#------------------------------------------------------------------------------
#$Date: 2022-09-05 05:27:55 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130648.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_7130648
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, +5[C7H8]'
_chemical_formula_sum            'C121 H127 N8 O14 Zn2'
_chemical_formula_weight         2048.17
_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                 103.038(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.1988(9)
_cell_length_b                   28.6120(9)
_cell_length_c                   36.1248(10)
_cell_measurement_reflns_used    17083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9800
_cell_measurement_theta_min      2.8230
_cell_volume                     26381.1(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            75159
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.873
_diffrn_reflns_theta_min         2.598
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.799
_exptl_crystal_description       block
_exptl_crystal_F_000             6648
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         25815
_refine_ls_number_restraints     797
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0934
_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)+(0.1991P)²+8.1132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2933
_refine_ls_wR_factor_ref         0.3228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14958
_reflns_number_total             25815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02772k2.cif
_cod_data_source_block           DT-PCP-toluene
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7130648
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.774
_oxdiff_exptl_absorpt_empirical_full_max 1.490
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.4451(3) 0.1501(2) 0.5873(2) 0.081(2) Uani 1 1 d . . . . .
C2 C 0.5071(3) 0.0942(2) 0.61928(17) 0.078(2) Uani 1 1 d . . . . .
H23 H 0.525801 0.081010 0.641831 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4517(2) 0.1333(2) 0.55290(19) 0.0672(18) Uani 1 1 d . . . . .
H24 H 0.432372 0.145925 0.530363 0.081 Uiso 1 1 calc R U . . .
C4 C 0.4727(3) 0.1296(3) 0.6208(2) 0.098(3) Uani 1 1 d . . . . .
H25 H 0.467707 0.139952 0.644082 0.117 Uiso 1 1 calc R U . . .
C5 C 0.4869(2) 0.09775(18) 0.55176(16) 0.0507(14) Uani 1 1 d . . . . .
H26 H 0.491989 0.087208 0.528500 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5149(2) 0.07763(18) 0.58536(14) 0.0468(13) Uani 1 1 d . . . . .
C7 C 0.55143(19) 0.03755(16) 0.58458(14) 0.0375(11) Uani 1 1 d . . . . .
C8 C 0.1376(2) 0.4604(2) 0.47519(15) 0.0561(16) Uani 1 1 d . . . . .
H12 H 0.162562 0.441012 0.489999 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1384(2) 0.4662(2) 0.43780(16) 0.0655(19) Uani 1 1 d . . . . .
H13 H 0.163359 0.450689 0.427758 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1022(2) 0.4951(2) 0.41474(15) 0.0571(15) Uani 1 1 d . . . . .
C11 C 0.06641(19) 0.51674(19) 0.43192(13) 0.0442(13) Uani 1 1 d . . . . .
H14 H 0.041098 0.536320 0.417657 0.053 Uiso 1 1 calc R U . . .
C12 C 0.06761(18) 0.50987(19) 0.46925(13) 0.0410(12) Uani 1 1 d . . . . .
H15 H 0.043346 0.525320 0.480084 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1027(2) 0.5025(2) 0.37497(15) 0.0611(17) Uani 1 1 d . . . . .
C14 C 0.0868(2) 0.5438(2) 0.35642(15) 0.0585(16) Uani 1 1 d . . . . .
H16 H 0.072637 0.566839 0.369252 0.070 Uiso 1 1 calc R U . . .
C15 C 0.0910(2) 0.5527(2) 0.31986(14) 0.0553(15) Uani 1 1 d . . . . .
C16 C 0.1112(3) 0.5188(2) 0.29985(15) 0.0628(17) Uani 1 1 d . . . . .
C17 C 0.1248(3) 0.4751(3) 0.31688(17) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.136201 0.451058 0.303372 0.102 Uiso 1 1 calc R U . . .
C18 C 0.1210(3) 0.4683(2) 0.35389(17) 0.082(2) Uani 1 1 d . . . . .
H18 H 0.131073 0.439633 0.365288 0.098 Uiso 1 1 calc R U . . .
C19 C 0.1159(2) 0.5250(2) 0.26000(14) 0.0555(16) Uani 1 1 d . . . . .
C20 C 0.0753(2) 0.5433(2) 0.23190(14) 0.0495(14) Uani 1 1 d . . . . .
H19 H 0.044292 0.553080 0.237920 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0815(2) 0.54648(19) 0.19567(14) 0.0443(12) Uani 1 1 d . . . . .
H20 H 0.054064 0.558802 0.177338 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1644(2) 0.5163(2) 0.21212(15) 0.0597(16) Uani 1 1 d . . . . .
H21 H 0.194934 0.506695 0.205323 0.072 Uiso 1 1 calc R U . . .
C23 C 0.1617(3) 0.5129(3) 0.24892(16) 0.076(2) Uani 1 1 d . . . . .
H22 H 0.190614 0.502416 0.266945 0.091 Uiso 1 1 calc R U . . .
C24 C 0.0762(3) 0.6017(2) 0.30298(14) 0.0674(18) Uani 1 1 d . U . . .
C25 C 0.1089(4) 0.6636(3) 0.2686(2) 0.106(3) Uani 1 1 d D U . . .
H34 H 0.072931 0.666077 0.253496 0.127 Uiso 1 1 calc R U . . .
C26 C 0.1475(5) 0.6586(3) 0.2441(3) 0.186(5) Uani 1 1 d D U . . .
H80 H 0.140525 0.629239 0.230449 0.223 Uiso 1 1 calc R U . . .
H81 H 0.182227 0.656324 0.260529 0.223 Uiso 1 1 calc R U . . .
C27 C 0.1486(5) 0.6968(3) 0.2153(2) 0.187(5) Uani 1 1 d D U . . .
C28 C 0.1212(7) 0.7517(3) 0.2619(4) 0.251(7) Uani 1 1 d D U . . .
C29 C 0.1274(7) 0.7085(3) 0.2881(3) 0.225(6) Uani 1 1 d D U . . .
H82 H 0.164069 0.705196 0.300500 0.270 Uiso 1 1 calc R U . . .
H83 H 0.108146 0.713984 0.307662 0.270 Uiso 1 1 calc R U . . .
C30 C 0.2090(5) 0.6959(7) 0.2084(4) 0.325(12) Uani 1 1 d D U . . .
H44 H 0.216183 0.665662 0.199339 0.487 Uiso 1 1 calc R U . . .
H45 H 0.212343 0.719235 0.190026 0.487 Uiso 1 1 calc R U . . .
H46 H 0.233447 0.702370 0.231981 0.487 Uiso 1 1 calc R U . . .
C31 C 0.1165(5) 0.6872(5) 0.1746(3) 0.199(6) Uani 1 1 d D U . . .
H47 H 0.123697 0.656076 0.167112 0.298 Uiso 1 1 calc R U . . .
H48 H 0.079839 0.690122 0.173928 0.298 Uiso 1 1 calc R U . . .
H49 H 0.126113 0.709298 0.157341 0.298 Uiso 1 1 calc R U . . .
C32 C 0.0638(6) 0.7655(8) 0.2434(6) 0.452(19) Uani 1 1 d D U . . .
H50 H 0.045584 0.773031 0.262851 0.677 Uiso 1 1 calc R U . . .
H51 H 0.063758 0.792241 0.227265 0.677 Uiso 1 1 calc R U . . .
H52 H 0.046608 0.739875 0.228477 0.677 Uiso 1 1 calc R U . . .
C33 C 0.1485(10) 0.7928(4) 0.2839(5) 0.406(17) Uani 1 1 d D U . . .
H53 H 0.134490 0.797971 0.305911 0.609 Uiso 1 1 calc R U . . .
H54 H 0.185319 0.786477 0.291630 0.609 Uiso 1 1 calc R U . . .
H55 H 0.142946 0.820117 0.268053 0.609 Uiso 1 1 calc R U . . .
C34 C 0.18074(19) 0.40372(17) 0.58800(14) 0.0419(12) Uani 1 1 d . . . . .
C35 C 0.2205(2) 0.3660(2) 0.58895(16) 0.0608(16) Uani 1 1 d . . . . .
