#------------------------------------------------------------------------------
#$Date: 2022-09-05 05:27:55 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130649.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_7130649
loop_
_publ_author_name
'Wang, Ping'
'Xue, Ziqian'
'Ken-Ichi, Otake'
'Kitagawa, Susumu'
_publ_section_title
;
 Nitroxyl radical-containing flexible porous coordination polymer for
 controllable size-aelective aerobic oxidation of alcohols.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9026
_journal_page_last               9029
_journal_paper_doi               10.1039/d2cc02772k
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C86 H87 N8 O14 Zn2 + 15[C3 H6 O]'
_chemical_formula_sum            'C131 H177 N8 O29 Zn2'
_chemical_formula_weight         2458.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.016(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.112(11)
_cell_length_b                   28.570(17)
_cell_length_c                   36.062(14)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.77
_cell_volume                     26314(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku 1/4-chi goniometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4128
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            29961
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        14.340
_diffrn_reflns_theta_max         15.548
_diffrn_reflns_theta_min         0.621
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_description       block
_exptl_crystal_F_000             6648
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         29961
_refine_ls_number_restraints     839
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1894P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.2888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17188
_reflns_number_total             29961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02772k2.cif
_cod_data_source_block           DT-PCP-acetone
_cod_original_cell_volume        26314(22)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7130649
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41960(15) 0.54526(14) 0.80486(11) 0.0423(8) Uani 1 1 d . . . . .
H1 H 0.448324 0.556401 0.823404 0.051 Uiso 1 1 calc R U . . .
C2 C 0.42483(17) 0.54243(15) 0.76821(12) 0.0502(10) Uani 1 1 d . . . . .
H2 H 0.456297 0.552447 0.761360 0.060 Uiso 1 1 calc R U . . .
C3 C 0.38374(18) 0.52473(17) 0.74068(12) 0.0549(11) Uani 1 1 d . . . . .
C4 C 0.33881(18) 0.5124(2) 0.75274(13) 0.0686(14) Uani 1 1 d . . . . .
H3 H 0.309521 0.500891 0.734872 0.082 Uiso 1 1 calc R U . . .
C5 C 0.33577(17) 0.51632(18) 0.78969(12) 0.0567(11) Uani 1 1 d . . . . .
H4 H 0.304495 0.507011 0.797189 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3880(2) 0.51832(19) 0.70068(13) 0.0630(12) Uani 1 1 d . . . . .
C7 C 0.40894(17) 0.55295(16) 0.68039(12) 0.0516(10) Uani 1 1 d . . . . .
C8 C 0.41295(18) 0.54386(17) 0.64341(12) 0.0544(10) Uani 1 1 d . . . . .
H5 H 0.427852 0.566951 0.629916 0.065 Uiso 1 1 calc R U . . .
C9 C 0.39605(19) 0.50253(18) 0.62563(12) 0.0604(12) Uani 1 1 d . . . . .
C10 C 0.3768(2) 0.4671(2) 0.64641(14) 0.0804(18) Uani 1 1 d . . . . .
H6 H 0.366482 0.437650 0.635003 0.096 Uiso 1 1 calc R U . . .
C11 C 0.3730(2) 0.4757(2) 0.68379(14) 0.0790(17) Uani 1 1 d . . . . .
H7 H 0.359988 0.451992 0.697813 0.095 Uiso 1 1 calc R U . . .
C12 C 0.39675(17) 0.49503(16) 0.58549(12) 0.0522(10) Uani 1 1 d . . . . .
C13 C 0.43402(16) 0.51618(16) 0.56846(11) 0.0489(9) Uani 1 1 d . . . . .
H8 H 0.460460 0.535440 0.582961 0.059 Uiso 1 1 calc R U . . .
C14 C 0.43235(14) 0.50905(15) 0.53070(11) 0.0445(9) Uani 1 1 d . . . . .
H9 H 0.457539 0.524328 0.519356 0.053 Uiso 1 1 calc R U . . .
C15 C 0.36067(18) 0.46056(16) 0.52557(13) 0.0554(11) Uani 1 1 d . . . . .
H10 H 0.335185 0.440914 0.510518 0.066 Uiso 1 1 calc R U . . .
C16 C 0.35924(19) 0.46640(18) 0.56287(13) 0.0652(14) Uani 1 1 d . . . . .
H11 H 0.333148 0.451240 0.573365 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4250(2) 0.60010(17) 0.69732(12) 0.0568(11) Uani 1 1 d . . . . .
C18 C 0.3998(11) 0.6701(9) 0.7271(8) 0.094(8) Uani 0.5 1 d . U P A 1
H101 H 0.433972 0.684016 0.724440 0.113 Uiso 0.5 1 calc R U P A 1
C19 C 0.3944(6) 0.6627(4) 0.7679(3) 0.091(4) Uani 0.5 1 d D U P A 1
H34 H 0.361520 0.645286 0.767558 0.109 Uiso 0.5 1 calc R U P A 1
H35 H 0.423697 0.642592 0.780667 0.109 Uiso 0.5 1 calc R U P A 1
C20 C 0.3939(9) 0.7062(5) 0.7913(4) 0.103(4) Uani 0.5 1 d . U P A 1
C21 C 0.3542(10) 0.7522(6) 0.7305(6) 0.137(6) Uani 0.5 1 d . U P A 1
C22 C 0.3468(8) 0.7047(5) 0.7108(5) 0.155(8) Uani 0.5 1 d D U P A 1
H36 H 0.342315 0.709021 0.683115 0.186 Uiso 0.5 1 calc R U P A 1
H37 H 0.314848 0.689511 0.715857 0.186 Uiso 0.5 1 calc R U P A 1
C23 C 0.3920(12) 0.7827(9) 0.7161(8) 0.210(14) Uani 0.5 1 d D U P A 1
H50 H 0.380827 0.786125 0.688559 0.315 Uiso 0.5 1 calc R U P A 1
H51 H 0.393246 0.813510 0.728131 0.315 Uiso 0.5 1 calc R U P A 1
H52 H 0.426918 0.768403 0.722091 0.315 Uiso 0.5 1 calc R U P A 1
C24 C 0.2978(7) 0.7748(6) 0.7191(6) 0.175(9) Uani 0.5 1 d D U P A 1
H53 H 0.288981 0.779944 0.691644 0.262 Uiso 0.5 1 calc R U P A 1
H54 H 0.271993 0.753596 0.726351 0.262 Uiso 0.5 1 calc R U P A 1
H55 H 0.297348 0.804753 0.732249 0.262 Uiso 0.5 1 calc R U P A 1
C25 C 0.3705(14) 0.6993(9) 0.8254(6) 0.211(15) Uani 0.5 1 d D U P A 1
H56 H 0.388182 0.673334 0.840584 0.316 Uiso 0.5 1 calc R U P A 1
H57 H 0.374760 0.727986 0.840627 0.316 Uiso 0.5 1 calc R U P A 1
H58 H 0.333132 0.692143 0.817212 0.316 Uiso 0.5 1 calc R U P A 1
C26 C 0.4485(8) 0.7247(6) 0.8004(5) 0.136(8) Uani 0.5 1 d D U P A 1
H59 H 0.471675 0.701485 0.815300 0.204 Uiso 0.5 1 calc R U P A 1
H60 H 0.460248 0.731132 0.776806 0.204 Uiso 0.5 1 calc R U P A 1
H61 H 0.449392 0.753690 0.815055 0.204 Uiso 0.5 1 calc R U P A 1
C27 C 0.45778(14) 0.40886(13) 0.41951(12) 0.0416(8) Uani 1 1 d . . . . .
C28 C 0.49446(16) 0.36863(14) 0.41881(12) 0.0485(10) Uani 1 1 d . . . . .
