#------------------------------------------------------------------------------
#$Date: 2022-09-05 05:27:55 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130647.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_7130647
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, +9.5[C H2 Cl2]'
_chemical_formula_sum            'C95.5 H106 Cl19 N8 O14 Zn2'
_chemical_formula_weight         2394.33
_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                 104.199(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.173(13)
_cell_length_b                   28.219(14)
_cell_length_c                   35.844(18)
_cell_measurement_reflns_used    5098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      3.53
_cell_volume                     25665(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku 1/4-chi goniometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4125
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            29390
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.330
_diffrn_reflns_theta_max         15.537
_diffrn_reflns_theta_min         0.626
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_description       block
_exptl_crystal_F_000             6648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         29390
_refine_ls_number_restraints     610
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3275
_refine_ls_wR_factor_ref         0.3471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17498
_reflns_number_total             29390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02772k2.cif
_cod_data_source_block           DT-PCP-DCM
_cod_original_cell_volume        25665(22)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C95.5 H106 N8 O14 Zn2 Cl19'
_cod_database_code               7130647
_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 0.6387(2) 1.0402(2) 0.47625(15) 0.0667(14) Uani 1 1 d . . . . .
H1 H 0.664038 1.060372 0.492143 0.080 Uiso 1 1 calc R U . . .
C2 C 0.6403(3) 1.0341(3) 0.43906(17) 0.084(2) Uani 1 1 d . . . . .
H2 H 0.667299 1.048529 0.429493 0.101 Uiso 1 1 calc R U . . .
C3 C 0.6020(2) 1.0063(2) 0.41500(14) 0.0680(14) Uani 1 1 d . . . . .
C4 C 0.5653(2) 0.9844(2) 0.43068(14) 0.0615(13) Uani 1 1 d . . . . .
H3 H 0.539233 0.964346 0.415419 0.074 Uiso 1 1 calc R U . . .
C5 C 0.56704(19) 0.9920(2) 0.46918(13) 0.0567(12) Uani 1 1 d . . . . .
H4 H 0.541399 0.977206 0.479994 0.068 Uiso 1 1 calc R U . . .
C6 C 0.6034(3) 0.9981(2) 0.37488(15) 0.0772(17) Uani 1 1 d . . . . .
C7 C 0.6225(4) 1.0337(3) 0.3544(2) 0.109(3) Uani 1 1 d . . . . .
H5 H 0.632187 1.063749 0.366009 0.131 Uiso 1 1 calc R U . . .
C8 C 0.6271(4) 1.0251(3) 0.31800(19) 0.112(3) Uani 1 1 d . . . . .
H6 H 0.641385 1.048880 0.304757 0.134 Uiso 1 1 calc R U . . .
C9 C 0.6114(3) 0.9828(3) 0.30013(16) 0.0823(18) Uani 1 1 d . . . . .
C10 C 0.5900(2) 0.9479(3) 0.31910(15) 0.0740(16) Uani 1 1 d . . . . .
C11 C 0.5862(3) 0.9567(3) 0.35610(16) 0.0827(19) Uani 1 1 d . . . . .
H7 H 0.571061 0.933180 0.369061 0.099 Uiso 1 1 calc R U . . .
C12 C 0.6676(2) 0.9819(3) 0.21303(16) 0.0781(17) Uani 1 1 d . . . . .
H8 H 0.699429 0.990516 0.206548 0.094 Uiso 1 1 calc R U . . .
C13 C 0.6643(3) 0.9861(3) 0.25087(17) 0.092(2) Uani 1 1 d . . . . .
H9 H 0.694091 0.996070 0.270232 0.111 Uiso 1 1 calc R U . . .
C14 C 0.6175(3) 0.9756(2) 0.26023(16) 0.0791(18) Uani 1 1 d . . . . .
C15 C 0.5766(2) 0.9592(2) 0.23154(15) 0.0651(14) Uani 1 1 d . . . . .
H10 H 0.544107 0.950432 0.237009 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5831(2) 0.9556(2) 0.19486(14) 0.0581(12) Uani 1 1 d . . . . .
H11 H 0.554323 0.944813 0.174983 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5743(3) 0.8992(3) 0.30202(16) 0.0815(18) Uani 1 1 d . . . . .
C18 C 0.6502(5) 0.8043(4) 0.2168(2) 0.213(6) Uani 1 1 d D U . . .
C19 C 0.6453(7) 0.8404(4) 0.2440(3) 0.215(6) Uani 1 1 d D U . . .
H33 H 0.638697 0.870592 0.229544 0.258 Uiso 1 1 calc R U . . .
H34 H 0.680247 0.843473 0.262316 0.258 Uiso 1 1 calc R U . . .
C20 C 0.6067(5) 0.8375(3) 0.2669(3) 0.147(4) Uani 1 1 d D U . . .
H82 H 0.571273 0.841180 0.248675 0.176 Uiso 1 1 calc R U . . .
C21 C 0.6083(8) 0.7923(5) 0.2823(4) 0.226(6) Uani 1 1 d D U . . .
H35 H 0.582278 0.789995 0.298107 0.272 Uiso 1 1 calc R U . . .
H36 H 0.643716 0.786420 0.299238 0.272 Uiso 1 1 calc R U . . .
C22 C 0.5952(7) 0.7517(4) 0.2482(4) 0.251(7) Uani 1 1 d D U . . .
C23 C 0.5975(9) 0.7058(5) 0.2682(5) 0.324(13) Uani 1 1 d D U . . .
H46 H 0.568882 0.704110 0.281432 0.486 Uiso 1 1 calc R U . . .
H47 H 0.593690 0.679967 0.249493 0.486 Uiso 1 1 calc R U . . .
H48 H 0.631458 0.702851 0.287145 0.486 Uiso 1 1 calc R U . . .
C24 C 0.5417(4) 0.7545(8) 0.2190(6) 0.376(16) Uani 1 1 d D U . . .
H91 H 0.546630 0.765605 0.194229 0.563 Uiso 1 1 calc R U . . .
H92 H 0.518823 0.776739 0.228352 0.563 Uiso 1 1 calc R U . . .
H93 H 0.525283 0.723084 0.215791 0.563 Uiso 1 1 calc R U . . .
C25 C 0.7083(4) 0.7986(6) 0.2142(4) 0.326(13) Uani 1 1 d D U . . .
H52 H 0.710336 0.773751 0.195460 0.490 Uiso 1 1 calc R U . . .
H53 H 0.720800 0.828614 0.205874 0.490 Uiso 1 1 calc R U . . .
H54 H 0.730439 0.789819 0.239444 0.490 Uiso 1 1 calc R U . . .
C26 C 0.6208(5) 0.8134(5) 0.1760(3) 0.187(6) Uani 1 1 d D U . . .
