#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:15:46 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243908.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_7243908
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 O38 Zn3'
_chemical_formula_weight         2438.04
_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     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-29 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                   15.1763(5)
_cell_length_b                   15.1763(5)
_cell_length_c                   84.264(3)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.48
_cell_volume                     16807.6(10)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       98
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_number            70092
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.478
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             7512
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.098
_refine_diff_density_max         5.293
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
;
 Flack x determined using 4894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1523
_refine_ls_number_reflns         19589
_refine_ls_number_restraints     3014
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.1409
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3414
_refine_ls_wR_factor_ref         0.3564
_reflns_Friedel_coverage         0.979
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                14681
_reflns_number_total             19589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01332g2.cif
_cod_data_source_block           ZnNO32_1S2R_air
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243905--7243908.cif.
;
_cod_original_cell_volume        16807.6(13)
_cod_database_code               7243908
_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   0.894
_shelx_estimated_absorpt_t_max   0.932
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
Zn1 Zn 0.2831(3) 0.2287(2) 0.41336(6) 0.0546(8) Uani 1 1 d D U . . .
Zn2 Zn 0.4359(2) 0.6499(2) 0.51245(6) 0.0450(7) Uani 1 1 d . U . . .
Zn3 Zn 0.5330(4) 1.0070(4) 0.62316(4) 0.0979(15) Uani 1 1 d D U . . .
N11 N 0.2659(9) 0.3100(12) 0.44032(19) 0.062(4) Uani 1 1 d D U . . .
O12 O 0.2760(15) 0.3355(12) 0.42567(18) 0.059(3) Uani 1 1 d D U . . .
O13 O 0.2538(19) 0.2231(14) 0.4444(2) 0.077(5) Uani 1 1 d D U . . .
O14 O 0.2682(17) 0.3734(14) 0.4505(2) 0.067(5) Uani 1 1 d D U . . .
N15 N 0.122(3) 0.065(3) 0.4000(5) 0.055(3) Uani 0.52(2) 1 d D U P A 1
O16 O 0.142(3) 0.129(2) 0.4115(4) 0.053(3) Uani 0.52(2) 1 d D U P A 1
O17 O 0.200(3) 0.086(3) 0.3912(4) 0.055(5) Uani 0.52(2) 1 d D U P A 1
O18 O 0.037(2) -0.011(3) 0.3973(4) 0.060(5) Uani 0.52(2) 1 d D U P A 1
N21 N 0.6436(17) 0.7637(19) 0.5277(3) 0.049(4) Uani 0.81(2) 1 d D U P B 1
O22 O 0.5491(16) 0.7354(17) 0.5280(3) 0.048(4) Uani 0.81(2) 1 d D U P B 1
O23 O 0.6729(19) 0.7046(18) 0.5210(3) 0.061(5) Uani 0.81(2) 1 d D U P B 1
O24 O 0.7030(17) 0.8288(16) 0.5374(3) 0.054(5) Uani 0.81(2) 1 d D U P B 1
N31 N 0.413(5) 0.832(4) 0.6063(8) 0.072(5) Uani 0.307(15) 1 d D U P C 1
O32 O 0.486(5) 0.860(2) 0.6167(7) 0.071(4) Uani 0.307(15) 1 d D U P C 1
O33 O 0.398(5) 0.904(4) 0.6013(7) 0.068(7) Uani 0.307(15) 1 d D U P C 1
O34 O 0.384(5) 0.752(4) 0.5985(7) 0.069(6) Uani 0.307(15) 1 d D U P C 1
N35 N 0.454(4) 1.073(6) 0.6475(8) 0.108(8) Uani 0.370(16) 1 d D U P C 1
O36 O 0.421(3) 1.019(6) 0.6348(8) 0.108(8) Uani 0.370(16) 1 d D U P C 1
O37 O 0.551(4) 1.133(6) 0.6476(9) 0.109(9) Uani 0.370(16) 1 d D U P C 1
O38 O 0.397(5) 1.093(6) 0.6559(8) 0.106(9) Uani 0.370(16) 1 d D U P C 1
N15D N 0.158(5) 0.058(4) 0.3964(10) 0.055(4) Uani 0.27(2) 1 d D U P A 2
O16D O 0.151(3) 0.131(4) 0.4032(8) 0.055(3) Uani 0.27(2) 1 d D U P A 2
O17D O 0.237(5) 0.085(5) 0.3873(8) 0.054(6) Uani 0.27(2) 1 d D U P A 2
O18D O 0.087(5) -0.034(3) 0.3960(8) 0.057(5) Uani 0.27(2) 1 d D U P A 2
N21D N 0.615(5) 0.741(6) 0.5299(9) 0.049(4) Uani 0.19(2) 1 d D U P B 2
O22D O 0.517(5) 0.700(7) 0.5319(10) 0.047(4) Uani 0.19(2) 1 d D U P B 2
O23D O 0.652(6) 0.811(6) 0.5191(10) 0.050(6) Uani 0.19(2) 1 d D U P B 2
O24D O 0.651(6) 0.682(6) 0.5309(11) 0.051(7) Uani 0.19(2) 1 d D U P B 2
N31D N 0.502(2) 0.8741(16) 0.59800(18) 0.074(4) Uani 0.693(15) 1 d D U P C 2
O32D O 0.5673(18) 0.9646(17) 0.60407(13) 0.069(4) Uani 0.693(15) 1 d D U P C 2
O33D O 0.436(2) 0.882(2) 0.5888(3) 0.074(5) Uani 0.693(15) 1 d D U P C 2
O34D O 0.464(3) 0.802(2) 0.6079(3) 0.079(6) Uani 0.693(15) 1 d D U P C 2
N35D N 0.509(3) 1.070(5) 0.6564(4) 0.109(8) Uani 0.630(16) 1 d D U P C 2
O36D O 0.497(4) 1.076(3) 0.6413(3) 0.110(8) Uani 0.630(16) 1 d D U P C 2
O37D O 0.596(3) 1.095(4) 0.6625(5) 0.110(9) Uani 0.630(16) 1 d D U P C 2
O38D O 0.436(3) 1.036(4) 0.6663(5) 0.109(9) Uani 0.630(16) 1 d D U P C 2
N15E N 0.117(5) 0.051(6) 0.4020(8) 0.055(4) Uani 0.201(19) 1 d D U P A 3
O16E O 0.216(4) 0.102(4) 0.4000(8) 0.055(4) Uani 0.201(19) 1 d D U P A 3
O17E O 0.068(6) 0.087(7) 0.3942(9) 0.055(5) Uani 0.201(19) 1 d D U P A 3
O18E O 0.087(6) 0.015(7) 0.4158(8) 0.055(5) Uani 0.201(19) 1 d D U P A 3
N25 N 0.5478(17) 0.6348(16) 0.4902(2) 0.043(3) Uani 1 1 d . U . . .
O26 O 0.5310(14) 0.7041(13) 0.4928(2) 0.046(3) Uani 1 1 d . U . . .
O27 O 0.4993(13) 0.5543(13) 0.49793(19) 0.043(3) Uani 1 1 d . U . . .
O28 O 0.5942(14) 0.6297(15) 0.4787(2) 0.052(4) Uani 1 1 d . U . . .
O29 O 0.3706(12) 0.5391(10) 0.52700(17) 0.039(3) Uani 1 1 d D U . . .
O30 O 0.3098(14) 0.5503(16) 0.49884(18) 0.070(6) Uani 1 1 d D U . . .
