#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:15:46 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243906.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_7243906
loop_
_publ_author_name
'Park, Junmyeong'
'Kim, Dongwon'
'Kim, Dongwook'
'Jung, Ok-Sang'
_publ_section_title
;
 Pair of chiral molecular ladders and successive hydration in
 single-crystal-to-single-crystal mode
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              8546
_journal_page_last               8552
_journal_paper_doi               10.1039/D1CE01332G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C108 H84 N18 O36 Zn3'
_chemical_formula_weight         2406.04
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-06 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.531(2)
_cell_length_b                   15.531(2)
_cell_length_c                   89.937(18)
_cell_measurement_reflns_used    234112
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      33.941
_cell_measurement_theta_min      0.384
_cell_volume                     18787(5)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.670
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       117
_diffrn_reflns_limit_l_min       -117
_diffrn_reflns_number            141001
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        23.703
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.443
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             7416
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 6871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1574
_refine_ls_number_reflns         28334
_refine_ls_number_restraints     2954
_refine_ls_restrained_S_all      1.717
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.1014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2793
_refine_ls_wR_factor_ref         0.2997
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                18508
_reflns_number_total             28334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01332g2.cif
_cod_data_source_block           ZnNO32_1S2R
_cod_depositor_comments
'Adding full bibliography for 7243905--7243908.cif.'
_cod_original_cell_volume        18787(7)
_cod_database_code               7243906
_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   0.883
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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
C59 C 0.3853(5) 0.6160(7) 0.44442(9) 0.091(3) Uani 1 1 d G U . . .
C64 C 0.4723(6) 0.6488(8) 0.45254(9) 0.095(3) Uani 1 1 d G U . . .
C63 C 0.5418(6) 0.7497(8) 0.45321(11) 0.117(4) Uani 1 1 d G U . . .
H63 H 0.600623 0.771828 0.458706 0.141 Uiso 1 1 calc R U . . .
C62 C 0.5242(8) 0.8178(7) 0.44576(14) 0.128(5) Uani 1 1 d G U . . .
H62 H 0.571157 0.886028 0.446215 0.154 Uiso 1 1 calc R U . . .
C61 C 0.4372(9) 0.7850(8) 0.43764(12) 0.135(5) Uani 1 1 d G U . . .
H61 H 0.425269 0.831118 0.432597 0.162 Uiso 1 1 calc R U . . .
C60 C 0.3677(6) 0.6842(9) 0.43696(10) 0.118(4) Uani 1 1 d G U . . .
H60 H 0.308843 0.662009 0.431470 0.142 Uiso 1 1 calc R U . . .
C27 C 0.9639(14) 0.8549(14) 0.43973(15) 0.161(6) Uani 1 1 d G U . . .
C28 C 0.9189(17) 0.9093(16) 0.43558(18) 0.219(9) Uani 1 1 d G U . . .
H28 H 0.915812 0.923407 0.425496 0.263 Uiso 1 1 calc R U . . .
C29 C 0.8784(19) 0.9428(18) 0.4463(2) 0.244(10) Uani 1 1 d G U . . .
H29 H 0.847906 0.979603 0.443543 0.293 Uiso 1 1 calc R U . . .
C30 C 0.8829(18) 0.9220(19) 0.4613(2) 0.239(9) Uani 1 1 d G U . . .
H30 H 0.855465 0.944641 0.468545 0.287 Uiso 1 1 calc R U . . .
C31 C 0.9279(15) 0.8676(17) 0.46541(15) 0.210(8) Uani 1 1 d G U . . .
H31 H 0.930928 0.853481 0.475501 0.252 Uiso 1 1 calc R U . . .
C32 C 0.9684(13) 0.8341(13) 0.45465(15) 0.148(5) Uani 1 1 d G U . . .
C11 C 1.6147(5) 1.2327(6) 0.53727(9) 0.090(3) Uani 1 1 d G U . . .
C12 C 1.6297(7) 1.3177(6) 0.54469(10) 0.122(5) Uani 1 1 d G U . . .
H12 H 1.687735 1.355105 0.550332 0.146 Uiso 1 1 calc R U . . .
C13 C 1.5589(9) 1.3473(7) 0.54376(12) 0.136(5) Uani 1 1 d G U . . .
H13 H 1.569070 1.404694 0.548774 0.163 Uiso 1 1 calc R U . . .
C14 C 1.4731(8) 1.2919(8) 0.53541(13) 0.123(4) Uani 1 1 d G U . . .
H14 H 1.425268 1.311899 0.534786 0.148 Uiso 1 1 calc R U . . .
C15 C 1.4581(6) 1.2070(7) 0.52800(11) 0.113(4) Uani 1 1 d G U . . .
H15 H 1.400132 1.169515 0.522357 0.136 Uiso 1 1 calc R U . . .
C16 C 1.5289(6) 1.1774(5) 0.52893(9) 0.090(3) Uani 1 1 d G U . . .
C84 C 1.1528(13) 1.0354(10) 0.52000(19) 0.199(9) Uani 1 1 d G U . . .
H84 H 1.190999 1.082643 0.512721 0.239 Uiso 1 1 calc R U . . .
C83 C 1.1540(14) 1.0653(8) 0.5346(2) 0.214(10) Uani 1 1 d G U . . .
H83 H 1.193110 1.132734 0.537203 0.257 Uiso 1 1 calc R U . . .
C82 C 1.0976(13) 0.9955(10) 0.54538(17) 0.191(8) Uani 1 1 d G U . . .
H82 H 1.098401 1.015718 0.555254 0.230 Uiso 1 1 calc R U . . .
C81 C 1.0398(11) 0.8958(9) 0.54154(14) 0.146(5) Uani 1 1 d G U . . .
C86 C 1.0385(11) 0.8659(8) 0.52694(15) 0.131(5) Uani 1 1 d G U . . .
C85 C 1.0950(12) 0.9357(11) 0.51617(14) 0.182(8) Uani 1 1 d G U . . .
H85 H 1.094178 0.915532 0.506290 0.219 Uiso 1 1 calc R U . . .
C22 C 1.4462(8) 0.8737(7) 0.56295(11) 0.071(2) Uani 1 1 d . U . . .
H22 H 1.417624 0.901216 0.556737 0.085 Uiso 1 1 calc R U . . .
C23 C 1.1012(6) 0.7344(6) 0.47574(9) 0.0543(17) Uani 1 1 d . U . . .
C98 C 1.1226(8) 0.4708(11) 0.41819(13) 0.087(3) Uani 1 1 d . U . . .
H98 H 1.160714 0.442357 0.415161 0.105 Uiso 1 1 calc R U . . .
C99 C 1.1332(10) 0.5564(14) 0.41091(13) 0.110(5) Uani 1 1 d . U . . .
H99 H 1.180393 0.585944 0.403264 0.132 Uiso 1 1 calc R U . . .
C100 C 1.0780(9) 0.5950(12) 0.41468(13) 0.099(4) Uani 1 1 d . U . . .
H100 H 1.084374 0.649901 0.409336 0.119 Uiso 1 1 calc R U . . .
C101 C 1.0088(8) 0.5561(9) 0.42666(12) 0.078(3) Uani 1 1 d . U . . .
H101 H 0.971356 0.585624 0.429597 0.094 Uiso 1 1 calc R U . . .
C102 C 0.9991(7) 0.4705(8) 0.43394(10) 0.066(2) Uani 1 1 d . U . . .
C103 C 1.0999(10) 0.4058(15) 0.47276(14) 0.144(6) Uani 1 1 d D U . . .
C104 C 1.1848(7) 0.4981(15) 0.48022(13) 0.129(5) Uani 1 1 d D U . . .
C105 C 1.2352(10) 0.5931(15) 0.47502(16) 0.112(4) Uani 1 1 d . U . . .
H105 H 1.208002 0.613478 0.467390 0.134 Uiso 1 1 calc R U . . .
C106 C 1.3287(11) 0.6608(16) 0.48117(19) 0.120(4) Uani 1 1 d . U . . .