H55 H 0.626539 0.787006 0.159761 0.281 Uiso 1 1 calc R U . . .
H56 H 0.583108 0.816344 0.174670 0.281 Uiso 1 1 calc R U . . .
H57 H 0.633623 0.842846 0.167002 0.281 Uiso 1 1 calc R U . . .
C27 C 0.55591(18) 0.96131(16) 0.58515(14) 0.0482(10) Uani 1 1 d . . . . .
C28 C 0.5190(2) 0.92226(19) 0.58573(15) 0.0606(13) Uani 1 1 d . . . . .
C29 C 0.5115(3) 0.9055(3) 0.62046(18) 0.101(3) Uani 1 1 d . . . . .
H12 H 0.532035 0.918142 0.643943 0.122 Uiso 1 1 calc R U . . .
C30 C 0.4757(3) 0.8720(3) 0.6213(2) 0.114(3) Uani 1 1 d . . . . .
H13 H 0.470459 0.861820 0.645371 0.137 Uiso 1 1 calc R U . . .
C31 C 0.4461(3) 0.8519(3) 0.5875(2) 0.100(2) Uani 1 1 d . . . . .
C32 C 0.4544(2) 0.8668(2) 0.55337(19) 0.0769(17) Uani 1 1 d . . . . .
H14 H 0.434349 0.853601 0.529941 0.092 Uiso 1 1 calc R U . . .
C33 C 0.4913(2) 0.90051(19) 0.55273(16) 0.0642(13) Uani 1 1 d . . . . .
H15 H 0.498029 0.909230 0.528787 0.077 Uiso 1 1 calc R U . . .
C34 C 0.4072(2) 0.8148(2) 0.5900(2) 0.123(3) Uani 1 1 d G . . . .
C35 C 0.41907(18) 0.7762(2) 0.6147(2) 0.162(5) Uani 1 1 d G . . . .
H16 H 0.453946 0.771887 0.629945 0.195 Uiso 1 1 calc R U . . .
C36 C 0.3800(2) 0.7438(2) 0.6169(2) 0.154(5) Uani 1 1 d G . . . .
H17 H 0.388086 0.717339 0.633772 0.184 Uiso 1 1 calc R U . . .
C37 C 0.3289(2) 0.7500(2) 0.5946(2) 0.155(5) Uani 1 1 d G . . . .
C38 C 0.31703(18) 0.7887(2) 0.5699(2) 0.260(11) Uani 1 1 d DG . . . .
C39 C 0.3561(2) 0.8211(2) 0.5676(2) 0.171(6) Uani 1 1 d G . . . .
H18 H 0.348014 0.847485 0.550802 0.205 Uiso 1 1 calc R U . . .
C40 C 0.2905(3) 0.7086(3) 0.5907(3) 0.125(4) Uani 1 1 d . . . . .
C41 C 0.2849(4) 0.6912(3) 0.6245(2) 0.131(4) Uani 1 1 d . . . . .
H19 H 0.304843 0.703400 0.648351 0.157 Uiso 1 1 calc R U . . .
C42 C 0.2496(3) 0.6555(3) 0.6233(2) 0.103(3) Uani 1 1 d . . . . .
H20 H 0.245991 0.642147 0.646849 0.124 Uiso 1 1 calc R U . . .
C43 C 0.2189(3) 0.6378(2) 0.58945(17) 0.0776(17) Uani 1 1 d . . . . .
C44 C 0.2265(3) 0.6561(3) 0.5554(2) 0.106(3) Uani 1 1 d . . . . .
H21 H 0.206225 0.644584 0.531423 0.127 Uiso 1 1 calc R U . . .
C45 C 0.2628(3) 0.6904(3) 0.5562(2) 0.121(3) Uani 1 1 d . . . . .
H22 H 0.269094 0.701857 0.532853 0.145 Uiso 1 1 calc R U . . .
C46 C 0.17992(18) 0.60004(17) 0.58903(15) 0.0523(11) Uani 1 1 d . . . . .
C57 C 0.6971(2) 0.97467(18) 0.60143(15) 0.0557(11) Uani 1 1 d . . . . .
C58 C 0.7359(2) 0.9386(2) 0.59909(16) 0.0692(15) Uani 1 1 d . . . . .
C59 C 0.7609(3) 0.9115(3) 0.63082(17) 0.088(2) Uani 1 1 d . . . . .
H23 H 0.754338 0.918256 0.655193 0.105 Uiso 1 1 calc R U . . .
C60 C 0.7935(3) 0.8767(3) 0.6279(2) 0.095(2) Uani 1 1 d . . . . .
H24 H 0.809120 0.858836 0.650308 0.114 Uiso 1 1 calc R U . . .
C61 C 0.8061(3) 0.8648(3) 0.5929(2) 0.105(3) Uani 1 1 d . . . . .
C62 C 0.7829(3) 0.8947(3) 0.5608(2) 0.101(3) Uani 1 1 d . . . . .
H25 H 0.790923 0.889441 0.536650 0.121 Uiso 1 1 calc R U . . .
C63 C 0.7498(3) 0.9300(3) 0.56449(17) 0.091(2) Uani 1 1 d . . . . .
H26 H 0.735596 0.949681 0.542930 0.109 Uiso 1 1 calc R U . . .
C64 C 0.8426(3) 0.8269(2) 0.58943(16) 0.103(3) Uani 1 1 d G . . . .
C65 C 0.8829(3) 0.8156(3) 0.62131(15) 0.208(8) Uani 1 1 d G . . . .
H27 H 0.888039 0.833969 0.644123 0.249 Uiso 1 1 calc R U . . .
C66 C 0.9159(3) 0.7774(3) 0.61980(15) 0.230(9) Uani 1 1 d G . . . .
H28 H 0.943484 0.769626 0.641588 0.276 Uiso 1 1 calc R U . . .
C67 C 0.9084(2) 0.75044(19) 0.58642(16) 0.089(2) Uani 1 1 d G . . . .
C68 C 0.8680(3) 0.7618(2) 0.55454(14) 0.149(4) Uani 1 1 d G . . . .
H29 H 0.862959 0.743356 0.531727 0.179 Uiso 1 1 calc R U . . .
C69 C 0.8351(2) 0.8000(2) 0.55605(14) 0.145(4) Uani 1 1 d G U . . .
C70 C 0.9430(3) 0.7097(2) 0.5850(2) 0.0840(19) Uani 1 1 d . . . . .
C71 C 0.9632(3) 0.6819(3) 0.61658(18) 0.0828(19) Uani 1 1 d . . . . .
H37 H 0.954432 0.689126 0.640149 0.099 Uiso 1 1 calc R U . . .