C2A C 0.4865(10) 0.7273(8) 0.43373(13) 0.024(3) Uani 1 1 d G U . . .
H2A H 0.477458 0.784379 0.432288 0.029 Uiso 1 1 calc R U . . .
C3A C 0.5379(10) 0.7039(8) 0.42235(11) 0.025(3) Uani 1 1 d DG U . . .
C4A C 0.5511(10) 0.6204(9) 0.42445(12) 0.024(3) Uani 1 1 d G U . . .
H4A H 0.586219 0.604381 0.416673 0.029 Uiso 1 1 calc R U . . .
C5A C 0.5129(10) 0.5603(8) 0.43795(14) 0.024(3) Uani 1 1 d G U . . .
C6A C 0.4615(10) 0.5837(8) 0.44933(12) 0.025(3) Uani 1 1 d G U . . .
H6A H 0.435352 0.542579 0.458550 0.030 Uiso 1 1 calc R U . . .
C7A C 0.4483(10) 0.6672(9) 0.44722(12) 0.024(3) Uani 1 1 d G U . . .
C8A C 0.5712(16) 0.7700(15) 0.40743(19) 0.031(3) Uani 1 1 d D U . . .
O9A O 0.5299(12) 0.8217(11) 0.40472(17) 0.036(3) Uani 1 1 d . U . . .
N10A N 0.6318(15) 0.7625(15) 0.3985(2) 0.037(3) Uani 1 1 d . U . . .
H10A H 0.660370 0.727367 0.401661 0.044 Uiso 1 1 calc R U . . .
C11A C 0.658(2) 0.811(2) 0.3825(3) 0.045(3) Uani 1 1 d . U . . .
H11A H 0.663531 0.879606 0.383182 0.054 Uiso 1 1 calc R U . . .
C12A C 0.7465(13) 0.8209(17) 0.37445(19) 0.057(3) Uani 1 1 d G U . . .
C13A C 0.8385(15) 0.8414(18) 0.38117(16) 0.067(4) Uani 1 1 d G U . . .
H13A H 0.850174 0.855824 0.392184 0.080 Uiso 1 1 calc R U . . .
C14A C 0.9134(12) 0.8408(18) 0.3718(2) 0.068(4) Uani 1 1 d G U . . .
H14A H 0.976315 0.854841 0.376342 0.081 Uiso 1 1 calc R U . . .
C15A C 0.8964(13) 0.8198(18) 0.3556(2) 0.068(4) Uani 1 1 d G U . . .
H15A H 0.947564 0.819361 0.349202 0.082 Uiso 1 1 calc R U . . .
C16A C 0.8043(15) 0.7993(17) 0.34892(16) 0.063(4) Uani 1 1 d G U . . .
H16A H 0.792672 0.784863 0.337903 0.075 Uiso 1 1 calc R U . . .
C17A C 0.7294(12) 0.7999(16) 0.3583(2) 0.057(4) Uani 1 1 d G U . . .
C18A C 0.628(2) 0.783(2) 0.3551(3) 0.055(4) Uani 1 1 d . U . . .
H18A H 0.594144 0.731066 0.346670 0.066 Uiso 1 1 calc R U . . .
H18B H 0.630540 0.846663 0.351785 0.066 Uiso 1 1 calc R U . . .
C19A C 0.572(2) 0.745(2) 0.3711(3) 0.046(3) Uani 1 1 d . U . . .
H19A H 0.512893 0.755658 0.372111 0.055 Uiso 1 1 calc R U . . .
O20A O 0.5433(13) 0.6414(13) 0.37175(19) 0.041(3) Uani 1 1 d . U . . .
C21A C 0.4595(19) 0.578(2) 0.3807(3) 0.041(3) Uani 1 1 d . U . . .
O22A O 0.4165(14) 0.6096(13) 0.3885(2) 0.047(4) Uani 1 1 d . U . . .
C23A C 0.3871(13) 0.4135(11) 0.39386(16) 0.043(3) Uani 1 1 d G U . . .
H23A H 0.363002 0.440989 0.401763 0.051 Uiso 1 1 calc R U . . .
C24A C 0.4422(14) 0.4729(9) 0.38101(18) 0.048(3) Uani 1 1 d G U . . .
C25A C 0.4774(13) 0.4327(11) 0.36945(17) 0.051(4) Uani 1 1 d G U . . .
H25A H 0.515060 0.473358 0.360664 0.061 Uiso 1 1 calc R U . . .
C26A C 0.4575(14) 0.3331(12) 0.37075(17) 0.054(4) Uani 1 1 d G U . . .
H26A H 0.481565 0.305664 0.362850 0.065 Uiso 1 1 calc R U . . .
C27A C 0.4024(14) 0.2737(9) 0.38361(19) 0.054(4) Uani 1 1 d G U . . .
H27A H 0.388789 0.205631 0.384493 0.065 Uiso 1 1 calc R U . . .
N28A N 0.3672(12) 0.3139(10) 0.39516(15) 0.046(3) Uani 1 1 d G U . . .
C29A C 0.5318(17) 0.4741(17) 0.4389(2) 0.030(3) Uani 1 1 d . U . . .
O30A O 0.5235(13) 0.4181(13) 0.42765(19) 0.041(3) Uani 1 1 d . U . . .
N31A N 0.5490(13) 0.4485(13) 0.45407(19) 0.029(3) Uani 1 1 d D U . . .
H31A H 0.543543 0.480104 0.462437 0.035 Uiso 1 1 calc R U . . .
C32A C 0.5743(17) 0.3741(15) 0.4559(2) 0.031(3) Uani 1 1 d D U . . .
H32A H 0.598253 0.364068 0.445375 0.037 Uiso 1 1 calc R U . . .
C33A C 0.6614(10) 0.4015(10) 0.46797(16) 0.031(3) Uani 1 1 d G U . . .
C34A C 0.7434(11) 0.4954(8) 0.47220(17) 0.038(3) Uani 1 1 d G U . . .
H34A H 0.750689 0.555967 0.467671 0.045 Uiso 1 1 calc R U . . .
C35A C 0.8148(10) 0.5006(8) 0.48307(18) 0.042(4) Uani 1 1 d G U . . .
H35A H 0.870838 0.564710 0.485960 0.050 Uiso 1 1 calc R U . . .
C36A C 0.8042(10) 0.4119(10) 0.48970(17) 0.043(4) Uani 1 1 d G U . . .
H36A H 0.852954 0.415446 0.497126 0.051 Uiso 1 1 calc R U . . .
C37A C 0.7222(11) 0.3180(8) 0.48547(17) 0.037(3) Uani 1 1 d G U . . .
H37A H 0.714921 0.257437 0.490003 0.044 Uiso 1 1 calc R U . . .
C38A C 0.6508(9) 0.3128(8) 0.47461(17) 0.033(3) Uani 1 1 d G U . . .
C39A C 0.5579(18) 0.2260(17) 0.4683(2) 0.034(3) Uani 1 1 d . U . . .
H39A H 0.521627 0.175540 0.476842 0.040 Uiso 1 1 calc R U . . .
H39B H 0.574619 0.192395 0.459730 0.040 Uiso 1 1 calc R U . . .
C40A C 0.4936(17) 0.2670(17) 0.4622(2) 0.032(3) Uani 1 1 d . U . . .
H40A H 0.446673 0.223334 0.453554 0.038 Uiso 1 1 calc R U . . .