C29 C 0.50701(17) 0.35544(15) 0.38430(13) 0.0546(11) Uani 1 1 d . . . . .
H20 H 0.492869 0.371967 0.361617 0.066 Uiso 1 1 calc R U . . .
C30 C 0.5406(2) 0.31768(18) 0.38392(16) 0.0691(14) Uani 1 1 d . . . . .
H21 H 0.549940 0.309108 0.360758 0.083 Uiso 1 1 calc R U . . .
C31 C 0.5609(2) 0.29205(18) 0.41666(17) 0.0733(15) Uani 1 1 d . . . . .
C32 C 0.5463(3) 0.3049(2) 0.44992(17) 0.0865(19) Uani 1 1 d . . . . .
H22 H 0.558590 0.287276 0.472340 0.104 Uiso 1 1 calc R U . . .
C33 C 0.5136(2) 0.34352(19) 0.45110(14) 0.0713(15) Uani 1 1 d . . . . .
H23 H 0.504706 0.352334 0.474362 0.086 Uiso 1 1 calc R U . . .
C34 C 0.59334(18) 0.25028(15) 0.41452(13) 0.0818(17) Uani 1 1 d G U . . .
C35 C 0.5890(2) 0.2250(2) 0.38109(12) 0.197(5) Uani 1 1 d G U . . .
H24 H 0.563367 0.233429 0.359344 0.236 Uiso 1 1 calc R U . . .
C36 C 0.6221(2) 0.1873(2) 0.37949(12) 0.200(5) Uani 1 1 d G U . . .
H25 H 0.619107 0.169955 0.356642 0.240 Uiso 1 1 calc R U . . .
C37 C 0.6596(2) 0.17487(15) 0.41131(14) 0.0908(19) Uani 1 1 d G U . . .
C38 C 0.66393(19) 0.20019(18) 0.44474(12) 0.124(3) Uani 1 1 d G U . . .
C39 C 0.6308(2) 0.23790(17) 0.44634(11) 0.126(3) Uani 1 1 d G U . . .
H26 H 0.633802 0.255199 0.469187 0.152 Uiso 1 1 calc R U . . .
C40 C 0.6965(2) 0.1361(2) 0.40872(17) 0.0794(16) Uani 1 1 d . . . . .
C41 C 0.7102(2) 0.1252(2) 0.37485(16) 0.0786(16) Uani 1 1 d . . . . .
H12 H 0.696046 0.143221 0.353012 0.094 Uiso 1 1 calc R U . . .
C42 C 0.7438(2) 0.08889(18) 0.37155(14) 0.0671(13) Uani 1 1 d . . . . .
H13 H 0.751501 0.081840 0.347551 0.081 Uiso 1 1 calc R U . . .
C43 C 0.76612(18) 0.06301(17) 0.40262(13) 0.0586(12) Uani 1 1 d . . . . .
C44 C 0.7500(2) 0.0709(2) 0.43666(16) 0.0830(18) Uani 1 1 d . . . . .
H14 H 0.762636 0.051523 0.457990 0.100 Uiso 1 1 calc R U . . .
C45 C 0.7163(3) 0.1065(2) 0.43927(18) 0.098(2) Uani 1 1 d . . . . .
H15 H 0.705839 0.111350 0.462665 0.117 Uiso 1 1 calc R U . . .
C46 C 0.80680(17) 0.02758(14) 0.40090(13) 0.0487(9) Uani 1 1 d . . . . .
C47 C 0.7049(4) 0.1941(4) 0.4773(3) 0.142(3) Uani 1 1 d . U . . .
C48 C 0.7253(4) 0.1821(3) 0.5456(3) 0.135(3) Uani 1 1 d . U . . .
H98 H 0.756872 0.202015 0.545715 0.162 Uiso 1 1 calc R U . . .
C49 C 0.6981(4) 0.1977(4) 0.5775(3) 0.148(3) Uani 1 1 d . U . . .
H38 H 0.687044 0.230709 0.572692 0.178 Uiso 1 1 calc R U . . .
H39 H 0.666014 0.178745 0.575728 0.178 Uiso 1 1 calc R U . . .
C50 C 0.7295(5) 0.1943(4) 0.6174(3) 0.153(3) Uani 1 1 d . U . . .
C51 C 0.7752(4) 0.1225(4) 0.5906(3) 0.130(3) Uani 1 1 d . U . . .
C52 C 0.7419(4) 0.1319(3) 0.5537(3) 0.134(3) Uani 1 1 d . U . . .
H40 H 0.709932 0.112510 0.551266 0.161 Uiso 1 1 calc R U . . .
H41 H 0.760557 0.121363 0.533963 0.161 Uiso 1 1 calc R U . . .
C53 C 0.7739(5) 0.2361(5) 0.6254(4) 0.203(5) Uani 1 1 d . U . . .
H62 H 0.756510 0.266621 0.622667 0.304 Uiso 1 1 calc R U . . .
H63 H 0.794836 0.232893 0.651216 0.304 Uiso 1 1 calc R U . . .
H64 H 0.796814 0.233492 0.607162 0.304 Uiso 1 1 calc R U . . .
C54 C 0.7001(5) 0.1990(5) 0.6477(4) 0.211(6) Uani 1 1 d . U . . .
H65 H 0.682731 0.229630 0.645767 0.317 Uiso 1 1 calc R U . . .
H66 H 0.673644 0.174219 0.645281 0.317 Uiso 1 1 calc R U . . .
H67 H 0.724131 0.196412 0.672430 0.317 Uiso 1 1 calc R U . . .
C55 C 0.7760(4) 0.0707(3) 0.6011(3) 0.167(4) Uani 1 1 d . U . . .
H68 H 0.798862 0.065986 0.626022 0.251 Uiso 1 1 calc R U . . .
H69 H 0.740435 0.060405 0.601802 0.251 Uiso 1 1 calc R U . . .
H70 H 0.789243 0.052385 0.582065 0.251 Uiso 1 1 calc R U . . .
C56 C 0.8312(4) 0.1351(4) 0.5890(3) 0.182(5) Uani 1 1 d . U . . .
H71 H 0.854072 0.128971 0.613738 0.273 Uiso 1 1 calc R U . . .
H72 H 0.842529 0.116174 0.569575 0.273 Uiso 1 1 calc R U . . .
H73 H 0.833018 0.168371 0.582767 0.273 Uiso 1 1 calc R U . . .
C57 C 0.44744(15) 0.53844(12) 0.41540(11) 0.0412(8) Uani 1 1 d . . . . .
C58 C 0.48391(16) 0.57806(14) 0.41457(12) 0.0487(10) Uani 1 1 d . . . . .
C59 C 0.4931(2) 0.5948(2) 0.38096(15) 0.0818(18) Uani 1 1 d . . . . .
H16 H 0.474205 0.581814 0.357880 0.098 Uiso 1 1 calc R U . . .
C60 C 0.5282(2) 0.6291(2) 0.37962(17) 0.0878(19) Uani 1 1 d . . . . .
H17 H 0.533669 0.639697 0.355779 0.105 Uiso 1 1 calc R U . . .
C61 C 0.5559(2) 0.64867(19) 0.41214(17) 0.0765(15) Uani 1 1 d . . . . .
C62 C 0.5485(2) 0.63154(18) 0.44698(16) 0.0726(14) Uani 1 1 d . . . . .
H18 H 0.568676 0.643591 0.469972 0.087 Uiso 1 1 calc R U . . .
C63 C 0.51224(18) 0.59763(15) 0.44788(14) 0.0591(12) Uani 1 1 d . . . . .
H19 H 0.506189 0.587151 0.471597 0.071 Uiso 1 1 calc R U . . .