C72 C 0.9946(2) 0.6454(2) 0.61534(16) 0.0691(14) Uani 1 1 d . . . . .
H30 H 1.008693 0.627726 0.638114 0.083 Uiso 1 1 calc R U . . .
C73 C 1.0071(2) 0.63243(19) 0.58121(15) 0.0583(12) Uani 1 1 d . . . . .
C74 C 0.9862(3) 0.6585(2) 0.54876(18) 0.0839(19) Uani 1 1 d . . . . .
H31 H 0.994549 0.650597 0.525175 0.101 Uiso 1 1 calc R U . . .
C75 C 0.9542(3) 0.6952(3) 0.5502(2) 0.099(2) Uani 1 1 d . . . . .
H32 H 0.938585 0.711789 0.527117 0.119 Uiso 1 1 calc R U . . .
C76 C 1.04368(19) 0.59109(18) 0.58070(14) 0.0540(11) Uani 1 1 d . . . . .
C77 C 0.7917(7) 0.8051(5) 0.5230(4) 0.192(6) Uani 1 1 d . U . . .
C78 C 0.7683(6) 0.8071(6) 0.3827(4) 0.200(6) Uani 1 1 d D U . . .
C79 C 0.8031(6) 0.7994(7) 0.4235(4) 0.215(6) Uani 1 1 d . U . . .
H38 H 0.837339 0.815688 0.426348 0.258 Uiso 1 1 calc R U . . .
H39 H 0.809970 0.765120 0.428285 0.258 Uiso 1 1 calc R U . . .
C80 C 0.7737(6) 0.8198(6) 0.4530(3) 0.199(6) Uani 1 1 d . U . . .
H83 H 0.741101 0.801072 0.452561 0.238 Uiso 1 1 calc R U . . .
C81 C 0.7599(6) 0.8735(6) 0.4452(4) 0.210(6) Uani 1 1 d . U . . .
H40 H 0.744693 0.886509 0.465718 0.252 Uiso 1 1 calc R U . . .
H41 H 0.792314 0.891615 0.445042 0.252 Uiso 1 1 calc R U . . .
C82 C 0.7196(4) 0.8783(5) 0.4055(4) 0.149(4) Uani 1 1 d D U . . .
C83 C 0.7258(6) 0.7700(6) 0.3694(5) 0.285(11) Uani 1 1 d D U . . .
H58 H 0.741599 0.738324 0.373133 0.427 Uiso 1 1 calc R U . . .
H59 H 0.699238 0.772849 0.384398 0.427 Uiso 1 1 calc R U . . .
H60 H 0.709002 0.774794 0.342064 0.427 Uiso 1 1 calc R U . . .
C84 C 0.8023(5) 0.8060(6) 0.3547(4) 0.217(7) Uani 1 1 d D U . . .
H61 H 0.820779 0.775553 0.356730 0.326 Uiso 1 1 calc R U . . .
H62 H 0.780254 0.809924 0.328538 0.326 Uiso 1 1 calc R U . . .
H63 H 0.828081 0.831791 0.360573 0.326 Uiso 1 1 calc R U . . .
C85 C 0.6646(5) 0.8641(5) 0.4055(4) 0.183(5) Uani 1 1 d D U . . .
H64 H 0.663639 0.830190 0.411091 0.274 Uiso 1 1 calc R U . . .
H65 H 0.652888 0.882183 0.425288 0.274 Uiso 1 1 calc R U . . .
H66 H 0.641134 0.870771 0.380248 0.274 Uiso 1 1 calc R U . . .
C86 C 0.7192(5) 0.9305(5) 0.3969(4) 0.199(6) Uani 1 1 d D U . . .
H67 H 0.754842 0.940830 0.396687 0.298 Uiso 1 1 calc R U . . .
H68 H 0.695302 0.936623 0.371670 0.298 Uiso 1 1 calc R U . . .
H69 H 0.707055 0.948035 0.416710 0.298 Uiso 1 1 calc R U . . .
N1 N 0.60317(15) 1.01913(14) 0.49127(11) 0.0485(8) Uani 1 1 d . . . . .
N2 N 0.62815(15) 0.96654(13) 0.18607(11) 0.0486(9) Uani 1 1 d . . . . .
N3 N 0.6129(3) 0.8758(2) 0.29275(16) 0.104(2) Uani 1 1 d . . . . .
H85 H 0.645292 0.884881 0.303633 0.125 Uiso 1 1 calc R U . . .
N4 N 0.6362(4) 0.7564(3) 0.2282(2) 0.182(4) Uani 1 1 d D U . . .
N5 N 0.2248(5) 0.7988(10) 0.5747(6) 0.436(11) Uani 1 1 d D U . A 1
H86 H 0.236278 0.785002 0.597203 0.523 Uiso 1 1 calc R U . A 1
O1 O 0.5291(3) 0.8860(2) 0.29653(15) 0.1094(18) Uani 1 1 d . . . . .
O2 O 0.6462(5) 0.7212(3) 0.2086(3) 0.226(5) Uani 1 1 d . U . . .
O3 O 0.55898(13) 0.97662(11) 0.55331(9) 0.0493(7) Uani 1 1 d . . . . .
O4 O 0.58173(15) 0.97706(13) 0.61680(10) 0.0627(10) Uani 1 1 d . . . . .
O5 O 0.17580(14) 0.58469(13) 0.62029(10) 0.0612(9) Uani 1 1 d . . . . .
O6 O 0.15372(13) 0.58604(12) 0.55625(10) 0.0565(8) Uani 1 1 d . . . . .
N7 N 0.8109(4) 0.8155(5) 0.4898(3) 0.195(5) Uani 1 1 d . U . . .
H87 H 0.844838 0.819258 0.491778 0.234 Uiso 1 1 calc R U . . .
N8 N 0.7440(6) 0.8526(6) 0.3769(3) 0.219(5) Uani 1 1 d . U . . .
O7 O 0.2557(9) 0.8379(11) 0.5227(8) 0.66(2) Uani 1 1 d D U . B 1
O9 O 0.66989(13) 0.99059(13) 0.57010(10) 0.0572(8) Uani 1 1 d . . . . .
O10 O 0.69171(15) 0.98672(14) 0.63421(10) 0.0629(9) Uani 1 1 d . . . . .
O11 O 1.06713(15) 0.57524(14) 0.61170(10) 0.0659(10) Uani 1 1 d . . . . .
O12 O 1.04689(13) 0.57742(12) 0.54801(9) 0.0549(8) Uani 1 1 d . . . . .
O13 O 0.7432(4) 0.7989(6) 0.5201(4) 0.272(8) Uani 1 1 d . U . . .
O14 O 0.7177(6) 0.8651(7) 0.3399(3) 0.310(8) Uani 1 1 d . U . . .