H106 H 1.363067 0.727303 0.477981 0.144 Uiso 1 1 calc R U . . .
C107 C 1.3682(10) 0.6286(17) 0.49171(15) 0.114(5) Uani 1 1 d . U . . .
H107 H 1.432212 0.672714 0.495360 0.136 Uiso 1 1 calc R U . . .
C108 C 1.2294(10) 0.474(2) 0.49175(16) 0.168(7) Uani 1 1 d . U . . .
H108 H 1.193938 0.410271 0.495980 0.202 Uiso 1 1 calc R U . . .
C97 C 1.0571(7) 0.4302(10) 0.42956(11) 0.076(3) Uani 1 1 d . U . . .
C96 C 1.0382(8) 0.3473(10) 0.43961(12) 0.080(3) Uani 1 1 d . U . . .
H96A H 1.100277 0.349390 0.442329 0.096 Uiso 1 1 calc R U . . .
H96B H 0.993183 0.282979 0.435008 0.096 Uiso 1 1 calc R U . . .
C95 C 0.9913(8) 0.3651(9) 0.45279(10) 0.071(2) Uani 1 1 d . U . . .
H95 H 0.948965 0.303933 0.458578 0.085 Uiso 1 1 calc R U . . .
C94 C 0.9324(6) 0.4136(8) 0.44624(9) 0.0603(19) Uani 1 1 d . U . . .
H94 H 0.870137 0.359924 0.441859 0.072 Uiso 1 1 calc R U . . .
C93 C 0.8110(6) 0.4431(6) 0.45863(8) 0.0505(17) Uani 1 1 d . U . . .
C92 C 0.6419(17) 0.716(2) 0.5368(3) 0.180(7) Uani 1 1 d . U . . .
H92 H 0.690839 0.765028 0.542932 0.216 Uiso 1 1 calc R U . . .
C91 C 0.5521(18) 0.717(2) 0.5332(3) 0.195(8) Uani 1 1 d . U . . .
H91 H 0.544671 0.771551 0.535855 0.233 Uiso 1 1 calc R U . . .
C90 C 0.4808(14) 0.640(2) 0.5262(2) 0.171(7) Uani 1 1 d . U . . .
H90 H 0.420642 0.639604 0.524737 0.205 Uiso 1 1 calc R U . . .
C89 C 0.5769(11) 0.5768(18) 0.52322(14) 0.134(5) Uani 1 1 d . U . . .
H89 H 0.587805 0.530312 0.518106 0.161 Uiso 1 1 calc R U . . .
Zn1 Zn 1.23846(10) 0.76240(10) 0.57434(2) 0.0754(3) Uani 1 1 d . . . . .
N1 N 1.4384(7) 1.0073(7) 0.51823(9) 0.089(3) Uani 1 1 d . U . . .
H1 H 1.404826 0.969833 0.525686 0.106 Uiso 1 1 calc R U . . .
O1 O 1.4373(9) 1.0306(7) 0.49388(10) 0.152(6) Uani 1 1 d . U . . .
C1 C 1.3089(7) 0.8796(8) 0.50352(10) 0.078(3) Uani 1 1 d . U . . .
Zn2 Zn 0.61988(13) 0.0817(2) 0.47273(2) 0.1584(12) Uani 1 1 d . U . . .
O2 O 1.5537(5) 1.0113(5) 0.54197(7) 0.0708(17) Uani 1 1 d . U . . .
C2 C 1.2903(7) 0.8036(7) 0.51351(10) 0.067(2) Uani 1 1 d . U . . .
H2 H 1.334202 0.815772 0.521466 0.080 Uiso 1 1 calc R U . . .
N2 N 1.3891(6) 0.8083(6) 0.57303(9) 0.0659(17) Uani 1 1 d . U . . .
O3 O 1.6908(6) 1.0038(9) 0.54725(11) 0.116(3) Uani 1 1 d . U . . .
C3 C 1.2077(6) 0.7107(6) 0.51178(9) 0.0556(18) Uani 1 1 d . U . . .
Zn3 Zn 0.38047(14) 0.4629(3) 0.50918(2) 0.1622(12) Uani 1 1 d . U . . .
N3 N 1.0795(6) 0.8001(6) 0.47003(10) 0.074(2) Uani 1 1 d . U . . .
H3 H 1.100089 0.856414 0.474592 0.089 Uiso 1 1 calc R U . . .
C4 C 1.1453(6) 0.6884(6) 0.49939(8) 0.0486(16) Uani 1 1 d . U . . .
H4 H 1.091208 0.623865 0.498020 0.058 Uiso 1 1 calc R U . . .
O4 O 1.0654(4) 0.6508(4) 0.47079(7) 0.0588(14) Uani 1 1 d . U . . .
C5 C 1.1651(6) 0.7647(6) 0.48891(9) 0.0533(17) Uani 1 1 d . U . . .
O5 O 1.1781(7) 0.8993(8) 0.44407(10) 0.111(3) Uani 1 1 d . U . . .
N5 N 1.0944(5) 0.5608(5) 0.52505(7) 0.0525(15) Uani 1 1 d . U . . .
H5 H 1.048259 0.562344 0.519760 0.063 Uiso 1 1 calc R U . . .
O6 O 1.2518(7) 0.8141(9) 0.45128(13) 0.116(3) Uani 1 1 d . U . . .
N6 N 0.6810(9) 0.2186(12) 0.48463(11) 0.128(5) Uani 1 1 d . U . . .
C6 C 1.2457(7) 0.8589(6) 0.49116(10) 0.062(2) Uani 1 1 d . U . . .
H6 H 1.258376 0.909861 0.484357 0.074 Uiso 1 1 calc R U . . .
C7 C 1.4047(8) 0.9802(9) 0.50500(13) 0.097(4) Uani 1 1 d . U . . .
O7 O 1.2592(5) 0.6346(5) 0.52997(7) 0.0702(17) Uani 1 1 d . U . . .
N7 N 0.5602(7) 0.5671(9) 0.46340(10) 0.090(3) Uani 1 1 d . U . . .
H7 H 0.591507 0.559025 0.455992 0.108 Uiso 1 1 calc R U . . .
C8 C 1.5329(7) 1.1006(9) 0.52116(11) 0.087(3) Uani 1 1 d . U . . .
H8 H 1.563028 1.128142 0.511357 0.105 Uiso 1 1 calc R U . . .
N8 N 0.6117(6) 0.4191(6) 0.40872(10) 0.0701(19) Uani 1 1 d . U . . .
O8 O 0.9291(6) 0.3700(5) 0.52019(8) 0.081(2) Uani 1 1 d . U . . .
C9 C 1.6104(7) 1.0863(9) 0.53004(11) 0.082(3) Uani 1 1 d . U . . .
H9 H 1.647378 1.064464 0.523559 0.098 Uiso 1 1 calc R U . . .
N9 N 0.9215(6) 0.7200(6) 0.51194(10) 0.075(2) Uani 1 1 d . U . . .
H9A H 0.900747 0.755532 0.507336 0.089 Uiso 1 1 calc R U . . .
O9 O 0.9775(8) 0.3758(12) 0.49894(11) 0.143(5) Uani 1 1 d . U . . .
C10 C 1.6773(8) 1.1864(10) 0.53673(12) 0.098(4) Uani 1 1 d . U . . .
H10A H 1.698815 1.180178 0.546718 0.118 Uiso 1 1 calc R U . . .
H10B H 1.736132 1.225236 0.530503 0.118 Uiso 1 1 calc R U . . .
O10 O 0.5665(9) 0.5983(12) 0.48775(10) 0.142(5) Uani 1 1 d . U . . .
N10 N 0.4865(9) 0.5659(16) 0.52133(13) 0.141(4) Uani 1 1 d . U . . .
O11 O 0.4463(5) 0.4590(6) 0.43989(7) 0.0760(18) Uani 1 1 d . U . . .
N11 N 0.9061(5) 0.4660(6) 0.45668(8) 0.0567(16) Uani 1 1 d . U . . .
H11 H 0.952631 0.513683 0.461913 0.068 Uiso 1 1 calc R U . . .