C36 C 0.2490(3) 0.3482(2) 0.62325(17) 0.078(2) Uani 1 1 d . . . . .
H27 H 0.243094 0.359226 0.646137 0.094 Uiso 1 1 calc R U . . .
C37 C 0.2856(3) 0.3143(3) 0.6231(2) 0.103(3) Uani 1 1 d . . . . .
H28 H 0.306018 0.303691 0.646007 0.124 Uiso 1 1 calc R U . . .
C38 C 0.2928(3) 0.2955(3) 0.5896(2) 0.106(3) Uani 1 1 d . . . . .
C39 C 0.2651(3) 0.3133(3) 0.5560(2) 0.099(3) Uani 1 1 d . . . . .
H29 H 0.270298 0.301285 0.533262 0.119 Uiso 1 1 calc R U . . .
C40 C 0.2299(3) 0.3482(3) 0.55553(19) 0.085(2) Uani 1 1 d . . . . .
H30 H 0.211940 0.360390 0.532378 0.102 Uiso 1 1 calc R U . . .
C41 C 0.3325(4) 0.2561(3) 0.5914(3) 0.120(4) Uani 1 1 d . . . . .
C42 C 0.3802(3) 0.2582(3) 0.6147(3) 0.127(4) Uani 1 1 d . . . . .
H31 H 0.388453 0.283459 0.631088 0.153 Uiso 1 1 calc R U . . .
C43 C 0.4177(3) 0.2239(3) 0.6151(3) 0.121(3) Uani 1 1 d . . . . .
H32 H 0.450014 0.225259 0.632167 0.146 Uiso 1 1 calc R U . . .
C44 C 0.4051(3) 0.1867(3) 0.5885(2) 0.096(3) Uani 1 1 d . . . . .
C45 C 0.3555(3) 0.1841(4) 0.5678(3) 0.150(5) Uani 1 1 d . . . . .
H33 H 0.346186 0.158095 0.552332 0.180 Uiso 1 1 calc R U . . .
C46 C 0.3186(3) 0.2166(4) 0.5679(3) 0.163(6) Uani 1 1 d D . . . .
C47 C 0.2662(8) 0.1959(12) 0.5620(7) 0.350(9) Uani 1 1 d D U . . .
C48 C 0.1740(5) 0.1955(10) 0.5667(5) 0.395(8) Uani 1 1 d D U . . .
H35 H 0.169717 0.161762 0.562399 0.474 Uiso 1 1 calc R U . . .
C49 C 0.1410(5) 0.2087(9) 0.5941(5) 0.432(9) Uani 1 1 d D U . . .
H84 H 0.138984 0.242527 0.595001 0.519 Uiso 1 1 calc R U . . .
H85 H 0.158430 0.197981 0.619224 0.519 Uiso 1 1 calc R U . . .
C50 C 0.0849(5) 0.1889(7) 0.5845(4) 0.416(9) Uani 1 1 d D U . . .
C51 C 0.0861(6) 0.2056(8) 0.5175(4) 0.380(8) Uani 1 1 d D U . . .
C52 C 0.1432(5) 0.2188(8) 0.5324(5) 0.378(8) Uani 1 1 d D U . . .
H86 H 0.161189 0.213469 0.512006 0.454 Uiso 1 1 calc R U . . .
H87 H 0.144525 0.252155 0.537304 0.454 Uiso 1 1 calc R U . . .
C53 C 0.0581(8) 0.2056(10) 0.6169(5) 0.482(15) Uani 1 1 d D U . . .
H56 H 0.078370 0.195194 0.641000 0.723 Uiso 1 1 calc R U . . .
H57 H 0.056052 0.239101 0.616727 0.723 Uiso 1 1 calc R U . . .
H58 H 0.023431 0.192706 0.612708 0.723 Uiso 1 1 calc R U . . .
C54 C 0.0839(11) 0.1319(7) 0.5893(7) 0.513(16) Uani 1 1 d D U . . .
H59 H 0.101923 0.123455 0.614585 0.770 Uiso 1 1 calc R U . . .
H60 H 0.048231 0.121318 0.584794 0.770 Uiso 1 1 calc R U . . .
H61 H 0.100896 0.117497 0.571285 0.770 Uiso 1 1 calc R U . . .
C55 C 0.0688(10) 0.2710(9) 0.5042(8) 0.54(2) Uani 1 1 d D U . . .
H62 H 0.084927 0.280258 0.483977 0.810 Uiso 1 1 calc R U . . .
H63 H 0.031488 0.274311 0.496102 0.810 Uiso 1 1 calc R U . . .
H64 H 0.081519 0.290398 0.525998 0.810 Uiso 1 1 calc R U . . .
C56 C 0.0896(6) 0.1625(8) 0.4925(5) 0.328(11) Uani 1 1 d D U . . .
H65 H 0.109754 0.170140 0.474210 0.492 Uiso 1 1 calc R U . . .
H66 H 0.106185 0.137236 0.508233 0.492 Uiso 1 1 calc R U . . .
H67 H 0.054954 0.153178 0.479514 0.492 Uiso 1 1 calc R U . . .
C57 C 0.1912(2) 0.52904(18) 0.59976(15) 0.0446(13) Uani 1 1 d . . . . .
C58 C 0.2307(2) 0.5654(2) 0.59835(15) 0.0572(15) Uani 1 1 d . . . . .
C59 C 0.2543(3) 0.5913(2) 0.62938(17) 0.073(2) Uani 1 1 d . . . . .
H1 H 0.247965 0.584327 0.653094 0.088 Uiso 1 1 calc R U . . .
C60 C 0.2873(3) 0.6276(3) 0.62571(19) 0.085(2) Uani 1 1 d . . . . .
H2 H 0.302145 0.645137 0.647085 0.102 Uiso 1 1 calc R U . . .
C61 C 0.2990(3) 0.6388(3) 0.59135(19) 0.086(2) Uani 1 1 d . . . . .
C62 C 0.2778(4) 0.6114(3) 0.5611(2) 0.123(4) Uani 1 1 d . . . . .
H7 H 0.286644 0.617045 0.537934 0.147 Uiso 1 1 calc R U . . .
C63 C 0.2432(3) 0.5750(3) 0.56358(19) 0.095(3) Uani 1 1 d . . . . .
H8 H 0.228633 0.557224 0.542228 0.114 Uiso 1 1 calc R U . . .
C64 C 0.3375(3) 0.6768(2) 0.58895(18) 0.110(3) Uani 1 1 d G U . . .
C65 C 0.3735(3) 0.6912(3) 0.62137(15) 0.230(6) Uani 1 1 d G U . . .
H3 H 0.375135 0.676037 0.644368 0.276 Uiso 1 1 calc R U . . .
C66 C 0.4071(3) 0.7283(3) 0.61940(16) 0.237(6) Uani 1 1 d G U . . .
H4 H 0.431186 0.737902 0.641083 0.284 Uiso 1 1 calc R U . . .
C67 C 0.4047(3) 0.7510(2) 0.58502(18) 0.096(3) Uani 1 1 d G U . . .
C68 C 0.3686(3) 0.7366(2) 0.55261(15) 0.173(5) Uani 1 1 d G U . . .
H9 H 0.367017 0.751759 0.529603 0.208 Uiso 1 1 calc R U . . .
C69 C 0.3351(3) 0.6995(3) 0.55457(15) 0.176(5) Uani 1 1 d G U . . .
C70 C 0.4379(3) 0.7927(2) 0.58298(19) 0.0695(18) Uani 1 1 d . . . . .
C71 C 0.4593(2) 0.8182(2) 0.61520(17) 0.0618(16) Uani 1 1 d . . . . .
H5 H 0.450763 0.810195 0.638016 0.074 Uiso 1 1 calc R U . . .
C72 C 0.4927(2) 0.85486(19) 0.61458(15) 0.0498(13) Uani 1 1 d . . . . .
H6 H 0.507286 0.870717 0.636931 0.060 Uiso 1 1 calc R U . . .
C73 C 0.50479(19) 0.86841(18) 0.58068(15) 0.0448(12) Uani 1 1 d . . . . .