O41A O 0.4381(11) 0.2850(11) 0.47513(16) 0.031(3) Uani 1 1 d . U . . .
C42A C 0.3510(17) 0.2062(17) 0.4782(2) 0.031(3) Uani 1 1 d . U . . .
O43A O 0.3098(12) 0.1218(12) 0.47281(18) 0.035(3) Uani 1 1 d . U . . .
C44A C 0.3422(8) 0.3232(7) 0.49891(14) 0.027(3) Uani 1 1 d G U . . .
H44A H 0.402159 0.377745 0.494432 0.032 Uiso 1 1 calc R U . . .
C45A C 0.3010(9) 0.2259(9) 0.49261(13) 0.027(3) Uani 1 1 d G U . . .
C46A C 0.2132(9) 0.1461(7) 0.49916(15) 0.029(3) Uani 1 1 d G U . . .
H46A H 0.185078 0.079539 0.494855 0.035 Uiso 1 1 calc R U . . .
C47A C 0.1667(8) 0.1636(8) 0.51202(15) 0.032(3) Uani 1 1 d G U . . .
H47A H 0.106727 0.109106 0.516500 0.039 Uiso 1 1 calc R U . . .
C48A C 0.2079(9) 0.2610(9) 0.51832(14) 0.031(3) Uani 1 1 d G U . . .
H48A H 0.176090 0.272993 0.527112 0.037 Uiso 1 1 calc R U . . .
N49A N 0.2956(9) 0.3408(7) 0.51177(14) 0.032(3) Uani 1 1 d DG U . . .
C50A C 0.3861(15) 0.6832(15) 0.4602(2) 0.021(3) Uani 1 1 d . U . . .
O51A O 0.3211(11) 0.6106(11) 0.46541(16) 0.034(3) Uani 1 1 d D U . . .
N52A N 0.4092(14) 0.7733(13) 0.46285(19) 0.027(3) Uani 1 1 d . U . . .
H52A H 0.461329 0.823026 0.457871 0.033 Uiso 1 1 calc R U . . .
C53A C 0.3462(18) 0.7991(17) 0.4750(2) 0.033(3) Uani 1 1 d . U . . .
H53A H 0.307993 0.738383 0.481998 0.040 Uiso 1 1 calc R U . . .
C54A C 0.4196(9) 0.8861(9) 0.48533(16) 0.032(3) Uani 1 1 d G U . . .
C55A C 0.5186(10) 0.9186(10) 0.49025(17) 0.037(3) Uani 1 1 d G U . . .
H55A H 0.553388 0.885311 0.486458 0.045 Uiso 1 1 calc R U . . .
C56A C 0.5668(8) 0.9999(11) 0.50072(17) 0.035(3) Uani 1 1 d G U . . .
H56A H 0.634478 1.022127 0.504080 0.042 Uiso 1 1 calc R U . . .
C57A C 0.5159(10) 1.0486(9) 0.50627(16) 0.038(3) Uani 1 1 d G U . . .
H57A H 0.548867 1.104169 0.513421 0.045 Uiso 1 1 calc R U . . .
C58A C 0.4169(10) 1.0161(10) 0.50135(17) 0.037(3) Uani 1 1 d G U . . .
H58A H 0.382164 1.049397 0.505139 0.044 Uiso 1 1 calc R U . . .
C59A C 0.3688(8) 0.9348(10) 0.49088(17) 0.033(3) Uani 1 1 d G U . . .
C60A C 0.2632(16) 0.8836(16) 0.4842(2) 0.028(3) Uani 1 1 d . U . . .
H60A H 0.242824 0.933604 0.480951 0.033 Uiso 1 1 calc R U . . .
H60B H 0.212854 0.834732 0.491801 0.033 Uiso 1 1 calc R U . . .
C61A C 0.2763(17) 0.8287(16) 0.4696(2) 0.029(3) Uani 1 1 d . U . . .
H61A H 0.210261 0.769191 0.466176 0.035 Uiso 1 1 calc R U . . .
O62A O 0.3280(11) 0.9026(11) 0.45656(16) 0.031(2) Uani 1 1 d . U . . .
C63A C 0.2838(18) 0.9392(17) 0.4499(3) 0.033(3) Uani 1 1 d . U . . .
O64A O 0.1880(13) 0.9091(12) 0.45206(19) 0.043(4) Uani 1 1 d . U . . .
C65A C 0.2947(8) 1.0731(11) 0.43148(18) 0.044(4) Uani 1 1 d G U . . .
H65A H 0.224120 1.049221 0.432737 0.052 Uiso 1 1 calc R U . . .
C66A C 0.3390(10) 1.0238(9) 0.43917(17) 0.038(3) Uani 1 1 d G U . . .
C67A C 0.4423(10) 1.0587(10) 0.43734(17) 0.034(3) Uani 1 1 d G U . . .
H67A H 0.472605 1.025070 0.442588 0.041 Uiso 1 1 calc R U . . .
C68A C 0.5013(8) 1.1429(11) 0.42782(18) 0.038(3) Uani 1 1 d G U . . .
H68A H 0.571944 1.166698 0.426564 0.046 Uiso 1 1 calc R U . . .
C69A C 0.4570(10) 1.1921(9) 0.42013(17) 0.042(3) Uani 1 1 d G U . . .
H69A H 0.497372 1.249589 0.413626 0.051 Uiso 1 1 calc R U . . .
N70A N 0.3537(10) 1.1572(10) 0.42196(17) 0.044(3) Uani 1 1 d G U . . .
C2B C 0.5806(10) 0.7484(9) 0.57108(13) 0.026(3) Uani 1 1 d G U . . .
H2B H 0.548946 0.760795 0.562317 0.031 Uiso 1 1 calc R U . . .
C3B C 0.6455(10) 0.8281(7) 0.58093(15) 0.028(3) Uani 1 1 d G U . . .
C4B C 0.6919(10) 0.8099(8) 0.59375(14) 0.030(3) Uani 1 1 d G U . . .
H4B H 0.736236 0.864378 0.600486 0.036 Uiso 1 1 calc R U . . .
C5B C 0.6733(10) 0.7119(9) 0.59672(13) 0.031(3) Uani 1 1 d DG U . . .
C6B C 0.6083(11) 0.6322(7) 0.58687(15) 0.030(3) Uani 1 1 d G U . . .
H6B H 0.595634 0.565266 0.588898 0.035 Uiso 1 1 calc R U . . .
C7B C 0.5620(10) 0.6504(7) 0.57405(14) 0.028(3) Uani 1 1 d DG U . . .
C8B C 0.6667(18) 0.9341(17) 0.5781(3) 0.035(3) Uani 1 1 d . U . . .
O9B O 0.6712(15) 0.9902(14) 0.58956(19) 0.049(4) Uani 1 1 d . U . . .
N10B N 0.6840(14) 0.9657(13) 0.5627(2) 0.029(3) Uani 1 1 d . U . . .
H10B H 0.678460 0.924797 0.554835 0.035 Uiso 1 1 calc R U . . .
C11B C 0.7126(19) 1.0721(19) 0.5600(3) 0.040(3) Uani 1 1 d . U . . .
H11B H 0.748942 1.114652 0.569424 0.049 Uiso 1 1 calc R U . . .
C12B C 0.7722(13) 1.1186(13) 0.54519(16) 0.043(3) Uani 1 1 d G U . . .
C13B C 0.8490(14) 1.1088(14) 0.5379(2) 0.056(4) Uani 1 1 d G U . . .