Zn1 Zn 0.60475(2) 1.03064(2) 0.54676(2) 0.04052(15) Uani 1 1 d . . . . .
Zn2 Zn 0.63070(2) 1.03178(2) 0.63024(2) 0.04153(15) Uani 1 1 d . . . . .
C47 C 0.2637(5) 0.8078(7) 0.5486(5) 0.466(14) Uani 1 1 d D U . . .
C48 C 0.0871(7) 0.8057(7) 0.5105(5) 0.442(11) Uani 1 1 d D U . . .
C49 C 0.1402(6) 0.7818(9) 0.5297(5) 0.424(12) Uani 1 1 d D U . . .
H42 H 0.133635 0.750254 0.539703 0.508 Uiso 1 1 calc R U . . .
H43 H 0.161047 0.777148 0.510313 0.508 Uiso 1 1 calc R U . . .
C50 C 0.1711(6) 0.8125(10) 0.5625(5) 0.434(11) Uani 1 1 d D U . . .
H84 H 0.167185 0.847072 0.556294 0.521 Uiso 1 1 calc R U . A 1
C51 C 0.1397(6) 0.7976(10) 0.5914(5) 0.463(12) Uani 1 1 d D U . . .
H44 H 0.136621 0.762645 0.591279 0.556 Uiso 1 1 calc R U . . .
H45 H 0.159004 0.807514 0.617539 0.556 Uiso 1 1 calc R U . . .
C52 C 0.0848(7) 0.8193(7) 0.5821(6) 0.415(11) Uani 1 1 d D U . . .
C53 C 0.0945(11) 0.8538(8) 0.4950(6) 0.483(11) Uani 1 1 d D U . . .
H70 H 0.114816 0.850915 0.475439 0.725 Uiso 1 1 calc R U . . .
H71 H 0.060065 0.867831 0.483350 0.725 Uiso 1 1 calc R U . . .
H72 H 0.113658 0.874120 0.515962 0.725 Uiso 1 1 calc R U . . .
C54 C 0.0551(9) 0.7770(10) 0.4777(6) 0.483(11) Uani 1 1 d D U . . .
H73 H 0.074623 0.773710 0.457749 0.725 Uiso 1 1 calc R U . . .
H74 H 0.048361 0.745579 0.487065 0.725 Uiso 1 1 calc R U . . .
H75 H 0.021535 0.793063 0.466921 0.725 Uiso 1 1 calc R U . . .
C55 C 0.0495(9) 0.7979(10) 0.6050(6) 0.483(11) Uani 1 1 d D U . . .
H76 H 0.050594 0.763311 0.603205 0.725 Uiso 1 1 calc R U . . .
H77 H 0.061636 0.807585 0.631967 0.725 Uiso 1 1 calc R U . . .
H78 H 0.013322 0.808998 0.594635 0.725 Uiso 1 1 calc R U . . .
C56 C 0.0810(11) 0.8723(7) 0.5863(6) 0.483(11) Uani 1 1 d D U . . .
H88 H 0.103489 0.888016 0.571832 0.725 Uiso 1 1 calc R U . . .
H89 H 0.044395 0.882392 0.576209 0.725 Uiso 1 1 calc R U . . .
H90 H 0.092709 0.880980 0.613541 0.725 Uiso 1 1 calc R U . . .
N6 N 0.0566(6) 0.8100(7) 0.5399(4) 0.406(10) Uani 1 1 d D U . . .
O8 O 0.0014(8) 0.8052(10) 0.5405(8) 0.464(14) Uani 1 1 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
N1 C1 C2 122.4(5) . . ?
C1 C2 C3 119.3(5) . . ?
C4 C3 C2 118.0(5) . . ?
C4 C3 C6 121.3(5) . . ?
C2 C3 C6 120.5(5) . . ?
C3 C4 C5 118.9(5) . . ?
N1 C5 C4 122.1(4) . . ?
C11 C6 C7 118.1(5) . . ?
C11 C6 C3 122.1(5) . . ?
C7 C6 C3 119.8(6) . . ?
C8 C7 C6 119.9(7) . . ?
C7 C8 C9 121.1(7) . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 C14 118.5(6) . . ?
C10 C9 C14 121.6(6) . . ?
C11 C10 C9 118.5(6) . . ?
C11 C10 C17 118.3(6) . . ?
C9 C10 C17 123.0(5) . . ?
C6 C11 C10 122.3(6) . . ?
N2 C12 C13 121.8(5) . . ?
C14 C13 C12 119.4(6) . . ?
C15 C14 C13 117.9(5) . . ?
C15 C14 C9 121.2(6) . . ?
C13 C14 C9 121.0(6) . . ?
C16 C15 C14 119.1(5) . . ?
N2 C16 C15 122.4(5) . . ?
O1 C17 N3 125.8(7) . . ?
O1 C17 C10 120.0(6) . . ?
N3 C17 C10 114.1(7) . . ?
C19 C18 N4 113.0(8) . . ?
C19 C18 C26 115.4(11) . . ?
N4 C18 C26 108.8(9) . . ?
C19 C18 C25 111.5(13) . . ?
N4 C18 C25 103.6(8) . . ?
C26 C18 C25 103.5(8) . . ?
C18 C19 C20 122.2(12) . . ?
C21 C20 N3 117.2(8) . . ?
C21 C20 C19 108.7(10) . . ?
N3 C20 C19 110.2(10) . . ?
C20 C21 C22 111.4(10) . . ?
N4 C22 C23 112.2(10) . . ?
N4 C22 C24 109.0(9) . . ?
C23 C22 C24 107.5(10) . . ?
N4 C22 C21 105.1(10) . . ?
C23 C22 C21 105.8(12) . . ?
C24 C22 C21 117.3(15) . . ?
O3 C27 O4 124.6(4) . . ?
O3 C27 C28 117.7(4) . . ?
O4 C27 C28 117.7(4) . . ?
C33 C28 C29 117.3(5) . . ?
C33 C28 C27 122.3(4) . . ?
C29 C28 C27 120.4(5) . . ?
C30 C29 C28 121.0(6) . . ?
C29 C30 C31 120.9(7) . . ?
C32 C31 C30 118.7(6) . . ?
C32 C31 C34 122.4(7) . . ?
C30 C31 C34 118.8(7) . . ?
C33 C32 C31 120.1(6) . . ?
C32 C33 C28 121.8(5) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C31 122.9(5) . . ?
C39 C34 C31 117.0(5) . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C40 118.3(5) . . ?
C38 C37 C40 120.2(5) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C47 109.6(8) . . ?
C37 C38 C47 129.4(8) . . ?
C38 C39 C34 120.0 . . ?
C41 C40 C45 121.6(6) . . ?
C41 C40 C37 114.3(7) . . ?