C74 C 0.4817(3) 0.8444(2) 0.54744(17) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.488530 0.853404 0.524298 0.091 Uiso 1 1 calc R U . . .
C75 C 0.4492(3) 0.8075(3) 0.54909(19) 0.087(2) Uani 1 1 d . . . . .
H11 H 0.433999 0.791836 0.526761 0.104 Uiso 1 1 calc R U . . .
C76 C 0.54217(17) 0.90769(16) 0.57998(13) 0.0355(11) Uani 1 1 d . . . . .
C77 C 0.2881(8) 0.6961(10) 0.5220(6) 0.307(9) Uani 1 1 d . U . A 1
C78 C 0.2695(6) 0.6814(6) 0.4549(3) 0.244(6) Uani 1 1 d D U . A 1
H36 H 0.238085 0.700508 0.453398 0.293 Uiso 1 1 calc R U . A 1
C79 C 0.3010(6) 0.6917(6) 0.4239(3) 0.274(7) Uani 1 1 d D U . A 1
H37 H 0.325117 0.666245 0.422868 0.329 Uiso 1 1 calc R U . A 1
H38 H 0.321245 0.720142 0.430202 0.329 Uiso 1 1 calc R U . A 1
C80 C 0.2609(7) 0.6975(8) 0.3832(4) 0.271(7) Uani 1 1 d D U . A 1
C81 C 0.2217(6) 0.6205(6) 0.4074(4) 0.226(6) Uani 1 1 d D U . A 1
C82 C 0.2589(7) 0.6270(5) 0.4451(3) 0.248(7) Uani 1 1 d D U . A 1
H39 H 0.291778 0.611614 0.444881 0.297 Uiso 1 1 calc R U . A 1
H40 H 0.244333 0.612493 0.464741 0.297 Uiso 1 1 calc R U . A 1
C83 C 0.2241(6) 0.5642(6) 0.3983(6) 0.328(12) Uani 1 1 d D U . A 1
H68 H 0.211050 0.546741 0.416911 0.492 Uiso 1 1 calc R U . A 1
H69 H 0.203047 0.557714 0.373463 0.492 Uiso 1 1 calc R U . A 1
H70 H 0.259750 0.555221 0.399302 0.492 Uiso 1 1 calc R U . A 1
C84 C 0.1679(7) 0.6282(7) 0.4221(7) 0.358(13) Uani 1 1 d D U . A 1
H71 H 0.167494 0.607181 0.442730 0.537 Uiso 1 1 calc R U . A 1
H72 H 0.166343 0.659817 0.430518 0.537 Uiso 1 1 calc R U . A 1
H73 H 0.138306 0.621955 0.401608 0.537 Uiso 1 1 calc R U . A 1
C85 C 0.3013(7) 0.6865(10) 0.3550(4) 0.371(13) Uani 1 1 d D U . A 1
H74 H 0.282508 0.688716 0.328991 0.556 Uiso 1 1 calc R U . A 1
H75 H 0.329279 0.708927 0.359773 0.556 Uiso 1 1 calc R U . A 1
H76 H 0.315432 0.655638 0.359985 0.556 Uiso 1 1 calc R U . A 1
C86 C 0.2134(8) 0.7401(8) 0.3734(6) 0.463(19) Uani 1 1 d D U . A 1
H77 H 0.194069 0.737019 0.347540 0.694 Uiso 1 1 calc R U . A 1
H78 H 0.189931 0.736575 0.390159 0.694 Uiso 1 1 calc R U . A 1
H79 H 0.229545 0.770314 0.376999 0.694 Uiso 1 1 calc R U . A 1
N1 N 0.10318(15) 0.48109(14) 0.49129(11) 0.0381(10) Uani 1 1 d . . . . .
N2 N 0.12476(15) 0.53297(13) 0.18480(11) 0.0360(9) Uani 1 1 d . . . . .
N3 N 0.1151(2) 0.6250(2) 0.29377(13) 0.0784(16) Uani 1 1 d . U . . .
H41 H 0.146489 0.616041 0.303799 0.094 Uiso 1 1 calc R U . . .
N4 N 0.1404(4) 0.7422(2) 0.2287(2) 0.131(3) Uani 1 1 d D U . . .
N5 N 0.2281(6) 0.2038(9) 0.5802(5) 0.361(8) Uani 1 1 d D U . . .
H42 H 0.237579 0.215258 0.602681 0.433 Uiso 1 1 calc R U . . .
N6 N 0.0580(5) 0.2025(7) 0.5467(3) 0.371(7) Uani 1 1 d D U . . .
N7 N 0.3079(6) 0.6864(7) 0.4880(3) 0.297(7) Uani 1 1 d D U . A 1
H43 H 0.340795 0.684135 0.488508 0.356 Uiso 1 1 calc R U . A 1
N8 N 0.2430(6) 0.6431(6) 0.3766(3) 0.253(6) Uani 1 1 d D U . A 1
O1 O 0.55573(13) 0.02292(11) 0.55248(9) 0.0389(8) Uani 1 1 d . . . . .
O2 O 0.57460(15) 0.02096(12) 0.61585(10) 0.0502(10) Uani 1 1 d . . . . .
O3 O 0.2256(5) 0.6277(6) 0.3414(3) 0.297(7) Uani 1 1 d . U . A 1
O4 O 0.0306(2) 0.61440(16) 0.29705(12) 0.0767(13) Uani 1 1 d . U . . .
O5 O 0.1469(3) 0.7771(2) 0.2082(2) 0.158(3) Uani 1 1 d . U . . .
O6 O 0.16692(13) 0.51205(12) 0.56955(10) 0.0434(8) Uani 1 1 d . . . . .
O7 O 0.18528(15) 0.51735(13) 0.63262(10) 0.0544(10) Uani 1 1 d . . . . .
O8 O 0.15482(13) 0.41640(11) 0.55655(9) 0.0427(8) Uani 1 1 d . . . . .
O9 O 0.17628(13) 0.41908(12) 0.61998(9) 0.0454(8) Uiso 1 1 d . . . . .
O10 O 0.2511(7) 0.1686(8) 0.5307(5) 0.397(10) Uani 1 1 d . U . . .
O11 O 0.0049(6) 0.1979(5) 0.5378(4) 0.384(9) Uani 1 1 d D U . . .
O12 O 0.56682(14) 0.92280(13) 0.61183(9) 0.0503(9) Uani 1 1 d . . . . .
O13 O 0.54653(12) 0.92326(12) 0.54846(9) 0.0408(8) Uani 1 1 d . . . . .
O14 O 0.2430(4) 0.6984(7) 0.5213(4) 0.313(8) Uani 1 1 d . U . A 1
Zn1 Zn 0.10391(2) 0.47027(2) 0.54656(2) 0.02701(17) Uani 1 1 d . . . . .
Zn2 Zn 0.12733(2) 0.46900(2) 0.62931(2) 0.02793(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C4 119.2(5) . . ?
C3 C1 C44 120.4(7) . . ?
C4 C1 C44 120.1(6) . . ?
C4 C2 C6 121.6(6) . . ?
C4 C2 H23 119.2 . . ?
C6 C2 H23 119.2 . . ?
C5 C3 C1 120.3(6) . . ?
C5 C3 H24 119.8 . . ?
C1 C3 H24 119.8 . . ?
C2 C4 C1 119.9(6) . . ?
C2 C4 H25 120.1 . . ?
C1 C4 H25 120.1 . . ?
C3 C5 C6 120.2(5) . . ?
C3 C5 H26 119.9 . . ?
C6 C5 H26 119.9 . . ?
C2 C6 C5 118.8(5) . . ?
C2 C6 C7 120.4(5) . . ?
C5 C6 C7 120.8(4) . . ?
O2 C7 O1 125.4(4) . . ?
O2 C7 C6 117.1(4) . . ?
O1 C7 C6 117.5(4) . . ?
N1 C8 C9 123.1(5) . . ?
N1 C8 H12 118.4 . . ?
C9 C8 H12 118.4 . . ?
C8 C9 C10 120.4(5) . . ?
C8 C9 H13 119.8 . . ?
C10 C9 H13 119.8 . . ?
C11 C10 C9 116.0(5) . . ?
