#------------------------------------------------------------------------------
#$Date: 2022-09-05 05:27:55 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130646.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_7130646
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, +14[C2 H3 N]'
_chemical_formula_sum            'C114 H129 N22 O14 Zn2'
_chemical_formula_weight         2162.20
_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-2018/3
_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.005(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.2351(10)
_cell_length_b                   28.6675(10)
_cell_length_c                   36.1762(13)
_cell_measurement_reflns_used    61415
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      1.23
_cell_volume                     26707.6(18)
_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-2018/3 (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 0.997
_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  0.0994
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_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            99557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        14.340
_diffrn_reflns_theta_max         15.548
_diffrn_reflns_theta_min         0.666
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_description       block
_exptl_crystal_F_000             6648
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         30528
_refine_ls_number_restraints     740
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1939P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2859
_refine_ls_wR_factor_ref         0.3187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17119
_reflns_number_total             30528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02772k2.cif
_cod_data_source_block           DT-PCP-ACN
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7130646
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.998
_shelx_estimated_absorpt_t_max   0.998
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 0.3617(2) 0.53955(16) 0.52692(13) 0.0498(12) Uani 1 1 d . . . . .
H12 H 0.336625 0.559340 0.512276 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3599(2) 0.53359(19) 0.56441(14) 0.0620(15) Uani 1 1 d . . . . .
H13 H 0.334217 0.549067 0.575206 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3967(2) 0.50412(16) 0.58658(12) 0.0486(11) Uani 1 1 d . . . . .
C4 C 0.4330(2) 0.48293(15) 0.56898(12) 0.0452(10) Uani 1 1 d . . . . .
H14 H 0.458752 0.463151 0.582932 0.054 Uiso 1 1 calc R U . . .
C5 C 0.43181(18) 0.49054(15) 0.53114(12) 0.0415(10) Uani 1 1 d . . . . .
H15 H 0.456628 0.475111 0.519472 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3958(2) 0.49658(17) 0.62669(13) 0.0548(13) Uani 1 1 d . . . . .
C7 C 0.3765(3) 0.5312(2) 0.64789(15) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.365654 0.560493 0.636753 0.092 Uiso 1 1 calc R U . . .
C8 C 0.3735(3) 0.5226(2) 0.68481(15) 0.0761(19) Uani 1 1 d . . . . .
H17 H 0.360593 0.546348 0.698891 0.091 Uiso 1 1 calc R U . . .
C9 C 0.3885(2) 0.48047(19) 0.70206(14) 0.0599(14) Uani 1 1 d . . . . .
C10 C 0.4086(2) 0.44615(17) 0.68078(12) 0.0479(11) Uani 1 1 d . . . . .
C11 C 0.4125(2) 0.45507(17) 0.64403(13) 0.0511(12) Uani 1 1 d . . . . .
H18 H 0.427012 0.432010 0.630278 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3377(2) 0.48226(19) 0.79194(13) 0.0560(13) Uani 1 1 d . . . . .
H19 H 0.306595 0.490626 0.800144 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3398(2) 0.4871(2) 0.75452(13) 0.0648(15) Uani 1 1 d . . . . .
H20 H 0.310729 0.499008 0.737357 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3844(2) 0.47440(17) 0.74190(13) 0.0543(13) Uani 1 1 d . . . . .
C15 C 0.4266(2) 0.45698(15) 0.76874(13) 0.0456(10) Uani 1 1 d . . . . .
H21 H 0.457895 0.447802 0.761289 0.055 Uiso 1 1 calc R U . . .
C16 C 0.42140(19) 0.45354(15) 0.80573(12) 0.0419(10) Uani 1 1 d . . . . .
H22 H 0.449747 0.441780 0.823635 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4251(2) 0.39828(17) 0.69780(12) 0.0523(12) Uani 1 1 d . . . . .
C18 C 0.3937(4) 0.3314(3) 0.7303(2) 0.099(2) Uani 1 1 d . U . . .
H82 H 0.431513 0.323651 0.734365 0.119 Uiso 1 1 calc R U . . .
C19 C 0.3819(6) 0.3376(3) 0.7651(2) 0.200(6) Uani 1 1 d D U . . .
H70 H 0.344072 0.343043 0.762386 0.240 Uiso 1 1 calc R U . . .
H71 H 0.400062 0.365719 0.776909 0.240 Uiso 1 1 calc R U . . .
C20 C 0.3983(6) 0.2928(3) 0.7926(2) 0.212(6) Uani 1 1 d D U . . .
C21 C 0.3581(6) 0.2474(4) 0.7328(3) 0.222(6) Uani 1 1 d D U . . .
C22 C 0.3654(7) 0.2906(3) 0.7118(3) 0.209(6) Uani 1 1 d D U . . .
H72 H 0.330347 0.301654 0.699948 0.251 Uiso 1 1 calc R U . . .
H73 H 0.383049 0.281354 0.691105 0.251 Uiso 1 1 calc R U . . .
C23 C 0.4558(6) 0.2718(5) 0.7977(5) 0.260(10) Uani 1 1 d D U . . .
H34 H 0.480751 0.294449 0.810851 0.391 Uiso 1 1 calc R U . . .
H35 H 0.457818 0.242903 0.812361 0.391 Uiso 1 1 calc R U . . .
H36 H 0.463854 0.265125 0.772843 0.391 Uiso 1 1 calc R U . . .
C24 C 0.3787(7) 0.3090(4) 0.8276(3) 0.214(7) Uani 1 1 d D U . . .
H37 H 0.402131 0.332802 0.840792 0.321 Uiso 1 1 calc R U . . .
H38 H 0.343744 0.322151 0.820135 0.321 Uiso 1 1 calc R U . . .
H39 H 0.377472 0.282339 0.844428 0.321 Uiso 1 1 calc R U . . .
C25 C 0.4019(7) 0.2144(4) 0.7239(4) 0.252(9) Uani 1 1 d D U . . .
H40 H 0.396917 0.209376 0.696678 0.378 Uiso 1 1 calc R U . . .
H41 H 0.435877 0.228931 0.732855 0.378 Uiso 1 1 calc R U . . .
H42 H 0.400379 0.184454 0.736665 0.378 Uiso 1 1 calc R U . . .
C26 C 0.3057(8) 0.2213(6) 0.7216(5) 0.350(14) Uani 1 1 d D U . . .
H43 H 0.299643 0.213827 0.694687 0.525 Uiso 1 1 calc R U . . .
H44 H 0.306695 0.192467 0.736225 0.525 Uiso 1 1 calc R U . . .
H45 H 0.277478 0.241260 0.726766 0.525 Uiso 1 1 calc R U . . .
C27 C 0.3092(2) 0.47262(14) 0.40276(14) 0.0479(11) Uani 1 1 d . . . . .
C28 C 0.2696(2) 0.43689(17) 0.40445(14) 0.0570(13) Uani 1 1 d . . . . .
C29 C 0.2527(3) 0.4287(2) 0.43794(16) 0.081(2) Uani 1 1 d . . . . .
H1 H 0.264170 0.448089 0.459167 0.097 Uiso 1 1 calc R U . . .
C30 C 0.2193(3) 0.3923(3) 0.44036(18) 0.101(3) Uani 1 1 d . . . . .
H2 H 0.208981 0.386667 0.463741 0.121 Uiso 1 1 calc R U . . .
C31 C 0.2004(3) 0.3642(2) 0.41064(17) 0.0746(18) Uani 1 1 d . . . . .
C32 C 0.2144(3) 0.3741(2) 0.37717(18) 0.079(2) Uani 1 1 d . . . . .
H3 H 0.201048 0.355587 0.355716 0.095 Uiso 1 1 calc R U . . .
C33 C 0.2483(3) 0.41101(19) 0.37371(15) 0.0696(17) Uani 1 1 d . . . . .
H4 H 0.256411 0.418053 0.349831 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1642(2) 0.32405(17) 0.41333(14) 0.086(2) Uani 1 1 d G U . . .