O12 O 0.3067(7) 0.3115(8) 0.43435(11) 0.116(3) Uani 1 1 d . U . . .
O13 O 0.9346(4) 0.5841(4) 0.51109(7) 0.0580(13) Uani 1 1 d . U . . .
O14 O 0.8234(7) 0.7248(9) 0.53754(11) 0.117(3) Uani 1 1 d . U . . .
O15 O 0.7471(6) 0.5608(9) 0.53008(11) 0.104(3) Uani 1 1 d . U . . .
C17 C 1.6051(8) 0.9803(10) 0.54949(12) 0.081(3) Uani 1 1 d . U . . .
O17 O 1.0725(6) 0.4430(6) 0.46157(8) 0.0780(19) Uani 1 1 d . U . . .
O16 O 0.7398(5) 0.3750(6) 0.45208(8) 0.0754(18) Uani 1 1 d . U . . .
C18 C 1.5428(7) 0.9032(8) 0.56103(10) 0.068(2) Uani 1 1 d . U . . .
O18 O 1.0702(10) 0.3008(10) 0.47373(14) 0.141(4) Uani 1 1 d . U . . .
N19 N 1.3193(8) 0.5368(16) 0.49705(11) 0.129(5) Uani 1 1 d . U . . .
C19 C 1.5841(9) 0.8624(10) 0.57040(12) 0.084(3) Uani 1 1 d . U . . .
H19 H 1.651228 0.880386 0.569324 0.100 Uiso 1 1 calc R U . . .
C20 C 1.5297(9) 0.7989(10) 0.58071(13) 0.083(3) Uani 1 1 d . U . . .
H20 H 1.557665 0.772253 0.587226 0.099 Uiso 1 1 calc R U . . .
C21 C 1.4320(10) 0.7720(8) 0.58188(11) 0.078(3) Uani 1 1 d . U . . .
H21 H 1.393214 0.725892 0.589249 0.093 Uiso 1 1 calc R U . . .
C24 C 1.0205(8) 0.7803(10) 0.45596(13) 0.083(3) Uani 1 1 d . U . . .
H24 H 0.971190 0.708440 0.455550 0.100 Uiso 1 1 calc R U . . .
C25 C 1.0861(9) 0.8080(11) 0.44166(15) 0.103(4) Uani 1 1 d . U . . .
H25 H 1.097111 0.753340 0.438402 0.123 Uiso 1 1 calc R U . . .
C26 C 1.0254(14) 0.8270(14) 0.4309(2) 0.134(5) Uani 1 1 d . U . . .
H26A H 1.068216 0.880950 0.424067 0.161 Uiso 1 1 calc R U . . .
H26B H 0.983421 0.767177 0.424996 0.161 Uiso 1 1 calc R U . . .
C33 C 1.2562(10) 0.8874(14) 0.44879(16) 0.112(5) Uani 1 1 d . U . . .
C35 C 1.4237(7) 0.9930(7) 0.45816(10) 0.139(6) Uani 1 1 d G U . . .
H35 H 1.418628 0.933176 0.461423 0.167 Uiso 1 1 calc R U . . .
C34 C 1.3438(6) 0.9919(7) 0.45099(11) 0.145(7) Uani 1 1 d G U . . .
C38 C 1.3513(7) 1.0804(9) 0.44617(14) 0.193(10) Uani 1 1 d G U . . .
H38 H 1.297308 1.079699 0.441317 0.232 Uiso 1 1 calc R U . . .
C37 C 1.4386(9) 1.1700(7) 0.44852(16) 0.232(11) Uani 1 1 d G U . . .
H37 H 1.443589 1.229898 0.445255 0.278 Uiso 1 1 calc R U . . .
C36 C 1.5184(8) 1.1711(7) 0.45569(14) 0.201(11) Uani 1 1 d G U . . .
H36 H 1.577390 1.231738 0.457277 0.241 Uiso 1 1 calc R U . . .
N4 N 1.5109(6) 1.0826(8) 0.46051(11) 0.158(7) Uani 1 1 d G U . . .
C39 C 1.1907(6) 0.6337(6) 0.52339(9) 0.0541(18) Uani 1 1 d . U . . .
C40 C 1.0674(7) 0.4798(6) 0.53563(9) 0.0594(19) Uani 1 1 d . U . . .
H40 H 1.129809 0.489071 0.540078 0.071 Uiso 1 1 calc R U . . .
C41 C 1.0128(9) 0.3754(7) 0.52869(11) 0.077(3) Uani 1 1 d . U . . .
H41 H 1.055701 0.356598 0.523055 0.092 Uiso 1 1 calc R U . . .
C43 C 0.9414(7) 0.3745(7) 0.55215(11) 0.073(2) Uani 1 1 d . U . . .
C42 C 0.9614(9) 0.3099(8) 0.54273(12) 0.083(3) Uani 1 1 d . U . . .
H42A H 0.899596 0.249477 0.540029 0.099 Uiso 1 1 calc R U . . .
H42B H 1.005611 0.291096 0.547749 0.099 Uiso 1 1 calc R U . . .
C44 C 0.8775(8) 0.3522(11) 0.56412(13) 0.092(3) Uani 1 1 d . U . . .
H44 H 0.841223 0.286077 0.567451 0.110 Uiso 1 1 calc R U . . .
C45 C 0.8661(10) 0.4191(14) 0.57084(13) 0.113(5) Uani 1 1 d . U . . .
H45 H 0.819460 0.399857 0.578595 0.135 Uiso 1 1 calc R U . . .
C46 C 0.9208(9) 0.5192(12) 0.56694(15) 0.098(4) Uani 1 1 d . U . . .
H46 H 0.912313 0.567701 0.571901 0.118 Uiso 1 1 calc R U . . .
C48 C 1.0007(6) 0.4739(7) 0.54819(9) 0.065(2) Uani 1 1 d . U . . .
C47 C 0.9903(8) 0.5446(9) 0.55510(11) 0.076(3) Uani 1 1 d . U . . .
H47 H 1.028973 0.611337 0.552112 0.092 Uiso 1 1 calc R U . . .
C49 C 0.9124(10) 0.3653(16) 0.50693(18) 0.134(6) Uani 1 1 d . U . . .
C55 C 0.5970(9) 0.5797(12) 0.47725(12) 0.092(3) Uani 1 1 d . U . . .
C54 C 0.7633(10) 0.3579(10) 0.50656(14) 0.104(4) Uani 1 1 d . U . . .
H54 H 0.789276 0.401611 0.514689 0.124 Uiso 1 1 calc R U . . .
C53 C 0.6696(10) 0.3354(10) 0.50046(17) 0.113(4) Uani 1 1 d . U . . .
H53 H 0.635720 0.368427 0.503480 0.136 Uiso 1 1 calc R U . . .
C52 C 0.6320(11) 0.2612(13) 0.48974(16) 0.122(6) Uani 1 1 d . U . . .
H52 H 0.568238 0.240351 0.485924 0.146 Uiso 1 1 calc R U . . .
C51 C 0.7720(11) 0.2396(18) 0.49063(15) 0.161(7) Uani 1 1 d . U . . .
H51B H 0.804541 0.204459 0.488010 0.194 Uiso 1 1 calc R U . . .
C50 C 0.8118(9) 0.3199(17) 0.50121(13) 0.141(6) Uani 1 1 d . U . . .
C56 C 0.4674(8) 0.5671(12) 0.46088(11) 0.087(3) Uani 1 1 d . U . . .
H56 H 0.437348 0.564985 0.470682 0.105 Uiso 1 1 calc R U . . .
C57 C 0.3918(7) 0.4748(11) 0.45183(12) 0.084(3) Uani 1 1 d . U . . .
H57 H 0.354149 0.415133 0.458133 0.100 Uiso 1 1 calc R U . . .
C58 C 0.3242(8) 0.5121(13) 0.44487(13) 0.096(3) Uani 1 1 d . U . . .
H58A H 0.302652 0.484971 0.434849 0.115 Uiso 1 1 calc R U . . .