C45 C40 C37 124.1(7) . . ?
C40 C41 C42 117.5(7) . . ?
C41 C42 C43 122.9(7) . . ?
C42 C43 C44 117.6(6) . . ?
C42 C43 C46 121.7(5) . . ?
C44 C43 C46 120.7(6) . . ?
C45 C44 C43 120.0(7) . . ?
C44 C45 C40 120.1(7) . . ?
O5 C46 O6 125.8(4) . . ?
O5 C46 C43 117.4(5) . . ?
O6 C46 C43 116.7(4) . . ?
O9 C57 O10 124.5(5) . . ?
O9 C57 C58 116.7(5) . . ?
O10 C57 C58 118.8(5) . . ?
C59 C58 C63 117.2(5) . . ?
C59 C58 C57 122.1(5) . . ?
C63 C58 C57 120.7(5) . . ?
C60 C59 C58 121.8(6) . . ?
C59 C60 C61 122.7(6) . . ?
C60 C61 C62 115.5(6) . . ?
C60 C61 C64 123.2(6) . . ?
C62 C61 C64 121.2(6) . . ?
C63 C62 C61 120.6(6) . . ?
C62 C63 C58 122.0(6) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C61 118.6(5) . . ?
C69 C64 C61 121.2(5) . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 120.1(5) . . ?
C66 C67 C70 119.9(5) . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 C77 114.8(6) . . ?
C64 C69 C77 124.9(6) . . ?
C71 C70 C75 116.2(6) . . ?
C71 C70 C67 122.3(6) . . ?
C75 C70 C67 121.3(6) . . ?
C72 C71 C70 122.3(6) . . ?
C71 C72 C73 121.0(6) . . ?
C74 C73 C72 118.3(5) . . ?
C74 C73 C76 121.7(5) . . ?
C72 C73 C76 120.0(5) . . ?
C75 C74 C73 120.3(5) . . ?
C74 C75 C70 121.7(6) . . ?
O11 C76 O12 127.3(5) . . ?
O11 C76 C73 116.9(4) . . ?
O12 C76 C73 115.8(4) . . ?
O13 C77 C69 129.4(15) . . ?
O13 C77 N7 120.6(12) . . ?
C69 C77 N7 109.9(14) . . ?
N8 C78 C84 103.8(14) . . ?
N8 C78 C83 108.0(14) . . ?
C84 C78 C83 106.6(9) . . ?
N8 C78 C79 114.0(13) . . ?
C84 C78 C79 108.8(13) . . ?
C83 C78 C79 114.9(15) . . ?
C78 C79 C80 108.3(12) . . ?
N7 C80 C79 104.6(10) . . ?
N7 C80 C81 108.6(13) . . ?
C79 C80 C81 111.4(14) . . ?
C82 C81 C80 108.8(12) . . ?
C85 C82 C86 107.6(9) . . ?
C85 C82 N8 115.9(12) . . ?
C86 C82 N8 108.3(12) . . ?
C85 C82 C81 114.5(12) . . ?
C86 C82 C81 104.0(11) . . ?
N8 C82 C81 105.8(10) . . ?
C5 N1 C1 119.2(4) . . ?
C5 N1 Zn1 121.8(3) . . ?
C1 N1 Zn1 119.0(3) . . ?
C12 N2 C16 119.3(4) . . ?
C12 N2 Zn2 121.0(3) . 6_575 ?
C16 N2 Zn2 119.2(3) . 6_575 ?
C17 N3 C20 125.5(9) . . ?
O2 N4 C22 118.7(9) . . ?
O2 N4 C18 117.2(8) . . ?
C22 N4 C18 119.1(8) . . ?
C50 N5 C47 120.9(15) . . ?
C27 O3 Zn1 123.5(3) . . ?
C27 O4 Zn2 131.9(3) . . ?
C46 O5 Zn2 128.0(3) . 3_445 ?
C46 O6 Zn1 125.4(3) . 3_445 ?
C77 N7 C80 118.9(13) . . ?
O14 N8 C78 117.9(14) . . ?
O14 N8 C82 109.5(12) . . ?
C78 N8 C82 125.4(12) . . ?
C57 O9 Zn1 142.8(3) . . ?
C57 O10 Zn2 111.8(3) . . ?
C76 O11 Zn2 135.0(3) . 3_545 ?
C76 O12 Zn1 116.4(3) . 3_545 ?
O3 Zn1 O6 163.81(14) . 3 ?
O3 Zn1 N1 97.26(14) . . ?
O6 Zn1 N1 98.73(14) 3 . ?
O3 Zn1 O12 91.26(14) . 3_455 ?
O6 Zn1 O12 86.43(15) 3 3_455 ?
N1 Zn1 O12 107.15(15) . 3_455 ?
O3 Zn1 O9 89.66(14) . . ?
O6 Zn1 O9 85.82(15) 3 . ?
N1 Zn1 O9 97.37(15) . . ?
O12 Zn1 O9 155.13(13) 3_455 . ?
O3 Zn1 Zn2 83.24(9) . . ?
O6 Zn1 Zn2 80.65(10) 3 . ?
N1 Zn1 Zn2 165.27(12) . . ?
O12 Zn1 Zn2 87.54(9) 3_455 . ?
O9 Zn1 Zn2 67.89(9) . . ?
O5 Zn2 O4 156.18(14) 3 . ?
O5 Zn2 O10 89.51(17) 3 . ?
O4 Zn2 O10 88.83(17) . . ?
O5 Zn2 N2 109.00(14) 3 6_576 ?
O4 Zn2 N2 94.71(14) . 6_576 ?
O10 Zn2 N2 99.36(15) . 6_576 ?
O5 Zn2 O11 87.87(17) 3 3_455 ?
O4 Zn2 O11 87.84(18) . 3_455 ?
O10 Zn2 O11 165.54(14) . 3_455 ?
N2 Zn2 O11 94.94(15) 6_576 3_455 ?
O5 Zn2 Zn1 79.78(10) 3 . ?
O4 Zn2 Zn1 76.57(10) . . ?
O10 Zn2 Zn1 92.69(10) . . ?
N2 Zn2 Zn1 165.03(12) 6_576 . ?
O11 Zn2 Zn1 72.85(10) 3_455 . ?
O7 C47 C38 126.0(15) . . ?
O7 C47 N5 123.0(17) . . ?
C38 C47 N5 107.2(12) . . ?
N6 C48 C53 109.6(12) . . ?
N6 C48 C54 107.9(11) . . ?
C53 C48 C54 107.2(10) . . ?
N6 C48 C49 107.7(11) . . ?
C53 C48 C49 112.1(14) . . ?
C54 C48 C49 112.3(14) . . ?
C50 C49 C48 110.0(13) . . ?