C35 C 0.1668(2) 0.2998(2) 0.44688(12) 0.141(4) Uani 1 1 d G U . . .
C36 C 0.1336(3) 0.26235(19) 0.44861(12) 0.161(5) Uani 1 1 d G U . . .
H5 H 0.135285 0.245750 0.471540 0.193 Uiso 1 1 calc R U . . .
C37 C 0.0979(2) 0.24925(16) 0.41678(14) 0.0757(19) Uani 1 1 d G U . . .
C38 C 0.0954(3) 0.2735(2) 0.38323(13) 0.216(6) Uani 1 1 d G U . . .
H6 H 0.070954 0.264593 0.361482 0.259 Uiso 1 1 calc R U . . .
C39 C 0.1285(3) 0.3109(2) 0.38151(12) 0.221(7) Uani 1 1 d G U . . .
H7 H 0.126822 0.327550 0.358575 0.265 Uiso 1 1 calc R U . . .
C40 C 0.0629(2) 0.20811(18) 0.41837(16) 0.0620(14) Uani 1 1 d . . . . .
C41 C 0.0437(2) 0.18216(19) 0.38567(15) 0.0652(16) Uani 1 1 d . . . . .
H8 H 0.054043 0.190065 0.362677 0.078 Uiso 1 1 calc R U . . .
C42 C 0.0106(2) 0.14593(16) 0.38656(13) 0.0502(12) Uani 1 1 d . . . . .
H9 H -0.003162 0.129820 0.363904 0.060 Uiso 1 1 calc R U . . .
C43 C -0.00372(19) 0.13183(14) 0.42033(13) 0.0447(10) Uani 1 1 d . . . . .
C44 C 0.0164(2) 0.15662(18) 0.45327(14) 0.0617(15) Uani 1 1 d . . . . .
H10 H 0.007608 0.147663 0.476559 0.074 Uiso 1 1 calc R U . . .
C45 C 0.0490(3) 0.1941(2) 0.45176(16) 0.0724(18) Uani 1 1 d . . . . .
H11 H 0.062179 0.210803 0.474237 0.087 Uiso 1 1 calc R U . . .
C46 C -0.04062(17) 0.09188(13) 0.42113(12) 0.0379(9) Uani 1 1 d . . . . .
C47 C 0.2099(6) 0.3063(4) 0.4797(3) 0.146(4) Uani 1 1 d . . . . .
C48 C 0.2272(5) 0.3176(4) 0.5476(3) 0.149(4) Uani 1 1 d D U . . .
H83 H 0.259158 0.298206 0.548810 0.179 Uiso 1 1 calc R U . . .
C49 C 0.2393(5) 0.3693(3) 0.5563(3) 0.144(4) Uani 1 1 d D U . . .
H74 H 0.255612 0.382642 0.536160 0.172 Uiso 1 1 calc R U . . .
H75 H 0.206285 0.386162 0.555991 0.172 Uiso 1 1 calc R U . . .
C50 C 0.2750(4) 0.3779(3) 0.5940(3) 0.127(3) Uani 1 1 d D U . . .
C51 C 0.2309(6) 0.3067(5) 0.6183(3) 0.190(5) Uani 1 1 d D U . . .
C52 C 0.1975(5) 0.3061(5) 0.5786(3) 0.189(5) Uani 1 1 d D U . . .
H76 H 0.168908 0.328857 0.577557 0.227 Uiso 1 1 calc R U . . .
H77 H 0.181771 0.274788 0.573687 0.227 Uiso 1 1 calc R U . . .
C53 C 0.1972(7) 0.3046(7) 0.6488(4) 0.252(8) Uani 1 1 d D U . . .
H46 H 0.179451 0.274372 0.647578 0.378 Uiso 1 1 calc R U . . .
H47 H 0.219275 0.308420 0.673713 0.378 Uiso 1 1 calc R U . . .
H48 H 0.171313 0.329662 0.644538 0.378 Uiso 1 1 calc R U . . .
C55 C 0.3306(5) 0.3645(5) 0.5889(5) 0.230(7) Uani 1 1 d D U . . .
H49 H 0.331642 0.331240 0.582860 0.345 Uiso 1 1 calc R U . . .
H50 H 0.339938 0.382914 0.568348 0.345 Uiso 1 1 calc R U . . .
H51 H 0.355356 0.370931 0.612271 0.345 Uiso 1 1 calc R U . . .
C56 C 0.2740(5) 0.4310(4) 0.6036(4) 0.193(6) Uani 1 1 d D U . . .
H52 H 0.287462 0.449051 0.584559 0.290 Uiso 1 1 calc R U . . .
H53 H 0.238233 0.440659 0.603909 0.290 Uiso 1 1 calc R U . . .
H54 H 0.295679 0.436682 0.628436 0.290 Uiso 1 1 calc R U . . .
C57 C 0.44972(18) 0.46260(12) 0.41607(12) 0.0391(9) Uani 1 1 d . . . . .
C58 C 0.4860(2) 0.42299(14) 0.41520(13) 0.0467(11) Uani 1 1 d . . . . .
C59 C 0.5131(2) 0.40301(14) 0.44885(14) 0.0502(12) Uani 1 1 d . . . . .
H23 H 0.506524 0.413404 0.472427 0.060 Uiso 1 1 calc R U . . .
C60 C 0.5489(3) 0.36870(19) 0.44763(17) 0.0707(17) Uani 1 1 d . . . . .
H24 H 0.567451 0.355834 0.470492 0.085 Uiso 1 1 calc R U . . .
C61 C 0.5586(3) 0.35256(19) 0.41404(19) 0.0733(17) Uani 1 1 d . . . . .
C62 C 0.5321(3) 0.3724(2) 0.38060(19) 0.087(2) Uani 1 1 d . . . . .
H25 H 0.538890 0.361763 0.357149 0.105 Uiso 1 1 calc R U . . .
C63 C 0.4962(3) 0.4072(2) 0.38133(15) 0.0745(19) Uani 1 1 d . . . . .
H26 H 0.478342 0.420472 0.358410 0.089 Uiso 1 1 calc R U . . .
C64 C 0.59824(17) 0.31526(15) 0.41172(16) 0.087(2) Uani 1 1 d G U . . .
C65 C 0.6478(2) 0.32079(16) 0.43321(17) 0.150(4) Uani 1 1 d G U . . .
H31 H 0.655615 0.347337 0.448989 0.180 Uiso 1 1 calc R U . . .
C66 C 0.68579(16) 0.28749(19) 0.43162(17) 0.168(5) Uani 1 1 d G U . . .
C67 C 0.67429(18) 0.24865(16) 0.40853(16) 0.109(3) Uani 1 1 d G U . . .
C68 C 0.6248(2) 0.24311(15) 0.38704(16) 0.110(3) Uani 1 1 d G U . . .
H32 H 0.616912 0.216566 0.371258 0.132 Uiso 1 1 calc R U . . .
C69 C 0.58674(16) 0.27641(17) 0.38863(15) 0.117(3) Uani 1 1 d G U . . .
H33 H 0.552894 0.272630 0.373940 0.141 Uiso 1 1 calc R U . . .
C70 C 0.8227(2) 0.09814(14) 0.41512(13) 0.0456(11) Uani 1 1 d . . . . .
C71 C 0.7838(2) 0.13685(18) 0.41391(15) 0.0631(15) Uani 1 1 d . . . . .
C72 C 0.7575(3) 0.1544(2) 0.38004(18) 0.088(2) Uani 1 1 d . . . . .
H27 H 0.764162 0.141532 0.357239 0.106 Uiso 1 1 calc R U . . .
C73 C 0.7223(3) 0.1897(3) 0.3784(2) 0.108(3) Uani 1 1 d . . . . .
H28 H 0.704889 0.201185 0.354642 0.130 Uiso 1 1 calc R U . . .
