#------------------------------------------------------------------------------
#$Date: 2022-09-05 05:27:55 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130650.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_7130650
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, +4[C3 H7 N O]'
_chemical_formula_sum            'C98 H115 N12 O18 Zn2'
_chemical_formula_weight         1587.42
_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                 96.591(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9389(12)
_cell_length_b                   29.7495(10)
_cell_length_c                   36.3325(11)
_cell_measurement_reflns_used    18525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3280
_cell_measurement_theta_min      2.7690
_cell_volume                     26777.6(18)
_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-2018/3 (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 0.927
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96484
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.118
_diffrn_reflns_theta_min         2.681
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66661
_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    0.788
_exptl_crystal_description       block
_exptl_crystal_F_000             6656
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.893
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         33386
_refine_ls_number_restraints     685
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.1187
_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)+(0.1854P)²+91.9705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3260
_refine_ls_wR_factor_ref         0.3887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15515
_reflns_number_total             33386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02772k2.cif
_cod_data_source_block           DT-PCP-DMF
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7130650
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_oxdiff_exptl_absorpt_empirical_full_max 1.362
_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 0.6423(3) 0.4614(2) 0.46586(16) 0.0592(18) Uani 1 1 d . . . . .
H12 H 0.665066 0.439977 0.478039 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6456(3) 0.4697(3) 0.42884(17) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.672098 0.455728 0.416894 0.088 Uiso 1 1 calc R U . . .
C3 C 0.6092(3) 0.4990(3) 0.40933(16) 0.065(2) Uani 1 1 d . . . . .
C4 C 0.5733(3) 0.5221(2) 0.42963(16) 0.0621(18) Uani 1 1 d . . . . .
H14 H 0.549076 0.542930 0.418213 0.075 Uiso 1 1 calc R U . . .
C5 C 0.5751(3) 0.5131(2) 0.46689(16) 0.0545(16) Uani 1 1 d . . . . .
H15 H 0.551900 0.529122 0.480328 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6112(3) 0.5078(3) 0.36941(16) 0.068(2) Uani 1 1 d . . . . .
C7 C 0.6310(4) 0.4759(3) 0.34680(19) 0.098(3) Uani 1 1 d . . . . .
H16 H 0.643853 0.448929 0.357273 0.117 Uiso 1 1 calc R U . . .
C8 C 0.6325(4) 0.4824(3) 0.30991(19) 0.095(3) Uani 1 1 d . . . . .
H17 H 0.645745 0.459973 0.295631 0.115 Uiso 1 1 calc R U . . .
C9 C 0.6141(3) 0.5228(3) 0.29342(17) 0.074(2) Uani 1 1 d . . . . .
C10 C 0.5940(3) 0.5564(3) 0.31556(16) 0.0655(19) Uani 1 1 d . . . . .
C11 C 0.5919(3) 0.5478(3) 0.35312(17) 0.071(2) Uani 1 1 d . . . . .
H18 H 0.577287 0.569357 0.367599 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6625(4) 0.5170(3) 0.19910(19) 0.086(3) Uani 1 1 d . . . . .
H19 H 0.692572 0.506602 0.188707 0.104 Uiso 1 1 calc R U . . .
C13 C 0.6608(3) 0.5148(3) 0.23637(18) 0.082(2) Uani 1 1 d . . . . .
H20 H 0.690187 0.502401 0.251025 0.098 Uiso 1 1 calc R U . . .
C14 C 0.6178(3) 0.5300(2) 0.25339(16) 0.0637(19) Uani 1 1 d . . . . .
C15 C 0.5756(3) 0.5477(2) 0.23015(16) 0.0611(18) Uani 1 1 d . . . . .
H21 H 0.545382 0.558690 0.240017 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5776(3) 0.5495(2) 0.19245(16) 0.0550(15) Uani 1 1 d . . . . .
H22 H 0.548522 0.561660 0.177415 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5778(4) 0.6022(3) 0.30113(16) 0.067(2) Uani 1 1 d . . . . .
C18 C 0.6093(4) 0.6690(3) 0.2700(2) 0.096(3) Uani 1 1 d . . . . .
H88 H 0.572871 0.679810 0.272970 0.115 Uiso 1 1 calc R U . . .
C19 C 0.6152(5) 0.6660(3) 0.2308(2) 0.119(4) Uani 1 1 d . . . . .
H34 H 0.588332 0.645092 0.219562 0.143 Uiso 1 1 calc R U . . .
H35 H 0.650359 0.653172 0.228364 0.143 Uiso 1 1 calc R U . . .
C20 C 0.6101(7) 0.7087(4) 0.2088(3) 0.135(5) Uani 1 1 d . . . . .
C21 C 0.6423(8) 0.7524(5) 0.2677(4) 0.159(6) Uani 1 1 d . . . . .
C22 C 0.6501(6) 0.7031(4) 0.2862(3) 0.144(5) Uani 1 1 d . . . . .
H36 H 0.686048 0.692309 0.283198 0.172 Uiso 1 1 calc R U . . .
H37 H 0.647645 0.705731 0.312610 0.172 Uiso 1 1 calc R U . . .
C23 C 0.5961(8) 0.7782(5) 0.2819(4) 0.189(8) Uani 1 1 d . . . . .
H46 H 0.602694 0.780963 0.308343 0.283 Uiso 1 1 calc R U . . .
H47 H 0.593573 0.807568 0.270902 0.283 Uiso 1 1 calc R U . . .
H48 H 0.562839 0.762283 0.275382 0.283 Uiso 1 1 calc R U . . .
C24 C 0.6977(9) 0.7768(6) 0.2781(5) 0.282(13) Uani 1 1 d . . . . .
H49 H 0.702641 0.782594 0.304269 0.422 Uiso 1 1 calc R U . . .
H50 H 0.726438 0.758041 0.271586 0.422 Uiso 1 1 calc R U . . .
H51 H 0.697804 0.804715 0.264865 0.422 Uiso 1 1 calc R U . . .
C25 C 0.5472(8) 0.7242(4) 0.2016(4) 0.181(7) Uani 1 1 d . . . . .
H52 H 0.526301 0.700626 0.188863 0.271 Uiso 1 1 calc R U . . .
H53 H 0.533930 0.730020 0.224896 0.271 Uiso 1 1 calc R U . . .
H54 H 0.544387 0.750939 0.186765 0.271 Uiso 1 1 calc R U . . .
C26 C 0.6294(8) 0.7035(5) 0.1703(3) 0.212(8) Uani 1 1 d . . . . .
H55 H 0.610445 0.679074 0.157381 0.318 Uiso 1 1 calc R U . . .
H56 H 0.622312 0.730786 0.156465 0.318 Uiso 1 1 calc R U . . .
H57 H 0.667450 0.697448 0.173032 0.318 Uiso 1 1 calc R U . . .