N5 C50 C49 112.3(14) . . ?
N5 C50 C51 111.9(15) . . ?
C49 C50 C51 95.4(13) . . ?
C52 C51 C50 112.2(13) . . ?
C55 C52 C56 106.2(10) . . ?
C55 C52 C51 113.2(14) . . ?
C56 C52 C51 117.3(15) . . ?
C55 C52 N6 104.9(12) . . ?
C56 C52 N6 103.8(12) . . ?
C51 C52 N6 110.2(11) . . ?
O8 N6 C48 135.7(15) . . ?
O8 N6 C52 103.9(13) . . ?
C48 N6 C52 120.3(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 N1 1.325(6) . ?
C1 C2 1.355(7) . ?
C2 C3 1.392(8) . ?
C3 C4 1.372(7) . ?
C3 C6 1.467(7) . ?
C4 C5 1.386(6) . ?
C5 N1 1.319(6) . ?
C6 C11 1.370(9) . ?
C6 C7 1.405(9) . ?
C7 C8 1.362(9) . ?
C8 C9 1.370(10) . ?
C9 C10 1.389(9) . ?
C9 C14 1.492(7) . ?
C10 C11 1.377(7) . ?
C10 C17 1.520(10) . ?
C12 N2 1.303(7) . ?
C12 C13 1.385(8) . ?
C13 C14 1.380(9) . ?
C14 C15 1.371(8) . ?
C15 C16 1.370(6) . ?
C16 N2 1.331(6) . ?
C17 O1 1.212(8) . ?
C17 N3 1.315(9) . ?
C18 C19 1.438(13) . ?
C18 N4 1.484(14) . ?
C18 C26 1.499(8) . ?
C18 C25 1.555(9) . ?
C19 C20 1.451(14) . ?
C20 C21 1.386(14) . ?
C20 N3 1.408(10) . ?
C21 C22 1.650(16) . ?
C22 N4 1.435(16) . ?
C22 C23 1.475(9) . ?
C22 C24 1.531(9) . ?
C27 O3 1.241(5) . ?
C27 O4 1.251(6) . ?
C27 C28 1.469(6) . ?
C28 C33 1.372(7) . ?
C28 C29 1.390(7) . ?
C29 C30 1.336(8) . ?
C30 C31 1.389(10) . ?
C31 C32 1.361(9) . ?
C31 C34 1.478(6) . ?
C32 C33 1.360(7) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 C40 1.527(7) . ?
C38 C39 1.3900 . ?
C38 C47 1.516(9) . ?
C40 C41 1.350(11) . ?
C40 C45 1.370(11) . ?
C41 C42 1.360(9) . ?
C42 C43 1.373(8) . ?
C43 C44 1.385(8) . ?
C43 C46 1.473(7) . ?
C44 C45 1.349(9) . ?
C46 O5 1.230(6) . ?
C46 O6 1.269(6) . ?
C57 O9 1.257(6) . ?
C57 O10 1.264(6) . ?
C57 C58 1.453(7) . ?
C58 C59 1.393(8) . ?
C58 C63 1.397(8) . ?
C59 C60 1.323(9) . ?
C60 C61 1.413(9) . ?
C61 C62 1.435(10) . ?
C61 C64 1.461(7) . ?
C62 C63 1.349(9) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C70 1.470(7) . ?
C68 C69 1.3900 . ?
C69 C77 1.432(14) . ?
C70 C71 1.372(9) . ?
C70 C75 1.413(9) . ?
C71 C72 1.326(8) . ?
C72 C73 1.390(7) . ?
C73 C74 1.372(8) . ?
C73 C76 1.513(7) . ?
C74 C75 1.340(9) . ?
C76 O11 1.215(6) . ?
C76 O12 1.256(6) . ?
C77 O13 1.260(17) . ?
C77 N7 1.433(18) . ?
C78 N8 1.424(18) . ?
C78 C84 1.497(9) . ?
C78 C83 1.517(10) . ?
C78 C79 1.537(19) . ?
C79 C80 1.564(17) . ?
C80 N7 1.439(13) . ?
C80 C81 1.57(2) . ?
C81 C82 1.555(16) . ?
C82 C85 1.495(9) . ?
C82 C86 1.505(9) . ?
C82 N8 1.517(17) . ?
N1 Zn1 2.006(4) . ?
N2 Zn2 2.019(4) 6_575 ?
N4 O2 1.279(10) . ?
N5 C50 1.417(15) . ?
N5 C47 1.56(2) . ?
O3 Zn1 1.988(3) . ?
O4 Zn2 1.989(3) . ?
O5 Zn2 1.989(3) 3_445 ?
O6 Zn1 1.997(3) 3_445 ?
N8 O14 1.384(14) . ?
O7 C47 1.239(16) . ?
O9 Zn1 2.045(4) . ?
O10 Zn2 2.019(4) . ?
O11 Zn2 2.042(4) 3_545 ?
O12 Zn1 2.018(3) 3_545 ?
Zn1 Zn2 2.9013(16) . ?
C48 N6 1.47(2) . ?
C48 C53 1.497(10) . ?
C48 C54 1.501(10) . ?
C48 C49 1.548(16) . ?
C49 C50 1.526(16) . ?
C50 C51 1.530(17) . ?
C51 C52 1.521(16) . ?
C52 C55 1.502(9) . ?
C52 C56 1.510(10) . ?
C52 N6 1.54(2) . ?
N6 O8 1.46(2) . ?
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
N1 C1 C2 C3 2.9(11) . . . . ?
C1 C2 C3 C4 -3.1(11) . . . . ?
C1 C2 C3 C6 -178.5(7) . . . . ?
C2 C3 C4 C5 2.1(9) . . . . ?
C6 C3 C4 C5 177.5(6) . . . . ?
C3 C4 C5 N1 -0.9(9) . . . . ?
C4 C3 C6 C11 -27.8(11) . . . . ?
C2 C3 C6 C11 147.5(7) . . . . ?
C4 C3 C6 C7 151.4(7) . . . . ?
C2 C3 C6 C7 -33.3(11) . . . . ?
C11 C6 C7 C8 -4.9(13) . . . . ?
C3 C6 C7 C8 175.8(8) . . . . ?
C6 C7 C8 C9 2.7(15) . . . . ?
C7 C8 C9 C10 0.5(14) . . . . ?
C7 C8 C9 C14 -179.9(9) . . . . ?
C8 C9 C10 C11 -1.4(12) . . . . ?
C14 C9 C10 C11 179.1(7) . . . . ?
C8 C9 C10 C17 -176.7(8) . . . . ?
C14 C9 C10 C17 3.8(11) . . . . ?
C7 C6 C11 C10 4.1(12) . . . . ?