C74 C 0.7119(3) 0.2089(2) 0.4115(2) 0.106(3) Uani 1 1 d . . . . .
C75 C 0.7346(4) 0.1891(3) 0.4460(2) 0.115(3) Uani 1 1 d . . . . .
H29 H 0.724473 0.199319 0.468501 0.137 Uiso 1 1 calc R U . . .
C76 C 0.7723(3) 0.1538(2) 0.44746(17) 0.085(2) Uani 1 1 d . . . . .
H30 H 0.789663 0.141814 0.470986 0.102 Uiso 1 1 calc R U . . .
C77 C 0.7438(9) 0.2943(9) 0.4563(6) 0.332(11) Uani 1 1 d D U . . .
C78 C 0.8319(5) 0.3139(7) 0.4406(5) 0.257(8) Uani 1 1 d D U . . .
H84 H 0.836695 0.347267 0.448497 0.308 Uiso 1 1 calc R U . . .
C79 C 0.8599(6) 0.2812(7) 0.4679(4) 0.246(8) Uani 1 1 d D U . . .
H78 H 0.860085 0.250161 0.455916 0.296 Uiso 1 1 calc R U . . .
H79 H 0.841242 0.278065 0.489146 0.296 Uiso 1 1 calc R U . . .
C80 C 0.8626(7) 0.2993(8) 0.4058(4) 0.314(10) Uani 1 1 d D U . . .
H80 H 0.866539 0.265019 0.404502 0.377 Uiso 1 1 calc R U . . .
H81 H 0.843288 0.310650 0.381281 0.377 Uiso 1 1 calc R U . . .
C81 C 0.9188(6) 0.2965(6) 0.4843(4) 0.258(7) Uani 1 1 d D U . . .
C82 C 0.9143(8) 0.3355(7) 0.5135(7) 0.345(14) Uani 1 1 d D U . . .
H55 H 0.893381 0.324207 0.531354 0.517 Uiso 1 1 calc R U . . .
H56 H 0.949026 0.343943 0.527089 0.517 Uiso 1 1 calc R U . . .
H57 H 0.897585 0.363039 0.500297 0.517 Uiso 1 1 calc R U . . .
C83 C 0.9478(9) 0.2566(8) 0.5105(7) 0.387(16) Uani 1 1 d D U . . .
H58 H 0.932237 0.253357 0.532917 0.580 Uiso 1 1 calc R U . . .
H59 H 0.944608 0.226998 0.496642 0.580 Uiso 1 1 calc R U . . .
H60 H 0.984648 0.264638 0.518149 0.580 Uiso 1 1 calc R U . . .
C84 C 0.9174(6) 0.3238(8) 0.4162(4) 0.267(8) Uani 1 1 d D U . . .
C85 C 0.9225(13) 0.3771(8) 0.4229(9) 0.47(2) Uani 1 1 d D U . . .
H61 H 0.904795 0.393602 0.400305 0.709 Uiso 1 1 calc R U . . .
H62 H 0.906639 0.385713 0.444334 0.709 Uiso 1 1 calc R U . . .
H63 H 0.959316 0.385794 0.428158 0.709 Uiso 1 1 calc R U . . .
C86 C 0.9535(8) 0.3012(7) 0.3906(6) 0.300(10) Uani 1 1 d D U . . .
H64 H 0.943258 0.312818 0.364804 0.450 Uiso 1 1 calc R U . . .
H65 H 0.989754 0.309753 0.400490 0.450 Uiso 1 1 calc R U . . .
H66 H 0.949924 0.267227 0.390810 0.450 Uiso 1 1 calc R U . . .
N1 N 0.39684(15) 0.51900(11) 0.51001(9) 0.0372(8) Uani 1 1 d . . . . .
N2 N 0.37810(15) 0.46609(11) 0.81753(10) 0.0389(8) Uani 1 1 d . . . . .
N3 N 0.3861(2) 0.37364(17) 0.70687(12) 0.0679(13) Uani 1 1 d . U . . .
H85 H 0.354094 0.383185 0.698352 0.081 Uiso 1 1 calc R U . . .
N4 N 0.3628(4) 0.2565(2) 0.77246(19) 0.128(3) Uani 1 1 d . U . . .
N5 N 0.1910(4) 0.3126(4) 0.5126(3) 0.175(4) Uani 1 1 d . U . . .
H86 H 0.157295 0.313594 0.512053 0.211 Uiso 1 1 calc R U . . .
N6 N 0.2543(5) 0.3530(4) 0.6238(3) 0.173(4) Uani 1 1 d . U . . .
N7 N 0.7745(6) 0.3000(6) 0.4266(4) 0.277(8) Uani 1 1 d D U . . .
H87 H 0.761184 0.295895 0.402598 0.332 Uiso 1 1 calc R U . . .
N8 N 0.9459(6) 0.2972(7) 0.4525(4) 0.243(6) Uani 1 1 d D U . . .
O1 O 0.47040(17) 0.38614(12) 0.70261(10) 0.0623(10) Uani 1 1 d . . . . .
O2 O 0.3571(3) 0.2212(2) 0.79374(19) 0.163(3) Uani 1 1 d . U . . .
O3 O 0.2588(4) 0.3014(3) 0.4795(3) 0.192(4) Uani 1 1 d . . . . .
O4 O 0.2774(5) 0.3616(4) 0.6592(3) 0.219(4) Uani 1 1 d . U . . .
O5 O 0.33348(13) 0.48872(10) 0.43368(9) 0.0476(8) Uani 1 1 d . . . . .
O6 O 0.31722(15) 0.48550(12) 0.37083(9) 0.0568(9) Uani 1 1 d . . . . .
O7 O -0.04690(13) 0.07716(10) 0.45236(8) 0.0451(7) Uani 1 1 d . . . . .
O8 O -0.06244(14) 0.07609(11) 0.38946(9) 0.0524(8) Uani 1 1 d . . . . .
O9 O 0.42686(15) 0.47854(11) 0.38524(9) 0.0555(9) Uani 1 1 d . . . . .
O10 O 0.44376(13) 0.47710(9) 0.44805(8) 0.0440(7) Uani 1 1 d . . . . .
O11 O 0.82942(15) 0.08276(11) 0.38410(9) 0.0552(9) Uani 1 1 d . . . . .
O12 O 0.84551(14) 0.08437(10) 0.44708(9) 0.0510(8) Uani 1 1 d . . . . .
O13 O 0.7528(6) 0.3385(5) 0.4684(4) 0.258(6) Uani 1 1 d . U . . .
O14 O 1.0010(7) 0.3034(4) 0.4586(5) 0.326(9) Uani 1 1 d D U . . .
Zn1 Zn 0.39577(2) 0.53012(2) 0.45508(2) 0.03163(14) Uani 1 1 d . . . . .
Zn2 Zn 0.37623(2) 0.53168(2) 0.37311(2) 0.03124(14) Uani 1 1 d . . . . .
C54 C 0.2733(6) 0.2668(6) 0.6298(5) 0.314(13) Uani 1 1 d D U . . .
H67 H 0.256580 0.236203 0.625908 0.471 Uiso 1 1 calc R U . . .
H68 H 0.299870 0.269453 0.614209 0.471 Uiso 1 1 calc R U . . .
H69 H 0.289564 0.270379 0.656401 0.471 Uiso 1 1 calc R 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'
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'
H H 0.0000 0.0000 '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 123.6(5) . . ?
N1 C1 H12 118.2 . . ?
C2 C1 H12 118.2 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H13 120.5 . . ?
C3 C2 H13 120.5 . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 C6 122.1(4) . . ?
C2 C3 C6 120.6(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H14 120.0 . . ?
C3 C4 H14 120.0 . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 H15 118.6 . . ?
C4 C5 H15 118.6 . . ?
C11 C6 C7 118.6(4) . . ?
C11 C6 C3 120.8(4) . . ?
C7 C6 C3 120.6(4) . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H16 120.1 . . ?
C6 C7 H16 120.1 . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 H17 119.0 . . ?