C27 C 0.5455(3) 0.53422(19) 0.58033(15) 0.0484(14) Uani 1 1 d . . . . .
C28 C 0.5063(3) 0.5729(2) 0.58046(15) 0.0530(16) Uani 1 1 d . . . . .
C29 C 0.4908(3) 0.5874(3) 0.61417(18) 0.087(3) Uani 1 1 d . . . . .
H1 H 0.503504 0.573031 0.636162 0.105 Uiso 1 1 calc R U . . .
C30 C 0.4559(4) 0.6238(3) 0.6143(2) 0.102(3) Uani 1 1 d . . . . .
H2 H 0.447379 0.635346 0.636709 0.122 Uiso 1 1 calc R U . . .
C31 C 0.4336(3) 0.6432(3) 0.58113(19) 0.084(3) Uani 1 1 d . . . . .
C32 C 0.4481(3) 0.6277(2) 0.54808(18) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.433838 0.640947 0.525930 0.079 Uiso 1 1 calc R U . . .
C33 C 0.4842(3) 0.5921(2) 0.54774(16) 0.0588(18) Uani 1 1 d . . . . .
H4 H 0.493507 0.581288 0.525309 0.071 Uiso 1 1 calc R U . . .
C34 C 0.3943(4) 0.6813(3) 0.5815(2) 0.099(3) Uani 1 1 d . . . . .
C35 C 0.4005(5) 0.7132(4) 0.6094(3) 0.147(6) Uani 1 1 d . . . . .
H5 H 0.427972 0.710223 0.628850 0.177 Uiso 1 1 calc R U . . .
C36 C 0.3647(5) 0.7506(3) 0.6083(3) 0.138(5) Uani 1 1 d D . . . .
C37 C 0.3242(4) 0.7544(3) 0.5801(2) 0.104(4) Uani 1 1 d . . . . .
C38 C 0.3160(4) 0.7202(4) 0.5548(3) 0.125(4) Uani 1 1 d . . . . .
H6 H 0.285931 0.721384 0.537139 0.150 Uiso 1 1 calc R U . . .
C39 C 0.3504(4) 0.6844(3) 0.5547(2) 0.112(4) Uani 1 1 d . . . . .
H7 H 0.344246 0.662249 0.536696 0.135 Uiso 1 1 calc R U . . .
C40 C 0.2849(4) 0.7930(3) 0.5796(2) 0.106(4) Uani 1 1 d . . . . .
C41 C 0.2696(5) 0.8101(3) 0.6120(2) 0.137(5) Uani 1 1 d . . . . .
H8 H 0.282724 0.797236 0.634574 0.164 Uiso 1 1 calc R U . . .
C42 C 0.2349(4) 0.8462(3) 0.6111(2) 0.107(4) Uani 1 1 d . . . . .
H9 H 0.223951 0.857121 0.633006 0.129 Uiso 1 1 calc R U . . .
C43 C 0.2160(3) 0.8666(2) 0.57734(17) 0.0637(19) Uani 1 1 d . . . . .
C44 C 0.2333(3) 0.8510(3) 0.54507(18) 0.081(3) Uani 1 1 d . . . . .
H10 H 0.222183 0.865172 0.522677 0.098 Uiso 1 1 calc R U . . .
C45 C 0.2674(4) 0.8141(3) 0.5461(2) 0.093(3) Uani 1 1 d . . . . .
H11 H 0.278708 0.803406 0.524177 0.111 Uiso 1 1 calc R U . . .
C46 C 0.1778(2) 0.90573(19) 0.57680(16) 0.0490(14) Uani 1 1 d . . . . .
C47 C 0.3797(5) 0.7882(5) 0.6350(4) 0.450(17) Uani 1 1 d D U . . .
C48 C 0.3963(8) 0.8714(6) 0.6353(9) 0.480(15) Uani 1 1 d D U . . .
H89 H 0.383106 0.862826 0.658739 0.576 Uiso 1 1 calc R U . . .
C49 C 0.4477(7) 0.8835(8) 0.6528(9) 0.468(18) Uani 1 1 d D U . . .
H38 H 0.470985 0.888318 0.633519 0.562 Uiso 1 1 calc R U . . .
H39 H 0.462004 0.857975 0.667294 0.562 Uiso 1 1 calc R U . . .
C50 C 0.4530(9) 0.9292(10) 0.6808(9) 0.52(2) Uani 1 1 d D U . . .
C51 C 0.3536(8) 0.9501(10) 0.6534(10) 0.55(2) Uani 1 1 d D U . . .
C52 C 0.3550(9) 0.9031(7) 0.6268(8) 0.51(2) Uani 1 1 d D U . . .
H40 H 0.320847 0.887640 0.627481 0.615 Uiso 1 1 calc R U . . .
H41 H 0.356472 0.912734 0.601485 0.615 Uiso 1 1 calc R U . . .
C53 C 0.454(2) 0.9090(16) 0.7181(8) 0.63(3) Uani 1 1 d D U . . .
H94 H 0.485646 0.890975 0.723366 0.949 Uiso 1 1 calc R U . . .
H95 H 0.453785 0.932449 0.736236 0.949 Uiso 1 1 calc R U . . .
H96 H 0.422373 0.890492 0.718837 0.949 Uiso 1 1 calc R U . . .
C54 C 0.5035(16) 0.9503(12) 0.6713(12) 0.61(3) Uani 1 1 d D U . . .
H61 H 0.533580 0.931240 0.679438 0.912 Uiso 1 1 calc R U . . .
H62 H 0.501356 0.954388 0.644967 0.912 Uiso 1 1 calc R U . . .
H63 H 0.508207 0.978964 0.683387 0.912 Uiso 1 1 calc R U . . .
C55 C 0.3061(14) 0.9406(13) 0.6738(9) 0.53(3) Uani 1 1 d D U . . .
H64 H 0.274314 0.937435 0.656448 0.788 Uiso 1 1 calc R U . . .
H65 H 0.312290 0.913283 0.687727 0.788 Uiso 1 1 calc R U . . .
H66 H 0.301317 0.964999 0.690408 0.788 Uiso 1 1 calc R U . . .
C56 C 0.3447(19) 0.9856(8) 0.6244(13) 0.63(3) Uani 1 1 d D U . . .
H67 H 0.308476 0.983521 0.612227 0.943 Uiso 1 1 calc R U . . .
H68 H 0.350046 1.014675 0.635691 0.943 Uiso 1 1 calc R U . . .
H69 H 0.369779 0.981588 0.606476 0.943 Uiso 1 1 calc R U . . .
C57 C 0.5394(3) 0.40837(19) 0.57758(16) 0.0484(14) Uani 1 1 d . . . . .