H58B H 0.265368 0.492940 0.451047 0.115 Uiso 1 1 calc R U . . .
C65 C 0.3962(9) 0.3743(11) 0.43255(13) 0.087(3) Uani 1 1 d . U . . .
C66 C 0.4548(7) 0.3584(8) 0.42074(12) 0.071(2) Uani 1 1 d . U . . .
C70 C 0.5538(7) 0.4281(8) 0.41912(11) 0.066(2) Uani 1 1 d . U . . .
H70 H 0.582197 0.483653 0.425455 0.079 Uiso 1 1 calc R U . . .
C69 C 0.5672(9) 0.3390(8) 0.39977(11) 0.074(2) Uani 1 1 d . U . . .
H69 H 0.605787 0.331739 0.392353 0.089 Uiso 1 1 calc R U . . .
C68 C 0.4712(10) 0.2691(9) 0.40082(13) 0.087(3) Uani 1 1 d . U . . .
H68 H 0.443477 0.214206 0.394340 0.104 Uiso 1 1 calc R U . . .
C67 C 0.4131(8) 0.2793(10) 0.41172(12) 0.081(3) Uani 1 1 d . U . . .
H67 H 0.345489 0.231234 0.412731 0.097 Uiso 1 1 calc R U . . .
C71 C 0.7534(7) 0.6118(8) 0.49053(11) 0.066(2) Uani 1 1 d . U . . .
H71 H 0.741702 0.650980 0.497290 0.080 Uiso 1 1 calc R U . . .
C72 C 0.6895(7) 0.5680(10) 0.47846(11) 0.074(3) Uani 1 1 d . U . . .
C73 C 0.7122(6) 0.5126(8) 0.46819(10) 0.064(2) Uani 1 1 d . U . . .
H73 H 0.669760 0.482018 0.460044 0.076 Uiso 1 1 calc R U . . .
C74 C 0.7919(6) 0.5030(7) 0.46986(9) 0.0571(19) Uani 1 1 d . U . . .
C75 C 0.8531(6) 0.5409(6) 0.48257(8) 0.0498(16) Uani 1 1 d . U . . .
H75 H 0.905426 0.528207 0.484229 0.060 Uiso 1 1 calc R U . . .
C76 C 0.8338(6) 0.5978(7) 0.49258(10) 0.0582(19) Uani 1 1 d . U . . .
C77 C 0.8994(6) 0.6332(6) 0.50605(9) 0.0539(17) Uani 1 1 d . U . . .
C78 C 0.9776(9) 0.7598(9) 0.52546(14) 0.089(3) Uani 1 1 d . U . . .
H78 H 1.025101 0.734828 0.525642 0.106 Uiso 1 1 calc R U . . .
C79 C 0.9171(9) 0.7204(13) 0.54004(15) 0.102(4) Uani 1 1 d . U . . .
H79 H 0.905172 0.654090 0.543102 0.123 Uiso 1 1 calc R U . . .
C80 C 0.9770(13) 0.8027(14) 0.55125(19) 0.125(5) Uani 1 1 d . U . . .
H80A H 1.019810 0.786617 0.557231 0.150 Uiso 1 1 calc R U . . .
H80B H 0.932948 0.812996 0.557897 0.150 Uiso 1 1 calc R U . . .
C88 C 0.6534(11) 0.6429(18) 0.53116(16) 0.140(5) Uani 1 1 d D U . . .
C87 C 0.7396(10) 0.6317(16) 0.53342(17) 0.119(5) Uani 1 1 d D U . . .
N13 N 1.1250(8) 0.7523(8) 0.59546(13) 0.092(3) Uani 1 1 d . U . . .
O19 O 1.0874(6) 0.7338(7) 0.58301(10) 0.093(2) Uani 1 1 d . U . . .
O20 O 1.2187(7) 0.7868(7) 0.59659(9) 0.093(2) Uani 1 1 d . U . . .
O21 O 1.0763(9) 0.7428(10) 0.60677(12) 0.130(4) Uani 1 1 d . U . . .
N14 N 1.2468(8) 0.8733(8) 0.55323(11) 0.091(3) Uani 1 1 d . U . . .
O22 O 1.2145(6) 0.7828(7) 0.55204(9) 0.087(2) Uani 1 1 d . U . . .
O23 O 1.2620(6) 0.9118(6) 0.56561(9) 0.0835(19) Uani 1 1 d . U . . .
O24 O 1.2565(12) 0.9233(9) 0.54177(13) 0.147(5) Uani 1 1 d . U . . .
N15 N 0.758(2) 0.117(2) 0.4513(3) 0.108(6) Uani 0.65(2) 1 d . U P A 1
O81 O 0.801(2) 0.109(2) 0.4418(3) 0.131(7) Uani 0.65(2) 1 d . U P A 1
O82 O 0.7437(17) 0.1765(17) 0.4504(2) 0.125(6) Uani 0.65(2) 1 d . U P A 1
O83 O 0.7204(18) 0.0512(17) 0.4621(2) 0.130(6) Uani 0.65(2) 1 d . U P A 1
N1A N 0.763(3) 0.115(3) 0.4517(3) 0.123(11) Uani 0.35(2) 1 d D U P A 2
O1A O 0.763(3) 0.114(3) 0.4655(3) 0.144(9) Uani 0.35(2) 1 d D U P A 2
O2A O 0.687(3) 0.099(4) 0.4449(4) 0.167(13) Uani 0.35(2) 1 d D U P A 2
O3A O 0.839(3) 0.133(5) 0.4448(5) 0.148(14) Uani 0.35(2) 1 d D U P A 2
N18 N 0.432(3) 0.403(3) 0.4938(4) 0.120(7) Uani 0.29(2) 1 d D U P B 3
O25 O 0.445(4) 0.390(5) 0.5070(4) 0.128(7) Uani 0.29(2) 1 d D U P B 3
O26 O 0.366(4) 0.409(4) 0.4868(6) 0.119(9) Uani 0.29(2) 1 d D U P B 3
O27 O 0.492(4) 0.377(4) 0.4902(5) 0.129(7) Uani 0.29(2) 1 d D U P B 3
N1B N 0.4295(18) 0.356(2) 0.4899(2) 0.130(6) Uani 0.71(2) 1 d . U P B 4
O1B O 0.359(2) 0.360(3) 0.4864(3) 0.164(9) Uani 0.71(2) 1 d . U P B 4
O2B O 0.4626(18) 0.313(2) 0.4821(3) 0.176(9) Uani 0.71(2) 1 d . U P B 4
O3B O 0.4641(15) 0.3777(17) 0.5020(2) 0.120(5) Uani 0.71(2) 1 d . U P B 4
N17 N 0.265(4) 0.385(3) 0.5316(4) 0.127(8) Uani 0.36(2) 1 d D U P B 3
O29 O 0.337(4) 0.465(3) 0.5359(4) 0.167(15) Uani 0.36(2) 1 d D U P B 3
O28 O 0.244(2) 0.378(3) 0.5180(3) 0.123(7) Uani 0.36(2) 1 d D U P B 3
O30 O 0.204(3) 0.320(2) 0.5401(4) 0.096(8) Uani 0.36(2) 1 d D U P B 3
N1C N 0.2361(15) 0.3511(12) 0.53029(18) 0.090(4) Uani 0.64(2) 1 d D U P B 4
O1C O 0.2643(19) 0.4419(13) 0.5302(3) 0.132(7) Uani 0.64(2) 1 d D U P B 4
O2C O 0.2727(18) 0.3311(19) 0.5195(2) 0.145(7) Uani 0.64(2) 1 d D U P B 4
O3C O 0.164(2) 0.2827(19) 0.5363(3) 0.133(9) Uani 0.64(2) 1 d D U P B 4
N16 N 0.561(4) -0.036(5) 0.4899(6) 0.124(9) Uani 0.34(3) 1 d . U P A 1
O78 O 0.525(3) -0.026(5) 0.4759(4) 0.139(10) Uani 0.34(3) 1 d . U P A 1
O79 O 0.626(5) 0.041(5) 0.4956(6) 0.134(12) Uani 0.34(3) 1 d . U P A 1
O80 O 0.514(4) -0.115(4) 0.4976(6) 0.149(13) Uani 0.34(3) 1 d . U P A 1
N1D N 0.574(3) -0.086(3) 0.4915(3) 0.146(9) Uani 0.66(3) 1 d . U P A 2
O1D O 0.5406(16) -0.0781(19) 0.4790(2) 0.129(7) Uani 0.66(3) 1 d . U P A 2
O2D O 0.644(2) 0.004(3) 0.4964(4) 0.154(12) Uani 0.66(3) 1 d . U P A 2
O3D O 0.537(2) -0.159(3) 0.5002(3) 0.177(11) Uani 0.66(3) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0057 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0099 0.0055 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3131 1.2982 '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
C64 C59 C60 120.0 . . ?