C9 C8 H17 119.0 . . ?
C8 C9 C10 117.9(4) . . ?
C8 C9 C14 118.4(4) . . ?
C10 C9 C14 123.7(4) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 C17 119.1(4) . . ?
C9 C10 C17 120.8(4) . . ?
C10 C11 C6 121.7(4) . . ?
C10 C11 H18 119.2 . . ?
C6 C11 H18 119.2 . . ?
N2 C12 C13 122.5(5) . . ?
N2 C12 H19 118.8 . . ?
C13 C12 H19 118.8 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H20 120.2 . . ?
C14 C13 H20 120.2 . . ?
C13 C14 C15 117.7(4) . . ?
C13 C14 C9 121.0(5) . . ?
C15 C14 C9 121.2(5) . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H21 120.5 . . ?
C14 C15 H21 120.5 . . ?
N2 C16 C15 122.6(4) . . ?
N2 C16 H22 118.7 . . ?
C15 C16 H22 118.7 . . ?
O1 C17 N3 125.9(5) . . ?
O1 C17 C10 120.5(5) . . ?
N3 C17 C10 113.6(5) . . ?
C19 C18 N3 113.3(7) . . ?
C19 C18 C22 109.8(7) . . ?
N3 C18 C22 112.9(7) . . ?
C19 C18 H82 106.8 . . ?
N3 C18 H82 106.8 . . ?
C22 C18 H82 106.8 . . ?
C18 C19 C20 112.3(8) . . ?
C18 C19 H70 109.1 . . ?
C20 C19 H70 109.1 . . ?
C18 C19 H71 109.1 . . ?
C20 C19 H71 109.1 . . ?
H70 C19 H71 107.9 . . ?
N4 C20 C24 109.7(10) . . ?
N4 C20 C23 106.3(10) . . ?
C24 C20 C23 118.7(12) . . ?
N4 C20 C19 100.5(9) . . ?
C24 C20 C19 100.1(9) . . ?
C23 C20 C19 120.0(10) . . ?
N4 C21 C22 111.3(8) . . ?
N4 C21 C25 112.8(11) . . ?
C22 C21 C25 103.0(11) . . ?
N4 C21 C26 104.6(10) . . ?
C22 C21 C26 117.6(13) . . ?
C25 C21 C26 107.8(12) . . ?
C21 C22 C18 122.2(9) . . ?
C21 C22 H72 106.8 . . ?
C18 C22 H72 106.8 . . ?
C21 C22 H73 106.8 . . ?
C18 C22 H73 106.8 . . ?
H72 C22 H73 106.6 . . ?
C20 C23 H34 109.5 . . ?
C20 C23 H35 109.5 . . ?
H34 C23 H35 109.5 . . ?
C20 C23 H36 109.5 . . ?
H34 C23 H36 109.5 . . ?
H35 C23 H36 109.5 . . ?
C20 C24 H37 109.5 . . ?
C20 C24 H38 109.5 . . ?
H37 C24 H38 109.5 . . ?
C20 C24 H39 109.5 . . ?
H37 C24 H39 109.5 . . ?
H38 C24 H39 109.5 . . ?
C21 C25 H40 109.5 . . ?
C21 C25 H41 109.5 . . ?
H40 C25 H41 109.5 . . ?
C21 C25 H42 109.5 . . ?
H40 C25 H42 109.5 . . ?
H41 C25 H42 109.5 . . ?
C21 C26 H43 109.5 . . ?
C21 C26 H44 109.5 . . ?
H43 C26 H44 109.5 . . ?
C21 C26 H45 109.5 . . ?
H43 C26 H45 109.5 . . ?
H44 C26 H45 109.5 . . ?
O5 C27 O6 123.8(4) . . ?
O5 C27 C28 117.3(4) . . ?
O6 C27 C28 118.9(4) . . ?
C33 C28 C29 118.0(5) . . ?
C33 C28 C27 121.9(5) . . ?
C29 C28 C27 120.1(5) . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H1 120.0 . . ?
C28 C29 H1 120.0 . . ?
C31 C30 C29 122.7(6) . . ?
C31 C30 H2 118.7 . . ?
C29 C30 H2 118.7 . . ?
C30 C31 C32 117.4(5) . . ?
C30 C31 C34 122.8(5) . . ?
C32 C31 C34 119.8(5) . . ?
C31 C32 C33 121.3(5) . . ?
C31 C32 H3 119.3 . . ?
C33 C32 H3 119.3 . . ?
C28 C33 C32 120.4(5) . . ?
C28 C33 H4 119.8 . . ?
C32 C33 H4 119.8 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C31 120.9(4) . . ?
C39 C34 C31 119.1(4) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C47 122.4(6) . . ?
C36 C35 C47 116.7(5) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H5 120.0 . . ?
C35 C36 H5 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C40 119.9(4) . . ?
C36 C37 C40 120.0(4) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H6 120.0 . . ?
C37 C38 H6 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H7 120.0 . . ?
C34 C39 H7 120.0 . . ?
C45 C40 C41 117.9(5) . . ?
C45 C40 C37 121.7(5) . . ?
C41 C40 C37 120.4(5) . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 H8 119.6 . . ?
C40 C41 H8 119.6 . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 H9 119.4 . . ?
C43 C42 H9 119.4 . . ?
C44 C43 C42 118.3(4) . . ?
C44 C43 C46 120.6(4) . . ?
C42 C43 C46 121.1(4) . . ?
C45 C44 C43 119.8(5) . . ?
C45 C44 H10 120.1 . . ?
C43 C44 H10 120.1 . . ?
C44 C45 C40 121.9(5) . . ?
C44 C45 H11 119.1 . . ?
C40 C45 H11 119.1 . . ?
O7 C46 O8 125.8(4) . . ?
O7 C46 C43 118.2(4) . . ?
O8 C46 C43 116.0(4) . . ?
O3 C47 N5 122.5(12) . . ?
O3 C47 C35 126.1(11) . . ?
N5 C47 C35 110.9(12) . . ?
N5 C48 C52 106.4(10) . . ?
N5 C48 C49 110.7(10) . . ?
C52 C48 C49 100.0(9) . . ?
N5 C48 H83 113.0 . . ?
C52 C48 H83 113.0 . . ?
C49 C48 H83 113.0 . . ?
C50 C49 C48 114.1(8) . . ?
C50 C49 H74 108.7 . . ?
C48 C49 H74 108.7 . . ?
C50 C49 H75 108.7 . . ?
C48 C49 H75 108.7 . . ?
H74 C49 H75 107.6 . . ?
C56 C50 N6 106.5(10) . . ?
C56 C50 C49 108.9(9) . . ?
N6 C50 C49 109.0(8) . . ?
C56 C50 C55 108.8(9) . . ?
N6 C50 C55 116.8(11) . . ?
C49 C50 C55 106.6(10) . . ?
N6 C51 C53 102.9(12) . . ?
N6 C51 C52 106.6(10) . . ?
C53 C51 C52 111.6(12) . . ?
N6 C51 C54 111.2(13) . . ?
C53 C51 C54 104.7(12) . . ?
C52 C51 C54 118.8(12) . . ?
C51 C52 C48 114.1(10) . . ?
C51 C52 H76 108.7 . . ?
C48 C52 H76 108.7 . . ?
C51 C52 H77 108.7 . . ?
C48 C52 H77 108.7 . . ?
H76 C52 H77 107.6 . . ?
C51 C53 H46 109.5 . . ?
C51 C53 H47 109.5 . . ?
H46 C53 H47 109.5 . . ?
C51 C53 H48 109.5 . . ?
H46 C53 H48 109.5 . . ?
H47 C53 H48 109.5 . . ?
C50 C55 H49 109.5 . . ?
C50 C55 H50 109.5 . . ?
H49 C55 H50 109.5 . . ?
C50 C55 H51 109.5 . . ?
H49 C55 H51 109.5 . . ?