H13B H 0.872717 1.067587 0.542608 0.067 Uiso 1 1 calc R U . . .
C14B C 0.8911(13) 1.1592(15) 0.5237(2) 0.062(4) Uani 1 1 d G U . . .
H14B H 0.943577 1.152475 0.518741 0.074 Uiso 1 1 calc R U . . .
C15B C 0.8564(14) 1.2194(14) 0.51684(17) 0.059(4) Uani 1 1 d G U . . .
H15B H 0.885134 1.253895 0.507146 0.071 Uiso 1 1 calc R U . . .
C16B C 0.7796(14) 1.2293(13) 0.52413(19) 0.049(4) Uani 1 1 d G U . . .
H16B H 0.755828 1.270425 0.519417 0.059 Uiso 1 1 calc R U . . .
C17B C 0.7375(12) 1.1788(13) 0.53830(18) 0.043(3) Uani 1 1 d G U . . .
C18B C 0.6447(19) 1.1715(19) 0.5457(3) 0.036(3) Uani 1 1 d . U . . .
H18C H 0.592632 1.160206 0.537609 0.044 Uiso 1 1 calc R U . . .
H18D H 0.661090 1.232934 0.551957 0.044 Uiso 1 1 calc R U . . .
C19B C 0.6100(19) 1.0765(18) 0.5565(3) 0.038(3) Uani 1 1 d . U . . .
H19B H 0.574717 1.078905 0.566340 0.046 Uiso 1 1 calc R U . . .
O20B O 0.5471(13) 0.9892(13) 0.54659(19) 0.045(3) Uani 1 1 d . U . . .
C21B C 0.448(2) 0.968(2) 0.5446(3) 0.045(3) Uani 1 1 d D U . . .
O22B O 0.4191(16) 1.0171(16) 0.5511(2) 0.062(5) Uani 1 1 d D U . . .
C23B C 0.4292(10) 0.8241(13) 0.5297(2) 0.053(4) Uani 1 1 d G U . . .
H23B H 0.500088 0.850744 0.531220 0.064 Uiso 1 1 calc R U . . .
C24B C 0.3816(13) 0.8732(11) 0.5364(2) 0.054(3) Uani 1 1 d G U . . .
C25B C 0.2778(13) 0.8342(14) 0.5342(2) 0.059(4) Uani 1 1 d G U . . .
H25B H 0.245272 0.867710 0.538816 0.071 Uiso 1 1 calc R U . . .
C26B C 0.2216(10) 0.7460(14) 0.5254(2) 0.061(4) Uani 1 1 d G U . . .
H26B H 0.150667 0.719359 0.523910 0.073 Uiso 1 1 calc R U . . .
C27B C 0.2692(12) 0.6969(11) 0.5187(2) 0.060(4) Uani 1 1 d G U . . .
H27B H 0.230772 0.636699 0.512658 0.072 Uiso 1 1 calc R U . . .
N28B N 0.3730(12) 0.7359(12) 0.5209(2) 0.054(4) Uani 1 1 d G U . . .
C29B C 0.7154(16) 0.6875(12) 0.6116(2) 0.035(3) Uani 1 1 d D U . . .
O30B O 0.6689(12) 0.6012(10) 0.61681(17) 0.039(4) Uani 1 1 d D U . . .
N31B N 0.8113(15) 0.7604(15) 0.6155(2) 0.037(3) Uani 1 1 d D U . . .
H31B H 0.842225 0.819487 0.610563 0.044 Uiso 1 1 calc R U . . .
C32B C 0.861(2) 0.735(2) 0.6284(3) 0.048(3) Uani 1 1 d D U . . .
H32B H 0.836818 0.660925 0.629183 0.058 Uiso 1 1 calc R U . . .
C33B C 0.9824(11) 0.8042(16) 0.6225(2) 0.062(4) Uani 1 1 d G U . . .
C34B C 1.0310(15) 0.8161(17) 0.60807(18) 0.068(4) Uani 1 1 d G U . . .
H34B H 0.992269 0.784104 0.598827 0.081 Uiso 1 1 calc R U . . .
C35B C 1.1364(15) 0.8749(18) 0.60710(19) 0.075(5) Uani 1 1 d G U . . .
H35B H 1.169611 0.883028 0.597207 0.090 Uiso 1 1 calc R U . . .
C36B C 1.1931(11) 0.9217(17) 0.6206(2) 0.078(5) Uani 1 1 d G U . . .
H36B H 1.265132 0.961860 0.619964 0.093 Uiso 1 1 calc R U . . .
C37B C 1.1445(14) 0.9098(17) 0.6351(2) 0.070(4) Uani 1 1 d G U . . .
H37B H 1.183311 0.941770 0.644341 0.084 Uiso 1 1 calc R U . . .
C38B C 1.0392(14) 0.8510(17) 0.63606(17) 0.063(4) Uani 1 1 d DG U . . .
C39B C 0.981(2) 0.824(2) 0.6507(3) 0.057(4) Uani 1 1 d D U . . .
H39C H 1.000982 0.883361 0.657619 0.068 Uiso 1 1 calc R U . . .
H39D H 0.986196 0.770259 0.656613 0.068 Uiso 1 1 calc R U . . .
C40B C 0.871(2) 0.783(2) 0.6435(3) 0.052(3) Uani 1 1 d . U . . .
H40B H 0.821810 0.729191 0.650873 0.063 Uiso 1 1 calc R U . . .
O41B O 0.8514(15) 0.8676(15) 0.6438(2) 0.056(3) Uani 1 1 d . U . . .
C42B C 0.750(3) 0.846(3) 0.6438(4) 0.061(4) Uani 1 1 d . U . . .
O43B O 0.6773(16) 0.7595(15) 0.6438(2) 0.062(5) Uani 1 1 d . U . . .
C44B C 0.6688(15) 0.9263(13) 0.6328(3) 0.074(4) Uani 1 1 d G U . . .
H44B H 0.619073 0.861047 0.629062 0.089 Uiso 1 1 calc R U . . .
C45B C 0.7561(17) 0.9392(15) 0.6403(3) 0.069(4) Uani 1 1 d G U . . .
C46B C 0.8288(14) 1.0347(17) 0.6457(3) 0.077(4) Uani 1 1 d G U . . .
H46B H 0.888470 1.043450 0.650834 0.093 Uiso 1 1 calc R U . . .
C47B C 0.8142(16) 1.1174(14) 0.6437(3) 0.082(5) Uani 1 1 d G U . . .
H47B H 0.863905 1.182725 0.647458 0.099 Uiso 1 1 calc R U . . .
C48B C 0.7269(18) 1.1046(14) 0.6363(3) 0.080(4) Uani 1 1 d G U . . .
H48B H 0.716924 1.161162 0.634883 0.096 Uiso 1 1 calc R U . . .
N49B N 0.6542(15) 1.0091(17) 0.6308(3) 0.084(4) Uani 1 1 d G U . . .
C50B C 0.4888(14) 0.5645(13) 0.5632(2) 0.027(3) Uani 1 1 d D U . . .
O51B O 0.4210(10) 0.5699(10) 0.55678(15) 0.024(3) Uani 1 1 d . U . . .
N52B N 0.5004(14) 0.4821(14) 0.5625(2) 0.031(3) Uani 1 1 d . U . . .
H52B H 0.550235 0.481049 0.567726 0.037 Uiso 1 1 calc R U . . .