C58 C 0.5018(3) 0.3698(2) 0.57778(16) 0.0558(15) Uani 1 1 d . U . . .
C59 C 0.4895(3) 0.3516(2) 0.61153(18) 0.0687(19) Uani 1 1 d . U . . .
H23 H 0.503957 0.364916 0.633646 0.082 Uiso 1 1 calc R U . . .
C60 C 0.4565(4) 0.3143(3) 0.6126(2) 0.087(2) Uani 1 1 d . U . . .
H24 H 0.448211 0.303367 0.635228 0.104 Uiso 1 1 calc R U . . .
C61 C 0.4358(4) 0.2934(3) 0.5802(2) 0.097(3) Uani 1 1 d . U . . .
C62 C 0.4482(5) 0.3107(3) 0.5462(2) 0.112(3) Uani 1 1 d . U . . .
H25 H 0.434707 0.296647 0.524207 0.134 Uiso 1 1 calc R U . . .
C63 C 0.4805(4) 0.3485(3) 0.5453(2) 0.095(3) Uani 1 1 d . U . . .
H26 H 0.487970 0.359785 0.522590 0.113 Uiso 1 1 calc R U . . .
C64 C 0.4026(4) 0.2520(3) 0.5809(2) 0.119(3) Uani 1 1 d G U . . .
C65 C 0.3989(5) 0.2309(4) 0.61466(19) 0.317(9) Uani 1 1 d G U . . .
H27 H 0.418667 0.241589 0.636114 0.380 Uiso 1 1 calc R U . . .
C66 C 0.3655(6) 0.1936(4) 0.61631(19) 0.279(7) Uani 1 1 d G U . . .
H28 H 0.362991 0.179495 0.638872 0.335 Uiso 1 1 calc R U . . .
C67 C 0.3359(5) 0.1776(3) 0.5842(2) 0.166(4) Uani 1 1 d G U . . .
C68 C 0.3397(4) 0.1988(3) 0.5505(2) 0.192(5) Uani 1 1 d DG U . . .
C69 C 0.3731(4) 0.2360(3) 0.54888(18) 0.191(5) Uani 1 1 d G U . . .
H29 H 0.375589 0.250115 0.526321 0.229 Uiso 1 1 calc R U . . .
C70 C 0.3016(5) 0.1370(4) 0.5856(3) 0.128(3) Uani 1 1 d . U . . .
C71 C 0.2798(6) 0.1144(4) 0.5543(3) 0.148(4) Uani 1 1 d . U . . .
H30 H 0.290615 0.122244 0.531548 0.178 Uiso 1 1 calc R U . . .
C72 C 0.2438(5) 0.0815(4) 0.5557(2) 0.132(4) Uani 1 1 d . U . . .
H31 H 0.228511 0.068684 0.533610 0.159 Uiso 1 1 calc R U . . .
C73 C 0.2285(4) 0.0659(3) 0.58825(19) 0.079(2) Uani 1 1 d . U . . .
C74 C 0.2526(4) 0.0859(3) 0.6198(2) 0.102(3) Uani 1 1 d . U . . .
H32 H 0.245772 0.074825 0.642708 0.122 Uiso 1 1 calc R U . . .
C75 C 0.2870(5) 0.1222(3) 0.6185(2) 0.115(3) Uani 1 1 d . U . . .
H33 H 0.300271 0.136635 0.640354 0.138 Uiso 1 1 calc R U . . .
C76 C 0.1886(3) 0.0297(2) 0.58902(18) 0.0606(17) Uani 1 1 d . . . . .
C77 C 0.2993(8) 0.1994(4) 0.5163(4) 0.52(2) Uani 1 1 d D U . . .
C78 C 0.2925(13) 0.1859(9) 0.4519(5) 0.466(15) Uani 1 1 d D U . . .
H90 H 0.262896 0.206123 0.456384 0.559 Uiso 1 1 calc R U . . .
C79 C 0.2640(12) 0.1452(8) 0.4471(5) 0.486(19) Uani 1 1 d D U . . .
H42 H 0.239231 0.143926 0.465795 0.584 Uiso 1 1 calc R U . . .
H43 H 0.289788 0.121003 0.452454 0.584 Uiso 1 1 calc R U . . .
C80 C 0.2280(10) 0.1335(6) 0.4058(8) 0.52(2) Uani 1 1 d D U . . .
C81 C 0.2764(11) 0.2030(8) 0.3791(7) 0.54(2) Uani 1 1 d D U . . .
C82 C 0.3116(10) 0.2084(8) 0.4215(5) 0.443(17) Uani 1 1 d D U . . .
H44 H 0.348145 0.198043 0.419796 0.532 Uiso 1 1 calc R U . . .
H45 H 0.313871 0.240189 0.427443 0.532 Uiso 1 1 calc R U . . .
C83 C 0.2390(16) 0.2414(11) 0.3776(8) 0.61(3) Uani 1 1 d D U . . .
H70 H 0.259021 0.268890 0.377424 0.916 Uiso 1 1 calc R U . . .
H71 H 0.213995 0.239463 0.355477 0.916 Uiso 1 1 calc R U . . .
H72 H 0.219483 0.240744 0.398882 0.916 Uiso 1 1 calc R U . . .
C84 C 0.3192(14) 0.2022(17) 0.3545(7) 0.64(3) Uani 1 1 d D U . . .
H73 H 0.336739 0.230910 0.355043 0.957 Uiso 1 1 calc R U . . .
H74 H 0.345052 0.179372 0.362680 0.957 Uiso 1 1 calc R U . . .
H75 H 0.303657 0.195663 0.329635 0.957 Uiso 1 1 calc R U . . .
C85 C 0.1730(10) 0.1464(11) 0.4122(10) 0.49(2) Uani 1 1 d D U . . .
H76 H 0.160364 0.126703 0.430260 0.742 Uiso 1 1 calc R U . . .
H77 H 0.173045 0.176807 0.421070 0.742 Uiso 1 1 calc R U . . .
H78 H 0.149552 0.144167 0.389372 0.742 Uiso 1 1 calc R U . . .
C86 C 0.2402(16) 0.0858(9) 0.4001(10) 0.58(3) Uani 1 1 d D U . . .
H79 H 0.225453 0.067957 0.418492 0.876 Uiso 1 1 calc R U . . .
H80 H 0.224508 0.076713 0.375875 0.876 Uiso 1 1 calc R U . . .
H81 H 0.278611 0.081674 0.402144 0.876 Uiso 1 1 calc R U . . .
N1 N 0.6072(2) 0.48331(16) 0.48484(12) 0.0470(12) Uani 1 1 d . . . . .
N2 N 0.6193(2) 0.53460(15) 0.17707(13) 0.0473(12) Uani 1 1 d . . . . .
N3 N 0.6183(3) 0.6259(2) 0.28898(17) 0.088(2) Uani 1 1 d . . . . .