C64 C 0.5950(3) 0.6860(2) 0.41074(19) 0.094(2) Uani 1 1 d . U . . .
C65 C 0.5841(3) 0.7228(2) 0.3864(2) 0.121(3) Uani 1 1 d . U . . .
H27 H 0.550756 0.725668 0.369948 0.145 Uiso 1 1 calc R U . . .
C66 C 0.6229(3) 0.7563(2) 0.3861(2) 0.119(3) Uani 1 1 d . U . . .
H28 H 0.615026 0.782419 0.369600 0.143 Uiso 1 1 calc R U . . .
C67 C 0.6727(3) 0.7530(3) 0.4089(2) 0.116(3) Uani 1 1 d . U . . .
C68 C 0.6828(3) 0.7146(3) 0.4315(3) 0.160(4) Uani 1 1 d D U . . .
C69 C 0.6447(3) 0.6811(3) 0.4323(3) 0.150(4) Uani 1 1 d . U . . .
H29 H 0.653061 0.654331 0.447975 0.180 Uiso 1 1 calc R U . . .
C70 C 0.7097(3) 0.7925(2) 0.4094(2) 0.095(2) Uani 1 1 d . . . . .
C71 C 0.7184(3) 0.8115(2) 0.37673(18) 0.095(2) Uani 1 1 d . . . . .
H30 H 0.699747 0.800152 0.352945 0.114 Uiso 1 1 calc R U . . .
C72 C 0.7541(2) 0.8471(2) 0.37817(16) 0.0882(19) Uani 1 1 d . . . . .
H31 H 0.759745 0.860333 0.355188 0.106 Uiso 1 1 calc R U . . .
C73 C 0.7825(2) 0.86433(17) 0.41292(14) 0.0649(13) Uani 1 1 d . . . . .
C74 C 0.7718(2) 0.8459(2) 0.44571(17) 0.0846(18) Uani 1 1 d . . . . .
H32 H 0.790092 0.857396 0.469538 0.102 Uiso 1 1 calc R U . . .
C75 C 0.7350(3) 0.8110(3) 0.44453(19) 0.112(3) Uani 1 1 d . . . . .
H33 H 0.726722 0.799619 0.467337 0.135 Uiso 1 1 calc R U . . .
C76 C 0.82080(16) 0.90247(14) 0.41342(12) 0.0478(9) Uani 1 1 d . . . . .
N6 N 0.7796(4) 0.7067(4) 0.4217(3) 0.250(6) Uani 1 1 d D U . . .
H104 H 0.774034 0.725150 0.401779 0.300 Uiso 1 1 calc R U . . .
C79 C 0.9181(6) 0.6740(6) 0.4183(5) 0.291(8) Uani 1 1 d D U . . .
C80 C 0.8629(6) 0.6982(8) 0.4043(5) 0.311(9) Uani 1 1 d D U . . .
H42 H 0.842836 0.683452 0.380821 0.373 Uiso 1 1 calc R U . . .
H43 H 0.866266 0.732156 0.400070 0.373 Uiso 1 1 calc R U . . .
C81 C 0.8367(5) 0.6877(5) 0.4403(4) 0.205(5) Uani 1 1 d D U . . .
H99 H 0.838635 0.654496 0.449365 0.246 Uiso 1 1 calc R U . . .
C82 C 0.8616(4) 0.7201(7) 0.4657(4) 0.240(7) Uani 1 1 d D U . . .
H44 H 0.840115 0.725966 0.484795 0.287 Uiso 1 1 calc R U . . .
H45 H 0.864148 0.749823 0.452108 0.287 Uiso 1 1 calc R U . . .
C83 C 0.9174(6) 0.7050(4) 0.4864(4) 0.261(7) Uani 1 1 d D U . . .
C84 C 0.9295(6) 0.7532(7) 0.5042(5) 0.466(17) Uani 1 1 d D U . . .
H74 H 0.910592 0.757277 0.524728 0.699 Uiso 1 1 calc R U . . .
H75 H 0.967255 0.755824 0.514359 0.699 Uiso 1 1 calc R U . . .
H76 H 0.918572 0.777347 0.484887 0.699 Uiso 1 1 calc R U . . .
C85 C 0.9189(5) 0.6630(5) 0.5128(4) 0.298(11) Uani 1 1 d D U . . .
H77 H 0.899719 0.670588 0.532660 0.447 Uiso 1 1 calc R U . . .
H78 H 0.902522 0.636014 0.498224 0.447 Uiso 1 1 calc R U . . .
H79 H 0.955314 0.655602 0.524364 0.447 Uiso 1 1 calc R U . . .
C86 C 0.9382(6) 0.6981(7) 0.3864(5) 0.357(12) Uani 1 1 d D U . . .
H80 H 0.929915 0.731525 0.386311 0.535 Uiso 1 1 calc R U . . .
H81 H 0.976193 0.693941 0.390359 0.535 Uiso 1 1 calc R U . . .
H82 H 0.921352 0.684207 0.362057 0.535 Uiso 1 1 calc R U . . .
C87 C 0.9273(6) 0.6211(6) 0.4232(7) 0.476(18) Uani 1 1 d D U . . .
H83 H 0.912655 0.609904 0.444497 0.715 Uiso 1 1 calc R U . . .
H84 H 0.910141 0.604869 0.399956 0.715 Uiso 1 1 calc R U . . .
H85 H 0.964981 0.614604 0.428257 0.715 Uiso 1 1 calc R U . . .
C18B C 0.3889(9) 0.6620(9) 0.7328(6) 0.068(5) Uani 0.5 1 d . U P A 2
H100 H 0.421269 0.655581 0.752414 0.082 Uiso 0.5 1 calc R U P A 2
C19B C 0.3442(6) 0.6598(4) 0.7540(3) 0.095(4) Uani 0.5 1 d D U P A 2
H46 H 0.310878 0.663035 0.735192 0.115 Uiso 0.5 1 calc R U P A 2
H47 H 0.344317 0.628162 0.765296 0.115 Uiso 0.5 1 calc R U P A 2
C20B C 0.3440(7) 0.6943(5) 0.7843(4) 0.093(4) Uani 0.5 1 d . U P A 2
C21B C 0.4038(9) 0.7471(6) 0.7503(5) 0.118(5) Uani 0.5 1 d . U P A 2
C22B C 0.3967(8) 0.7076(6) 0.7185(4) 0.109(5) Uani 0.5 1 d D U P A 2
H48 H 0.366349 0.715591 0.698105 0.131 Uiso 0.5 1 calc R U P A 2
H49 H 0.428242 0.707008 0.707259 0.131 Uiso 0.5 1 calc R U P A 2
C25B C 0.3793(9) 0.6819(7) 0.8223(4) 0.106(6) Uani 0.5 1 d D U P A 2
H86 H 0.370415 0.650537 0.830072 0.159 Uiso 0.5 1 calc R U P A 2
H87 H 0.415977 0.682323 0.819794 0.159 Uiso 0.5 1 calc R U P A 2
H88 H 0.374286 0.704753 0.841469 0.159 Uiso 0.5 1 calc R U P A 2
C26B C 0.2895(6) 0.7038(7) 0.7880(5) 0.152(7) Uani 0.5 1 d D U P A 2
H89 H 0.273850 0.674972 0.795392 0.228 Uiso 0.5 1 calc R U P A 2
H90 H 0.289664 0.727766 0.807498 0.228 Uiso 0.5 1 calc R U P A 2
H91 H 0.269020 0.714917 0.763741 0.228 Uiso 0.5 1 calc R U P A 2
C24B C 0.3961(16) 0.7901(7) 0.7322(7) 0.232(16) Uani 0.5 1 d D U P A 2
H92 H 0.360634 0.791518 0.716577 0.347 Uiso 0.5 1 calc R U P A 2
H93 H 0.400612 0.815165 0.751181 0.347 Uiso 0.5 1 calc R U P A 2
H94 H 0.421702 0.794086 0.716054 0.347 Uiso 0.5 1 calc R U P A 2
C23B C 0.4580(8) 0.7387(9) 0.7764(6) 0.184(12) Uani 0.5 1 d D U P A 2
H95 H 0.458930 0.707439 0.787578 0.276 Uiso 0.5 1 calc R U P A 2
H96 H 0.485221 0.741214 0.761431 0.276 Uiso 0.5 1 calc R U P A 2
H97 H 0.464130 0.762293 0.796558 0.276 Uiso 0.5 1 calc R U P A 2
N1 N 0.39663(12) 0.48140(11) 0.50900(9) 0.0397(7) Uani 1 1 d . . . . .