C11 C10 C13 122.4(5) . . ?
C9 C10 C13 121.6(5) . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H14 119.5 . . ?
C10 C11 H14 119.5 . . ?
C11 C12 N1 122.0(4) . . ?
C11 C12 H15 119.0 . . ?
N1 C12 H15 119.0 . . ?
C14 C13 C18 116.2(5) . . ?
C14 C13 C10 122.5(5) . . ?
C18 C13 C10 121.3(6) . . ?
C15 C14 C13 123.1(5) . . ?
C15 C14 H16 118.5 . . ?
C13 C14 H16 118.5 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 C24 118.7(5) . . ?
C16 C15 C24 121.4(5) . . ?
C15 C16 C17 118.9(5) . . ?
C15 C16 C19 123.3(6) . . ?
C17 C16 C19 117.6(5) . . ?
C18 C17 C16 118.9(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 122.9(6) . . ?
C17 C18 H18 118.6 . . ?
C13 C18 H18 118.6 . . ?
C23 C19 C20 116.7(5) . . ?
C23 C19 C16 121.0(5) . . ?
C20 C19 C16 122.3(5) . . ?
C21 C20 C19 119.2(5) . . ?
C21 C20 H19 120.4 . . ?
C19 C20 H19 120.4 . . ?
N2 C21 C20 123.9(5) . . ?
N2 C21 H20 118.1 . . ?
C20 C21 H20 118.1 . . ?
N2 C22 C23 122.9(5) . . ?
N2 C22 H21 118.5 . . ?
C23 C22 H21 118.5 . . ?
C22 C23 C19 120.3(6) . . ?
C22 C23 H22 119.8 . . ?
C19 C23 H22 119.8 . . ?
O4 C24 N3 125.8(7) . . ?
O4 C24 C15 119.2(6) . . ?
N3 C24 C15 114.9(6) . . ?
N3 C25 C29 113.1(7) . . ?
N3 C25 C26 108.1(7) . . ?
C29 C25 C26 99.9(8) . . ?
N3 C25 H34 111.7 . . ?
C29 C25 H34 111.7 . . ?
C26 C25 H34 111.7 . . ?
C25 C26 C27 117.3(8) . . ?
C25 C26 H80 108.0 . . ?
C27 C26 H80 108.0 . . ?
C25 C26 H81 108.0 . . ?
C27 C26 H81 108.0 . . ?
H80 C26 H81 107.2 . . ?
N4 C27 C26 113.6(7) . . ?
N4 C27 C31 113.3(10) . . ?
C26 C27 C31 115.7(9) . . ?
N4 C27 C30 106.8(10) . . ?
C26 C27 C30 105.0(8) . . ?
C31 C27 C30 100.8(7) . . ?
N4 C28 C33 112.1(12) . . ?
N4 C28 C29 110.8(8) . . ?
C33 C28 C29 109.4(9) . . ?
N4 C28 C32 100.1(13) . . ?
C33 C28 C32 109.0(9) . . ?
C29 C28 C32 115.2(12) . . ?
C25 C29 C28 115.1(8) . . ?
C25 C29 H82 108.5 . . ?
C28 C29 H82 108.5 . . ?
C25 C29 H83 108.5 . . ?
C28 C29 H83 108.5 . . ?
H82 C29 H83 107.5 . . ?
C27 C30 H44 109.5 . . ?
C27 C30 H45 109.5 . . ?
H44 C30 H45 109.5 . . ?
C27 C30 H46 109.5 . . ?
H44 C30 H46 109.5 . . ?
H45 C30 H46 109.5 . . ?
C27 C31 H47 109.5 . . ?
C27 C31 H48 109.5 . . ?
H47 C31 H48 109.5 . . ?
C27 C31 H49 109.5 . . ?
H47 C31 H49 109.5 . . ?
H48 C31 H49 109.5 . . ?
C28 C32 H50 109.5 . . ?
C28 C32 H51 109.5 . . ?
H50 C32 H51 109.5 . . ?
C28 C32 H52 109.5 . . ?
H50 C32 H52 109.5 . . ?
H51 C32 H52 109.5 . . ?
C28 C33 H53 109.5 . . ?
C28 C33 H54 109.5 . . ?
H53 C33 H54 109.5 . . ?
C28 C33 H55 109.5 . . ?
H53 C33 H55 109.5 . . ?
H54 C33 H55 109.5 . . ?
O8 C34 O9 126.2(4) . . ?
O8 C34 C35 117.8(4) . . ?
O9 C34 C35 115.9(4) . . ?
C40 C35 C36 118.5(5) . . ?
C40 C35 C34 120.4(5) . . ?
C36 C35 C34 121.1(5) . . ?
C37 C36 C35 119.5(6) . . ?
C37 C36 H27 120.2 . . ?
C35 C36 H27 120.2 . . ?
C36 C37 C38 121.2(7) . . ?
C36 C37 H28 119.4 . . ?
C38 C37 H28 119.4 . . ?
C39 C38 C37 119.1(6) . . ?
C39 C38 C41 122.2(7) . . ?
C37 C38 C41 118.7(7) . . ?
C40 C39 C38 120.7(6) . . ?
C40 C39 H29 119.6 . . ?
C38 C39 H29 119.6 . . ?
C39 C40 C35 120.9(6) . . ?
C39 C40 H30 119.5 . . ?
C35 C40 H30 119.5 . . ?
C42 C41 C46 119.2(7) . . ?
C42 C41 C38 121.7(8) . . ?
C46 C41 C38 119.1(7) . . ?
C41 C42 C43 122.3(8) . . ?
C41 C42 H31 118.8 . . ?
C43 C42 H31 118.8 . . ?
C42 C43 C44 117.9(8) . . ?
C42 C43 H32 121.1 . . ?
C44 C43 H32 121.1 . . ?
C45 C44 C43 117.6(7) . . ?
C45 C44 C1 122.7(7) . . ?
C43 C44 C1 119.4(7) . . ?
C46 C45 C44 124.4(8) . . ?
C46 C45 H33 117.8 . . ?
C44 C45 H33 117.8 . . ?
C45 C46 C41 118.0(7) . . ?
C45 C46 C47 111.8(16) . . ?
C41 C46 C47 121.1(14) . . ?
N5 C47 O10 113(2) . . ?
N5 C47 C46 130(2) . . ?
O10 C47 C46 116.2(18) . . ?
N5 C48 C52 121.9(18) . . ?
N5 C48 C49 114.4(15) . . ?
C52 C48 C49 98.8(12) . . ?
N5 C48 H35 106.9 . . ?
C52 C48 H35 106.9 . . ?
C49 C48 H35 106.9 . . ?
C48 C49 C50 114.9(10) . . ?
C48 C49 H84 108.5 . . ?
C50 C49 H84 108.5 . . ?
C48 C49 H85 108.5 . . ?
C50 C49 H85 108.5 . . ?
H84 C49 H85 107.5 . . ?
N6 C50 C49 110.6(10) . . ?
N6 C50 C53 114.8(10) . . ?
C49 C50 C53 106.6(9) . . ?
N6 C50 C54 110.5(10) . . ?
C49 C50 C54 112.3(17) . . ?
C53 C50 C54 101.7(9) . . ?
N6 C51 C52 112.8(10) . . ?
N6 C51 C56 119.5(13) . . ?
C52 C51 C56 102.9(14) . . ?
N6 C51 C55 96.5(11) . . ?
C52 C51 C55 90.3(12) . . ?
C56 C51 C55 131.4(16) . . ?
C48 C52 C51 119.5(11) . . ?
C48 C52 H86 107.5 . . ?
C51 C52 H86 107.5 . . ?
C48 C52 H87 107.5 . . ?
C51 C52 H87 107.5 . . ?
H86 C52 H87 107.0 . . ?
C50 C53 H56 109.5 . . ?
C50 C53 H57 109.5 . . ?
H56 C53 H57 109.5 . . ?
C50 C53 H58 109.5 . . ?
H56 C53 H58 109.5 . . ?
H57 C53 H58 109.5 . . ?
C50 C54 H59 109.5 . . ?
C50 C54 H60 109.5 . . ?
H59 C54 H60 109.5 . . ?