H50 C55 H51 109.5 . . ?
C50 C56 H52 109.5 . . ?
C50 C56 H53 109.5 . . ?
H52 C56 H53 109.5 . . ?
C50 C56 H54 109.5 . . ?
H52 C56 H54 109.5 . . ?
H53 C56 H54 109.5 . . ?
O9 C57 O10 125.0(4) . . ?
O9 C57 C58 117.5(4) . . ?
O10 C57 C58 117.5(4) . . ?
C63 C58 C59 118.8(4) . . ?
C63 C58 C57 120.2(4) . . ?
C59 C58 C57 120.8(4) . . ?
C60 C59 C58 120.1(5) . . ?
C60 C59 H23 119.9 . . ?
C58 C59 H23 119.9 . . ?
C59 C60 C61 121.1(5) . . ?
C59 C60 H24 119.4 . . ?
C61 C60 H24 119.4 . . ?
C60 C61 C62 119.1(5) . . ?
C60 C61 C64 122.4(5) . . ?
C62 C61 C64 118.4(5) . . ?
C63 C62 C61 120.5(5) . . ?
C63 C62 H25 119.7 . . ?
C61 C62 H25 119.7 . . ?
C62 C63 C58 120.3(5) . . ?
C62 C63 H26 119.9 . . ?
C58 C63 H26 119.9 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C61 118.0(4) . . ?
C69 C64 C61 122.0(4) . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H31 120.0 . . ?
C64 C65 H31 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 C77 120.0(10) . . ?
C67 C66 C77 120.0(10) . . ?
C66 C67 C68 120.0 . . ?
C66 C67 C74 120.1(4) . . ?
C68 C67 C74 119.1(5) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H32 120.0 . . ?
C67 C68 H32 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H33 120.0 . . ?
C64 C69 H33 120.0 . . ?
O11 C70 O12 126.1(4) . . ?
O11 C70 C71 116.5(4) . . ?
O12 C70 C71 117.4(4) . . ?
C72 C71 C76 119.4(5) . . ?
C72 C71 C70 121.1(5) . . ?
C76 C71 C70 119.4(5) . . ?
C73 C72 C71 122.0(6) . . ?
C73 C72 H27 119.0 . . ?
C71 C72 H27 119.0 . . ?
C72 C73 C74 119.8(7) . . ?
C72 C73 H28 120.1 . . ?
C74 C73 H28 120.1 . . ?
C73 C74 C75 119.2(5) . . ?
C73 C74 C67 118.2(7) . . ?
C75 C74 C67 122.6(6) . . ?
C74 C75 C76 120.2(6) . . ?
C74 C75 H29 119.9 . . ?
C76 C75 H29 119.9 . . ?
C71 C76 C75 119.0(6) . . ?
C71 C76 H30 120.5 . . ?
C75 C76 H30 120.5 . . ?
O13 C77 N7 92.5(15) . . ?
O13 C77 C66 112.3(19) . . ?
N7 C77 C66 101.4(14) . . ?
N7 C78 C79 113.0(15) . . ?
N7 C78 C80 105.6(15) . . ?
C79 C78 C80 95.5(14) . . ?
N7 C78 H84 113.7 . . ?
C79 C78 H84 113.7 . . ?
C80 C78 H84 113.7 . . ?
C78 C79 C81 113.6(13) . . ?
C78 C79 H78 108.9 . . ?
C81 C79 H78 108.9 . . ?
C78 C79 H79 108.8 . . ?
C81 C79 H79 108.9 . . ?
H78 C79 H79 107.7 . . ?
C84 C80 C78 104.9(12) . . ?
C84 C80 H80 110.8 . . ?
C78 C80 H80 110.8 . . ?
C84 C80 H81 110.7 . . ?
C78 C80 H81 110.7 . . ?
H80 C80 H81 108.8 . . ?
N8 C81 C83 103.3(15) . . ?
N8 C81 C79 107.0(13) . . ?
C83 C81 C79 110.0(15) . . ?
N8 C81 C82 129.3(18) . . ?
C83 C81 C82 101.7(16) . . ?
C79 C81 C82 104.7(14) . . ?
C81 C82 H55 109.5 . . ?
C81 C82 H56 109.5 . . ?
H55 C82 H56 109.5 . . ?
C81 C82 H57 109.5 . . ?
H55 C82 H57 109.5 . . ?
H56 C82 H57 109.5 . . ?
C81 C83 H58 109.5 . . ?
C81 C83 H59 109.5 . . ?
H58 C83 H59 109.5 . . ?
C81 C83 H60 109.5 . . ?
H58 C83 H60 109.5 . . ?
H59 C83 H60 109.5 . . ?
N8 C84 C86 92.8(14) . . ?
N8 C84 C80 104.4(12) . . ?
C86 C84 C80 107.4(16) . . ?
N8 C84 C85 109.5(19) . . ?
C86 C84 C85 116.7(17) . . ?
C80 C84 C85 122(2) . . ?
C84 C85 H61 109.4 . . ?
C84 C85 H62 109.5 . . ?
H61 C85 H62 109.5 . . ?
C84 C85 H63 109.5 . . ?
H61 C85 H63 109.5 . . ?
H62 C85 H63 109.5 . . ?
C84 C86 H64 109.4 . . ?
C84 C86 H65 109.5 . . ?
H64 C86 H65 109.5 . . ?
C84 C86 H66 109.5 . . ?
H64 C86 H66 109.5 . . ?
H65 C86 H66 109.5 . . ?
C1 N1 C5 117.4(4) . . ?
C1 N1 Zn1 120.2(3) . . ?
C5 N1 Zn1 122.4(3) . . ?
C16 N2 C12 118.5(4) . . ?
C16 N2 Zn2 120.6(3) . 6_566 ?
C12 N2 Zn2 120.4(3) . 6_566 ?
C17 N3 C18 123.4(6) . . ?
C17 N3 H85 118.3 . . ?
C18 N3 H85 118.3 . . ?
O2 N4 C21 116.8(7) . . ?
O2 N4 C20 112.7(7) . . ?
C21 N4 C20 122.7(7) . . ?
C47 N5 C48 118.9(11) . . ?
C47 N5 H86 120.6 . . ?
C48 N5 H86 120.5 . . ?
O4 N6 C51 113.6(11) . . ?
O4 N6 C50 116.6(10) . . ?
C51 N6 C50 123.0(9) . . ?
C77 N7 C78 115.1(14) . . ?
C77 N7 H87 122.4 . . ?
C78 N7 H87 122.4 . . ?
C81 N8 O14 120.6(16) . . ?
C81 N8 C84 115.9(13) . . ?
O14 N8 C84 111.8(12) . . ?
C27 O5 Zn1 141.0(3) . . ?
C27 O6 Zn2 114.3(3) . . ?
C46 O7 Zn1 119.7(3) . 3_445 ?
C46 O8 Zn2 132.8(3) . 3_445 ?
C57 O9 Zn2 131.0(3) . . ?
C57 O10 Zn1 123.4(3) . . ?
C70 O11 Zn2 129.4(3) . 3_545 ?
C70 O12 Zn1 123.7(3) . 3_545 ?
N1 Zn1 O10 96.54(13) . . ?
N1 Zn1 O12 98.58(13) . 3_455 ?
O10 Zn1 O12 164.74(12) . 3_455 ?
N1 Zn1 O7 106.39(13) . 3 ?
O10 Zn1 O7 90.48(13) . 3 ?
O12 Zn1 O7 87.20(14) 3_455 3 ?
N1 Zn1 O5 98.14(13) . . ?
O10 Zn1 O5 89.31(14) . . ?
O12 Zn1 O5 86.56(14) 3_455 . ?
O7 Zn1 O5 155.32(12) 3 . ?
N1 Zn1 Zn2 167.70(11) . . ?
O10 Zn1 Zn2 82.88(9) . . ?
O12 Zn1 Zn2 81.91(9) 3_455 . ?