C53B C 0.4292(16) 0.3950(17) 0.5532(2) 0.029(3) Uani 1 1 d . U . . .
H53B H 0.373498 0.407121 0.549519 0.035 Uiso 1 1 calc R U . . .
C54B C 0.4745(11) 0.3752(10) 0.53911(14) 0.031(3) Uani 1 1 d G U . . .
C55B C 0.5461(11) 0.4378(7) 0.52797(16) 0.035(3) Uani 1 1 d G U . . .
H55B H 0.577919 0.509637 0.528963 0.042 Uiso 1 1 calc R U . . .
C56B C 0.5711(11) 0.3952(10) 0.51538(15) 0.043(4) Uani 1 1 d G U . . .
H56B H 0.620096 0.438016 0.507772 0.052 Uiso 1 1 calc R U . . .
C57B C 0.5246(12) 0.2901(10) 0.51393(15) 0.041(3) Uani 1 1 d G U . . .
H57B H 0.541689 0.261047 0.505330 0.049 Uiso 1 1 calc R U . . .
C58B C 0.4529(11) 0.2275(8) 0.52507(17) 0.040(3) Uani 1 1 d G U . . .
H58B H 0.421104 0.155698 0.524080 0.048 Uiso 1 1 calc R U . . .
C59B C 0.4279(10) 0.2701(9) 0.53766(15) 0.037(3) Uani 1 1 d G U . . .
C60B C 0.3498(17) 0.2125(17) 0.5505(2) 0.031(3) Uani 1 1 d . U . . .
H60C H 0.279337 0.186956 0.546797 0.037 Uiso 1 1 calc R U . . .
H60D H 0.356474 0.155503 0.554892 0.037 Uiso 1 1 calc R U . . .
C61B C 0.3821(15) 0.2959(16) 0.5620(2) 0.029(3) Uani 1 1 d D U . . .
H61B H 0.323915 0.286860 0.568703 0.035 Uiso 1 1 calc R U . . .
O62B O 0.4656(11) 0.2963(11) 0.57190(16) 0.029(2) Uani 1 1 d D U . . .
C63B C 0.4411(17) 0.2235(17) 0.5817(2) 0.033(3) Uani 1 1 d . U . . .
O64B O 0.3537(12) 0.1609(14) 0.5856(2) 0.046(4) Uani 1 1 d . U . . .
C65B C 0.5059(8) 0.1323(11) 0.59785(18) 0.044(4) Uani 1 1 d G U . . .
H65B H 0.437886 0.087473 0.601112 0.052 Uiso 1 1 calc R U . . .
C66B C 0.5274(9) 0.2131(12) 0.58776(18) 0.038(3) Uani 1 1 d G U . . .
C67B C 0.6270(11) 0.2787(10) 0.58300(17) 0.041(3) Uani 1 1 d G U . . .
H67B H 0.641639 0.333910 0.576099 0.049 Uiso 1 1 calc R U . . .
C68B C 0.7051(8) 0.2636(11) 0.58832(19) 0.045(4) Uani 1 1 d G U . . .
H68B H 0.773168 0.308452 0.585064 0.054 Uiso 1 1 calc R U . . .
C69B C 0.6837(10) 0.1828(12) 0.59841(19) 0.049(4) Uani 1 1 d G U . . .
H69B H 0.737058 0.172505 0.602052 0.058 Uiso 1 1 calc R U . . .
N70B N 0.5841(11) 0.1172(10) 0.60318(17) 0.050(4) Uani 1 1 d G 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
O16 Zn1 O12 101.1(11) . . ?
O12 Zn1 O16D 112.9(17) . . ?
O16 Zn1 N28A 123.2(12) . . ?
O12 Zn1 N28A 98.7(7) . . ?
O16D Zn1 N28A 103(2) . . ?
O16 Zn1 N70A 107(3) . 1_545 ?
O12 Zn1 N70A 121(3) . 1_545 ?
N28A Zn1 N70A 107(3) . 1_545 ?
O12 Zn1 O16E 151(2) . . ?
N28A Zn1 O16E 92(2) . . ?
N70A Zn1 O16E 81(4) 1_545 . ?
O29 Zn2 O22D 76(2) . . ?
O29 Zn2 O22 92.9(8) . . ?
O29 Zn2 O26 144.3(7) . . ?
O22D Zn2 O26 110(2) . . ?
O22 Zn2 O26 93.6(8) . . ?
O29 Zn2 N28B 97.7(7) . . ?
O22D Zn2 N28B 82(2) . . ?
O22 Zn2 N28B 83.5(8) . . ?
O26 Zn2 N28B 117.9(7) . . ?
O29 Zn2 O30 80.3(7) . . ?
O22D Zn2 O30 155(2) . . ?
O22 Zn2 O30 173.0(8) . . ?
O26 Zn2 O30 93.0(7) . . ?
N28B Zn2 O30 95.7(8) . . ?
O29 Zn2 O27 89.1(6) . . ?
O22D Zn2 O27 107(2) . . ?
O22 Zn2 O27 104.1(7) . . ?
O26 Zn2 O27 55.4(6) . . ?
N28B Zn2 O27 169.6(6) . . ?
O30 Zn2 O27 77.6(7) . . ?
O32D Zn3 N49B 82.4(10) . . ?
N49B Zn3 O32 85.2(16) . . ?
N49B Zn3 O36 131(2) . . ?
O32 Zn3 O36 112(3) . . ?
O32D Zn3 O36D 168.7(14) . . ?
N49B Zn3 O36D 103.6(14) . . ?
O32D Zn3 N70B 64.0(19) . 1_565 ?
N49B Zn3 N70B 106(3) . 1_565 ?
O32 Zn3 N70B 115(3) . 1_565 ?
O36 Zn3 N70B 107(3) . 1_565 ?
O36D Zn3 N70B 105(2) . 1_565 ?
O14 N11 O12 117.9(16) . . ?
O14 N11 O13 121.9(18) . . ?
O12 N11 O13 120.2(16) . . ?
N11 O12 Zn1 107.9(11) . . ?
O18 N15 O17 121(3) . . ?
O18 N15 O16 125(3) . . ?
O17 N15 O16 113(3) . . ?
N15 O16 Zn1 114(2) . . ?
O24 N21 O22 120(2) . . ?
O24 N21 O23 118(2) . . ?
O22 N21 O23 119(2) . . ?
N21 O22 Zn2 130.8(17) . . ?
O34 N31 O33 121(4) . . ?
O34 N31 O32 120(4) . . ?
O33 N31 O32 115(4) . . ?
N31 O32 Zn3 108(3) . . ?
O38 N35 O37 121(4) . . ?
O38 N35 O36 122(4) . . ?
O37 N35 O36 113(4) . . ?
N35 O36 Zn3 112(3) . . ?
O18D N15D O17D 119(4) . . ?
O18D N15D O16D 124(4) . . ?
O17D N15D O16D 116(4) . . ?
N15D O16D Zn1 110(4) . . ?
O24D N21D O23D 118(4) . . ?
O24D N21D O22D 117(4) . . ?
O23D N21D O22D 114(4) . . ?
N21D O22D Zn2 115(6) . . ?
O34D N31D O33D 115(3) . . ?
O34D N31D O32D 115.0(19) . . ?
O33D N31D O32D 110(2) . . ?
N31D O32D Zn3 119.3(12) . . ?
O38D N35D O37D 115(3) . . ?
O38D N35D O36D 124(3) . . ?