H91 H 0.650523 0.615350 0.292532 0.105 Uiso 1 1 calc R U . . .
N4 N 0.6385(5) 0.7451(4) 0.2277(3) 0.152(4) Uani 1 1 d . . . . .
N5 N 0.3892(7) 0.8277(4) 0.6204(6) 0.436(15) Uani 1 1 d D U . . .
H92 H 0.391539 0.826495 0.597020 0.523 Uiso 1 1 calc R U . . .
N6 N 0.4080(9) 0.9569(10) 0.6689(11) 0.513(18) Uani 1 1 d D U . . .
N7 N 0.3264(11) 0.1909(9) 0.4867(4) 0.455(15) Uani 1 1 d D U . . .
H93 H 0.361027 0.188632 0.488553 0.546 Uiso 1 1 calc R U . . .
O1 O 0.4200(11) 1.0015(8) 0.6739(10) 0.58(2) Uani 1 1 d D U . . .
O2 O 0.5317(2) 0.61558(18) 0.30073(13) 0.0743(14) Uani 1 1 d . . . . .
O3 O 0.6403(5) 0.7828(3) 0.2091(3) 0.200(5) Uani 1 1 d . . . . .
O4 O 0.55374(18) 0.51945(13) 0.54953(10) 0.0550(11) Uani 1 1 d . . . . .
O5 O 0.5660(2) 0.51949(14) 0.61082(11) 0.0680(14) Uani 1 1 d . . . . .
O6 O 0.1686(2) 0.92053(15) 0.60716(12) 0.0683(14) Uani 1 1 d . . . . .
O7 O 0.15995(19) 0.91996(14) 0.54562(12) 0.0631(12) Uani 1 1 d . . . . .
N8 N 0.2489(13) 0.1614(9) 0.3794(8) 0.55(2) Uani 1 1 d D U . . .
O8 O 0.3827(11) 0.7811(7) 0.6691(4) 0.526(19) Uani 1 1 d D U . . .
O9 O 0.54954(19) 0.42328(13) 0.54609(11) 0.0552(11) Uani 1 1 d . . . . .
O10 O 0.5576(2) 0.42457(17) 0.60825(12) 0.0702(13) Uani 1 1 d . . . . .
O11 O 0.1787(2) 0.01469(16) 0.61999(12) 0.0738(15) Uani 1 1 d . . . . .
O12 O 0.1675(2) 0.01385(17) 0.55835(13) 0.0699(13) Uani 1 1 d . . . . .
Zn1 Zn 0.60649(3) 0.47091(2) 0.53974(2) 0.03970(19) Uani 1 1 d . . . . .
Zn2 Zn 0.61850(3) 0.46894(2) 0.62118(2) 0.03880(19) Uani 1 1 d . . . . .
O13 O 0.2505(7) 0.2068(8) 0.5189(7) 0.522(19) Uani 1 1 d D U . . .
O14 O 0.264(2) 0.1341(12) 0.3498(10) 0.74(3) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N1 C1 C2 121.8(6) . . ?
C1 C2 C3 120.1(6) . . ?
C2 C3 C4 117.2(5) . . ?
C2 C3 C6 121.1(5) . . ?
C4 C3 C6 121.5(6) . . ?
C5 C4 C3 118.1(6) . . ?
N1 C5 C4 124.6(6) . . ?
C7 C6 C11 117.7(6) . . ?
C7 C6 C3 120.9(6) . . ?
C11 C6 C3 121.4(6) . . ?
C8 C7 C6 122.7(7) . . ?
C7 C8 C9 120.1(7) . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 C14 119.4(6) . . ?
C10 C9 C14 121.5(6) . . ?
C11 C10 C9 118.9(6) . . ?
C11 C10 C17 118.0(6) . . ?
C9 C10 C17 123.0(6) . . ?
C6 C11 C10 121.5(6) . . ?
C13 C12 N2 119.2(7) . . ?
C12 C13 C14 123.1(7) . . ?
C13 C14 C15 115.6(5) . . ?
C13 C14 C9 122.2(6) . . ?
C15 C14 C9 121.9(6) . . ?
C14 C15 C16 120.8(6) . . ?
N2 C16 C15 122.1(6) . . ?
O2 C17 N3 124.7(7) . . ?
O2 C17 C10 121.2(7) . . ?
N3 C17 C10 114.2(8) . . ?
C19 C18 N3 112.5(8) . . ?
C19 C18 C22 106.5(8) . . ?
N3 C18 C22 110.1(8) . . ?
C18 C19 C20 117.3(9) . . ?
N4 C20 C19 112.4(11) . . ?
N4 C20 C26 108.9(11) . . ?
C19 C20 C26 112.5(11) . . ?
N4 C20 C25 106.3(12) . . ?
C19 C20 C25 110.3(11) . . ?
C26 C20 C25 106.1(13) . . ?
N4 C21 C23 116.6(15) . . ?
N4 C21 C24 105.3(13) . . ?
C23 C21 C24 111.3(14) . . ?
N4 C21 C22 105.8(11) . . ?
C23 C21 C22 112.0(12) . . ?
C24 C21 C22 104.9(14) . . ?
C18 C22 C21 113.7(10) . . ?
O4 C27 O5 125.7(5) . . ?
O4 C27 C28 116.5(5) . . ?
O5 C27 C28 117.7(5) . . ?
C33 C28 C29 120.3(5) . . ?
C33 C28 C27 120.6(5) . . ?
C29 C28 C27 119.0(5) . . ?
C30 C29 C28 118.8(6) . . ?
C29 C30 C31 120.5(6) . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 C34 120.0(6) . . ?
C30 C31 C34 120.1(6) . . ?
C31 C32 C33 120.0(6) . . ?
C28 C33 C32 120.3(5) . . ?
C39 C34 C35 118.8(7) . . ?
C39 C34 C31 120.8(7) . . ?
C35 C34 C31 120.4(7) . . ?
C34 C35 C36 119.8(8) . . ?
C37 C36 C35 119.7(7) . . ?
C37 C36 C47 122.3(7) . . ?
C35 C36 C47 117.1(8) . . ?
C36 C37 C38 119.0(7) . . ?
C36 C37 C40 119.9(7) . . ?
C38 C37 C40 120.6(8) . . ?
C39 C38 C37 122.3(8) . . ?
C38 C39 C34 119.8(8) . . ?
C41 C40 C45 119.3(6) . . ?
C41 C40 C37 120.9(7) . . ?
C45 C40 C37 119.5(7) . . ?
C42 C41 C40 120.2(7) . . ?
C41 C42 C43 120.4(7) . . ?
C44 C43 C42 119.6(6) . . ?
C44 C43 C46 120.7(6) . . ?