C50 C54 H61 109.5 . . ?
H59 C54 H61 109.5 . . ?
H60 C54 H61 109.5 . . ?
C51 C55 H62 109.5 . . ?
C51 C55 H63 109.5 . . ?
H62 C55 H63 109.5 . . ?
C51 C55 H64 109.5 . . ?
H62 C55 H64 109.5 . . ?
H63 C55 H64 109.5 . . ?
C51 C56 H65 109.5 . . ?
C51 C56 H66 109.5 . . ?
H65 C56 H66 109.5 . . ?
C51 C56 H67 109.5 . . ?
H65 C56 H67 109.5 . . ?
H66 C56 H67 109.5 . . ?
O6 C57 O7 124.9(4) . . ?
O6 C57 C58 118.3(5) . . ?
O7 C57 C58 116.8(5) . . ?
C59 C58 C63 118.4(5) . . ?
C59 C58 C57 123.0(5) . . ?
C63 C58 C57 118.6(5) . . ?
C58 C59 C60 120.5(5) . . ?
C58 C59 H1 119.8 . . ?
C60 C59 H1 119.8 . . ?
C59 C60 C61 122.3(6) . . ?
C59 C60 H2 118.9 . . ?
C61 C60 H2 118.9 . . ?
C62 C61 C60 117.1(6) . . ?
C62 C61 C64 122.1(6) . . ?
C60 C61 C64 120.7(6) . . ?
C61 C62 C63 122.1(6) . . ?
C61 C62 H7 118.9 . . ?
C63 C62 H7 118.9 . . ?
C58 C63 C62 119.5(6) . . ?
C58 C63 H8 120.3 . . ?
C62 C63 H8 120.3 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C61 120.2(5) . . ?
C69 C64 C61 119.7(5) . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H3 120.0 . . ?
C66 C65 H3 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H4 120.0 . . ?
C67 C66 H4 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 119.3(5) . . ?
C66 C67 C70 120.6(5) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H9 120.0 . . ?
C67 C68 H9 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 C77 115.3(11) . . ?
C64 C69 C77 122.2(10) . . ?
C71 C70 C75 117.1(5) . . ?
C71 C70 C67 120.8(5) . . ?
C75 C70 C67 122.1(6) . . ?
C72 C71 C70 122.0(5) . . ?
C72 C71 H5 119.0 . . ?
C70 C71 H5 119.0 . . ?
C71 C72 C73 120.2(5) . . ?
C71 C72 H6 119.9 . . ?
C73 C72 H6 119.9 . . ?
C72 C73 C74 118.7(5) . . ?
C72 C73 C76 120.4(5) . . ?
C74 C73 C76 120.9(5) . . ?
C75 C74 C73 119.7(5) . . ?
C75 C74 H10 120.1 . . ?
C73 C74 H10 120.1 . . ?
C74 C75 C70 122.2(6) . . ?
C74 C75 H11 118.9 . . ?
C70 C75 H11 118.9 . . ?
O13 C76 O12 125.0(4) . . ?
O13 C76 C73 118.6(4) . . ?
O12 C76 C73 116.4(4) . . ?
O14 C77 N7 122.3(17) . . ?
O14 C77 C69 131(2) . . ?
N7 C77 C69 106.6(15) . . ?
N7 C78 C79 101.6(12) . . ?
N7 C78 C82 110.4(16) . . ?
C79 C78 C82 96.8(12) . . ?
N7 C78 H36 115.3 . . ?
C79 C78 H36 115.3 . . ?
C82 C78 H36 115.3 . . ?
C78 C79 C80 109.5(11) . . ?
C78 C79 H37 109.8 . . ?
C80 C79 H37 109.8 . . ?
C78 C79 H38 109.8 . . ?
C80 C79 H38 109.8 . . ?
H37 C79 H38 108.2 . . ?
C79 C80 N8 98.2(13) . . ?
C79 C80 C85 99.6(11) . . ?
N8 C80 C85 86.1(14) . . ?
C79 C80 C86 123.5(13) . . ?
N8 C80 C86 118.4(14) . . ?
C85 C80 C86 122.8(16) . . ?
N8 C81 C82 110.4(11) . . ?
N8 C81 C84 132.8(17) . . ?
C82 C81 C84 96.8(13) . . ?
N8 C81 C83 103.7(14) . . ?
C82 C81 C83 104.8(11) . . ?
C84 C81 C83 105.7(13) . . ?
C81 C82 C78 111.4(12) . . ?
C81 C82 H39 109.3 . . ?
C78 C82 H39 109.3 . . ?
C81 C82 H40 109.3 . . ?
C78 C82 H40 109.3 . . ?
H39 C82 H40 108.0 . . ?
C81 C83 H68 109.5 . . ?
C81 C83 H69 109.5 . . ?
H68 C83 H69 109.5 . . ?
C81 C83 H70 109.5 . . ?
H68 C83 H70 109.5 . . ?
H69 C83 H70 109.5 . . ?
C81 C84 H71 109.5 . . ?
C81 C84 H72 109.5 . . ?
H71 C84 H72 109.5 . . ?
C81 C84 H73 109.5 . . ?
H71 C84 H73 109.5 . . ?
H72 C84 H73 109.5 . . ?
C80 C85 H74 109.5 . . ?
C80 C85 H75 109.5 . . ?
H74 C85 H75 109.5 . . ?
C80 C85 H76 109.5 . . ?
H74 C85 H76 109.5 . . ?
H75 C85 H76 109.5 . . ?
C80 C86 H77 109.5 . . ?
C80 C86 H78 109.5 . . ?
H77 C86 H78 109.5 . . ?
C80 C86 H79 109.5 . . ?
H77 C86 H79 109.5 . . ?
H78 C86 H79 109.5 . . ?
C8 N1 C12 117.4(4) . . ?
C8 N1 Zn1 120.9(3) . . ?
C12 N1 Zn1 121.7(3) . . ?
C21 N2 C22 116.8(4) . . ?
C21 N2 Zn2 121.3(3) . 6_565 ?
C22 N2 Zn2 121.6(3) . 6_565 ?
C24 N3 C25 124.9(7) . . ?
C24 N3 H41 117.5 . . ?
C25 N3 H41 117.5 . . ?
O5 N4 C27 117.8(7) . . ?
O5 N4 C28 117.3(7) . . ?
C27 N4 C28 124.7(8) . . ?
C47 N5 C48 127.5(19) . . ?
C47 N5 H42 116.3 . . ?
C48 N5 H42 116.3 . . ?
O11 N6 C51 120.4(8) . . ?
O11 N6 C50 116.9(7) . . ?
C51 N6 C50 119.8(11) . . ?
C78 N7 C77 114.7(15) . . ?
C78 N7 H43 122.6 . . ?
C77 N7 H43 122.6 . . ?
O3 N8 C81 117.6(13) . . ?
O3 N8 C80 118.9(13) . . ?
C81 N8 C80 116.5(12) . . ?
C7 O1 Zn1 122.4(3) . 3_545 ?
C7 O2 Zn2 131.8(3) . 3_545 ?
C57 O6 Zn1 142.6(3) . . ?
C57 O7 Zn2 111.7(3) . . ?
C34 O8 Zn1 126.2(3) . . ?
C34 O9 Zn2 126.7(3) . . ?
C76 O12 Zn2 134.6(3) . 3 ?
C76 O13 Zn1 119.1(3) . 3 ?
O1 Zn1 N1 97.16(14) 3_455 . ?
O1 Zn1 O8 163.88(13) 3_455 . ?
N1 Zn1 O8 98.79(14) . . ?
O1 Zn1 O13 90.30(14) 3_455 3_445 ?
N1 Zn1 O13 107.08(15) . 3_445 ?
O8 Zn1 O13 87.27(14) . 3_445 ?
O1 Zn1 O6 89.28(14) 3_455 . ?
N1 Zn1 O6 97.95(15) . . ?
O8 Zn1 O6 86.21(14) . . ?
O13 Zn1 O6 154.82(13) 3_445 . ?
O1 Zn1 Zn2 83.79(9) 3_455 . ?
N1 Zn1 Zn2 166.12(12) . . ?