O37D N35D O36D 122(3) . . ?
N35D O36D Zn3 128(4) . . ?
O18E N15E O17E 119(4) . . ?
O18E N15E O16E 115(4) . . ?
O17E N15E O16E 115(4) . . ?
N15E O16E Zn1 112(5) . . ?
O26 N25 O28 125(2) . . ?
O26 N25 O27 118(2) . . ?
O28 N25 O27 115(2) . . ?
N25 O26 Zn2 101.8(14) . . ?
N25 O27 Zn2 83.9(12) . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C7A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A C8A 116.3(11) . . ?
C4A C3A C8A 123.5(11) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C29A 124.8(10) . . ?
C4A C5A C29A 115.2(10) . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A C50A 115.6(10) . . ?
C2A C7A C50A 124.4(9) . . ?
N10A C8A O9A 125.3(15) . . ?
N10A C8A C3A 117.2(17) . . ?
O9A C8A C3A 117.3(17) . . ?
C8A N10A C11A 122.0(19) . . ?
C8A N10A H10A 119.0 . . ?
C11A N10A H10A 119.0 . . ?
C12A C11A N10A 118(2) . . ?
C12A C11A C19A 102.3(19) . . ?
N10A C11A C19A 108(2) . . ?
C12A C11A H11A 109.1 . . ?
N10A C11A H11A 109.1 . . ?
C19A C11A H11A 109.1 . . ?
C17A C12A C13A 120.0 . . ?
C17A C12A C11A 112.2(15) . . ?
C13A C12A C11A 127.6(15) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C12A C17A C16A 120.0 . . ?
C12A C17A C18A 106.5(15) . . ?
C16A C17A C18A 133.5(15) . . ?
C17A C18A C19A 103(2) . . ?
C17A C18A H18A 111.1 . . ?
C19A C18A H18A 111.1 . . ?
C17A C18A H18B 111.1 . . ?
C19A C18A H18B 111.1 . . ?
H18A C18A H18B 109.0 . . ?
O20A C19A C11A 114(2) . . ?
O20A C19A C18A 105(2) . . ?
C11A C19A C18A 100(2) . . ?
O20A C19A H19A 112.2 . . ?
C11A C19A H19A 112.3 . . ?
C18A C19A H19A 112.3 . . ?
C21A O20A C19A 117.6(19) . . ?
O22A C21A O20A 122(2) . . ?
O22A C21A C24A 126(2) . . ?
O20A C21A C24A 111.1(19) . . ?
C24A C23A N28A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
N28A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A C21A 115.8(13) . . ?
C25A C24A C21A 124.2(13) . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A N28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
N28A C27A H27A 120.0 . . ?
C27A N28A C23A 120.0 . . ?
C27A N28A Zn1 120.9(7) . . ?
C23A N28A Zn1 119.0(7) . . ?
O30A C29A N31A 118.7(19) . . ?
O30A C29A C5A 124.5(17) . . ?
N31A C29A C5A 116.4(16) . . ?
C32A N31A C29A 120.1(17) . . ?
C32A N31A H31A 119.9 . . ?
C29A N31A H31A 119.9 . . ?
N31A C32A C33A 114.0(16) . . ?
N31A C32A C40A 119.9(19) . . ?
C33A C32A C40A 100.3(14) . . ?
N31A C32A H32A 107.3 . . ?
C33A C32A H32A 107.3 . . ?
C40A C32A H32A 107.3 . . ?
C34A C33A C38A 120.0 . . ?
C34A C33A C32A 130.5(10) . . ?
C38A C33A C32A 109.5(10) . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A C39A 131.3(12) . . ?
C33A C38A C39A 108.7(12) . . ?
C38A C39A C40A 106.7(17) . . ?
C38A C39A H39A 110.4 . . ?
C40A C39A H39A 110.4 . . ?
C38A C39A H39B 110.4 . . ?
C40A C39A H39B 110.4 . . ?
H39A C39A H39B 108.6 . . ?
O41A C40A C39A 111.7(16) . . ?
O41A C40A C32A 106.2(16) . . ?
C39A C40A C32A 102.5(18) . . ?
O41A C40A H40A 112.0 . . ?
C39A C40A H40A 112.0 . . ?
C32A C40A H40A 112.0 . . ?
C42A O41A C40A 112.8(16) . . ?
O43A C42A O41A 131(2) . . ?
O43A C42A C45A 117.4(18) . . ?
O41A C42A C45A 110.7(16) . . ?
C45A C44A N49A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
N49A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A C42A 120.3(11) . . ?
C46A C45A C42A 119.7(11) . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
N49A C48A C47A 120.0 . . ?
N49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A N49A C44A 120.0 . . ?
O51A C50A N52A 129(2) . . ?
O51A C50A C7A 115.1(16) . . ?
N52A C50A C7A 116.1(17) . . ?
C50A N52A C53A 120.9(18) . . ?
C50A N52A H52A 119.5 . . ?
C53A N52A H52A 119.5 . . ?
C61A C53A C54A 104.4(17) . . ?
C61A C53A N52A 121.1(17) . . ?
C54A C53A N52A 108.5(16) . . ?
C61A C53A H53A 107.4 . . ?
C54A C53A H53A 107.4 . . ?
N52A C53A H53A 107.4 . . ?
C55A C54A C59A 120.0 . . ?
C55A C54A C53A 132.7(12) . . ?
C59A C54A C53A 107.3(12) . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C54A C59A C58A 120.0 . . ?
C54A C59A C60A 109.3(11) . . ?
C58A C59A C60A 130.6(11) . . ?
C59A C60A C61A 100.7(15) . . ?
C59A C60A H60A 111.6 . . ?
C61A C60A H60A 111.6 . . ?
C59A C60A H60B 111.6 . . ?
C61A C60A H60B 111.6 . . ?
H60A C60A H60B 109.4 . . ?
C53A C61A O62A 106.2(17) . . ?
C53A C61A C60A 103.7(17) . . ?
O62A C61A C60A 110.0(17) . . ?
C53A C61A H61A 112.2 . . ?
O62A C61A H61A 112.2 . . ?
C60A C61A H61A 112.2 . . ?
C63A O62A C61A 119.1(18) . . ?
O62A C63A O64A 124(2) . . ?
O62A C63A C66A 119(2) . . ?
O64A C63A C66A 116.5(18) . . ?
C66A C65A N70A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
N70A C65A H65A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C65A C66A C63A 123.2(13) . . ?
C67A C66A C63A 116.7(12) . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
N70A C69A C68A 120.0 . . ?
N70A C69A H69A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A N70A C65A 120.0 . . ?
C69A N70A Zn1 124.1(7) . 1_565 ?
C65A N70A Zn1 115.7(7) . 1_565 ?
C3B C2B C7B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C7B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C8B 121.4(11) . . ?
C4B C3B C8B 118.6(11) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B C29B 118.5(10) . . ?
C4B C5B C29B 121.2(10) . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B C50B 121.5(10) . . ?
C2B C7B C50B 118.5(10) . . ?
O9B C8B N10B 124(2) . . ?
O9B C8B C3B 121.0(18) . . ?
N10B C8B C3B 115.3(18) . . ?
C8B N10B C11B 115.6(18) . . ?
C8B N10B H10B 122.2 . . ?
C11B N10B H10B 122.2 . . ?
N10B C11B C12B 115.1(19) . . ?
N10B C11B C19B 108.3(19) . . ?
C12B C11B C19B 101.3(17) . . ?