C64 C59 C58 112.3(8) . . ?
C60 C59 C58 127.7(8) . . ?
C59 C64 C63 120.0 . . ?
C59 C64 C56 109.7(8) . . ?
C63 C64 C56 129.7(8) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C26 129.3(10) . . ?
C32 C27 C26 109.9(10) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 C24 131.0(10) . . ?
C27 C32 C24 109.0(10) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 129.9(7) . . ?
C16 C11 C10 110.1(7) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C8 128.7(8) . . ?
C11 C16 C8 110.9(7) . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C86 C81 C82 120.00(5) . . ?
C86 C81 C80 108.9(9) . . ?
C82 C81 C80 130.9(8) . . ?
C81 C86 C85 120.0 . . ?
C81 C86 C78 111.2(9) . . ?
C85 C86 C78 128.8(9) . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
N2 C22 C18 124.0(11) . . ?
N2 C22 H22 118.0 . . ?
C18 C22 H22 118.0 . . ?
O4 C23 N3 121.6(8) . . ?
O4 C23 C5 121.0(7) . . ?
N3 C23 C5 117.2(8) . . ?
C97 C98 C99 119.7(12) . . ?
C97 C98 H98 120.2 . . ?
C99 C98 H98 120.2 . . ?
C100 C99 C98 120.8(12) . . ?
C100 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C99 C100 C101 121.9(15) . . ?
C99 C100 H100 119.1 . . ?
C101 C100 H100 119.1 . . ?
C102 C101 C100 116.7(12) . . ?
C102 C101 H101 121.7 . . ?
C100 C101 H101 121.7 . . ?
C97 C102 C101 120.2(10) . . ?
C97 C102 C94 111.4(10) . . ?
C101 C102 C94 128.5(9) . . ?
O17 C103 O18 122.6(12) . . ?
O17 C103 C104 103.7(13) . . ?
O18 C103 C104 131.5(14) . . ?
C105 C104 C108 116.8(14) . . ?
C105 C104 C103 128.5(13) . . ?
C108 C104 C103 112.5(18) . . ?
C104 C105 C106 119.5(16) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
C107 C106 C105 119(2) . . ?
C107 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
N19 C107 C106 121.9(14) . . ?
N19 C107 H107 119.0 . . ?
C106 C107 H107 119.0 . . ?
N19 C108 C104 123(2) . . ?
N19 C108 H108 118.3 . . ?
C104 C108 H108 118.3 . . ?
C98 C97 C102 120.7(13) . . ?
C98 C97 C96 130.1(11) . . ?
C102 C97 C96 109.1(9) . . ?
C97 C96 C95 103.3(9) . . ?
C97 C96 H96A 111.1 . . ?
C95 C96 H96A 111.1 . . ?
C97 C96 H96B 111.1 . . ?
C95 C96 H96B 111.1 . . ?
H96A C96 H96B 109.1 . . ?
O17 C95 C96 106.4(9) . . ?
O17 C95 C94 105.9(8) . . ?
C96 C95 C94 104.3(8) . . ?
O17 C95 H95 113.1 . . ?
C96 C95 H95 113.1 . . ?
C94 C95 H95 113.1 . . ?
N11 C94 C102 118.0(9) . . ?
N11 C94 C95 115.4(7) . . ?
C102 C94 C95 99.6(7) . . ?
N11 C94 H94 107.7 . . ?
C102 C94 H94 107.7 . . ?
C95 C94 H94 107.7 . . ?
O16 C93 N11 124.0(7) . . ?
O16 C93 C74 118.9(7) . . ?
N11 C93 C74 117.0(7) . . ?
C88 C92 C91 117.9(19) . . ?
C88 C92 H92 121.0 . . ?
C91 C92 H92 121.0 . . ?
C90 C91 C92 118(2) . . ?
C90 C91 H91 120.8 . . ?
C92 C91 H91 120.8 . . ?
N10 C90 C91 125.3(17) . . ?
N10 C90 H90 117.3 . . ?
C91 C90 H90 117.3 . . ?
C88 C89 N10 130.1(18) . . ?
C88 C89 H89 115.0 . . ?
N10 C89 H89 115.0 . . ?
N2 Zn1 N8 94.7(3) . 6_655 ?
N2 Zn1 O20 103.5(4) . . ?
N8 Zn1 O20 99.3(4) 6_655 . ?
N2 Zn1 O22 98.6(3) . . ?
N8 Zn1 O22 103.1(4) 6_655 . ?
O20 Zn1 O22 146.9(4) . . ?
N2 Zn1 O19 162.0(3) . . ?
N8 Zn1 O19 91.4(3) 6_655 . ?
O20 Zn1 O19 58.7(3) . . ?
O22 Zn1 O19 96.5(3) . . ?
N2 Zn1 O23 92.9(3) . . ?
N8 Zn1 O23 160.6(3) 6_655 . ?
O20 Zn1 O23 96.2(4) . . ?
O22 Zn1 O23 58.0(3) . . ?
O19 Zn1 O23 86.7(3) . . ?
N2 Zn1 N14 93.3(4) . . ?
N8 Zn1 N14 132.4(4) 6_655 . ?
O20 Zn1 N14 124.0(4) . . ?
O22 Zn1 N14 29.3(3) . . ?
O19 Zn1 N14 95.0(4) . . ?
O23 Zn1 N14 29.1(3) . . ?
C7 N1 C8 121.9(8) . . ?
C7 N1 H1 119.1 . . ?
C8 N1 H1 119.1 . . ?
C2 C1 C6 119.3(8) . . ?
C2 C1 C7 119.5(8) . . ?
C6 C1 C7 120.7(8) . . ?
O78 Zn2 N4 77(2) . 1_445 ?
O78 Zn2 O83 105(2) . . ?
N4 Zn2 O83 119(3) 1_445 . ?
N4 Zn2 O1A 128(3) 1_445 . ?
O78 Zn2 N6 131.7(16) . . ?
N4 Zn2 N6 103(3) 1_445 . ?
O83 Zn2 N6 116.6(8) . . ?
O1A Zn2 N6 91.7(12) . . ?
O78 Zn2 O79 71(2) . . ?
N4 Zn2 O79 133(3) 1_445 . ?
O83 Zn2 O79 103(2) . . ?
N6 Zn2 O79 75.6(18) . . ?
O78 Zn2 N16 40(2) . . ?
N4 Zn2 N16 112.7(19) 1_445 . ?
O83 Zn2 N16 100.3(17) . . ?
N6 Zn2 N16 105.5(16) . . ?
O79 Zn2 N16 32.5(19) . . ?
N4 Zn2 O1D 98.5(10) 1_445 . ?
O1A Zn2 O1D 105.7(15) . . ?
N6 Zn2 O1D 135.0(6) . . ?
C17 O2 C9 115.2(8) . . ?
C3 C2 C1 120.2(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C22 N2 C21 116.7(10) . . ?
C22 N2 Zn1 120.8(7) . . ?
C21 N2 Zn1 122.5(7) . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 C39 117.0(7) . . ?
C4 C3 C39 122.0(7) . . ?
O25 Zn3 N10 93.8(17) . . ?
O25 Zn3 O28 111(2) . . ?
N10 Zn3 O28 119.6(10) . . ?