O8 Zn1 Zn2 80.16(9) . . ?
O13 Zn1 Zn2 86.74(9) 3_445 . ?
O6 Zn1 Zn2 68.19(9) . . ?
O9 Zn2 O2 156.74(14) . 3_455 ?
O9 Zn2 N2 108.27(14) . 6_566 ?
O2 Zn2 N2 94.91(14) 3_455 6_566 ?
O9 Zn2 O7 89.84(15) . . ?
O2 Zn2 O7 88.54(17) 3_455 . ?
N2 Zn2 O7 98.74(15) 6_566 . ?
O9 Zn2 O12 88.18(14) . 3_445 ?
O2 Zn2 O12 87.76(17) 3_455 3_445 ?
N2 Zn2 O12 95.21(14) 6_566 3_445 ?
O7 Zn2 O12 165.82(14) . 3_445 ?
O9 Zn2 Zn1 80.24(10) . . ?
O2 Zn2 Zn1 76.63(10) 3_455 . ?
N2 Zn2 Zn1 166.27(11) 6_566 . ?
O7 Zn2 Zn1 91.92(10) . . ?
O12 Zn2 Zn1 73.91(9) 3_445 . ?
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 C3 1.380(9) . ?
C1 C4 1.391(9) . ?
C1 C44 1.489(8) . ?
C2 C4 1.365(8) . ?
C2 C6 1.371(7) . ?
C2 H23 0.9300 . ?
C3 C5 1.379(7) . ?
C3 H24 0.9300 . ?
C4 H25 0.9300 . ?
C5 C6 1.393(7) . ?
C5 H26 0.9300 . ?
C6 C7 1.498(6) . ?
C7 O2 1.249(6) . ?
C7 O1 1.262(5) . ?
C8 N1 1.318(6) . ?
C8 C9 1.365(7) . ?
C8 H12 0.9300 . ?
C9 C10 1.385(8) . ?
C9 H13 0.9300 . ?
C10 C11 1.382(7) . ?
C10 C13 1.455(7) . ?
C11 C12 1.356(6) . ?
C11 H14 0.9300 . ?
C12 N1 1.359(6) . ?
C12 H15 0.9300 . ?
C13 C14 1.375(8) . ?
C13 C18 1.389(8) . ?
C14 C15 1.373(7) . ?
C14 H16 0.9300 . ?
C15 C16 1.384(8) . ?
C15 C24 1.544(9) . ?
C16 C17 1.404(8) . ?
C16 C19 1.483(7) . ?
C17 C18 1.377(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C23 1.391(8) . ?
C19 C20 1.397(8) . ?
C20 C21 1.358(6) . ?
C20 H19 0.9300 . ?
C21 N2 1.337(6) . ?
C21 H20 0.9300 . ?
C22 N2 1.348(7) . ?
C22 C23 1.350(7) . ?
C22 H21 0.9300 . ?
C23 H22 0.9300 . ?
C24 O4 1.221(7) . ?
C24 N3 1.320(8) . ?
C25 N3 1.416(8) . ?
C25 C29 1.490(9) . ?
C25 C26 1.495(9) . ?
C25 H34 0.9800 . ?
C26 C27 1.513(9) . ?
C26 H80 0.9700 . ?
C26 H81 0.9700 . ?
C27 N4 1.420(9) . ?
C27 C31 1.547(10) . ?
C27 C30 1.655(12) . ?
C28 N4 1.427(10) . ?
C28 C33 1.505(12) . ?
C28 C29 1.542(10) . ?
C28 C32 1.554(13) . ?
C29 H82 0.9700 . ?
C29 H83 0.9700 . ?
C30 H44 0.9600 . ?
C30 H45 0.9600 . ?
C30 H46 0.9600 . ?
C31 H47 0.9600 . ?
C31 H48 0.9600 . ?
C31 H49 0.9600 . ?
C32 H50 0.9600 . ?
C32 H51 0.9600 . ?
C32 H52 0.9600 . ?
C33 H53 0.9600 . ?
C33 H54 0.9600 . ?
C33 H55 0.9600 . ?
C34 O8 1.239(5) . ?
C34 O9 1.266(5) . ?
C34 C35 1.495(7) . ?
C35 C40 1.383(8) . ?
C35 C36 1.391(8) . ?
C36 C37 1.365(8) . ?
C36 H27 0.9300 . ?
C37 C38 1.373(9) . ?
C37 H28 0.9300 . ?
C38 C39 1.364(10) . ?
C38 C41 1.525(8) . ?
C39 C40 1.356(8) . ?
C39 H29 0.9300 . ?
C40 H30 0.9300 . ?
C41 C42 1.342(11) . ?
C41 C46 1.411(11) . ?
C42 C43 1.384(9) . ?
C42 H31 0.9300 . ?
C43 C44 1.420(10) . ?
C43 H32 0.9300 . ?
C44 C45 1.349(10) . ?
C45 C46 1.340(10) . ?
C45 H33 0.9300 . ?
C46 C47 1.47(2) . ?
C47 N5 1.33(2) . ?
C47 O10 1.36(2) . ?
C48 N5 1.412(9) . ?
C48 C52 1.477(11) . ?
C48 C49 1.501(11) . ?
C48 H35 0.9800 . ?
C49 C50 1.539(11) . ?
C49 H84 0.9700 . ?
C49 H85 0.9700 . ?
C50 N6 1.442(11) . ?
C50 C53 1.568(13) . ?
C50 C54 1.642(14) . ?
C51 N6 1.419(11) . ?
C51 C52 1.519(11) . ?
C51 C56 1.544(15) . ?
C51 C55 1.96(3) . ?
C52 H86 0.9700 . ?
C52 H87 0.9700 . ?
C53 H56 0.9600 . ?
C53 H57 0.9600 . ?
C53 H58 0.9600 . ?
C54 H59 0.9600 . ?
C54 H60 0.9600 . ?
C54 H61 0.9600 . ?
C55 H62 0.9600 . ?
C55 H63 0.9600 . ?
C55 H64 0.9600 . ?
C56 H65 0.9600 . ?
C56 H66 0.9600 . ?
C56 H67 0.9600 . ?
C57 O6 1.233(6) . ?
C57 O7 1.276(6) . ?
C57 C58 1.475(7) . ?
C58 C59 1.369(8) . ?
C58 C63 1.395(8) . ?
C59 C60 1.376(8) . ?
C59 H1 0.9300 . ?
C60 C61 1.383(8) . ?
C60 H2 0.9300 . ?
C61 C62 1.359(9) . ?
C61 C64 1.498(7) . ?
C62 C63 1.399(9) . ?
C62 H7 0.9300 . ?
C63 H8 0.9300 . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H3 0.9300 . ?
C66 C67 1.3900 . ?
C66 H4 0.9300 . ?
C67 C68 1.3900 . ?
C67 C70 1.490(7) . ?
C68 C69 1.3900 . ?
C68 H9 0.9300 . ?
C69 C77 1.501(18) . ?
C70 C71 1.381(8) . ?
C70 C75 1.388(8) . ?
C71 C72 1.370(7) . ?
C71 H5 0.9300 . ?
C72 C73 1.388(7) . ?
C72 H6 0.9300 . ?
C73 C74 1.398(7) . ?
C73 C76 1.495(6) . ?
C74 C75 1.366(8) . ?
C74 H10 0.9300 . ?
C75 H11 0.9300 . ?
C76 O13 1.252(5) . ?
C76 O12 1.262(5) . ?
C77 O14 1.18(2) . ?
C77 N7 1.47(2) . ?
C78 N7 1.385(9) . ?
C78 C79 1.563(16) . ?
C78 C82 1.606(19) . ?
C78 H36 0.9800 . ?
C79 C80 1.611(19) . ?
C79 H37 0.9700 . ?
C79 H38 0.9700 . ?
C80 N8 1.63(2) . ?
C80 C85 1.653(14) . ?
C80 C86 1.722(16) . ?
C81 N8 1.498(17) . ?
C81 C82 1.498(15) . ?
C81 C84 1.629(14) . ?
C81 C83 1.650(14) . ?
C82 H39 0.9700 . ?
C82 H40 0.9700 . ?