N10B C11B H11B 110.6 . . ?
C12B C11B H11B 110.6 . . ?
C19B C11B H11B 110.6 . . ?
C13B C12B C17B 120.0 . . ?
C13B C12B C11B 131.4(14) . . ?
C17B C12B C11B 108.6(14) . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B C18B 123.8(12) . . ?
C12B C17B C18B 115.5(13) . . ?
C17B C18B C19B 100.5(17) . . ?
C17B C18B H18C 111.7 . . ?
C19B C18B H18C 111.7 . . ?
C17B C18B H18D 111.7 . . ?
C19B C18B H18D 111.7 . . ?
H18C C18B H18D 109.4 . . ?
O20B C19B C18B 106.0(17) . . ?
O20B C19B C11B 105.9(18) . . ?
C18B C19B C11B 104.9(19) . . ?
O20B C19B H19B 113.1 . . ?
C18B C19B H19B 113.1 . . ?
C11B C19B H19B 113.1 . . ?
C21B O20B C19B 114.9(19) . . ?
O22B C21B O20B 121(2) . . ?
O22B C21B C24B 123(2) . . ?
O20B C21B C24B 114.9(19) . . ?
C24B C23B N28B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
N28B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B C21B 115.7(15) . . ?
C25B C24B C21B 124.2(14) . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C27B N28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
N28B C27B H27B 120.0 . . ?
C27B N28B C23B 120.0 . . ?
C27B N28B Zn2 117.6(9) . . ?
C23B N28B Zn2 122.1(9) . . ?
O30B C29B N31B 127.0(18) . . ?
O30B C29B C5B 117.7(16) . . ?
N31B C29B C5B 113.9(13) . . ?
C29B N31B C32B 116.3(19) . . ?
C29B N31B H31B 121.8 . . ?
C32B N31B H31B 121.8 . . ?
C40B C32B N31B 118(2) . . ?
C40B C32B C33B 98(2) . . ?
N31B C32B C33B 99.6(17) . . ?
C40B C32B H32B 113.1 . . ?
N31B C32B H32B 113.1 . . ?
C33B C32B H32B 113.1 . . ?
C34B C33B C38B 120.00(6) . . ?
C34B C33B C32B 133.3(14) . . ?
C38B C33B C32B 106.6(14) . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 120.00(7) . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C37B C38B C33B 120.0 . . ?
C37B C38B C39B 125.1(17) . . ?
C33B C38B C39B 114.5(17) . . ?
C38B C39B C40B 99(2) . . ?
C38B C39B H39C 111.9 . . ?
C40B C39B H39C 111.9 . . ?
C38B C39B H39D 111.9 . . ?
C40B C39B H39D 111.9 . . ?
H39C C39B H39D 109.6 . . ?
C32B C40B O41B 116(2) . . ?
C32B C40B C39B 112(2) . . ?
O41B C40B C39B 107(2) . . ?
C32B C40B H40B 107.4 . . ?
O41B C40B H40B 107.4 . . ?
C39B C40B H40B 107.4 . . ?
C42B O41B C40B 119(2) . . ?
O43B C42B C45B 131(3) . . ?
O43B C42B O41B 122(3) . . ?
C45B C42B O41B 105(3) . . ?
C45B C44B N49B 120.00(8) . . ?
C45B C44B H44B 120.0 . . ?
N49B C44B H44B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B C42B 127(2) . . ?
C44B C45B C42B 112(2) . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C46B C47B C48B 120.00(7) . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
N49B C48B C47B 120.0 . . ?
N49B C48B H48B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C48B N49B C44B 120.0 . . ?
C48B N49B Zn3 112.3(12) . . ?
C44B N49B Zn3 127.3(12) . . ?
O51B C50B N52B 124.1(15) . . ?
O51B C50B C7B 119.6(15) . . ?
N52B C50B C7B 116.0(15) . . ?
C50B N52B C53B 118.8(16) . . ?
C50B N52B H52B 120.6 . . ?
C53B N52B H52B 120.6 . . ?
N52B C53B C54B 114.3(17) . . ?
N52B C53B C61B 114.2(16) . . ?
C54B C53B C61B 103.3(16) . . ?
N52B C53B H53B 108.2 . . ?
C54B C53B H53B 108.2 . . ?
C61B C53B H53B 108.2 . . ?
C55B C54B C59B 120.0 . . ?
C55B C54B C53B 133.5(12) . . ?
C59B C54B C53B 106.5(12) . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C59B C54B 120.0 . . ?
C58B C59B C60B 126.4(11) . . ?
C54B C59B C60B 113.6(11) . . ?
C61B C60B C59B 98.3(16) . . ?
C61B C60B H60C 112.1 . . ?
C59B C60B H60C 112.1 . . ?
C61B C60B H60D 112.1 . . ?
C59B C60B H60D 112.1 . . ?
H60C C60B H60D 109.7 . . ?
C60B C61B C53B 109.2(16) . . ?
C60B C61B O62B 106.5(16) . . ?
C53B C61B O62B 106.8(16) . . ?
C60B C61B H61B 111.4 . . ?
C53B C61B H61B 111.4 . . ?
O62B C61B H61B 111.4 . . ?
C63B O62B C61B 118.2(17) . . ?
O64B C63B O62B 125(2) . . ?
O64B C63B C66B 119.5(19) . . ?
O62B C63B C66B 115.0(18) . . ?
C66B C65B N70B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
N70B C65B H65B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C65B C66B C63B 118.3(13) . . ?
C67B C66B C63B 121.6(12) . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C67B C68B C69B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
N70B C69B C68B 120.0 . . ?
N70B C69B H69B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C69B N70B C65B 120.0 . . ?
C69B N70B Zn3 127.1(7) . 1_545 ?
C65B N70B Zn3 111.3(7) . 1_545 ?
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
Zn1 O16 1.91(3) . ?
Zn1 O12 1.972(12) . ?
Zn1 O16D 1.99(3) . ?
Zn1 N28A 2.000(11) . ?
Zn1 N70A 2.00(8) 1_545 ?
Zn1 O16E 2.01(3) . ?
Zn2 O29 1.909(15) . ?
Zn2 O22D 1.96(9) . ?
Zn2 O22 2.03(2) . ?
Zn2 O26 2.079(17) . ?
Zn2 N28B 2.090(13) . ?
Zn2 O30 2.090(19) . ?
Zn2 O27 2.435(17) . ?
Zn3 O32D 1.8982(15) . ?
Zn3 N49B 1.933(17) . ?
Zn3 O32 2.045(15) . ?
Zn3 O36 2.046(15) . ?
Zn3 O36D 2.073(15) . ?
Zn3 N70B 2.22(11) 1_565 ?
N11 O14 1.277(13) . ?
N11 O12 1.280(12) . ?
N11 O13 1.285(13) . ?
N15 O18 1.25(2) . ?
N15 O17 1.29(3) . ?
N15 O16 1.30(2) . ?
N21 O24 1.25(2) . ?
N21 O22 1.28(2) . ?
N21 O23 1.31(2) . ?
N31 O34 1.25(3) . ?
N31 O33 1.29(3) . ?
N31 O32 1.30(3) . ?
N35 O38 1.26(3) . ?
N35 O37 1.29(3) . ?
N35 O36 1.29(3) . ?
N15D O18D 1.27(3) . ?
N15D O17D 1.30(3) . ?
N15D O16D 1.31(3) . ?