O25 Zn3 N18 36.9(8) . . ?
N10 Zn3 N18 113.1(11) . . ?
O28 Zn3 N18 119.5(17) . . ?
N10 Zn3 O2C 119.0(8) . . ?
N10 Zn3 N19 105.5(8) . 1_455 ?
O25 Zn3 O26 69.4(12) . . ?
N10 Zn3 O26 136.2(18) . . ?
O28 Zn3 O26 104(2) . . ?
N18 Zn3 O26 34.2(8) . . ?
N19 Zn3 O26 74.9(11) 1_455 . ?
N10 Zn3 O3B 97.8(7) . . ?
O2C Zn3 O3B 88.1(8) . . ?
N19 Zn3 O3B 133.2(5) 1_455 . ?
C23 N3 C24 122.2(9) . . ?
C23 N3 H3 118.9 . . ?
C24 N3 H3 118.9 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 C23 124.6(7) . . ?
C4 C5 C23 116.0(7) . . ?
C33 O5 C25 114.9(13) . . ?
C39 N5 C40 120.7(7) . . ?
C39 N5 H5 119.6 . . ?
C40 N5 H5 119.6 . . ?
C52 N6 C51 121.5(15) . . ?
C52 N6 Zn2 126.6(10) . . ?
C51 N6 Zn2 108.7(17) . . ?
C5 C6 C1 121.0(8) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O1 C7 N1 125.6(10) . . ?
O1 C7 C1 117.8(9) . . ?
N1 C7 C1 116.3(9) . . ?
C55 N7 C56 119.5(8) . . ?
C55 N7 H7 120.3 . . ?
C56 N7 H7 120.3 . . ?
C16 C8 N1 118.4(11) . . ?
C16 C8 C9 103.4(9) . . ?
N1 C8 C9 114.3(11) . . ?
C16 C8 H8 106.7 . . ?
N1 C8 H8 106.7 . . ?
C9 C8 H8 106.7 . . ?
C69 N8 C70 116.7(9) . . ?
C69 N8 Zn1 123.5(7) . 5_564 ?
C70 N8 Zn1 119.8(7) . 5_564 ?
C49 O8 C41 132.0(12) . . ?
C10 C9 O2 110.6(8) . . ?
C10 C9 C8 104.1(11) . . ?
O2 C9 C8 106.5(7) . . ?
C10 C9 H9 111.8 . . ?
O2 C9 H9 111.8 . . ?
C8 C9 H9 111.8 . . ?
C77 N9 C78 124.5(10) . . ?
C77 N9 H9A 117.8 . . ?
C78 N9 H9A 117.8 . . ?
C11 C10 C9 103.6(9) . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C90 N10 C89 112.6(17) . . ?
C90 N10 Zn3 121.4(11) . . ?
C89 N10 Zn3 125.1(14) . . ?
C65 O11 C57 115.5(8) . . ?
C93 N11 C94 121.5(7) . . ?
C93 N11 H11 119.2 . . ?
C94 N11 H11 119.2 . . ?
C87 O14 C79 113.8(11) . . ?
O3 C17 O2 125.8(11) . . ?
O3 C17 C18 121.7(12) . . ?
O2 C17 C18 112.4(9) . . ?
C103 O17 C95 112.3(11) . . ?
C22 C18 C19 117.2(10) . . ?
C22 C18 C17 121.5(10) . . ?
C19 C18 C17 121.3(10) . . ?
C107 N19 C108 119.1(15) . . ?
C107 N19 Zn3 126.7(9) . 1_655 ?
C108 N19 Zn3 112.3(17) . 1_655 ?
C20 C19 C18 120.1(11) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.1(11) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N2 C21 C20 122.8(10) . . ?
N2 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C32 C24 N3 114.6(12) . . ?
C32 C24 C25 104.7(10) . . ?
N3 C24 C25 113.0(9) . . ?
C32 C24 H24 108.1 . . ?
N3 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
O5 C25 C26 108.6(12) . . ?
O5 C25 C24 109.7(12) . . ?
C26 C25 C24 101.6(13) . . ?
O5 C25 H25 112.1 . . ?
C26 C25 H25 112.1 . . ?
C24 C25 H25 112.1 . . ?
C27 C26 C25 106.0(15) . . ?
C27 C26 H26A 110.5 . . ?
C25 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
O6 C33 O5 125.5(14) . . ?
O6 C33 C34 128.4(14) . . ?
O5 C33 C34 105.9(15) . . ?
C34 C35 N4 120.0 . . ?
C34 C35 H35 120.0 . . ?
N4 C35 H35 120.0 . . ?
C38 C34 C35 120.0 . . ?
C38 C34 C33 127.0(9) . . ?
C35 C34 C33 112.9(9) . . ?
C34 C38 C37 120.0 . . ?
C34 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
N4 C36 C37 120.0 . . ?
N4 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 N4 C35 120.0 . . ?
C36 N4 Zn2 121.4(5) . 1_665 ?
C35 N4 Zn2 118.4(5) . 1_665 ?
O7 C39 N5 123.3(8) . . ?
O7 C39 C3 121.7(7) . . ?
N5 C39 C3 114.8(7) . . ?
N5 C40 C48 115.7(8) . . ?
N5 C40 C41 114.4(7) . . ?
C48 C40 C41 103.9(8) . . ?
N5 C40 H40 107.5 . . ?
C48 C40 H40 107.5 . . ?
C41 C40 H40 107.5 . . ?
O8 C41 C40 106.0(9) . . ?
O8 C41 C42 103.5(9) . . ?
C40 C41 C42 101.0(8) . . ?
O8 C41 H41 114.9 . . ?
C40 C41 H41 114.9 . . ?
C42 C41 H41 114.9 . . ?
C44 C43 C48 118.0(12) . . ?
C44 C43 C42 130.6(11) . . ?
C48 C43 C42 111.3(9) . . ?
C43 C42 C41 103.7(9) . . ?
C43 C42 H42A 111.0 . . ?
C41 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C45 C44 C43 122.2(13) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 121.9(12) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C47 116.9(14) . . ?
C45 C46 H46 121.5 . . ?
C47 C46 H46 121.5 . . ?
C47 C48 C43 120.4(10) . . ?
C47 C48 C40 131.3(9) . . ?
C43 C48 C40 108.3(9) . . ?
C48 C47 C46 120.3(12) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
O9 C49 O8 116.4(16) . . ?
O9 C49 C50 119.4(14) . . ?
O8 C49 C50 121.6(12) . . ?
O10 C55 N7 126.6(10) . . ?
O10 C55 C72 119.6(10) . . ?
N7 C55 C72 113.7(8) . . ?
C50 C54 C53 120.9(15) . . ?
C50 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C52 C53 C54 115.1(19) . . ?
C52 C53 H53 122.4 . . ?
C54 C53 H53 122.4 . . ?
N6 C52 C53 123.5(14) . . ?
N6 C52 H52 118.2 . . ?
C53 C52 H52 118.2 . . ?
N6 C51 C50 114(2) . . ?
N6 C51 H51B 123.1 . . ?
C50 C51 H51B 123.1 . . ?
C54 C50 C51 124.0(15) . . ?
C54 C50 C49 112.8(16) . . ?
C51 C50 C49 123(2) . . ?
C64 C56 N7 117.6(11) . . ?
C64 C56 C57 102.9(9) . . ?
N7 C56 C57 111.8(10) . . ?
C64 C56 H56 108.1 . . ?
N7 C56 H56 108.1 . . ?
C57 C56 H56 108.1 . . ?
O11 C57 C56 107.8(8) . . ?
O11 C57 C58 108.7(9) . . ?
C56 C57 C58 101.8(11) . . ?
O11 C57 H57 112.6 . . ?
C56 C57 H57 112.6 . . ?
C58 C57 H57 112.6 . . ?
C59 C58 C57 104.2(9) . . ?
C59 C58 H58A 110.9 . . ?
C57 C58 H58A 110.9 . . ?
C59 C58 H58B 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
O12 C65 O11 125.8(11) . . ?