C83 H68 0.9600 . ?
C83 H69 0.9600 . ?
C83 H70 0.9600 . ?
C84 H71 0.9600 . ?
C84 H72 0.9600 . ?
C84 H73 0.9600 . ?
C85 H74 0.9600 . ?
C85 H75 0.9600 . ?
C85 H76 0.9600 . ?
C86 H77 0.9600 . ?
C86 H78 0.9600 . ?
C86 H79 0.9600 . ?
N1 Zn1 2.016(4) . ?
N2 Zn2 2.022(4) 6_565 ?
N3 H41 0.8600 . ?
N4 O5 1.277(8) . ?
N5 H42 0.8600 . ?
N6 O11 1.361(17) . ?
N7 H43 0.8600 . ?
N8 O3 1.326(13) . ?
O1 Zn1 2.008(3) 3_545 ?
O2 Zn2 2.013(3) 3_545 ?
O6 Zn1 2.055(3) . ?
O7 Zn2 2.037(3) . ?
O8 Zn1 2.017(3) . ?
O9 Zn2 1.998(3) . ?
O12 Zn2 2.051(3) 3 ?
O13 Zn1 2.030(3) 3 ?
Zn1 Zn2 2.9131(7) . ?
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
C4 C1 C3 C5 -2.6(12) . . . . ?
C44 C1 C3 C5 -176.8(7) . . . . ?
C6 C2 C4 C1 -0.9(13) . . . . ?
C3 C1 C4 C2 2.1(13) . . . . ?
C44 C1 C4 C2 176.3(8) . . . . ?
C1 C3 C5 C6 2.0(10) . . . . ?
C4 C2 C6 C5 0.3(11) . . . . ?
C4 C2 C6 C7 -177.7(7) . . . . ?
C3 C5 C6 C2 -0.8(9) . . . . ?
C3 C5 C6 C7 177.2(5) . . . . ?
C2 C6 C7 O2 -1.2(8) . . . . ?
C5 C6 C7 O2 -179.1(5) . . . . ?
C2 C6 C7 O1 177.9(6) . . . . ?
C5 C6 C7 O1 0.0(8) . . . . ?
N1 C8 C9 C10 0.5(10) . . . . ?
C8 C9 C10 C11 -0.2(10) . . . . ?
C8 C9 C10 C13 178.9(6) . . . . ?
C9 C10 C11 C12 0.5(9) . . . . ?
C13 C10 C11 C12 -178.6(6) . . . . ?
C10 C11 C12 N1 -1.0(9) . . . . ?
C11 C10 C13 C14 30.3(10) . . . . ?
C9 C10 C13 C14 -148.8(7) . . . . ?
C11 C10 C13 C18 -151.8(7) . . . . ?
C9 C10 C13 C18 29.2(10) . . . . ?
C18 C13 C14 C15 -3.4(10) . . . . ?
C10 C13 C14 C15 174.7(6) . . . . ?
C13 C14 C15 C16 0.9(10) . . . . ?
C13 C14 C15 C24 -174.9(6) . . . . ?
C14 C15 C16 C17 3.1(10) . . . . ?
C24 C15 C16 C17 178.9(7) . . . . ?
C14 C15 C16 C19 178.5(6) . . . . ?
C24 C15 C16 C19 -5.7(10) . . . . ?
C15 C16 C17 C18 -4.5(11) . . . . ?
C19 C16 C17 C18 179.8(7) . . . . ?
C16 C17 C18 C13 2.0(13) . . . . ?
C14 C13 C18 C17 1.9(11) . . . . ?
C10 C13 C18 C17 -176.2(7) . . . . ?
C15 C16 C19 C23 134.2(7) . . . . ?
C17 C16 C19 C23 -50.3(10) . . . . ?
C15 C16 C19 C20 -45.6(10) . . . . ?
C17 C16 C19 C20 129.8(7) . . . . ?
C23 C19 C20 C21 2.5(9) . . . . ?
C16 C19 C20 C21 -177.7(6) . . . . ?
C19 C20 C21 N2 0.2(9) . . . . ?
N2 C22 C23 C19 2.7(11) . . . . ?
C20 C19 C23 C22 -3.9(10) . . . . ?
C16 C19 C23 C22 176.3(7) . . . . ?
C14 C15 C24 O4 -67.2(8) . . . . ?
C16 C15 C24 O4 117.0(7) . . . . ?
C14 C15 C24 N3 117.4(6) . . . . ?
C16 C15 C24 N3 -58.4(8) . . . . ?
N3 C25 C26 C27 -178.8(8) . . . . ?
C29 C25 C26 C27 -60.4(12) . . . . ?
C25 C26 C27 N4 37.2(14) . . . . ?
C25 C26 C27 C31 -96.3(12) . . . . ?
C25 C26 C27 C30 153.6(11) . . . . ?
N3 C25 C29 C28 -179.7(10) . . . . ?
C26 C25 C29 C28 65.6(13) . . . . ?
N4 C28 C29 C25 -47.5(16) . . . . ?
C33 C28 C29 C25 -171.6(13) . . . . ?
C32 C28 C29 C25 65.1(17) . . . . ?
O8 C34 C35 C40 3.9(9) . . . . ?
O9 C34 C35 C40 -177.3(6) . . . . ?
O8 C34 C35 C36 -176.3(6) . . . . ?
O9 C34 C35 C36 2.4(9) . . . . ?
C40 C35 C36 C37 0.8(12) . . . . ?
C34 C35 C36 C37 -178.9(7) . . . . ?
C35 C36 C37 C38 -3.8(14) . . . . ?
C36 C37 C38 C39 4.2(15) . . . . ?
C36 C37 C38 C41 -177.2(9) . . . . ?
C37 C38 C39 C40 -1.5(15) . . . . ?
C41 C38 C39 C40 179.8(8) . . . . ?
C38 C39 C40 C35 -1.4(14) . . . . ?
C36 C35 C40 C39 1.8(12) . . . . ?
C34 C35 C40 C39 -178.5(7) . . . . ?
C39 C38 C41 C42 133.5(11) . . . . ?
C37 C38 C41 C42 -45.1(15) . . . . ?
C39 C38 C41 C46 -46.6(16) . . . . ?
C37 C38 C41 C46 134.8(11) . . . . ?
C46 C41 C42 C43 3.6(18) . . . . ?
C38 C41 C42 C43 -176.4(10) . . . . ?
C41 C42 C43 C44 2.8(17) . . . . ?
C42 C43 C44 C45 -7.7(16) . . . . ?
C42 C43 C44 C1 178.0(9) . . . . ?
C3 C1 C44 C45 47.4(14) . . . . ?
C4 C1 C44 C45 -126.8(11) . . . . ?
C3 C1 C44 C43 -138.7(9) . . . . ?
C4 C1 C44 C43 47.2(13) . . . . ?
C43 C44 C45 C46 6.6(19) . . . . ?
C1 C44 C45 C46 -179.4(11) . . . . ?
C44 C45 C46 C41 0(2) . . . . ?
C44 C45 C46 C47 -147.7(16) . . . . ?
C42 C41 C46 C45 -5.1(19) . . . . ?
C38 C41 C46 C45 175.0(11) . . . . ?
C42 C41 C46 C47 139.3(18) . . . . ?
C38 C41 C46 C47 -41(2) . . . . ?
C45 C46 C47 N5 135(3) . . . . ?
C41 C46 C47 N5 -12(4) . . . . ?
C45 C46 C47 O10 -54(3) . . . . ?
C41 C46 C47 O10 160(2) . . . . ?
N5 C48 C49 C50 -165(2) . . . . ?
C52 C48 C49 C50 63.5(19) . . . . ?
C48 C49 C50 N6 -56.1(18) . . . . ?
C48 C49 C50 C53 178.5(16) . . . . ?
C48 C49 C50 C54 67.9(18) . . . . ?
N5 C48 C52 C51 175(2) . . . . ?
C49 C48 C52 C51 -59(2) . . . . ?
N6 C51 C52 C48 45(2) . . . . ?
C56 C51 C52 C48 -85(2) . . . . ?
C55 C51 C52 C48 142(2) . . . . ?