N2 N 0.37553(12) 0.53296(10) 0.81587(9) 0.0395(7) Uani 1 1 d . . . . .
N3 N 0.38627(18) 0.62522(16) 0.70625(12) 0.0700(12) Uani 1 1 d . . . . .
H102 H 0.353598 0.615566 0.699997 0.004(15) Uiso 0.5 1 calc R . P A 1
H103 H 0.354576 0.617838 0.693885 0.17(9) Uiso 0.5 1 calc R . P A 2
N4 N 0.6890(3) 0.1877(3) 0.5106(2) 0.150(3) Uani 1 1 d . . . . .
H105 H 0.655242 0.186990 0.510414 0.181 Uiso 1 1 calc R U . . .
N5 N 0.7548(3) 0.1482(4) 0.6214(3) 0.161(3) Uani 1 1 d . U . . .
N7 N 0.9447(5) 0.6975(4) 0.4558(3) 0.221(5) Uani 1 1 d D U . . .
N8 N 0.3666(16) 0.7449(8) 0.7697(10) 0.118(8) Uani 0.5 1 d . U P A 1
N8B N 0.3568(16) 0.7367(12) 0.7745(9) 0.116(8) Uani 0.5 1 d . U P A 2
O1 O 0.47027(14) 0.61269(12) 0.70312(10) 0.0686(9) Uani 1 1 d . . . . .
O2 O 0.363(2) 0.7814(13) 0.7940(13) 0.165(13) Uani 0.5 1 d . U P A 1
O3 O 0.45215(11) 0.42352(10) 0.45093(8) 0.0503(7) Uani 1 1 d . . . . .
O4 O 0.43576(12) 0.42492(11) 0.38806(9) 0.0563(8) Uani 1 1 d . . . . .
O5 O 0.83183(11) 0.01184(10) 0.43168(8) 0.0499(7) Uani 1 1 d . . . . .
O6 O 0.81343(12) 0.01483(11) 0.36897(9) 0.0590(8) Uani 1 1 d . . . . .
O7 O 0.7541(3) 0.1972(2) 0.4760(2) 0.159(2) Uani 1 1 d . . . . .
O8 O 0.7794(3) 0.1378(4) 0.6583(3) 0.206(4) Uani 1 1 d . U . . .
O9 O 0.44260(11) 0.52365(9) 0.44724(8) 0.0452(6) Uani 1 1 d . . . . .
O10 O 0.42374(12) 0.52272(10) 0.38433(8) 0.0556(8) Uani 1 1 d . . . . .
O11 O 0.82706(12) 0.91768(10) 0.38218(8) 0.0562(8) Uani 1 1 d . . . . .
O12 O 0.84438(11) 0.91640(10) 0.44525(8) 0.0510(7) Uani 1 1 d . . . . .
O13 O 0.7510(4) 0.6652(4) 0.4705(3) 0.266(5) Uani 1 1 d D . . . .
O14 O 0.9984(4) 0.6969(4) 0.4590(4) 0.321(8) Uani 1 1 d . U . . .
O2B O 0.3457(19) 0.7712(12) 0.7927(13) 0.174(15) Uani 0.5 1 d . U P A 2
Zn1 Zn 0.39490(2) 0.47052(2) 0.45378(2) 0.03298(12) Uani 1 1 d . . . . .
Zn2 Zn 0.37352(2) 0.46923(2) 0.37154(2) 0.03323(12) Uani 1 1 d . . . . .
C77 C 0.7389(5) 0.6922(5) 0.4391(5) 0.224(6) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2601 0.5359 '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
N2 C1 C2 122.6(4) . . ?
C1 C2 C3 119.7(4) . . ?
C4 C3 C2 116.5(4) . . ?
C4 C3 C6 121.1(4) . . ?
C2 C3 C6 122.3(4) . . ?
C5 C4 C3 121.1(4) . . ?
N2 C5 C4 121.9(4) . . ?
C11 C6 C7 119.7(4) . . ?
C11 C6 C3 117.8(4) . . ?
C7 C6 C3 122.4(4) . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 C17 119.3(4) . . ?
C6 C7 C17 121.7(4) . . ?
C9 C8 C7 122.0(4) . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 C12 121.2(4) . . ?
C10 C9 C12 119.8(4) . . ?
C11 C10 C9 119.4(5) . . ?
C6 C11 C10 120.8(5) . . ?
C13 C12 C16 117.7(4) . . ?
C13 C12 C9 121.7(4) . . ?
C16 C12 C9 120.6(4) . . ?
C14 C13 C12 119.6(4) . . ?
N1 C14 C13 122.8(3) . . ?
N1 C15 C16 123.1(4) . . ?
C15 C16 C12 119.1(4) . . ?
O1 C17 N3 124.1(5) . . ?
O1 C17 C7 121.1(4) . . ?
N3 C17 C7 114.7(4) . . ?
N3 C18 C19 107.9(17) . . ?
N3 C18 C22 103.6(19) . . ?
C19 C18 C22 100.5(15) . . ?
C20 C19 C18 116.1(14) . . ?
N8 C20 C26 101(2) . . ?
N8 C20 C25 107(2) . . ?
C26 C20 C25 113.7(16) . . ?
N8 C20 C19 112.9(17) . . ?
C26 C20 C19 107.3(14) . . ?
C25 C20 C19 113.9(15) . . ?
N8 C21 C23 114(3) . . ?
N8 C21 C22 108.5(17) . . ?
C23 C21 C22 112.8(16) . . ?
N8 C21 C24 109(2) . . ?
C23 C21 C24 108.7(17) . . ?
C22 C21 C24 102.7(18) . . ?
C21 C22 C18 109.9(18) . . ?
O3 C27 O4 125.8(4) . . ?
O3 C27 C28 118.0(4) . . ?
O4 C27 C28 116.2(3) . . ?
C33 C28 C29 120.1(4) . . ?
C33 C28 C27 120.6(4) . . ?
C29 C28 C27 119.3(4) . . ?
C30 C29 C28 118.7(4) . . ?
C29 C30 C31 121.8(5) . . ?
C32 C31 C30 118.0(4) . . ?
C32 C31 C34 121.7(5) . . ?
C30 C31 C34 120.1(5) . . ?
C31 C32 C33 121.0(5) . . ?
C28 C33 C32 120.2(4) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C31 121.5(4) . . ?
C39 C34 C31 118.4(4) . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C40 120.4(4) . . ?
C36 C37 C40 119.5(4) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C47 124.2(5) . . ?
C39 C38 C47 115.3(5) . . ?
C38 C39 C34 120.0 . . ?
C41 C40 C45 115.9(5) . . ?
C41 C40 C37 121.2(5) . . ?
C45 C40 C37 122.7(5) . . ?