C42 C43 C46 119.7(5) . . ?
C43 C44 C45 119.7(6) . . ?
C44 C45 C40 120.6(6) . . ?
O6 C46 O7 127.5(5) . . ?
O6 C46 C43 116.6(5) . . ?
O7 C46 C43 115.9(5) . . ?
O8 C47 N5 123.7(16) . . ?
O8 C47 C36 119.8(11) . . ?
N5 C47 C36 116.4(12) . . ?
C52 C48 N5 118.6(9) . . ?
C52 C48 C49 122.1(16) . . ?
N5 C48 C49 118.4(9) . . ?
C48 C49 C50 118.7(11) . . ?
N6 C50 C53 116(3) . . ?
N6 C50 C54 110(3) . . ?
C53 C50 C54 117.5(10) . . ?
N6 C50 C49 106.3(18) . . ?
C53 C50 C49 102.5(15) . . ?
C54 C50 C49 102.2(15) . . ?
N6 C51 C56 104(3) . . ?
N6 C51 C55 127(3) . . ?
C56 C51 C55 115.0(9) . . ?
N6 C51 C52 105.2(18) . . ?
C56 C51 C52 101.2(15) . . ?
C55 C51 C52 101.3(15) . . ?
C48 C52 C51 119.4(10) . . ?
O10 C57 O9 125.0(6) . . ?
O10 C57 C58 117.4(5) . . ?
O9 C57 C58 117.6(5) . . ?
C63 C58 C59 117.7(7) . . ?
C63 C58 C57 121.9(6) . . ?
C59 C58 C57 120.2(6) . . ?
C60 C59 C58 121.4(7) . . ?
C61 C60 C59 120.2(7) . . ?
C60 C61 C62 119.2(8) . . ?
C60 C61 C64 120.9(7) . . ?
C62 C61 C64 119.9(8) . . ?
C63 C62 C61 120.3(8) . . ?
C62 C63 C58 121.1(7) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C61 119.1(6) . . ?
C69 C64 C61 120.8(6) . . ?
C64 C65 C66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 C70 120.3(7) . . ?
C68 C67 C70 119.7(7) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C77 107.6(7) . . ?
C67 C68 C77 128.7(8) . . ?
C68 C69 C64 120.0 . . ?
C75 C70 C71 116.4(9) . . ?
C75 C70 C67 120.4(9) . . ?
C71 C70 C67 123.0(9) . . ?
C72 C71 C70 122.1(9) . . ?
C71 C72 C73 122.5(9) . . ?
C72 C73 C74 116.0(8) . . ?
C72 C73 C76 121.5(7) . . ?
C74 C73 C76 122.5(7) . . ?
C73 C74 C75 121.8(8) . . ?
C70 C75 C74 120.8(9) . . ?
O11 C76 O12 123.3(7) . . ?
O11 C76 C73 118.6(7) . . ?
O12 C76 C73 118.0(6) . . ?
O13 C77 N7 132.0(17) . . ?
O13 C77 C68 120.4(12) . . ?
N7 C77 C68 107.6(13) . . ?
C79 C78 C82 121.3(18) . . ?
C79 C78 N7 115.7(12) . . ?
C82 C78 N7 114.7(12) . . ?
C78 C79 C80 119.7(10) . . ?
N8 C80 C85 112.2(16) . . ?
N8 C80 C86 111.8(16) . . ?
C85 C80 C86 119.1(16) . . ?
N8 C80 C79 106.4(18) . . ?
C85 C80 C79 102.5(14) . . ?
C86 C80 C79 103.1(14) . . ?
N8 C81 C84 112.0(16) . . ?
N8 C81 C83 111.9(16) . . ?
C84 C81 C83 119.6(16) . . ?
N8 C81 C82 106.0(18) . . ?
C84 C81 C82 102.6(14) . . ?
C83 C81 C82 102.8(14) . . ?
C78 C82 C81 118.6(10) . . ?
C5 N1 C1 117.9(5) . . ?
C5 N1 Zn1 122.4(4) . . ?
C1 N1 Zn1 119.7(4) . . ?
C16 N2 C12 119.2(5) . . ?
C16 N2 Zn2 121.7(4) . 6_565 ?
C12 N2 Zn2 118.7(4) . 6_565 ?
C17 N3 C18 122.3(8) . . ?
O3 N4 C20 116.4(10) . . ?
O3 N4 C21 112.6(10) . . ?
C20 N4 C21 124.2(9) . . ?
C47 N5 C48 133(2) . . ?
O1 N6 C50 111.8(17) . . ?
O1 N6 C51 112.1(17) . . ?
C50 N6 C51 136(3) . . ?
C77 N7 C78 115(2) . . ?
C27 O4 Zn1 126.4(4) . . ?
C27 O5 Zn2 128.7(4) . . ?
C46 O6 Zn2 131.9(4) . 3_455 ?
C46 O7 Zn1 121.1(4) . 3_455 ?
C80 N8 C81 137(3) . . ?
C80 N8 O14 108.9(14) . . ?
C81 N8 O14 108.9(14) . . ?
C57 O9 Zn1 123.7(4) . . ?
C57 O10 Zn2 130.1(4) . . ?
C76 O11 Zn2 118.5(5) . 3_445 ?
C76 O12 Zn1 137.9(5) . 3_445 ?
O4 Zn1 O7 163.66(17) . 3_545 ?
O4 Zn1 N1 97.05(17) . . ?
O7 Zn1 N1 99.25(17) 3_545 . ?
O4 Zn1 O9 90.05(18) . . ?
O7 Zn1 O9 85.77(19) 3_545 . ?
N1 Zn1 O9 108.79(19) . . ?
O4 Zn1 O12 88.3(2) . 3 ?
O7 Zn1 O12 88.7(2) 3_545 3 ?
N1 Zn1 O12 97.0(2) . 3 ?
O9 Zn1 O12 154.17(17) . 3 ?
O4 Zn1 Zn2 80.18(11) . . ?
O7 Zn1 Zn2 83.60(12) 3_545 . ?
N1 Zn1 Zn2 168.77(16) . . ?
O9 Zn1 Zn2 82.19(11) . . ?
O12 Zn1 Zn2 72.12(13) 3 . ?
O5 Zn2 O6 154.56(17) . 3_545 ?
O5 Zn2 O10 89.4(2) . . ?
O6 Zn2 O10 86.9(2) 3_545 . ?
O5 Zn2 N2 99.10(18) . 6_566 ?
O6 Zn2 N2 106.32(18) 3_545 6_566 ?
O10 Zn2 N2 96.84(19) . 6_566 ?
O5 Zn2 O11 87.8(2) . 3 ?
O6 Zn2 O11 89.5(2) 3_545 3 ?
O10 Zn2 O11 165.46(18) . 3 ?