C3 C6 C11 C10 -176.7(7) . . . . ?
C9 C10 C11 C6 -1.0(11) . . . . ?
C17 C10 C11 C6 174.5(7) . . . . ?
N2 C12 C13 C14 -2.7(12) . . . . ?
C12 C13 C14 C15 3.1(12) . . . . ?
C12 C13 C14 C9 -175.8(7) . . . . ?
C8 C9 C14 C15 -130.5(8) . . . . ?
C10 C9 C14 C15 49.1(11) . . . . ?
C8 C9 C14 C13 48.3(12) . . . . ?
C10 C9 C14 C13 -132.1(8) . . . . ?
C13 C14 C15 C16 -2.4(10) . . . . ?
C9 C14 C15 C16 176.5(6) . . . . ?
C14 C15 C16 N2 1.3(9) . . . . ?
C11 C10 C17 O1 64.8(9) . . . . ?
C9 C10 C17 O1 -119.9(8) . . . . ?
C11 C10 C17 N3 -118.3(7) . . . . ?
C9 C10 C17 N3 57.0(9) . . . . ?
N4 C18 C19 C20 -30.8(18) . . . . ?
C26 C18 C19 C20 95.3(15) . . . . ?
C25 C18 C19 C20 -147.0(14) . . . . ?
C18 C19 C20 C21 46.4(19) . . . . ?
C18 C19 C20 N3 176.1(11) . . . . ?
N3 C20 C21 C22 174.9(12) . . . . ?
C19 C20 C21 C22 -59.4(19) . . . . ?
C20 C21 C22 N4 61.8(16) . . . . ?
C20 C21 C22 C23 -179.3(14) . . . . ?
C20 C21 C22 C24 -59(2) . . . . ?
O3 C27 C28 C33 4.7(8) . . . . ?
O4 C27 C28 C33 -175.9(5) . . . . ?
O3 C27 C28 C29 -176.1(6) . . . . ?
O4 C27 C28 C29 3.4(9) . . . . ?
C33 C28 C29 C30 -4.8(12) . . . . ?
C27 C28 C29 C30 175.9(8) . . . . ?
C28 C29 C30 C31 1.9(15) . . . . ?
C29 C30 C31 C32 0.4(15) . . . . ?
C29 C30 C31 C34 179.7(9) . . . . ?
C30 C31 C32 C33 0.4(13) . . . . ?
C34 C31 C32 C33 -178.9(7) . . . . ?
C31 C32 C33 C28 -3.6(11) . . . . ?
C29 C28 C33 C32 5.7(10) . . . . ?
C27 C28 C33 C32 -175.1(6) . . . . ?
C32 C31 C34 C35 130.7(8) . . . . ?
C30 C31 C34 C35 -48.6(11) . . . . ?
C32 C31 C34 C39 -52.4(10) . . . . ?
C30 C31 C34 C39 128.3(8) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C31 C34 C35 C36 176.9(8) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C40 166.1(8) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C40 C37 C38 C39 -165.8(9) . . . . ?
C36 C37 C38 C47 -167.5(8) . . . . ?
C40 C37 C38 C47 26.7(11) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C47 C38 C39 C34 169.8(7) . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C31 C34 C39 C38 -177.0(8) . . . . ?
C36 C37 C40 C41 55.1(12) . . . . ?
C38 C37 C40 C41 -138.8(9) . . . . ?
C36 C37 C40 C45 -126.0(10) . . . . ?
C38 C37 C40 C45 40.1(14) . . . . ?
C45 C40 C41 C42 -1.6(18) . . . . ?
C37 C40 C41 C42 177.3(9) . . . . ?
C40 C41 C42 C43 -2.0(17) . . . . ?
C41 C42 C43 C44 3.0(14) . . . . ?
C41 C42 C43 C46 -178.2(8) . . . . ?
C42 C43 C44 C45 -0.5(14) . . . . ?
C46 C43 C44 C45 -179.3(8) . . . . ?
C43 C44 C45 C40 -2.9(16) . . . . ?
C41 C40 C45 C44 4.0(19) . . . . ?
C37 C40 C45 C44 -174.8(9) . . . . ?
C42 C43 C46 O5 -0.1(10) . . . . ?
C44 C43 C46 O5 178.6(7) . . . . ?
C42 C43 C46 O6 -179.7(7) . . . . ?
C44 C43 C46 O6 -1.0(10) . . . . ?
O9 C57 C58 C59 -166.8(6) . . . . ?
O10 C57 C58 C59 10.8(9) . . . . ?
O9 C57 C58 C63 13.5(9) . . . . ?
O10 C57 C58 C63 -168.8(6) . . . . ?
C63 C58 C59 C60 -4.9(12) . . . . ?
C57 C58 C59 C60 175.4(7) . . . . ?
C58 C59 C60 C61 1.1(14) . . . . ?
C59 C60 C61 C62 2.7(14) . . . . ?
C59 C60 C61 C64 179.1(8) . . . . ?
C60 C61 C62 C63 -2.6(14) . . . . ?
C64 C61 C62 C63 -179.1(8) . . . . ?
C61 C62 C63 C58 -1.3(14) . . . . ?
C59 C58 C63 C62 5.0(12) . . . . ?
C57 C58 C63 C62 -175.3(7) . . . . ?
C60 C61 C64 C65 -28.8(12) . . . . ?
C62 C61 C64 C65 147.4(8) . . . . ?
C60 C61 C64 C69 146.3(8) . . . . ?
C62 C61 C64 C69 -37.5(12) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C61 C64 C65 C66 175.2(7) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 -179.4(6) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C70 C67 C68 C69 179.4(6) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C67 C68 C69 C77 -173.7(11) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C61 C64 C69 C68 -175.1(7) . . . . ?
C65 C64 C69 C77 173.1(12) . . . . ?
C61 C64 C69 C77 -2.0(13) . . . . ?
C68 C67 C70 C71 -145.5(7) . . . . ?
C66 C67 C70 C71 33.8(10) . . . . ?
C68 C67 C70 C75 30.0(10) . . . . ?
C66 C67 C70 C75 -150.6(7) . . . . ?
C75 C70 C71 C72 4.6(12) . . . . ?
C67 C70 C71 C72 -179.7(7) . . . . ?
C70 C71 C72 C73 -2.2(11) . . . . ?
C71 C72 C73 C74 0.1(10) . . . . ?
C71 C72 C73 C76 178.9(6) . . . . ?
C72 C73 C74 C75 -0.8(11) . . . . ?
C76 C73 C74 C75 -179.5(7) . . . . ?
C73 C74 C75 C70 3.4(13) . . . . ?
C71 C70 C75 C74 -5.2(13) . . . . ?
C67 C70 C75 C74 179.0(8) . . . . ?