C42 C41 C40 122.4(5) . . ?
C43 C42 C41 120.4(5) . . ?
C42 C43 C44 118.5(4) . . ?
C42 C43 C46 121.6(4) . . ?
C44 C43 C46 119.9(4) . . ?
C45 C44 C43 120.0(5) . . ?
C44 C45 C40 122.4(5) . . ?
O5 C46 O6 124.4(4) . . ?
O5 C46 C43 117.2(4) . . ?
O6 C46 C43 118.4(4) . . ?
O7 C47 N4 121.7(10) . . ?
O7 C47 C38 122.9(9) . . ?
N4 C47 C38 115.3(8) . . ?
N4 C48 C52 113.1(8) . . ?
N4 C48 C49 107.7(8) . . ?
C52 C48 C49 106.8(9) . . ?
C50 C49 C48 116.9(9) . . ?
N5 C50 C54 107.7(11) . . ?
N5 C50 C49 107.3(10) . . ?
C54 C50 C49 116.2(10) . . ?
N5 C50 C53 110.4(9) . . ?
C54 C50 C53 105.1(10) . . ?
C49 C50 C53 110.1(10) . . ?
C52 C51 N5 110.1(9) . . ?
C52 C51 C56 108.6(9) . . ?
N5 C51 C56 113.7(9) . . ?
C52 C51 C55 112.2(9) . . ?
N5 C51 C55 106.1(9) . . ?
C56 C51 C55 106.0(9) . . ?
C51 C52 C48 116.5(9) . . ?
O10 C57 O9 125.2(3) . . ?
O10 C57 C58 117.2(3) . . ?
O9 C57 C58 117.6(4) . . ?
C59 C58 C63 117.7(4) . . ?
C59 C58 C57 121.0(4) . . ?
C63 C58 C57 121.2(4) . . ?
C60 C59 C58 122.0(5) . . ?
C59 C60 C61 120.7(5) . . ?
C60 C61 C62 118.7(4) . . ?
C60 C61 C64 120.7(5) . . ?
C62 C61 C64 120.5(5) . . ?
C63 C62 C61 119.9(5) . . ?
C62 C63 C58 120.9(5) . . ?
C65 C64 C69 119.3(5) . . ?
C65 C64 C61 121.6(6) . . ?
C69 C64 C61 118.9(6) . . ?
C64 C65 C66 118.7(6) . . ?
C67 C66 C65 122.7(6) . . ?
C68 C67 C66 116.9(6) . . ?
C68 C67 C70 124.1(7) . . ?
C66 C67 C70 118.8(6) . . ?
C67 C68 C69 121.2(7) . . ?
C67 C68 C77 119.4(8) . . ?
C69 C68 C77 111.3(9) . . ?
C64 C69 C68 121.2(7) . . ?
C71 C70 C75 120.0(5) . . ?
C71 C70 C67 121.2(6) . . ?
C75 C70 C67 118.8(6) . . ?
C70 C71 C72 119.8(6) . . ?
C71 C72 C73 121.4(5) . . ?
C74 C73 C72 118.0(4) . . ?
C74 C73 C76 122.0(4) . . ?
C72 C73 C76 120.0(4) . . ?
C73 C74 C75 121.0(5) . . ?
C74 C75 C70 119.6(5) . . ?
O11 C76 O12 125.8(4) . . ?
O11 C76 C73 117.5(4) . . ?
O12 C76 C73 116.7(4) . . ?
C77 N6 C81 116.2(11) . . ?
C86 C79 C87 117.5(16) . . ?
C86 C79 N7 107.6(11) . . ?
C87 C79 N7 107.3(11) . . ?
C86 C79 C80 89.8(10) . . ?
C87 C79 C80 125.2(16) . . ?
N7 C79 C80 107.7(15) . . ?
C79 C80 C81 99.9(13) . . ?
C82 C81 N6 108.8(12) . . ?
C82 C81 C80 101.0(13) . . ?
N6 C81 C80 96.5(10) . . ?
C81 C82 C83 113.7(14) . . ?
N7 C83 C84 111.2(9) . . ?
N7 C83 C85 114.0(9) . . ?
C84 C83 C85 118.1(15) . . ?
N7 C83 C82 103.6(13) . . ?
C84 C83 C82 92.6(10) . . ?
C85 C83 C82 114.7(13) . . ?
N3 C18B C22B 115.1(15) . . ?
N3 C18B C19B 112.0(15) . . ?
C22B C18B C19B 113.6(19) . . ?
C20B C19B C18B 117.8(15) . . ?
N8B C20B C19B 112.0(17) . . ?
N8B C20B C26B 99(2) . . ?
C19B C20B C26B 110.1(15) . . ?
N8B C20B C25B 108(2) . . ?
C19B C20B C25B 114.5(12) . . ?
C26B C20B C25B 111.9(13) . . ?
C24B C21B C23B 117(2) . . ?
C24B C21B C22B 107.8(15) . . ?
C23B C21B C22B 106.4(15) . . ?
C24B C21B N8B 111(2) . . ?
C23B C21B N8B 109.5(19) . . ?
C22B C21B N8B 105.2(17) . . ?
C18B C22B C21B 112.9(14) . . ?
C14 N1 C15 117.6(3) . . ?
C14 N1 Zn1 122.6(2) . . ?
C15 N1 Zn1 119.8(3) . . ?
C5 N2 C1 118.2(3) . . ?
C5 N2 Zn2 120.9(3) . 6_566 ?
C1 N2 Zn2 120.3(3) . 6_566 ?
C17 N3 C18B 129.1(11) . . ?
C17 N3 C18 118.2(11) . . ?
C47 N4 C48 121.8(9) . . ?
O8 N5 C50 113.3(10) . . ?
O8 N5 C51 115.8(9) . . ?
C50 N5 C51 125.6(9) . . ?
O14 N7 C83 126.1(12) . . ?
O14 N7 C79 109.4(10) . . ?
C83 N7 C79 122.0(13) . . ?
O2 N8 C21 120(3) . . ?
O2 N8 C20 109(3) . . ?
C21 N8 C20 130(2) . . ?
O2B N8B C20B 119(4) . . ?
O2B N8B C21B 114(3) . . ?
C20B N8B C21B 124(2) . . ?
C27 O3 Zn1 119.8(3) . . ?
C27 O4 Zn2 132.8(3) . . ?
C46 O5 Zn1 141.6(3) . 3_545 ?
C46 O6 Zn2 113.5(3) . 3_545 ?
C57 O9 Zn1 123.0(2) . . ?
C57 O10 Zn2 131.4(3) . . ?
C76 O11 Zn2 129.0(3) . 3 ?
C76 O12 Zn1 124.5(3) . 3 ?
N1 Zn1 O9 96.50(12) . . ?
N1 Zn1 O12 98.58(12) . 3_445 ?
O9 Zn1 O12 164.74(12) . 3_445 ?
N1 Zn1 O3 106.76(13) . . ?
O9 Zn1 O3 90.73(13) . . ?
O12 Zn1 O3 87.15(13) 3_445 . ?
N1 Zn1 O5 98.46(12) . 3_455 ?
O9 Zn1 O5 89.24(12) . 3_455 ?
O12 Zn1 O5 86.28(13) 3_445 3_455 ?
O3 Zn1 O5 154.61(12) . 3_455 ?
N1 Zn1 Zn2 167.44(10) . . ?
O9 Zn1 Zn2 83.20(8) . . ?
O12 Zn1 Zn2 81.58(8) 3_445 . ?
O3 Zn1 Zn2 85.79(8) . . ?
O5 Zn1 Zn2 68.99(8) 3_455 . ?
O11 Zn2 O10 155.98(12) 3_445 . ?