N2 Zn2 O11 97.69(19) 6_566 3 ?
O5 Zn2 Zn1 78.86(12) . . ?
O6 Zn2 Zn1 75.75(12) 3_545 . ?
O10 Zn2 Zn1 78.02(12) . . ?
N2 Zn2 Zn1 174.44(15) 6_566 . ?
O11 Zn2 Zn1 87.44(13) 3 . ?
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 1.345(7) . ?
C1 C2 1.379(8) . ?
C2 C3 1.391(9) . ?
C3 C4 1.403(8) . ?
C3 C6 1.481(8) . ?
C4 C5 1.376(8) . ?
C5 N1 1.315(7) . ?
C6 C7 1.383(9) . ?
C6 C11 1.389(10) . ?
C7 C8 1.359(9) . ?
C8 C9 1.395(10) . ?
C9 C10 1.411(9) . ?
C9 C14 1.484(8) . ?
C10 C11 1.395(8) . ?
C10 C17 1.501(10) . ?
C12 C13 1.361(9) . ?
C12 N2 1.371(9) . ?
C13 C14 1.376(9) . ?
C14 C15 1.376(9) . ?
C15 C16 1.377(8) . ?
C16 N2 1.312(8) . ?
C17 O2 1.213(9) . ?
C17 N3 1.347(10) . ?
C18 C19 1.451(11) . ?
C18 N3 1.461(11) . ?
C18 C22 1.510(13) . ?
C19 C20 1.497(14) . ?
C20 N4 1.427(14) . ?
C20 C26 1.540(15) . ?
C20 C25 1.63(2) . ?
C21 N4 1.458(16) . ?
C21 C23 1.52(2) . ?
C21 C24 1.57(2) . ?
C21 C22 1.615(17) . ?
C27 O4 1.241(6) . ?
C27 O5 1.245(6) . ?
C27 C28 1.509(7) . ?
C28 C33 1.376(8) . ?
C28 C29 1.396(8) . ?
C29 C30 1.388(8) . ?
C30 C31 1.393(10) . ?
C31 C32 1.373(9) . ?
C31 C34 1.500(8) . ?
C32 C33 1.390(8) . ?
C34 C39 1.380(11) . ?
C34 C35 1.386(11) . ?
C35 C36 1.423(10) . ?
C36 C37 1.360(11) . ?
C36 C47 1.500(9) . ?
C37 C38 1.369(12) . ?
C37 C40 1.507(8) . ?
C38 C39 1.369(10) . ?
C40 C41 1.377(10) . ?
C40 C45 1.395(10) . ?
C41 C42 1.378(9) . ?
C42 C43 1.399(9) . ?
C43 C44 1.375(8) . ?
C43 C46 1.503(7) . ?
C44 C45 1.385(8) . ?
C46 O6 1.234(7) . ?
C46 O7 1.243(7) . ?
C47 O8 1.251(9) . ?
C47 N5 1.321(16) . ?
C48 C52 1.404(12) . ?
C48 N5 1.412(13) . ?
C48 C49 1.410(12) . ?
C49 C50 1.69(3) . ?
C50 N6 1.418(17) . ?
C50 C53 1.481(7) . ?
C50 C54 1.483(7) . ?
C51 N6 1.425(17) . ?
C51 C56 1.492(7) . ?
C51 C55 1.494(7) . ?
C51 C52 1.70(3) . ?
C57 O10 1.251(7) . ?
C57 O9 1.279(7) . ?
C57 C58 1.483(9) . ?
C58 C63 1.390(9) . ?
C58 C59 1.405(8) . ?
C59 C60 1.385(10) . ?
C60 C61 1.377(11) . ?
C61 C62 1.404(11) . ?
C61 C64 1.486(9) . ?
C62 C63 1.385(11) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C70 1.485(10) . ?
C68 C69 1.3900 . ?
C68 C77 1.508(10) . ?
C70 C75 1.362(12) . ?
C70 C71 1.378(13) . ?
C71 C72 1.332(13) . ?
C72 C73 1.365(11) . ?
C73 C74 1.368(11) . ?
C73 C76 1.470(10) . ?
C74 C75 1.381(11) . ?
C76 O11 1.261(7) . ?
C76 O12 1.267(8) . ?
C77 O13 1.251(10) . ?
C77 N7 1.359(17) . ?
C78 C79 1.408(12) . ?
C78 C82 1.418(12) . ?
C78 N7 1.447(15) . ?
C79 C80 1.69(3) . ?
C80 N8 1.414(17) . ?
C80 C85 1.469(13) . ?
C80 C86 1.471(13) . ?
C81 N8 1.415(17) . ?
C81 C84 1.469(13) . ?
C81 C83 1.470(13) . ?
C81 C82 1.69(3) . ?
N1 Zn1 2.030(4) . ?
N2 Zn2 2.031(5) 6_565 ?
N4 O3 1.315(11) . ?
N6 O1 1.37(3) . ?
O4 Zn1 2.012(4) . ?
O5 Zn2 2.002(4) . ?
O6 Zn2 2.011(4) 3_455 ?
O7 Zn1 2.014(4) 3_455 ?
N8 O14 1.43(3) . ?
O9 Zn1 2.038(4) . ?
O10 Zn2 2.026(5) . ?
O11 Zn2 2.031(5) 3_445 ?
O12 Zn1 2.042(5) 3_445 ?
Zn1 Zn2 2.9404(8) . ?
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 -4.9(12) . . . . ?
C1 C2 C3 C4 5.6(12) . . . . ?
C1 C2 C3 C6 -178.9(8) . . . . ?
C2 C3 C4 C5 -2.4(11) . . . . ?
C6 C3 C4 C5 -177.9(7) . . . . ?
C3 C4 C5 N1 -1.8(11) . . . . ?
C2 C3 C6 C7 27.8(13) . . . . ?
C4 C3 C6 C7 -156.9(9) . . . . ?
C2 C3 C6 C11 -154.1(8) . . . . ?
C4 C3 C6 C11 21.2(13) . . . . ?
C11 C6 C7 C8 0.4(15) . . . . ?
C3 C6 C7 C8 178.6(9) . . . . ?
C6 C7 C8 C9 0.7(17) . . . . ?
C7 C8 C9 C10 -0.2(15) . . . . ?
C7 C8 C9 C14 177.8(9) . . . . ?
C8 C9 C10 C11 -1.4(13) . . . . ?
C14 C9 C10 C11 -179.4(7) . . . . ?
C8 C9 C10 C17 174.5(8) . . . . ?
C14 C9 C10 C17 -3.4(13) . . . . ?
C7 C6 C11 C10 -2.1(13) . . . . ?
C3 C6 C11 C10 179.7(7) . . . . ?
C9 C10 C11 C6 2.7(12) . . . . ?