C74 C73 C76 O11 167.8(6) . . . . ?
C72 C73 C76 O11 -10.9(8) . . . . ?
C74 C73 C76 O12 -11.2(8) . . . . ?
C72 C73 C76 O12 170.0(5) . . . . ?
C68 C69 C77 O13 110.4(14) . . . . ?
C64 C69 C77 O13 -63.0(18) . . . . ?
C68 C69 C77 N7 -64.9(12) . . . . ?
C64 C69 C77 N7 121.7(10) . . . . ?
N8 C78 C79 C80 43(2) . . . . ?
C84 C78 C79 C80 157.9(14) . . . . ?
C83 C78 C79 C80 -82.7(18) . . . . ?
C78 C79 C80 N7 -174.4(14) . . . . ?
C78 C79 C80 C81 -57.2(19) . . . . ?
N7 C80 C81 C82 -179.9(11) . . . . ?
C79 C80 C81 C82 65.4(17) . . . . ?
C80 C81 C82 C85 75.7(15) . . . . ?
C80 C81 C82 C86 -167.2(13) . . . . ?
C80 C81 C82 N8 -53.2(16) . . . . ?
C4 C5 N1 C1 0.6(8) . . . . ?
C4 C5 N1 Zn1 179.1(4) . . . . ?
C2 C1 N1 C5 -1.7(9) . . . . ?
C2 C1 N1 Zn1 179.8(6) . . . . ?
C13 C12 N2 C16 1.6(10) . . . . ?
C13 C12 N2 Zn2 172.6(6) . . . 6_575 ?
C15 C16 N2 C12 -0.9(8) . . . . ?
C15 C16 N2 Zn2 -172.0(4) . . . 6_575 ?
O1 C17 N3 C20 16.5(12) . . . . ?
C10 C17 N3 C20 -160.2(7) . . . . ?
C21 C20 N3 C17 -93.6(15) . . . . ?
C19 C20 N3 C17 141.5(10) . . . . ?
C23 C22 N4 O2 44.1(15) . . . . ?
C24 C22 N4 O2 -74.9(14) . . . . ?
C21 C22 N4 O2 158.6(11) . . . . ?
C23 C22 N4 C18 -161.4(12) . . . . ?
C24 C22 N4 C18 79.6(13) . . . . ?
C21 C22 N4 C18 -46.9(13) . . . . ?
C19 C18 N4 O2 -170.9(13) . . . . ?
C26 C18 N4 O2 59.6(13) . . . . ?
C25 C18 N4 O2 -50.1(13) . . . . ?
C19 C18 N4 C22 34.2(14) . . . . ?
C26 C18 N4 C22 -95.3(11) . . . . ?
C25 C18 N4 C22 155.0(9) . . . . ?
O4 C27 O3 Zn1 -1.6(7) . . . . ?
C28 C27 O3 Zn1 177.8(3) . . . . ?
O3 C27 O4 Zn2 5.2(8) . . . . ?
C28 C27 O4 Zn2 -174.2(4) . . . . ?
O6 C46 O5 Zn2 3.4(8) . . . 3_445 ?
C43 C46 O5 Zn2 -176.1(4) . . . 3_445 ?
O5 C46 O6 Zn1 -7.2(7) . . . 3_445 ?
C43 C46 O6 Zn1 172.4(4) . . . 3_445 ?
O13 C77 N7 C80 1.3(19) . . . . ?
C69 C77 N7 C80 177.1(11) . . . . ?
C79 C80 N7 C77 -145.2(13) . . . . ?
C81 C80 N7 C77 95.7(17) . . . . ?
C84 C78 N8 O14 53.2(19) . . . . ?
C83 C78 N8 O14 -59.7(18) . . . . ?
C79 C78 N8 O14 171.4(15) . . . . ?
C84 C78 N8 C82 -159.6(13) . . . . ?
C83 C78 N8 C82 87.6(17) . . . . ?
C79 C78 N8 C82 -41(2) . . . . ?
C85 C82 N8 O14 67.2(18) . . . . ?
C86 C82 N8 O14 -53.8(17) . . . . ?
C81 C82 N8 O14 -164.8(15) . . . . ?
C85 C82 N8 C78 -82.3(18) . . . . ?
C86 C82 N8 C78 156.7(14) . . . . ?
C81 C82 N8 C78 46(2) . . . . ?
O10 C57 O9 Zn1 -9.4(9) . . . . ?
C58 C57 O9 Zn1 168.1(4) . . . . ?
O9 C57 O10 Zn2 3.6(7) . . . . ?
C58 C57 O10 Zn2 -173.9(4) . . . . ?
O12 C76 O11 Zn2 14.6(9) . . . 3_545 ?
C73 C76 O11 Zn2 -164.4(4) . . . 3_545 ?
O11 C76 O12 Zn1 -9.6(7) . . . 3_545 ?
C73 C76 O12 Zn1 169.3(3) . . . 3_545 ?
C39 C38 C47 O7 23(2) . . . . ?
C37 C38 C47 O7 -168(2) . . . . ?
C39 C38 C47 N5 -135.4(13) . . . . ?
C37 C38 C47 N5 33.1(15) . . . . ?
C50 N5 C47 O7 21(3) . . . . ?
C50 N5 C47 C38 -179.5(18) . . . . ?
N6 C48 C49 C50 -61.7(16) . . . . ?
C53 C48 C49 C50 58.9(19) . . . . ?
C54 C48 C49 C50 179.6(18) . . . . ?
C47 N5 C50 C49 71(3) . . . . ?
C47 N5 C50 C51 177(2) . . . . ?
C48 C49 C50 N5 -165.1(17) . . . . ?
C48 C49 C50 C51 78.5(19) . . . . ?
N5 C50 C51 C52 170.3(18) . . . . ?
C49 C50 C51 C52 -73(2) . . . . ?
C50 C51 C52 C55 168.6(19) . . . . ?
C50 C51 C52 C56 -67(2) . . . . ?
C50 C51 C52 N6 51.4(18) . . . . ?
C53 C48 N6 O8 96(3) . . . . ?
C54 C48 N6 O8 -20(3) . . . . ?
C49 C48 N6 O8 -142(3) . . . . ?
C53 C48 N6 C52 -87.7(17) . . . . ?
C54 C48 N6 C52 155.8(14) . . . . ?
C49 C48 N6 C52 34.4(15) . . . . ?
C55 C52 N6 O8 25(2) . . . . ?
C56 C52 N6 O8 -87(2) . . . . ?
C51 C52 N6 O8 147.0(19) . . . . ?
C55 C52 N6 C48 -152.5(13) . . . . ?
C56 C52 N6 C48 96.2(15) . . . . ?
C51 C52 N6 C48 -30.2(15) . . . . ?