O12 C65 C66 119.7(12) . . ?
O11 C65 C66 114.4(10) . . ?
C67 C66 C70 119.7(10) . . ?
C67 C66 C65 121.7(10) . . ?
C70 C66 C65 118.6(10) . . ?
N8 C70 C66 122.1(10) . . ?
N8 C70 H70 118.9 . . ?
C66 C70 H70 118.9 . . ?
C68 C69 N8 123.8(10) . . ?
C68 C69 H69 118.1 . . ?
N8 C69 H69 118.1 . . ?
C69 C68 C67 118.6(11) . . ?
C69 C68 H68 120.7 . . ?
C67 C68 H68 120.7 . . ?
C66 C67 C68 119.2(11) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C76 C71 C72 120.3(8) . . ?
C76 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C73 117.9(8) . . ?
C71 C72 C55 118.4(8) . . ?
C73 C72 C55 123.6(9) . . ?
C74 C73 C72 121.5(8) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 121.0(8) . . ?
C73 C74 C93 118.5(8) . . ?
C75 C74 C93 120.3(7) . . ?
C76 C75 C74 118.3(7) . . ?
C76 C75 H75 120.8 . . ?
C74 C75 H75 120.8 . . ?
C71 C76 C75 120.7(8) . . ?
C71 C76 C77 123.5(8) . . ?
C75 C76 C77 115.6(7) . . ?
O13 C77 N9 121.1(8) . . ?
O13 C77 C76 120.2(7) . . ?
N9 C77 C76 118.6(8) . . ?
C86 C78 N9 118.6(12) . . ?
C86 C78 C79 107.2(10) . . ?
N9 C78 C79 115.3(9) . . ?
C86 C78 H78 104.8 . . ?
N9 C78 H78 104.8 . . ?
C79 C78 H78 104.8 . . ?
O14 C79 C80 105.0(11) . . ?
O14 C79 C78 105.4(12) . . ?
C80 C79 C78 103.5(13) . . ?
O14 C79 H79 114.0 . . ?
C80 C79 H79 114.0 . . ?
C78 C79 H79 114.0 . . ?
C79 C80 C81 104.2(13) . . ?
C79 C80 H80A 110.9 . . ?
C81 C80 H80A 110.9 . . ?
C79 C80 H80B 110.9 . . ?
C81 C80 H80B 110.9 . . ?
H80A C80 H80B 108.9 . . ?
C89 C88 C92 114.4(14) . . ?
C89 C88 C87 120.5(17) . . ?
C92 C88 C87 125.0(17) . . ?
O15 C87 O14 122.4(10) . . ?
O15 C87 C88 126.5(16) . . ?
O14 C87 C88 110.1(16) . . ?
O19 N13 O21 122.3(12) . . ?
O19 N13 O20 118.5(10) . . ?
O21 N13 O20 119.1(12) . . ?
N13 O19 Zn1 86.9(7) . . ?
N13 O20 Zn1 95.0(7) . . ?
O23 N14 O22 120.0(9) . . ?
O23 N14 O24 120.6(12) . . ?
O22 N14 O24 119.2(11) . . ?
O23 N14 Zn1 65.3(6) . . ?
O22 N14 Zn1 55.7(5) . . ?
O24 N14 Zn1 172.4(12) . . ?
N14 O22 Zn1 95.0(7) . . ?
N14 O23 Zn1 85.6(6) . . ?
O82 N15 O81 115(3) . . ?
O82 N15 O83 121(3) . . ?
O81 N15 O83 123(3) . . ?
N15 O83 Zn2 105.3(18) . . ?
O2A N1A O1A 119.8(15) . . ?
O2A N1A O3A 120.5(15) . . ?
O1A N1A O3A 119.7(15) . . ?
N1A O1A Zn2 107(2) . . ?
O26 N18 O27 133(5) . . ?
O26 N18 O25 135(5) . . ?
O27 N18 O25 89(3) . . ?
O26 N18 Zn3 78(3) . . ?
O27 N18 Zn3 149(3) . . ?
O25 N18 Zn3 63(3) . . ?
N18 O25 O27 45.4(18) . . ?
N18 O25 Zn3 80(3) . . ?
O27 O25 Zn3 124(3) . . ?
N18 O26 Zn3 68(3) . . ?
N18 O27 O25 45.6(18) . . ?
O1B N1B O3B 122(3) . . ?
O1B N1B O2B 122(3) . . ?
O3B N1B O2B 115(3) . . ?
N1B O3B Zn3 96.6(18) . . ?
O29 N17 O30 124(3) . . ?
O29 N17 O28 116.9(19) . . ?
O30 N17 O28 118(3) . . ?
N17 O28 Zn3 100(3) . . ?
O3C N1C O2C 118(2) . . ?
O3C N1C O1C 129(2) . . ?
O2C N1C O1C 109.4(19) . . ?
N1C O2C Zn3 110.0(16) . . ?
O79 N16 O80 120(5) . . ?
O79 N16 O78 117(5) . . ?
O80 N16 O78 121(5) . . ?
O79 N16 Zn2 72(3) . . ?
O80 N16 Zn2 167(4) . . ?
O78 N16 Zn2 47(2) . . ?
N16 O78 Zn2 93(3) . . ?
N16 O79 Zn2 75(3) . . ?
O3D N1D O1D 128(3) . . ?
O3D N1D O2D 120(3) . . ?
O1D N1D O2D 111(3) . . ?
N1D O1D Zn2 108(2) . . ?
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
C59 C64 1.3900 . ?
C59 C60 1.3900 . ?
C59 C58 1.405(19) . ?
C64 C63 1.3900 . ?
C64 C56 1.442(17) . ?
C63 C62 1.3900 . ?
C63 H63 0.9400 . ?
C62 C61 1.3900 . ?
C62 H62 0.9400 . ?
C61 C60 1.3900 . ?
C61 H61 0.9400 . ?
C60 H60 0.9400 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 C26 1.47(3) . ?
C28 C29 1.3900 . ?
C28 H28 0.9400 . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 C31 1.3900 . ?
C30 H30 0.9400 . ?
C31 C32 1.3900 . ?
C31 H31 0.9400 . ?
C32 C24 1.429(16) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 C10 1.471(19) . ?
C12 C13 1.3900 . ?
C12 H12 0.9400 . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 C15 1.3900 . ?
C14 H14 0.9400 . ?
C15 C16 1.3900 . ?
C15 H15 0.9400 . ?
C16 C8 1.409(16) . ?
C84 C85 1.3900 . ?
C84 C83 1.3900 . ?
C84 H84 0.9400 . ?
C83 C82 1.3900 . ?
C83 H83 0.9400 . ?
C82 C81 1.3900 . ?
C82 H82 0.9400 . ?
C81 C86 1.3900 . ?
C81 C80 1.55(3) . ?
C86 C85 1.3900 . ?
C86 C78 1.439(16) . ?
C85 H85 0.9400 . ?
C22 N2 1.319(12) . ?
C22 C18 1.342(15) . ?
C22 H22 0.9400 . ?
C23 O4 1.213(10) . ?
C23 N3 1.328(12) . ?
C23 C5 1.464(12) . ?
C98 C97 1.354(16) . ?
C98 C99 1.42(2) . ?
C98 H98 0.9400 . ?
C99 C100 1.31(2) . ?
C99 H99 0.9400 . ?
C100 C101 1.426(17) . ?
C100 H100 0.9400 . ?
C101 C102 1.421(17) . ?
C101 H101 0.9400 . ?
C102 C97 1.387(14) . ?
C102 C94 1.470(14) . ?
C103 O17 1.332(18) . ?
C103 O18 1.46(2) . ?
C103 C104 1.534(13) . ?
C104 C105 1.36(3) . ?
C104 C108 1.40(2) . ?
C105 C106 1.41(2) . ?
C105 H105 0.9400 . ?
C106 C107 1.35(2) . ?
C106 H106 0.9400 . ?
C107 N19 1.33(3) . ?
C107 H107 0.9400 . ?
C108 N19 1.33(2) . ?