O6 C57 C58 C59 170.2(6) . . . . ?
O7 C57 C58 C59 -10.3(9) . . . . ?
O6 C57 C58 C63 -7.6(9) . . . . ?
O7 C57 C58 C63 171.9(6) . . . . ?
C63 C58 C59 C60 3.6(11) . . . . ?
C57 C58 C59 C60 -174.2(6) . . . . ?
C58 C59 C60 C61 -1.6(12) . . . . ?
C59 C60 C61 C62 -2.0(13) . . . . ?
C59 C60 C61 C64 -176.5(8) . . . . ?
C60 C61 C62 C63 3.6(15) . . . . ?
C64 C61 C62 C63 178.0(9) . . . . ?
C59 C58 C63 C62 -2.1(12) . . . . ?
C57 C58 C63 C62 175.7(8) . . . . ?
C61 C62 C63 C58 -1.5(15) . . . . ?
C62 C61 C64 C65 -154.0(8) . . . . ?
C60 C61 C64 C65 20.2(11) . . . . ?
C62 C61 C64 C69 29.6(12) . . . . ?
C60 C61 C64 C69 -156.2(7) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C61 C64 C65 C66 -176.3(7) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 176.0(6) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C70 C67 C68 C69 -176.0(6) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C67 C68 C69 C77 162.4(14) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C61 C64 C69 C68 176.4(7) . . . . ?
C65 C64 C69 C77 -161.1(16) . . . . ?
C61 C64 C69 C77 15.2(16) . . . . ?
C68 C67 C70 C71 156.1(6) . . . . ?
C66 C67 C70 C71 -19.9(9) . . . . ?
C68 C67 C70 C75 -24.3(10) . . . . ?
C66 C67 C70 C75 159.7(7) . . . . ?
C75 C70 C71 C72 -3.8(11) . . . . ?
C67 C70 C71 C72 175.8(6) . . . . ?
C70 C71 C72 C73 2.0(9) . . . . ?
C71 C72 C73 C74 0.9(9) . . . . ?
C71 C72 C73 C76 -178.6(5) . . . . ?
C72 C73 C74 C75 -1.8(10) . . . . ?
C76 C73 C74 C75 177.7(6) . . . . ?
C73 C74 C75 C70 -0.1(12) . . . . ?
C71 C70 C75 C74 2.9(12) . . . . ?
C67 C70 C75 C74 -176.7(7) . . . . ?
C72 C73 C76 O13 -170.1(5) . . . . ?
C74 C73 C76 O13 10.5(8) . . . . ?
C72 C73 C76 O12 9.4(7) . . . . ?
C74 C73 C76 O12 -170.0(5) . . . . ?
C68 C69 C77 O14 -118(3) . . . . ?
C64 C69 C77 O14 44(4) . . . . ?
C68 C69 C77 N7 65(2) . . . . ?
C64 C69 C77 N7 -133.3(14) . . . . ?
N7 C78 C79 C80 -169.0(16) . . . . ?
C82 C78 C79 C80 78.5(16) . . . . ?
C78 C79 C80 N8 -70.9(15) . . . . ?
C78 C79 C80 C85 -158.4(16) . . . . ?
C78 C79 C80 C86 61(2) . . . . ?
N8 C81 C82 C78 58.4(18) . . . . ?
C84 C81 C82 C78 -82.3(15) . . . . ?
C83 C81 C82 C78 169.5(14) . . . . ?
N7 C78 C82 C81 -173.9(13) . . . . ?
C79 C78 C82 C81 -68.8(15) . . . . ?
C9 C8 N1 C12 -1.0(9) . . . . ?
C9 C8 N1 Zn1 179.3(5) . . . . ?
C11 C12 N1 C8 1.2(8) . . . . ?
C11 C12 N1 Zn1 -179.0(4) . . . . ?
C20 C21 N2 C22 -1.6(8) . . . . ?
C20 C21 N2 Zn2 171.8(4) . . . 6_565 ?
C23 C22 N2 C21 0.1(9) . . . . ?
C23 C22 N2 Zn2 -173.3(5) . . . 6_565 ?
O4 C24 N3 C25 -13.9(10) . . . . ?
C15 C24 N3 C25 161.1(6) . . . . ?
C29 C25 N3 C24 111.6(10) . . . . ?
C26 C25 N3 C24 -138.7(8) . . . . ?
C26 C27 N4 O5 171.7(10) . . . . ?
C31 C27 N4 O5 -53.6(14) . . . . ?
C30 C27 N4 O5 56.5(12) . . . . ?
C26 C27 N4 C28 -13.6(18) . . . . ?
C31 C27 N4 C28 121.1(13) . . . . ?
C30 C27 N4 C28 -128.9(12) . . . . ?
C33 C28 N4 O5 -44.6(14) . . . . ?
C29 C28 N4 O5 -167.1(10) . . . . ?
C32 C28 N4 O5 70.9(13) . . . . ?
C33 C28 N4 C27 140.7(12) . . . . ?
C29 C28 N4 C27 18.2(18) . . . . ?
C32 C28 N4 C27 -103.8(13) . . . . ?
O10 C47 N5 C48 -14(5) . . . . ?
C46 C47 N5 C48 158(3) . . . . ?
C52 C48 N5 C47 -61(5) . . . . ?
C49 C48 N5 C47 -179(3) . . . . ?
C52 C51 N6 O11 170.1(18) . . . . ?
C56 C51 N6 O11 -69(2) . . . . ?
C55 C51 N6 O11 77(2) . . . . ?
C52 C51 N6 C50 -30(2) . . . . ?
C56 C51 N6 C50 91.1(19) . . . . ?
C55 C51 N6 C50 -123.0(15) . . . . ?
C49 C50 N6 O11 -163.8(18) . . . . ?
C53 C50 N6 O11 -43.1(19) . . . . ?
C54 C50 N6 O11 71(2) . . . . ?
C49 C50 N6 C51 35.6(19) . . . . ?
C53 C50 N6 C51 156.3(14) . . . . ?
C54 C50 N6 C51 -89.3(19) . . . . ?
C79 C78 N7 C77 158.4(18) . . . . ?
C82 C78 N7 C77 -100(2) . . . . ?
O14 C77 N7 C78 1(4) . . . . ?
C69 C77 N7 C78 179.0(15) . . . . ?
C82 C81 N8 O3 157.2(16) . . . . ?
C84 C81 N8 O3 -82(2) . . . . ?
C83 C81 N8 O3 45.4(19) . . . . ?
C82 C81 N8 C80 -52.2(19) . . . . ?
C84 C81 N8 C80 69(2) . . . . ?
C83 C81 N8 C80 -164.0(12) . . . . ?
C79 C80 N8 O3 -155.0(15) . . . . ?
C85 C80 N8 O3 -55.8(17) . . . . ?
C86 C80 N8 O3 69.6(19) . . . . ?
C79 C80 N8 C81 54.8(17) . . . . ?
C85 C80 N8 C81 154.0(13) . . . . ?
C86 C80 N8 C81 -80.6(18) . . . . ?
O2 C7 O1 Zn1 -2.1(7) . . . 3_545 ?
C6 C7 O1 Zn1 178.9(3) . . . 3_545 ?
O1 C7 O2 Zn2 2.4(8) . . . 3_545 ?
C6 C7 O2 Zn2 -178.7(3) . . . 3_545 ?
O7 C57 O6 Zn1 11.7(10) . . . . ?
C58 C57 O6 Zn1 -168.9(4) . . . . ?
O6 C57 O7 Zn2 -3.0(7) . . . . ?
C58 C57 O7 Zn2 177.5(4) . . . . ?
O9 C34 O8 Zn1 7.7(8) . . . . ?
C35 C34 O8 Zn1 -173.7(4) . . . . ?
O8 C34 O9 Zn2 -1.3(8) . . . . ?
C35 C34 O9 Zn2 -179.9(4) . . . . ?
O13 C76 O12 Zn2 -8.8(8) . . . 3 ?
C73 C76 O12 Zn2 171.7(3) . . . 3 ?
O12 C76 O13 Zn1 8.8(6) . . . 3 ?
C73 C76 O13 Zn1 -171.7(3) . . . 3 ?