O11 Zn2 N2 108.12(12) 3_445 6_565 ?
O10 Zn2 N2 95.81(12) . 6_565 ?
O11 Zn2 O6 89.27(15) 3_445 3_455 ?
O10 Zn2 O6 89.06(15) . 3_455 ?
N2 Zn2 O6 98.90(12) 6_565 3_455 ?
O11 Zn2 O4 88.01(14) 3_445 . ?
O10 Zn2 O4 87.87(15) . . ?
N2 Zn2 O4 94.97(12) 6_565 . ?
O6 Zn2 O4 166.03(12) 3_455 . ?
O11 Zn2 Zn1 78.93(9) 3_445 . ?
O10 Zn2 Zn1 77.15(9) . . ?
N2 Zn2 Zn1 167.65(9) 6_565 . ?
O6 Zn2 Zn1 91.19(9) 3_455 . ?
O4 Zn2 Zn1 74.84(8) . . ?
O13 C77 N6 118.3(12) . . ?
O13 C77 C68 115.2(12) . . ?
N6 C77 C68 124.7(11) . . ?
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
C1 N2 1.340(5) . ?
C1 C2 1.359(6) . ?
C2 C3 1.396(6) . ?
C3 C4 1.379(6) . ?
C3 C6 1.481(6) . ?
C4 C5 1.356(6) . ?
C5 N2 1.337(5) . ?
C6 C11 1.381(7) . ?
C6 C7 1.407(6) . ?
C7 C8 1.384(6) . ?
C7 C17 1.502(6) . ?
C8 C9 1.372(7) . ?
C9 C10 1.413(6) . ?
C9 C12 1.467(6) . ?
C10 C11 1.394(7) . ?
C12 C13 1.392(5) . ?
C12 C16 1.401(6) . ?
C13 C14 1.368(5) . ?
C14 N1 1.342(5) . ?
C15 N1 1.352(5) . ?
C15 C16 1.363(6) . ?
C17 O1 1.210(6) . ?
C17 N3 1.334(6) . ?
C18 N3 1.49(3) . ?
C18 C19 1.52(3) . ?
C18 C22 1.70(3) . ?
C19 C20 1.504(17) . ?
C20 N8 1.45(3) . ?
C20 C26 1.49(3) . ?
C20 C25 1.50(3) . ?
C21 N8 1.40(4) . ?
C21 C23 1.49(3) . ?
C21 C22 1.52(2) . ?
C21 C24 1.58(3) . ?
C27 O3 1.245(5) . ?
C27 O4 1.247(5) . ?
C27 C28 1.500(5) . ?
C28 C33 1.370(6) . ?
C28 C29 1.403(6) . ?
C29 C30 1.392(6) . ?
C30 C31 1.397(7) . ?
C31 C32 1.382(7) . ?
C31 C34 1.475(5) . ?
C32 C33 1.401(7) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 C40 1.483(5) . ?
C38 C39 1.3900 . ?
C38 C47 1.425(11) . ?
C40 C41 1.379(7) . ?
C40 C45 1.401(8) . ?
C41 C42 1.378(6) . ?
C42 C43 1.367(6) . ?
C43 C44 1.396(6) . ?
C43 C46 1.478(5) . ?
C44 C45 1.359(7) . ?
C46 O5 1.249(5) . ?
C46 O6 1.254(5) . ?
C47 O7 1.297(10) . ?
C47 N4 1.363(11) . ?
C48 N4 1.421(10) . ?
C48 C52 1.509(11) . ?
C48 C49 1.539(12) . ?
C49 C50 1.504(13) . ?
C50 N5 1.467(13) . ?
C50 C54 1.470(13) . ?
C50 C53 1.647(15) . ?
C51 C52 1.455(11) . ?
C51 N5 1.516(12) . ?
C51 C56 1.516(12) . ?
C51 C55 1.527(12) . ?
C57 O10 1.246(5) . ?
C57 O9 1.254(5) . ?
C57 C58 1.484(5) . ?
C58 C59 1.369(6) . ?
C58 C63 1.390(6) . ?
C59 C60 1.350(6) . ?
C60 C61 1.363(8) . ?
C61 C62 1.399(8) . ?
C61 C64 1.485(6) . ?
C62 C63 1.359(6) . ?
C64 C65 1.362(9) . ?
C64 C69 1.373(9) . ?
C65 C66 1.395(7) . ?
C66 C67 1.388(10) . ?
C67 C68 1.360(10) . ?
C67 C70 1.485(7) . ?
C68 C69 1.384(8) . ?
C68 C77 1.569(13) . ?
C70 C71 1.359(8) . ?
C70 C75 1.404(9) . ?
C71 C72 1.375(7) . ?
C72 C73 1.406(7) . ?
C73 C74 1.375(7) . ?
C73 C76 1.476(5) . ?
C74 C75 1.381(7) . ?
C76 O11 1.249(5) . ?
C76 O12 1.249(5) . ?
N6 C77 1.404(14) . ?
N6 C81 1.597(15) . ?
C79 C86 1.523(12) . ?
C79 C87 1.536(12) . ?
C79 N7 1.540(19) . ?
C79 C80 1.58(2) . ?
C80 C81 1.617(17) . ?
C81 C82 1.367(16) . ?
C82 C83 1.553(17) . ?
C83 N7 1.449(15) . ?
C83 C84 1.524(12) . ?
C83 C85 1.526(12) . ?
C18B N3 1.41(2) . ?
C18B C22B 1.43(3) . ?
C18B C19B 1.53(2) . ?
C19B C20B 1.471(16) . ?
C20B N8B 1.32(3) . ?
C20B C26B 1.48(2) . ?
C20B C25B 1.53(2) . ?
C21B C24B 1.39(3) . ?
C21B C23B 1.55(3) . ?
C21B C22B 1.59(2) . ?
C21B N8B 1.67(4) . ?
N1 Zn1 2.007(3) . ?
N2 Zn2 2.020(3) 6_566 ?
N5 O8 1.385(10) . ?
N7 O14 1.385(12) . ?
N8 O2 1.38(4) . ?
N8B O2B 1.25(4) . ?
O3 Zn1 2.028(3) . ?
O4 Zn2 2.048(3) . ?
O5 Zn1 2.048(3) 3_545 ?
O6 Zn2 2.027(3) 3_545 ?
O9 Zn1 2.008(3) . ?
O10 Zn2 2.004(3) . ?
O11 Zn2 1.996(3) 3 ?
O12 Zn1 2.014(3) 3 ?
O13 C77 1.350(14) . ?
Zn1 Zn2 2.9019(13) . ?
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
N2 C1 C2 C3 -2.1(7) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C1 C2 C3 C6 -176.6(5) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C6 C3 C4 C5 177.1(5) . . . . ?
C3 C4 C5 N2 1.1(9) . . . . ?
C4 C3 C6 C11 -47.7(8) . . . . ?
C2 C3 C6 C11 130.8(6) . . . . ?
C4 C3 C6 C7 135.4(5) . . . . ?
C2 C3 C6 C7 -46.0(8) . . . . ?
C11 C6 C7 C8 1.5(8) . . . . ?
C3 C6 C7 C8 178.3(5) . . . . ?
C11 C6 C7 C17 179.0(5) . . . . ?
C3 C6 C7 C17 -4.2(8) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C17 C7 C8 C9 -176.1(5) . . . . ?
C7 C8 C9 C10 -3.8(8) . . . . ?
C7 C8 C9 C12 175.0(4) . . . . ?
C8 C9 C10 C11 3.1(9) . . . . ?
C12 C9 C10 C11 -175.8(5) . . . . ?
C7 C6 C11 C10 -2.1(9) . . . . ?