O7 Zn1 Zn2 85.90(8) 3 . ?
O5 Zn1 Zn2 69.59(9) . . ?
O11 Zn2 O9 156.27(13) 3_455 . ?
O11 Zn2 N2 107.88(13) 3_455 6_565 ?
O9 Zn2 N2 95.76(13) . 6_565 ?
O11 Zn2 O6 89.62(16) 3_455 . ?
O9 Zn2 O6 88.95(16) . . ?
N2 Zn2 O6 98.25(14) 6_565 . ?
O11 Zn2 O8 88.03(15) 3_455 3 ?
O9 Zn2 O8 87.60(16) . 3 ?
N2 Zn2 O8 95.77(13) 6_565 3 ?
O6 Zn2 O8 165.82(13) . 3 ?
O11 Zn2 Zn1 78.71(9) 3_455 . ?
O9 Zn2 Zn1 77.63(9) . . ?
N2 Zn2 Zn1 168.64(11) 6_565 . ?
O6 Zn2 Zn1 90.92(9) . . ?
O8 Zn2 Zn1 74.91(9) 3 . ?
C51 C54 H67 109.5 . . ?
C51 C54 H68 109.5 . . ?
H67 C54 H68 109.5 . . ?
C51 C54 H69 109.5 . . ?
H67 C54 H69 109.5 . . ?
H68 C54 H69 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.337(6) . ?
C1 C2 1.377(6) . ?
C1 H12 0.9500 . ?
C2 C3 1.412(7) . ?
C2 H13 0.9500 . ?
C3 C4 1.383(6) . ?
C3 C6 1.472(6) . ?
C4 C5 1.381(6) . ?
C4 H14 0.9500 . ?
C5 N1 1.350(5) . ?
C5 H15 0.9500 . ?
C6 C11 1.377(7) . ?
C6 C7 1.407(7) . ?
C7 C8 1.376(7) . ?
C7 H16 0.9500 . ?
C8 C9 1.383(7) . ?
C8 H17 0.9500 . ?
C9 C10 1.412(6) . ?
C9 C14 1.476(6) . ?
C10 C11 1.376(6) . ?
C10 C17 1.532(6) . ?
C11 H18 0.9500 . ?
C12 N2 1.350(6) . ?
C12 C13 1.372(6) . ?
C12 H19 0.9500 . ?
C13 C14 1.385(7) . ?
C13 H20 0.9500 . ?
C14 C15 1.416(7) . ?
C15 C16 1.374(6) . ?
C15 H21 0.9500 . ?
C16 N2 1.337(6) . ?
C16 H22 0.9500 . ?
C17 O1 1.217(6) . ?
C17 N3 1.337(7) . ?
C18 C19 1.364(10) . ?
C18 N3 1.470(8) . ?
C18 C22 1.475(12) . ?
C18 H82 1.0000 . ?
C19 C20 1.632(13) . ?
C19 H70 0.9900 . ?
C19 H71 0.9900 . ?
C20 N4 1.492(12) . ?
C20 C24 1.528(10) . ?
C20 C23 1.600(10) . ?
C21 N4 1.439(12) . ?
C21 C22 1.485(12) . ?
C21 C25 1.569(10) . ?
C21 C26 1.549(10) . ?
C22 H72 0.9900 . ?
C22 H73 0.9900 . ?
C23 H34 0.9800 . ?
C23 H35 0.9800 . ?
C23 H36 0.9800 . ?
C24 H37 0.9800 . ?
C24 H38 0.9800 . ?
C24 H39 0.9800 . ?
C25 H40 0.9800 . ?
C25 H41 0.9800 . ?
C25 H42 0.9800 . ?
C26 H43 0.9800 . ?
C26 H44 0.9800 . ?
C26 H45 0.9800 . ?
C27 O5 1.264(6) . ?
C27 O6 1.268(5) . ?
C27 C28 1.468(6) . ?
C28 C33 1.365(7) . ?
C28 C29 1.388(7) . ?
C29 C30 1.374(8) . ?
C29 H1 0.9500 . ?
C30 C31 1.360(8) . ?
C30 H2 0.9500 . ?
C31 C32 1.361(8) . ?
C31 C34 1.507(6) . ?
C32 C33 1.403(7) . ?
C32 H3 0.9500 . ?
C33 H4 0.9500 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 C47 1.487(13) . ?
C36 C37 1.3900 . ?
C36 H5 0.9500 . ?
C37 C38 1.3900 . ?
C37 C40 1.502(6) . ?
C38 C39 1.3900 . ?
C38 H6 0.9500 . ?
C39 H7 0.9500 . ?
C40 C45 1.387(7) . ?
C40 C41 1.407(7) . ?
C41 C42 1.359(6) . ?
C41 H8 0.9500 . ?
C42 C43 1.404(6) . ?
C42 H9 0.9500 . ?
C43 C44 1.401(6) . ?
C43 C46 1.504(6) . ?
C44 C45 1.381(7) . ?
C44 H10 0.9500 . ?
C45 H11 0.9500 . ?
C46 O7 1.246(5) . ?
C46 O8 1.263(5) . ?
C47 O3 1.291(14) . ?
C47 N5 1.388(14) . ?
C48 N5 1.439(13) . ?
C48 C52 1.518(14) . ?
C48 C49 1.536(12) . ?
C48 H83 1.0000 . ?
C49 C50 1.518(11) . ?
C49 H74 0.9900 . ?
C49 H75 0.9900 . ?
C50 C56 1.564(9) . ?
C50 N6 1.479(12) . ?
C50 C55 1.554(10) . ?
C51 N6 1.461(14) . ?
C51 C53 1.541(10) . ?
C51 C52 1.534(12) . ?
C51 C54 1.593(10) . ?
C52 H76 0.9900 . ?
C52 H77 0.9900 . ?
C53 H46 0.9800 . ?
C53 H47 0.9800 . ?
C53 H48 0.9800 . ?
C55 H49 0.9800 . ?
C55 H50 0.9800 . ?
C55 H51 0.9800 . ?
C56 H52 0.9800 . ?
C56 H53 0.9800 . ?
C56 H54 0.9800 . ?
C57 O9 1.248(5) . ?
C57 O10 1.267(5) . ?
C57 C58 1.485(5) . ?
C58 C63 1.379(6) . ?
C58 C59 1.410(7) . ?
C59 C60 1.367(7) . ?
C59 H23 0.9500 . ?
C60 C61 1.368(8) . ?
C60 H24 0.9500 . ?
C61 C62 1.396(9) . ?
C61 C64 1.506(6) . ?
C62 C63 1.377(7) . ?
C62 H25 0.9500 . ?
C63 H26 0.9500 . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H31 0.9500 . ?
C66 C67 1.3900 . ?
C66 C77 1.62(2) . ?
C67 C68 1.3900 . ?
C67 C74 1.497(6) . ?
C68 C69 1.3900 . ?
C68 H32 0.9500 . ?
C69 H33 0.9500 . ?
C70 O11 1.249(5) . ?
C70 O12 1.259(5) . ?
C70 C71 1.502(6) . ?
C71 C72 1.381(8) . ?
C71 C76 1.393(7) . ?
C72 C73 1.364(8) . ?
C72 H27 0.9500 . ?
C73 C74 1.395(10) . ?
C73 H28 0.9500 . ?
C74 C75 1.395(10) . ?
C75 C76 1.408(8) . ?
C75 H29 0.9500 . ?
C76 H30 0.9500 . ?
C77 O13 1.35(2) . ?
C77 N7 1.470(15) . ?
C78 N7 1.545(14) . ?
C78 C79 1.46(2) . ?
C78 C80 1.67(2) . ?
C78 H84 1.0000 . ?
C79 C81 1.606(16) . ?
C79 H78 0.9900 . ?
C79 H79 0.9900 . ?
C80 C84 1.579(17) . ?
C80 H80 0.9900 . ?
C80 H81 0.9900 . ?
C81 N8 1.462(16) . ?
