C91 C92 -4.9(7) . . . . ?
C93 C92 C91 N10 -171.0(5) . . . . ?
C97 C92 C91 N10 7.9(8) . . . . ?
C22 C21 C26 C25 -1.9(13) . . . . ?
N3 C21 C26 C25 176.1(8) . . . . ?
C62 O16 C63 C64 -166.3(11) . . . . ?
C47 C52 C51 C50 -0.2(11) . . . . ?
C48 C49 C50 C51 0.7(13) . . . . ?
C52 C51 C50 C49 -0.6(13) . . . . ?
C52 C47 C48 C49 -0.9(10) . . . . ?
N6 C47 C48 C49 179.5(6) . . . . ?
C50 C49 C48 C47 0.1(12) . . . . ?
C11 O4 C10 O3 -1.1(9) . . . . ?
C11 O4 C10 C5 177.3(5) . . . . ?
C6 C5 C10 O3 -156.9(6) . . . . ?
C4 C5 C10 O3 23.3(9) . . . . ?
C6 C5 C10 O4 24.7(7) . . . . ?
C4 C5 C10 O4 -155.2(5) . . . . ?
C10 O4 C11 C12 -170.7(7) . . . . ?
C85 O20 C86 C87 -171.7(6) . . . . ?
N9 N8 C70 C71 -179.6(13) . . . . ?
N9 N8 C70 C69 7(2) . . . . ?
O18 C68 C69 C70 -179(3) . . . . ?
C67 C68 C69 C70 -1(4) . . . . ?
C71 C70 C69 C68 3(3) . . . . ?
N8 C70 C69 C68 176(2) . . . . ?
C69 C70 C71 C66 -5(2) . . . . ?
N8 C70 C71 C66 -178.3(13) . . . . ?
C67 C66 C71 C70 5(2) . . . . ?
C65 C66 C71 C70 -177.6(13) . . . . ?
C88 O22 C89 C90 -166.0(15) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C21 C26 C25 C24 3.1(16) . . . . ?
C94 N11 N12 C100 -176.1(16) . . . . ?
C59 O14 C60 C61 -176.2(18) . . . . ?
N11 N12 C100 C99 -13(3) . . . . ?
N11 N12 C100 C102 175.3(18) . . . . ?
C102 C100 C99 C101 0.0 . . . . ?
N12 C100 C99 C101 -171.2(19) . . . . ?
C100 C99 C101 C104 0.0 . . . . ?
C99 C101 C104 C103 0.0 . . . . ?
C101 C104 C103 C102 0.0 . . . . ?
C104 C103 C102 C100 0.0 . . . . ?
C99 C100 C102 C103 0.0 . . . . ?
N12 C100 C102 C103 172.8(15) . . . . ?
C93 C94 N11A N12A -170(2) . . . . ?
C95 C94 N11A N12A 4(3) . . . . ?
C94 N11A N12A C105 -178.8(16) . . . . ?
N11A N12A C105 C99A -177(2) . . . . ?
N11A N12A C105 C1D -5(3) . . . . ?
C1D C105 C99A C1A 0.0 . . . . ?
N12A C105 C99A C1A 171.9(18) . . . . ?
C105 C99A C1A C1B 0.0 . . . . ?
C99A C1A C1B C1C 0.0 . . . . ?
C1A C1B C1C C1D 0.0 . . . . ?
C1B C1C C1D C105 0.0 . . . . ?
C99A C105 C1D C1C 0.0 . . . . ?
N12A C105 C1D C1C -171.9(18) . . . . ?
C74A C73A C78A C77A 0.0 . . . . ?
N9A C73A C78A C77A 178(2) . . . . ?
C73A C78A C77A C76A 0.0 . . . . ?
C78A C77A C76A C75A 0.0 . . . . ?
C77A C76A C75A C74A 0.0 . . . . ?
C76A C75A C74A C73A 0.0 . . . . ?
C78A C73A C74A C75A 0.0 . . . . ?
N9A C73A C74A C75A -178(2) . . . . ?
C70A N8A N9A C73A 174.0(19) . . . . ?
C78A C73A N9A N8A -163.0(14) . . . . ?
C74A C73A N9A N8A 15(2) . . . . ?
N9A N8A C70A C71A 0(3) . . . . ?
N9A N8A C70A C69A 178.9(19) . . . . ?
C69A C70A C71A C66 2(4) . . . . ?
N8A C70A C71A C66 -179(2) . . . . ?
C67 C66 C71A C70A -4(3) . . . . ?
C65 C66 C71A C70A 176.6(19) . . . . ?
C71A C70A C69A C68A -1(4) . . . . ?
N8A C70A C69A C68A 179(3) . . . . ?
C70A C69A C68A O18A -180(4) . . . . ?
C70A C69A C68A C67 3(6) . . . . ?
O17 C67 C68A O18A 0(5) . . . . ?
C66 C67 C68A O18A 177(3) . . . . ?
O17 C67 C68A C69A 177(3) . . . . ?
C66 C67 C68A C69A -5(6) . . . . ?
C69A C68A O18A C72A 2(6) . . . . ?
C67 C68A O18A C72A 179(4) . . . . ?