C3 C6 C11 C10 -179.0(6) . . . . ?
C9 C10 C11 C6 -0.2(10) . . . . ?
C8 C9 C12 C13 30.7(8) . . . . ?
C10 C9 C12 C13 -150.5(5) . . . . ?
C8 C9 C12 C16 -148.7(5) . . . . ?
C10 C9 C12 C16 30.1(8) . . . . ?
C16 C12 C13 C14 1.0(7) . . . . ?
C9 C12 C13 C14 -178.4(4) . . . . ?
C12 C13 C14 N1 -1.5(7) . . . . ?
N1 C15 C16 C12 -0.4(8) . . . . ?
C13 C12 C16 C15 -0.1(8) . . . . ?
C9 C12 C16 C15 179.3(5) . . . . ?
C8 C7 C17 O1 -66.5(6) . . . . ?
C6 C7 C17 O1 115.9(5) . . . . ?
C8 C7 C17 N3 115.6(5) . . . . ?
C6 C7 C17 N3 -61.9(6) . . . . ?
N3 C18 C19 C20 -166.2(15) . . . . ?
C22 C18 C19 C20 -58(2) . . . . ?
C18 C19 C20 N8 37(3) . . . . ?
C18 C19 C20 C26 -73(2) . . . . ?
C18 C19 C20 C25 160(2) . . . . ?
N8 C21 C22 C18 -52(3) . . . . ?
C23 C21 C22 C18 75(3) . . . . ?
C24 C21 C22 C18 -168.0(16) . . . . ?
N3 C18 C22 C21 178.7(15) . . . . ?
C19 C18 C22 C21 67(2) . . . . ?
O3 C27 C28 C33 11.6(6) . . . . ?
O4 C27 C28 C33 -168.9(4) . . . . ?
O3 C27 C28 C29 -171.5(4) . . . . ?
O4 C27 C28 C29 8.0(6) . . . . ?
C33 C28 C29 C30 -2.3(7) . . . . ?
C27 C28 C29 C30 -179.2(4) . . . . ?
C28 C29 C30 C31 1.6(8) . . . . ?
C29 C30 C31 C32 0.6(9) . . . . ?
C29 C30 C31 C34 175.7(5) . . . . ?
C30 C31 C32 C33 -2.3(10) . . . . ?
C34 C31 C32 C33 -177.3(6) . . . . ?
C29 C28 C33 C32 0.7(8) . . . . ?
C27 C28 C33 C32 177.6(5) . . . . ?
C31 C32 C33 C28 1.6(10) . . . . ?
C32 C31 C34 C35 150.1(6) . . . . ?
C30 C31 C34 C35 -24.8(7) . . . . ?
C32 C31 C34 C39 -33.3(8) . . . . ?
C30 C31 C34 C39 151.8(5) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C31 C34 C35 C36 176.6(5) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C40 -176.9(5) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C40 C37 C38 C39 176.8(5) . . . . ?
C36 C37 C38 C47 -171.8(8) . . . . ?
C40 C37 C38 C47 5.0(9) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C47 C38 C39 C34 172.5(7) . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C31 C34 C39 C38 -176.7(5) . . . . ?
C38 C37 C40 C41 -149.4(6) . . . . ?
C36 C37 C40 C41 27.5(8) . . . . ?
C38 C37 C40 C45 35.5(9) . . . . ?
C36 C37 C40 C45 -147.6(6) . . . . ?
C45 C40 C41 C42 -3.6(10) . . . . ?
C37 C40 C41 C42 -179.0(6) . . . . ?
C40 C41 C42 C43 -1.9(10) . . . . ?
C41 C42 C43 C44 6.5(9) . . . . ?
C41 C42 C43 C46 -172.9(5) . . . . ?
C42 C43 C44 C45 -5.6(10) . . . . ?
C46 C43 C44 C45 173.8(6) . . . . ?
C43 C44 C45 C40 0.1(11) . . . . ?
C41 C40 C45 C44 4.5(11) . . . . ?
C37 C40 C45 C44 179.8(6) . . . . ?
C42 C43 C46 O5 167.1(5) . . . . ?
C44 C43 C46 O5 -12.3(7) . . . . ?
C42 C43 C46 O6 -14.0(7) . . . . ?
C44 C43 C46 O6 166.7(5) . . . . ?
C37 C38 C47 O7 55.1(13) . . . . ?
C39 C38 C47 O7 -117.0(9) . . . . ?
C37 C38 C47 N4 -128.8(8) . . . . ?
C39 C38 C47 N4 59.0(10) . . . . ?
N4 C48 C49 C50 179.4(10) . . . . ?
C52 C48 C49 C50 57.7(13) . . . . ?
C48 C49 C50 N5 -46.2(14) . . . . ?
C48 C49 C50 C54 -166.7(10) . . . . ?
C48 C49 C50 C53 74.0(12) . . . . ?
N5 C51 C52 C48 44.4(12) . . . . ?
C56 C51 C52 C48 -80.7(12) . . . . ?
C55 C51 C52 C48 162.3(10) . . . . ?
N4 C48 C52 C51 -174.4(9) . . . . ?
C49 C48 C52 C51 -56.2(12) . . . . ?
O10 C57 C58 C59 -3.5(7) . . . . ?
O9 C57 C58 C59 177.0(5) . . . . ?
O10 C57 C58 C63 -179.6(4) . . . . ?
O9 C57 C58 C63 0.9(6) . . . . ?
C63 C58 C59 C60 -0.1(9) . . . . ?
C57 C58 C59 C60 -176.4(6) . . . . ?
C58 C59 C60 C61 -0.3(11) . . . . ?
C59 C60 C61 C62 1.9(10) . . . . ?
C59 C60 C61 C64 179.2(6) . . . . ?
C60 C61 C62 C63 -3.2(9) . . . . ?
C64 C61 C62 C63 179.5(6) . . . . ?
C61 C62 C63 C58 2.9(8) . . . . ?
C59 C58 C63 C62 -1.2(8) . . . . ?
C57 C58 C63 C62 175.0(5) . . . . ?
C60 C61 C64 C65 46.1(11) . . . . ?
C62 C61 C64 C65 -136.6(8) . . . . ?
C60 C61 C64 C69 -128.4(9) . . . . ?
C62 C61 C64 C69 48.8(11) . . . . ?
C69 C64 C65 C66 -4.4(14) . . . . ?
C61 C64 C65 C66 -179.0(7) . . . . ?
C64 C65 C66 C67 1.7(14) . . . . ?
C65 C66 C67 C68 1.3(15) . . . . ?
C65 C66 C67 C70 -174.1(8) . . . . ?
C66 C67 C68 C69 -1.5(17) . . . . ?
C70 C67 C68 C69 173.6(10) . . . . ?
C66 C67 C68 C77 144.5(11) . . . . ?
C70 C67 C68 C77 -40.3(16) . . . . ?
C65 C64 C69 C68 4.3(15) . . . . ?
C61 C64 C69 C68 179.0(9) . . . . ?
C67 C68 C69 C64 -1.3(18) . . . . ?
C77 C68 C69 C64 -149.8(11) . . . . ?
C68 C67 C70 C71 135.6(11) . . . . ?
C66 C67 C70 C71 -49.4(12) . . . . ?
C68 C67 C70 C75 -46.2(14) . . . . ?
C66 C67 C70 C75 128.9(9) . . . . ?
C75 C70 C71 C72 3.7(13) . . . . ?
C67 C70 C71 C72 -178.0(7) . . . . ?
C70 C71 C72 C73 0.4(12) . . . . ?
C71 C72 C73 C74 -2.9(10) . . . . ?
C71 C72 C73 C76 179.7(6) . . . . ?