C17 C10 C11 C6 -173.5(8) . . . . ?
N2 C12 C13 C14 -0.7(14) . . . . ?
C12 C13 C14 C15 0.2(13) . . . . ?
C12 C13 C14 C9 173.1(9) . . . . ?
C8 C9 C14 C13 -37.3(13) . . . . ?
C10 C9 C14 C13 140.7(9) . . . . ?
C8 C9 C14 C15 135.2(9) . . . . ?
C10 C9 C14 C15 -46.9(12) . . . . ?
C13 C14 C15 C16 0.2(12) . . . . ?
C9 C14 C15 C16 -172.7(7) . . . . ?
C14 C15 C16 N2 -0.1(11) . . . . ?
C11 C10 C17 O2 -65.6(10) . . . . ?
C9 C10 C17 O2 118.4(9) . . . . ?
C11 C10 C17 N3 114.7(8) . . . . ?
C9 C10 C17 N3 -61.3(10) . . . . ?
N3 C18 C19 C20 -176.5(11) . . . . ?
C22 C18 C19 C20 -55.7(15) . . . . ?
C18 C19 C20 N4 43.9(18) . . . . ?
C18 C19 C20 C26 167.3(13) . . . . ?
C18 C19 C20 C25 -74.5(14) . . . . ?
C19 C18 C22 C21 59.3(15) . . . . ?
N3 C18 C22 C21 -178.4(11) . . . . ?
N4 C21 C22 C18 -50.4(17) . . . . ?
C23 C21 C22 C18 77.6(15) . . . . ?
C24 C21 C22 C18 -161.5(13) . . . . ?
O4 C27 C28 C33 -4.2(10) . . . . ?
O5 C27 C28 C33 176.9(7) . . . . ?
O4 C27 C28 C29 172.7(7) . . . . ?
O5 C27 C28 C29 -6.2(10) . . . . ?
C33 C28 C29 C30 -4.9(13) . . . . ?
C27 C28 C29 C30 178.2(8) . . . . ?
C28 C29 C30 C31 4.9(15) . . . . ?
C29 C30 C31 C32 -3.2(16) . . . . ?
C29 C30 C31 C34 177.6(10) . . . . ?
C30 C31 C32 C33 1.3(14) . . . . ?
C34 C31 C32 C33 -179.5(8) . . . . ?
C29 C28 C33 C32 3.1(12) . . . . ?
C27 C28 C33 C32 179.9(7) . . . . ?
C31 C32 C33 C28 -1.2(12) . . . . ?
C32 C31 C34 C39 38.8(15) . . . . ?
C30 C31 C34 C39 -142.0(11) . . . . ?
C32 C31 C34 C35 -143.4(11) . . . . ?
C30 C31 C34 C35 35.9(16) . . . . ?
C39 C34 C35 C36 -5.6(19) . . . . ?
C31 C34 C35 C36 176.4(11) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C34 C35 C36 C47 -168.7(12) . . . . ?
C35 C36 C37 C38 5.0(19) . . . . ?
C47 C36 C37 C38 174.2(12) . . . . ?
C35 C36 C37 C40 177.6(11) . . . . ?
C47 C36 C37 C40 -13.2(18) . . . . ?
C36 C37 C38 C39 -6.7(19) . . . . ?
C40 C37 C38 C39 -179.3(11) . . . . ?
C37 C38 C39 C34 2.0(19) . . . . ?
C35 C34 C39 C38 4.2(18) . . . . ?
C31 C34 C39 C38 -177.9(10) . . . . ?
C36 C37 C40 C41 -34.1(18) . . . . ?
C38 C37 C40 C41 138.4(13) . . . . ?
C36 C37 C40 C45 140.3(12) . . . . ?
C38 C37 C40 C45 -47.3(17) . . . . ?
C45 C40 C41 C42 3.7(19) . . . . ?
C37 C40 C41 C42 178.1(11) . . . . ?
C40 C41 C42 C43 -1.7(19) . . . . ?
C41 C42 C43 C44 -1.6(16) . . . . ?
C41 C42 C43 C46 179.6(10) . . . . ?
C42 C43 C44 C45 2.8(14) . . . . ?
C46 C43 C44 C45 -178.3(8) . . . . ?
C43 C44 C45 C40 -0.8(15) . . . . ?
C41 C40 C45 C44 -2.4(17) . . . . ?
C37 C40 C45 C44 -176.9(10) . . . . ?
C44 C43 C46 O6 -172.8(8) . . . . ?
C42 C43 C46 O6 6.1(11) . . . . ?
C44 C43 C46 O7 6.0(11) . . . . ?
C42 C43 C46 O7 -175.2(8) . . . . ?
C37 C36 C47 O8 127.7(15) . . . . ?
C35 C36 C47 O8 -62.9(12) . . . . ?
C37 C36 C47 N5 -52.4(15) . . . . ?
C35 C36 C47 N5 117.1(12) . . . . ?
C52 C48 C49 C50 28(5) . . . . ?
N5 C48 C49 C50 -163(2) . . . . ?
C48 C49 C50 N6 -24(3) . . . . ?
C48 C49 C50 C53 98(3) . . . . ?
C48 C49 C50 C54 -140(3) . . . . ?
N5 C48 C52 C51 163(2) . . . . ?
C49 C48 C52 C51 -28(5) . . . . ?
N6 C51 C52 C48 25(3) . . . . ?
C56 C51 C52 C48 133(3) . . . . ?
C55 C51 C52 C48 -108(3) . . . . ?
O10 C57 C58 C63 -178.1(7) . . . . ?
O9 C57 C58 C63 3.7(10) . . . . ?
O10 C57 C58 C59 -2.5(9) . . . . ?
O9 C57 C58 C59 179.3(6) . . . . ?
C63 C58 C59 C60 -1.3(12) . . . . ?
C57 C58 C59 C60 -177.1(7) . . . . ?
C58 C59 C60 C61 1.6(14) . . . . ?
C59 C60 C61 C62 -0.7(16) . . . . ?
C59 C60 C61 C64 176.8(9) . . . . ?
C60 C61 C62 C63 -0.6(18) . . . . ?
C64 C61 C62 C63 -178.0(10) . . . . ?
C61 C62 C63 C58 0.9(17) . . . . ?
C59 C58 C63 C62 0.1(14) . . . . ?
C57 C58 C63 C62 175.8(9) . . . . ?
C60 C61 C64 C65 -8.9(14) . . . . ?
C62 C61 C64 C65 168.5(10) . . . . ?
C60 C61 C64 C69 167.1(9) . . . . ?
C62 C61 C64 C69 -15.5(15) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C61 C64 C65 C66 176.1(10) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 178.1(12) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C70 C67 C68 C69 -178.1(12) . . . . ?
C66 C67 C68 C77 -155.4(12) . . . . ?