C81 C83 1.586(11) . ?
C81 C82 1.559(10) . ?
C82 H55 0.9800 . ?
C82 H56 0.9800 . ?
C82 H57 0.9800 . ?
C83 H58 0.9800 . ?
C83 H59 0.9800 . ?
C83 H60 0.9800 . ?
C84 N8 1.58(2) . ?
C84 C86 1.583(11) . ?
C84 C85 1.550(11) . ?
C85 H61 0.9800 . ?
C85 H62 0.9800 . ?
C85 H63 0.9800 . ?
C86 H64 0.9800 . ?
C86 H65 0.9800 . ?
C86 H66 0.9800 . ?
N1 Zn1 2.007(3) . ?
N2 Zn2 2.022(3) 6_566 ?
N3 H85 0.8800 . ?
N4 O2 1.298(7) . ?
N5 H86 0.8800 . ?
N6 O4 1.334(11) . ?
N7 H87 0.8800 . ?
N8 O14 1.432(18) . ?
O5 Zn1 2.048(3) . ?
O6 Zn2 2.026(3) . ?
O7 Zn1 2.036(3) 3_445 ?
O8 Zn2 2.048(3) 3_445 ?
O9 Zn2 2.014(3) . ?
O10 Zn1 2.020(3) . ?
O11 Zn2 1.999(3) 3_545 ?
O12 Zn1 2.024(3) 3_545 ?
Zn1 Zn2 2.9118(6) . ?
C54 H67 0.9800 . ?
C54 H68 0.9800 . ?
C54 H69 0.9800 . ?
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 -0.3(9) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 C6 -179.6(5) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C6 C3 C4 C5 179.0(5) . . . . ?
C3 C4 C5 N1 1.4(7) . . . . ?
C4 C3 C6 C11 -30.1(8) . . . . ?
C2 C3 C6 C11 149.7(6) . . . . ?
C4 C3 C6 C7 151.6(6) . . . . ?
C2 C3 C6 C7 -28.6(9) . . . . ?
C11 C6 C7 C8 -1.7(10) . . . . ?
C3 C6 C7 C8 176.6(6) . . . . ?
C6 C7 C8 C9 -0.4(12) . . . . ?
C7 C8 C9 C10 1.4(11) . . . . ?
C7 C8 C9 C14 179.4(7) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C14 C9 C10 C11 -178.2(6) . . . . ?
C8 C9 C10 C17 -178.8(6) . . . . ?
C14 C9 C10 C17 3.3(9) . . . . ?
C9 C10 C11 C6 -1.9(9) . . . . ?
C17 C10 C11 C6 176.7(5) . . . . ?
C7 C6 C11 C10 2.8(9) . . . . ?
C3 C6 C11 C10 -175.5(5) . . . . ?
N2 C12 C13 C14 1.0(9) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C12 C13 C14 C9 -178.1(5) . . . . ?
C8 C9 C14 C13 47.2(9) . . . . ?
C10 C9 C14 C13 -135.0(6) . . . . ?
C8 C9 C14 C15 -130.7(6) . . . . ?
C10 C9 C14 C15 47.2(9) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C9 C14 C15 C16 177.7(5) . . . . ?
C14 C15 C16 N2 -0.1(7) . . . . ?
C11 C10 C17 O1 66.1(7) . . . . ?
C9 C10 C17 O1 -115.4(6) . . . . ?
C11 C10 C17 N3 -115.3(5) . . . . ?
C9 C10 C17 N3 63.3(7) . . . . ?
N3 C18 C19 C20 -171.9(9) . . . . ?
C22 C18 C19 C20 60.8(15) . . . . ?
C18 C19 C20 N4 -65.3(13) . . . . ?
C18 C19 C20 C24 -177.7(11) . . . . ?
C18 C19 C20 C23 50.6(16) . . . . ?
N4 C21 C22 C18 22(2) . . . . ?
C25 C21 C22 C18 -98.7(15) . . . . ?
C26 C21 C22 C18 143.0(16) . . . . ?
C19 C18 C22 C21 -39.1(19) . . . . ?
N3 C18 C22 C21 -166.6(13) . . . . ?
O5 C27 C28 C33 -167.3(6) . . . . ?
O6 C27 C28 C33 12.5(8) . . . . ?
O5 C27 C28 C29 12.9(8) . . . . ?
O6 C27 C28 C29 -167.3(6) . . . . ?
C33 C28 C29 C30 6.2(11) . . . . ?
C27 C28 C29 C30 -174.0(7) . . . . ?
C28 C29 C30 C31 -1.9(13) . . . . ?
C29 C30 C31 C32 -2.1(13) . . . . ?
C29 C30 C31 C34 179.3(7) . . . . ?
C30 C31 C32 C33 1.8(12) . . . . ?
C34 C31 C32 C33 -179.6(6) . . . . ?
C29 C28 C33 C32 -6.5(10) . . . . ?
C27 C28 C33 C32 173.7(6) . . . . ?
C31 C32 C33 C28 2.6(11) . . . . ?
C30 C31 C34 C35 -30.6(10) . . . . ?
C32 C31 C34 C35 150.8(6) . . . . ?
C30 C31 C34 C39 150.3(7) . . . . ?
C32 C31 C34 C39 -28.2(9) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C31 C34 C35 C36 -179.0(6) . . . . ?
C39 C34 C35 C47 168.6(9) . . . . ?
C31 C34 C35 C47 -10.5(10) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C47 C35 C36 C37 -169.2(9) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C40 178.5(5) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C40 C37 C38 C39 -178.5(5) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C31 C34 C39 C38 179.0(6) . . . . ?
C38 C37 C40 C45 -154.8(6) . . . . ?
C36 C37 C40 C45 26.8(8) . . . . ?
C38 C37 C40 C41 25.9(8) . . . . ?
C36 C37 C40 C41 -152.5(6) . . . . ?
C45 C40 C41 C42 3.1(10) . . . . ?
C37 C40 C41 C42 -177.6(6) . . . . ?
C40 C41 C42 C43 -2.9(9) . . . . ?
C41 C42 C43 C44 1.1(8) . . . . ?
C41 C42 C43 C46 179.7(5) . . . . ?
C42 C43 C44 C45 0.6(9) . . . . ?
C46 C43 C44 C45 -178.0(5) . . . . ?
C43 C44 C45 C40 -0.4(10) . . . . ?
C41 C40 C45 C44 -1.4(10) . . . . ?
C37 C40 C45 C44 179.3(6) . . . . ?
C44 C43 C46 O7 -10.2(7) . . . . ?
C42 C43 C46 O7 171.2(4) . . . . ?
C44 C43 C46 O8 170.1(5) . . . . ?
C42 C43 C46 O8 -8.5(6) . . . . ?
C34 C35 C47 O3 -55.9(15) . . . . ?
C36 C35 C47 O3 113.1(12) . . . . ?
C34 C35 C47 N5 131.9(9) . . . . ?
C36 C35 C47 N5 -59.1(11) . . . . ?
N5 C48 C49 C50 176.7(10) . . . . ?
C52 C48 C49 C50 64.8(13) . . . . ?
C48 C49 C50 C56 -167.1(10) . . . . ?
C48 C49 C50 N6 -51.3(13) . . . . ?
C48 C49 C50 C55 75.6(13) . . . . ?
N6 C51 C52 C48 56.9(15) . . . . ?
C53 C51 C52 C48 168.5(12) . . . . ?
C54 C51 C52 C48 -69.5(15) . . . . ?
N5 C48 C52 C51 176.5(11) . . . . ?
C49 C48 C52 C51 -68.3(14) . . . . ?
O9 C57 C58 C63 4.5(7) . . . . ?
O10 C57 C58 C63 -176.6(5) . . . . ?
O9 C57 C58 C59 -179.8(5) . . . . ?
O10 C57 C58 C59 -0.9(7) . . . . ?
C63 C58 C59 C60 0.1(8) . . . . ?