C72 C73 C74 C75 1.1(10) . . . . ?
C76 C73 C74 C75 178.5(6) . . . . ?
C73 C74 C75 C70 3.0(12) . . . . ?
C71 C70 C75 C74 -5.5(13) . . . . ?
C67 C70 C75 C74 176.2(7) . . . . ?
C74 C73 C76 O11 -178.4(5) . . . . ?
C72 C73 C76 O11 -1.1(8) . . . . ?
C74 C73 C76 O12 2.1(8) . . . . ?
C72 C73 C76 O12 179.4(5) . . . . ?
C86 C79 C80 C81 -167.1(14) . . . . ?
C87 C79 C80 C81 69(2) . . . . ?
N7 C79 C80 C81 -58.6(14) . . . . ?
C77 N6 C81 C82 -93.9(17) . . . . ?
C77 N6 C81 C80 162.1(14) . . . . ?
C79 C80 C81 C82 76.5(18) . . . . ?
C79 C80 C81 N6 -172.8(14) . . . . ?
N6 C81 C82 C83 178.7(11) . . . . ?
C80 C81 C82 C83 -80.4(17) . . . . ?
C81 C82 C83 N7 58.6(16) . . . . ?
C81 C82 C83 C84 171.1(16) . . . . ?
C81 C82 C83 C85 -66.3(19) . . . . ?
N3 C18B C19B C20B 176.2(14) . . . . ?
C22B C18B C19B C20B -51(2) . . . . ?
C18B C19B C20B N8B 42(3) . . . . ?
C18B C19B C20B C26B 151.2(17) . . . . ?
C18B C19B C20B C25B -82(2) . . . . ?
N3 C18B C22B C21B -175.6(16) . . . . ?
C19B C18B C22B C21B 53(2) . . . . ?
C24B C21B C22B C18B -163(2) . . . . ?
C23B C21B C22B C18B 71(2) . . . . ?
N8B C21B C22B C18B -45(2) . . . . ?
C13 C14 N1 C15 1.0(6) . . . . ?
C13 C14 N1 Zn1 -179.3(3) . . . . ?
C16 C15 N1 C14 0.0(7) . . . . ?
C16 C15 N1 Zn1 -179.8(4) . . . . ?
C4 C5 N2 C1 -1.0(7) . . . . ?
C4 C5 N2 Zn2 -172.1(4) . . . 6_566 ?
C2 C1 N2 C5 1.5(6) . . . . ?
C2 C1 N2 Zn2 172.7(3) . . . 6_566 ?
O1 C17 N3 C18B -20.9(15) . . . . ?
C7 C17 N3 C18B 156.9(13) . . . . ?
O1 C17 N3 C18 -4.5(13) . . . . ?
C7 C17 N3 C18 173.3(12) . . . . ?
C22B C18B N3 C17 87(2) . . . . ?
C19B C18B N3 C17 -141.3(12) . . . . ?
C19 C18 N3 C17 -106.6(15) . . . . ?
C22 C18 N3 C17 147.3(11) . . . . ?
O7 C47 N4 C48 -2.7(16) . . . . ?
C38 C47 N4 C48 -178.7(8) . . . . ?
C52 C48 N4 C47 -87.5(13) . . . . ?
C49 C48 N4 C47 154.8(9) . . . . ?
C54 C50 N5 O8 -46.1(14) . . . . ?
C49 C50 N5 O8 -171.9(9) . . . . ?
C53 C50 N5 O8 68.1(12) . . . . ?
C54 C50 N5 C51 160.8(10) . . . . ?
C49 C50 N5 C51 35.0(15) . . . . ?
C53 C50 N5 C51 -85.0(13) . . . . ?
C52 C51 N5 O8 172.7(9) . . . . ?
C56 C51 N5 O8 -65.2(12) . . . . ?
C55 C51 N5 O8 51.0(12) . . . . ?
C52 C51 N5 C50 -34.8(14) . . . . ?
C56 C51 N5 C50 87.3(13) . . . . ?
C55 C51 N5 C50 -156.5(10) . . . . ?
C84 C83 N7 O14 61.8(18) . . . . ?
C85 C83 N7 O14 -74.6(15) . . . . ?
C82 C83 N7 O14 160.1(14) . . . . ?
C84 C83 N7 C79 -138.1(11) . . . . ?
C85 C83 N7 C79 85.4(18) . . . . ?
C82 C83 N7 C79 -39.9(13) . . . . ?
C86 C79 N7 O14 -53.6(14) . . . . ?
C87 C79 N7 O14 73.7(13) . . . . ?
C80 C79 N7 O14 -149.2(13) . . . . ?
C86 C79 N7 C83 143.4(11) . . . . ?
C87 C79 N7 C83 -89.3(16) . . . . ?
C80 C79 N7 C83 47.8(13) . . . . ?
C23 C21 N8 O2 68(4) . . . . ?
C22 C21 N8 O2 -165(3) . . . . ?
C24 C21 N8 O2 -53(4) . . . . ?
C23 C21 N8 C20 -97(4) . . . . ?
C22 C21 N8 C20 30(5) . . . . ?
C24 C21 N8 C20 141(3) . . . . ?
C26 C20 N8 O2 -72(3) . . . . ?
C25 C20 N8 O2 47(4) . . . . ?
C19 C20 N8 O2 174(3) . . . . ?
C26 C20 N8 C21 94(4) . . . . ?
C25 C20 N8 C21 -146(4) . . . . ?
C19 C20 N8 C21 -20(5) . . . . ?
C19B C20B N8B O2B 162(4) . . . . ?
C26B C20B N8B O2B 46(4) . . . . ?
C25B C20B N8B O2B -71(4) . . . . ?
C19B C20B N8B C21B -40(4) . . . . ?
C26B C20B N8B C21B -156(3) . . . . ?
C25B C20B N8B C21B 87(3) . . . . ?
C24B C21B N8B O2B -43(4) . . . . ?
C23B C21B N8B O2B 87(4) . . . . ?
C22B C21B N8B O2B -159(3) . . . . ?
C24B C21B N8B C20B 158(3) . . . . ?
C23B C21B N8B C20B -72(3) . . . . ?
C22B C21B N8B C20B 42(4) . . . . ?
O4 C27 O3 Zn1 10.3(5) . . . . ?
C28 C27 O3 Zn1 -170.2(3) . . . . ?
O3 C27 O4 Zn2 -14.3(6) . . . . ?
C28 C27 O4 Zn2 166.3(3) . . . . ?
O6 C46 O5 Zn1 9.4(8) . . . 3_545 ?
C43 C46 O5 Zn1 -171.7(3) . . . 3_545 ?
O5 C46 O6 Zn2 -4.7(6) . . . 3_545 ?
C43 C46 O6 Zn2 176.4(3) . . . 3_545 ?
O10 C57 O9 Zn1 0.3(6) . . . . ?
C58 C57 O9 Zn1 179.8(3) . . . . ?
O9 C57 O10 Zn2 -2.9(7) . . . . ?
C58 C57 O10 Zn2 177.6(3) . . . . ?
O12 C76 O11 Zn2 -2.0(7) . . . 3 ?
C73 C76 O11 Zn2 178.5(3) . . . 3 ?
O11 C76 O12 Zn1 4.7(6) . . . 3 ?
C73 C76 O12 Zn1 -175.9(3) . . . 3 ?
C81 N6 C77 O13 3(2) . . . . ?
C81 N6 C77 C68 166.2(12) . . . . ?
C67 C68 C77 O13 159.0(12) . . . . ?
C69 C68 C77 O13 -51.9(17) . . . . ?
C67 C68 C77 N6 -5(2) . . . . ?
C69 C68 C77 N6 144.0(14) . . . . ?