C70 C67 C68 C77 26.5(15) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C77 C68 C69 C64 160.1(11) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C61 C64 C69 C68 -176.1(10) . . . . ?
C66 C67 C70 C75 17.6(17) . . . . ?
C68 C67 C70 C75 -164.3(11) . . . . ?
C66 C67 C70 C71 -166.9(12) . . . . ?
C68 C67 C70 C71 11.2(19) . . . . ?
C75 C70 C71 C72 4(2) . . . . ?
C67 C70 C71 C72 -171.5(14) . . . . ?
C70 C71 C72 C73 -4(2) . . . . ?
C71 C72 C73 C74 -0.4(19) . . . . ?
C71 C72 C73 C76 179.9(12) . . . . ?
C72 C73 C74 C75 5.3(16) . . . . ?
C76 C73 C74 C75 -175.0(9) . . . . ?
C71 C70 C75 C74 1(2) . . . . ?
C67 C70 C75 C74 176.5(12) . . . . ?
C73 C74 C75 C70 -5.5(19) . . . . ?
C72 C73 C76 O11 175.3(9) . . . . ?
C74 C73 C76 O11 -4.4(13) . . . . ?
C72 C73 C76 O12 -1.8(13) . . . . ?
C74 C73 C76 O12 178.5(9) . . . . ?
C69 C68 C77 O13 -111.5(11) . . . . ?
C67 C68 C77 O13 46.2(14) . . . . ?
C69 C68 C77 N7 68.5(11) . . . . ?
C67 C68 C77 N7 -133.8(14) . . . . ?
C82 C78 C79 C80 -27(5) . . . . ?
N7 C78 C79 C80 -174(2) . . . . ?
C78 C79 C80 N8 20(3) . . . . ?
C78 C79 C80 C85 -98(3) . . . . ?
C78 C79 C80 C86 138(3) . . . . ?
C79 C78 C82 C81 31(4) . . . . ?
N7 C78 C82 C81 177(2) . . . . ?
N8 C81 C82 C78 -26(3) . . . . ?
C84 C81 C82 C78 -144(3) . . . . ?
C83 C81 C82 C78 91(3) . . . . ?
C4 C5 N1 C1 2.7(11) . . . . ?
C4 C5 N1 Zn1 -178.8(6) . . . . ?
C2 C1 N1 C5 0.7(11) . . . . ?
C2 C1 N1 Zn1 -177.8(6) . . . . ?
C15 C16 N2 C12 -0.5(10) . . . . ?
C15 C16 N2 Zn2 173.2(5) . . . 6_565 ?
C13 C12 N2 C16 0.9(12) . . . . ?
C13 C12 N2 Zn2 -173.0(7) . . . 6_565 ?
O2 C17 N3 C18 -7.0(11) . . . . ?
C10 C17 N3 C18 172.7(6) . . . . ?
C19 C18 N3 C17 -108.7(10) . . . . ?
C22 C18 N3 C17 132.6(9) . . . . ?
C19 C20 N4 O3 174.0(12) . . . . ?
C26 C20 N4 O3 48.7(19) . . . . ?
C25 C20 N4 O3 -65.3(14) . . . . ?
C19 C20 N4 C21 -37(2) . . . . ?
C26 C20 N4 C21 -162.4(15) . . . . ?
C25 C20 N4 C21 83.6(17) . . . . ?
C23 C21 N4 O3 64.5(16) . . . . ?
C24 C21 N4 O3 -59.4(18) . . . . ?
C22 C21 N4 O3 -170.2(12) . . . . ?
C23 C21 N4 C20 -85.4(18) . . . . ?
C24 C21 N4 C20 150.7(16) . . . . ?
C22 C21 N4 C20 40(2) . . . . ?
O8 C47 N5 C48 -10.8(13) . . . . ?
C36 C47 N5 C48 169.2(12) . . . . ?
C52 C48 N5 C47 -108(3) . . . . ?
C49 C48 N5 C47 83(4) . . . . ?
C53 C50 N6 O1 99(4) . . . . ?
C54 C50 N6 O1 -38(4) . . . . ?
C49 C50 N6 O1 -148(3) . . . . ?
C53 C50 N6 C51 -81(6) . . . . ?
C54 C50 N6 C51 142(4) . . . . ?
C49 C50 N6 C51 32(6) . . . . ?
C56 C51 N6 O1 42(4) . . . . ?
C55 C51 N6 O1 -95(4) . . . . ?
C52 C51 N6 O1 148(3) . . . . ?
C56 C51 N6 C50 -139(5) . . . . ?
C55 C51 N6 C50 85(6) . . . . ?
C52 C51 N6 C50 -33(6) . . . . ?
O13 C77 N7 C78 -5.7(15) . . . . ?
C68 C77 N7 C78 174.3(15) . . . . ?
C79 C78 N7 C77 -75(4) . . . . ?
C82 C78 N7 C77 136(3) . . . . ?
O5 C27 O4 Zn1 -5.0(10) . . . . ?
C28 C27 O4 Zn1 176.2(4) . . . . ?
O4 C27 O5 Zn2 0.8(11) . . . . ?
C28 C27 O5 Zn2 179.6(5) . . . . ?
O7 C46 O6 Zn2 5.4(11) . . . 3_455 ?
C43 C46 O6 Zn2 -176.0(5) . . . 3_455 ?
O6 C46 O7 Zn1 -3.4(10) . . . 3_455 ?
C43 C46 O7 Zn1 178.0(5) . . . 3_455 ?
C85 C80 N8 C81 86(5) . . . . ?
C86 C80 N8 C81 -137(3) . . . . ?
C79 C80 N8 C81 -25(4) . . . . ?
C85 C80 N8 O14 -123(3) . . . . ?
C86 C80 N8 O14 14(4) . . . . ?
C79 C80 N8 O14 126(3) . . . . ?
C84 C81 N8 C80 139(3) . . . . ?
C83 C81 N8 C80 -83(5) . . . . ?
C82 C81 N8 C80 28(4) . . . . ?
C84 C81 N8 O14 -12(4) . . . . ?
C83 C81 N8 O14 126(3) . . . . ?
C82 C81 N8 O14 -123(3) . . . . ?
O10 C57 O9 Zn1 9.4(8) . . . . ?
C58 C57 O9 Zn1 -172.5(4) . . . . ?
O9 C57 O10 Zn2 -13.9(9) . . . . ?
C58 C57 O10 Zn2 168.1(4) . . . . ?
O12 C76 O11 Zn2 -8.9(9) . . . 3_445 ?
C73 C76 O11 Zn2 174.2(5) . . . 3_445 ?
O11 C76 O12 Zn1 11.9(12) . . . 3_445 ?
C73 C76 O12 Zn1 -171.2(6) . . . 3_445 ?