C57 C58 C59 C60 -175.6(5) . . . . ?
C58 C59 C60 C61 -1.1(9) . . . . ?
C59 C60 C61 C62 1.5(11) . . . . ?
C59 C60 C61 C64 179.2(6) . . . . ?
C60 C61 C62 C63 -1.0(11) . . . . ?
C64 C61 C62 C63 -178.8(6) . . . . ?
C61 C62 C63 C58 0.1(11) . . . . ?
C59 C58 C63 C62 0.4(10) . . . . ?
C57 C58 C63 C62 176.1(6) . . . . ?
C60 C61 C64 C65 -50.3(8) . . . . ?
C62 C61 C64 C65 127.5(6) . . . . ?
C60 C61 C64 C69 130.5(6) . . . . ?
C62 C61 C64 C69 -51.8(8) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C61 C64 C65 C66 -179.3(6) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C64 C65 C66 C77 179.2(2) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C77 C66 C67 C68 -179.2(2) . . . . ?
C65 C66 C67 C74 -169.6(7) . . . . ?
C77 C66 C67 C74 11.1(7) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C74 C67 C68 C69 169.7(6) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C61 C64 C69 C68 179.2(6) . . . . ?
O11 C70 C71 C72 -0.5(9) . . . . ?
O12 C70 C71 C72 179.2(6) . . . . ?
O11 C70 C71 C76 176.4(6) . . . . ?
O12 C70 C71 C76 -3.8(8) . . . . ?
C76 C71 C72 C73 3.4(12) . . . . ?
C70 C71 C72 C73 -179.6(7) . . . . ?
C71 C72 C73 C74 -0.2(14) . . . . ?
C72 C73 C74 C75 -5.3(15) . . . . ?
C72 C73 C74 C67 178.1(8) . . . . ?
C66 C67 C74 C73 -135.2(7) . . . . ?
C68 C67 C74 C73 55.1(10) . . . . ?
C66 C67 C74 C75 48.3(11) . . . . ?
C68 C67 C74 C75 -121.4(9) . . . . ?
C73 C74 C75 C76 7.8(15) . . . . ?
C67 C74 C75 C76 -175.8(8) . . . . ?
C72 C71 C76 C75 -0.9(12) . . . . ?
C70 C71 C76 C75 -177.9(7) . . . . ?
C74 C75 C76 C71 -4.7(14) . . . . ?
C65 C66 C77 O13 -16.9(12) . . . . ?
C67 C66 C77 O13 162.3(11) . . . . ?
C65 C66 C77 N7 -114.5(15) . . . . ?
C67 C66 C77 N7 64.8(16) . . . . ?
N7 C78 C79 C81 -177.1(14) . . . . ?
C80 C78 C79 C81 73.4(17) . . . . ?
N7 C78 C80 C84 167.4(14) . . . . ?
C79 C78 C80 C84 -76.8(16) . . . . ?
C78 C79 C81 N8 -62.8(19) . . . . ?
C78 C79 C81 C83 -174.3(17) . . . . ?
C78 C79 C81 C82 77(2) . . . . ?
C78 C80 C84 N8 68.1(16) . . . . ?
C78 C80 C84 C86 165.7(14) . . . . ?
C78 C80 C84 C85 -56(2) . . . . ?
C2 C1 N1 C5 0.8(7) . . . . ?
C2 C1 N1 Zn1 179.9(4) . . . . ?
C4 C5 N1 C1 -1.3(7) . . . . ?
C4 C5 N1 Zn1 179.6(3) . . . . ?
C15 C16 N2 C12 0.8(7) . . . . ?
C15 C16 N2 Zn2 -171.8(3) . . . 6_566 ?
C13 C12 N2 C16 -1.2(8) . . . . ?
C13 C12 N2 Zn2 171.4(5) . . . 6_566 ?
O1 C17 N3 C18 11.4(8) . . . . ?
C10 C17 N3 C18 -167.1(5) . . . . ?
C19 C18 N3 C17 109.8(10) . . . . ?
C22 C18 N3 C17 -124.6(9) . . . . ?
C22 C21 N4 O2 180.0(12) . . . . ?
C25 C21 N4 O2 -64.8(13) . . . . ?
C26 C21 N4 O2 52.1(14) . . . . ?
C22 C21 N4 C20 -33.0(19) . . . . ?
C25 C21 N4 C20 82.3(13) . . . . ?
C26 C21 N4 C20 -160.9(12) . . . . ?
C24 C20 N4 O2 -56.4(13) . . . . ?
C23 C20 N4 O2 73.1(11) . . . . ?
C19 C20 N4 O2 -161.2(9) . . . . ?
C24 C20 N4 C21 155.4(11) . . . . ?
C23 C20 N4 C21 -75.1(14) . . . . ?
C19 C20 N4 C21 50.6(15) . . . . ?
O3 C47 N5 C48 5.0(18) . . . . ?
C35 C47 N5 C48 177.5(9) . . . . ?
C52 C48 N5 C47 -159.6(11) . . . . ?
C49 C48 N5 C47 92.7(14) . . . . ?
C53 C51 N6 O4 51.7(16) . . . . ?
C52 C51 N6 O4 169.2(11) . . . . ?
C54 C51 N6 O4 -59.9(14) . . . . ?
C53 C51 N6 C50 -158.2(12) . . . . ?
C52 C51 N6 C50 -40.7(17) . . . . ?
C54 C51 N6 C50 90.2(15) . . . . ?
C56 C50 N6 O4 -54.4(14) . . . . ?
C49 C50 N6 O4 -171.7(11) . . . . ?
C55 C50 N6 O4 67.4(14) . . . . ?
C56 C50 N6 C51 156.3(12) . . . . ?
C49 C50 N6 C51 39.0(16) . . . . ?
C55 C50 N6 C51 -81.8(16) . . . . ?
O13 C77 N7 C78 59(2) . . . . ?
C66 C77 N7 C78 172.3(15) . . . . ?
C79 C78 N7 C77 57(3) . . . . ?
C80 C78 N7 C77 159.7(18) . . . . ?
C83 C81 N8 O14 -55(2) . . . . ?
C79 C81 N8 O14 -171.5(16) . . . . ?
C82 C81 N8 O14 62(3) . . . . ?
C83 C81 N8 C84 164.4(16) . . . . ?
C79 C81 N8 C84 48(2) . . . . ?
C82 C81 N8 C84 -78(3) . . . . ?
C86 C84 N8 C81 -164.9(17) . . . . ?
C80 C84 N8 C81 -56(2) . . . . ?
C85 C84 N8 C81 75(2) . . . . ?
C86 C84 N8 O14 51.5(19) . . . . ?
C80 C84 N8 O14 160.3(17) . . . . ?
C85 C84 N8 O14 -68(2) . . . . ?
O6 C27 O5 Zn1 -9.3(9) . . . . ?
C28 C27 O5 Zn1 170.4(4) . . . . ?
O5 C27 O6 Zn2 3.7(7) . . . . ?
C28 C27 O6 Zn2 -176.0(4) . . . . ?
O8 C46 O7 Zn1 -9.7(6) . . . 3_445 ?
C43 C46 O7 Zn1 170.7(3) . . . 3_445 ?
O7 C46 O8 Zn2 13.0(7) . . . 3_445 ?
C43 C46 O8 Zn2 -167.4(3) . . . 3_445 ?
O10 C57 O9 Zn2 2.3(7) . . . . ?
C58 C57 O9 Zn2 -178.9(3) . . . . ?
O9 C57 O10 Zn1 -0.6(7) . . . . ?
C58 C57 O10 Zn1 -179.4(3) . . . . ?
O12 C70 O11 Zn2 1.0(8) . . . 3_545 ?
C71 C70 O11 Zn2 -179.3(4) . . . 3_545 ?
O11 C70 O12 Zn1 -4.3(7) . . . 3_545 ?
C71 C70 O12 Zn1 176.0(4) . . . 3_545 ?