C108 H108 0.9400 . ?
C97 C96 1.477(18) . ?
C96 C95 1.487(13) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C95 O17 1.467(14) . ?
C95 C94 1.563(13) . ?
C95 H95 0.9900 . ?
C94 N11 1.428(11) . ?
C94 H94 0.9900 . ?
C93 O16 1.232(11) . ?
C93 N11 1.348(10) . ?
C93 C74 1.500(11) . ?
C92 C88 1.33(3) . ?
C92 C91 1.44(3) . ?
C92 H92 0.9400 . ?
C91 C90 1.31(3) . ?
C91 H91 0.9400 . ?
C90 N10 1.28(3) . ?
C90 H90 0.9400 . ?
C89 C88 1.33(2) . ?
C89 N10 1.338(17) . ?
C89 H89 0.9400 . ?
Zn1 N2 2.080(8) . ?
Zn1 N8 2.080(8) 6_655 ?
Zn1 O20 2.088(8) . ?
Zn1 O22 2.092(8) . ?
Zn1 O19 2.295(9) . ?
Zn1 O23 2.298(8) . ?
Zn1 N14 2.522(10) . ?
N1 C7 1.283(14) . ?
N1 C8 1.482(12) . ?
N1 H1 0.8700 . ?
O1 C7 1.214(14) . ?
C1 C2 1.393(14) . ?
C1 C6 1.410(13) . ?
C1 C7 1.532(13) . ?
Zn2 O78 1.61(5) . ?
Zn2 N4 2.02(7) 1_445 ?
Zn2 O83 2.07(2) . ?
Zn2 O1A 2.13(4) . ?
Zn2 N6 2.133(16) . ?
Zn2 O79 2.17(5) . ?
Zn2 N16 2.20(6) . ?
Zn2 O1D 2.22(3) . ?
O2 C17 1.308(15) . ?
O2 C9 1.502(11) . ?
C2 C3 1.379(13) . ?
C2 H2 0.9400 . ?
N2 C21 1.331(14) . ?
O3 C17 1.210(14) . ?
C3 C4 1.401(12) . ?
C3 C39 1.508(12) . ?
Zn3 O25 1.85(6) . ?
Zn3 N10 1.957(16) . ?
Zn3 O28 2.02(3) . ?
Zn3 N18 2.04(4) . ?
Zn3 O2C 2.10(2) . ?
Zn3 N19 2.120(16) 1_455 ?
Zn3 O26 2.15(5) . ?
Zn3 O3B 2.36(2) . ?
N3 C24 1.501(13) . ?
N3 H3 0.8700 . ?
C4 C5 1.423(11) . ?
C4 H4 0.9400 . ?
C5 C6 1.384(12) . ?
O5 C33 1.38(2) . ?
O5 C25 1.440(16) . ?
N5 C39 1.360(11) . ?
N5 C40 1.461(11) . ?
N5 H5 0.8700 . ?
O6 C33 1.13(2) . ?
N6 C52 1.32(3) . ?
N6 C51 1.39(2) . ?
C6 H6 0.9400 . ?
O7 C39 1.211(11) . ?
N7 C55 1.343(14) . ?
N7 C56 1.460(12) . ?
N7 H7 0.8700 . ?
C8 C9 1.550(18) . ?
C8 H8 0.9900 . ?
N8 C69 1.347(14) . ?
N8 C70 1.351(12) . ?
O8 C49 1.215(18) . ?
O8 C41 1.474(15) . ?
C9 C10 1.499(18) . ?
C9 H9 0.9900 . ?
N9 C77 1.325(12) . ?
N9 C78 1.443(14) . ?
N9 H9A 0.8700 . ?
O9 C49 1.184(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
O10 C55 1.157(13) . ?
O11 C65 1.323(16) . ?
O11 C57 1.462(12) . ?
N11 H11 0.8700 . ?
O12 C65 1.246(15) . ?
O13 C77 1.225(10) . ?
O14 C87 1.43(2) . ?
O14 C79 1.507(15) . ?
O15 C87 1.20(2) . ?
C17 C18 1.512(16) . ?
C18 C19 1.389(17) . ?
C19 C20 1.309(17) . ?
C19 H19 0.9400 . ?
C20 C21 1.362(18) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C24 C25 1.56(2) . ?
C24 H24 0.9900 . ?
C25 C26 1.48(2) . ?
C25 H25 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C33 C34 1.522(18) . ?
C35 C34 1.3900 . ?
C35 N4 1.3900 . ?
C35 H35 0.9400 . ?
C34 C38 1.3900 . ?
C38 C37 1.3900 . ?
C38 H38 0.9400 . ?
C37 C36 1.3900 . ?
C37 H37 0.9400 . ?
C36 N4 1.3900 . ?
C36 H36 0.9400 . ?
C40 C48 1.503(14) . ?
C40 C41 1.538(14) . ?
C40 H40 0.9900 . ?
C41 C42 1.567(14) . ?
C41 H41 0.9900 . ?
C43 C44 1.386(17) . ?
C43 C48 1.392(14) . ?
C43 C42 1.460(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C44 C45 1.29(2) . ?
C44 H44 0.9400 . ?
C45 C46 1.39(2) . ?
C45 H45 0.9400 . ?
C46 C47 1.424(17) . ?
C46 H46 0.9400 . ?
C48 C47 1.341(16) . ?
C47 H47 0.9400 . ?
C49 C50 1.45(2) . ?
C55 C72 1.539(13) . ?
C54 C50 1.26(3) . ?
C54 C53 1.43(2) . ?
C54 H54 0.9400 . ?
C53 C52 1.39(3) . ?
C53 H53 0.9400 . ?
C52 H52 0.9400 . ?
C51 C50 1.44(3) . ?
C51 H51B 0.9400 . ?
C56 C57 1.553(18) . ?
C56 H56 0.9900 . ?
C57 C58 1.562(19) . ?
C57 H57 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C65 C66 1.497(16) . ?
C66 C67 1.338(17) . ?
C66 C70 1.377(15) . ?
C70 H70 0.9400 . ?
C69 C68 1.339(18) . ?
C69 H69 0.9400 . ?
C68 C67 1.395(17) . ?
C68 H68 0.9400 . ?
C67 H67 0.9400 . ?
C71 C76 1.383(13) . ?
C71 C72 1.396(14) . ?
C71 H71 0.9400 . ?
C72 C73 1.422(13) . ?
C73 C74 1.328(13) . ?
C73 H73 0.9400 . ?
C74 C75 1.412(12) . ?
C75 C76 1.394(12) . ?
C75 H75 0.9400 . ?
C76 C77 1.499(12) . ?
C78 C79 1.55(2) . ?
C78 H78 0.9900 . ?
C79 C80 1.525(18) . ?
C79 H79 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C88 C87 1.448(12) . ?
N13 O19 1.228(14) . ?
N13 O21 1.231(14) . ?
N13 O20 1.279(14) . ?
N14 O23 1.230(13) . ?
N14 O22 1.238(14) . ?
N14 O24 1.254(14) . ?
N15 O82 1.07(3) . ?
N15 O81 1.13(3) . ?
N15 O83 1.31(3) . ?
N1A O2A 1.239(13) . ?
N1A O1A 1.240(13) . ?
N1A O3A 1.241(13) . ?
N18 O26 1.235(15) . ?
N18 O27 1.238(15) . ?
N18 O25 1.242(15) . ?
O25 O27 1.74(5) . ?
N1B O1B 1.17(3) . ?
N1B O3B 1.19(2) . ?
N1B O2B 1.24(3) . ?
N17 O29 1.245(15) . ?
N17 O30 1.247(15) . ?
N17 O28 1.255(14) . ?
N1C O3C 1.220(14) . ?
N1C O2C 1.241(13) . ?
N1C O1C 1.252(13) . ?
N16 O79 1.22(7) . ?
N16 O80 1.28(7) . ?
N16 O78 1.41(6) . ?
N1D O3D 1.26(4) . ?
N1D O1D 1.26(3) . ?
N1D O2D 1.34(4) . ?