N21D O24D 1.28(3) . ?
N21D O23D 1.30(3) . ?
N21D O22D 1.31(3) . ?
N31D O34D 1.27(2) . ?
N31D O33D 1.32(2) . ?
N31D O32D 1.33(2) . ?
N35D O38D 1.27(3) . ?
N35D O37D 1.29(3) . ?
N35D O36D 1.30(2) . ?
N15E O18E 1.27(3) . ?
N15E O17E 1.30(3) . ?
N15E O16E 1.31(3) . ?
N25 O26 1.22(3) . ?
N25 O28 1.22(3) . ?
N25 O27 1.25(3) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C8A 1.528(13) . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C29A 1.48(2) . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A C50A 1.54(2) . ?
C8A N10A 1.24(3) . ?
C8A O9A 1.25(3) . ?
N10A C11A 1.49(3) . ?
N10A H10A 0.8800 . ?
C11A C12A 1.45(3) . ?
C11A C19A 1.52(4) . ?
C11A H11A 1.0000 . ?
C12A C17A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.45(3) . ?
C18A C19A 1.55(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A O20A 1.40(3) . ?
C19A H19A 1.0000 . ?
O20A C21A 1.37(3) . ?
C21A O22A 1.18(3) . ?
C21A C24A 1.49(3) . ?
C23A C24A 1.3900 . ?
C23A N28A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A N28A 1.3900 . ?
C27A H27A 0.9500 . ?
C29A O30A 1.24(3) . ?
C29A N31A 1.39(3) . ?
N31A C32A 1.37(2) . ?
N31A H31A 0.8800 . ?
C32A C33A 1.55(2) . ?
C32A C40A 1.56(3) . ?
C32A H32A 1.0000 . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.46(3) . ?
C39A C40A 1.49(3) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A O41A 1.49(3) . ?
C40A H40A 1.0000 . ?
O41A C42A 1.29(3) . ?
C42A O43A 1.20(3) . ?
C42A C45A 1.54(2) . ?
C44A C45A 1.3900 . ?
C44A N49A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A N49A 1.3900 . ?
C48A H48A 0.9500 . ?
C50A O51A 1.14(2) . ?
C50A N52A 1.25(3) . ?
N52A C53A 1.58(3) . ?
N52A H52A 0.8800 . ?
C53A C61A 1.42(3) . ?
C53A C54A 1.51(2) . ?
C53A H53A 1.0000 . ?
C54A C55A 1.3900 . ?
C54A C59A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.50(2) . ?
C60A C61A 1.55(3) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A O62A 1.49(3) . ?
C61A H61A 1.0000 . ?
O62A C63A 1.20(3) . ?
C63A O64A 1.30(3) . ?
C63A C66A 1.45(2) . ?
C65A C66A 1.3900 . ?
C65A N70A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A C67A 1.3900 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9500 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A N70A 1.3900 . ?
C69A H69A 0.9500 . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B C8B 1.49(2) . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C29B 1.537(18) . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B C50B 1.526(13) . ?
C8B O9B 1.26(3) . ?
C8B N10B 1.37(3) . ?
N10B C11B 1.47(3) . ?
N10B H10B 0.8800 . ?
C11B C12B 1.49(3) . ?
C11B C19B 1.62(3) . ?
C11B H11B 1.0000 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.49(3) . ?
C18B C19B 1.56(3) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B O20B 1.45(3) . ?
C19B H19B 1.0000 . ?
O20B C21B 1.38(3) . ?
C21B O22B 1.17(2) . ?
C21B C24B 1.46(3) . ?
C23B C24B 1.3900 . ?
C23B N28B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B N28B 1.3900 . ?
C27B H27B 0.9500 . ?
C29B O30B 1.216(13) . ?
C29B N31B 1.36(3) . ?
N31B C32B 1.48(2) . ?
N31B H31B 0.8800 . ?
C32B C40B 1.43(4) . ?
C32B C33B 1.67(3) . ?
C32B H32B 1.0000 . ?
C33B C34B 1.3900 . ?
C33B C38B 1.3900 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.45(2) . ?
C39B C40B 1.57(4) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B O41B 1.47(3) . ?
C40B H40B 1.0000 . ?
O41B C42B 1.41(4) . ?
C42B O43B 1.22(4) . ?
C42B C45B 1.39(4) . ?
C44B C45B 1.3900 . ?
C44B N49B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B N49B 1.3900 . ?
C48B H48B 0.9500 . ?
C50B O51B 1.20(2) . ?
C50B N52B 1.35(3) . ?
N52B C53B 1.45(3) . ?
N52B H52B 0.8800 . ?
C53B C54B 1.47(2) . ?
C53B C61B 1.50(3) . ?
C53B H53B 1.0000 . ?
C54B C55B 1.3900 . ?
C54B C59B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.52(2) . ?
C60B C61B 1.46(3) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B O62B 1.518(19) . ?
C61B H61B 1.0000 . ?
O62B C63B 1.28(3) . ?
C63B O64B 1.23(3) . ?
C63B C66B 1.49(2) . ?
C65B C66B 1.3900 . ?
C65B N70B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B C67B 1.3900 . ?
C67B C68B 1.3900 . ?
C67B H67B 0.9500 . ?
C68B C69B 1.3900 . ?
C68B H68B 0.9500 . ?
C69B N70B 1.3900 . ?
C69B H69B 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N31A H31A O28 0.88 2.42 3.23(3) 153.0 . yes
N52A H52A O30B 0.88 2.04 2.90(2) 166.8 5_564 yes
N10B H10B O24^a 0.88 2.23 3.08(3) 165.2 . yes
N52B H52B O9A 0.88 2.15 2.96(2) 152.4 6_655 yes
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
O14 N11 O12 Zn1 174.4(13) . . . . ?
O13 N11 O12 Zn1 -5.7(13) . . . . ?
O18 N15 O16 Zn1 174(4) . . . . ?
O17 N15 O16 Zn1 -6(6) . . . . ?
O24 N21 O22 Zn2 170(2) . . . . ?
O23 N21 O22 Zn2 -31(4) . . . . ?
O34 N31 O32 Zn3 167(7) . . . . ?
O33 N31 O32 Zn3 9(9) . . . . ?
O38 N35 O36 Zn3 177(7) . . . . ?
O37 N35 O36 Zn3 21(10) . . . . ?
O18D N15D O16D Zn1 143(8) . . . . ?
O17D N15D O16D Zn1 -49(9) . . . . ?
O24D N21D O22D Zn2 -90(8) . . . . ?
O23D N21D O22D Zn2 52(8) . . . . ?
O34D N31D O32D Zn3 -45(3) . . . . ?
O33D N31D O32D Zn3 87(3) . . . . ?
N49B Zn3 O32D N31D 119(2) . . . . ?
O36D Zn3 O32D N31D -118(8) . . . . ?
N70B Zn3 O32D N31D -130(4) 1_565 . . . ?
O38D N35D O36D Zn3 -120(6) . . . . ?
O37D N35D O36D Zn3 57(9) . . . . ?
O18E N15E O16E Zn1 -64(8) . . . . ?
O17E N15E O16E Zn1 80(8) . . . . ?
O28 N25 O26 Zn2 173(2) . . . . ?
O27 N25 O26 Zn2 8(2) . . . . ?
O26 N25 O27 Zn2 -6(2) . . . . ?
O28 N25 O27 Zn2 -173.5(19) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C7A C2A C3A C8A 176.2(14) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C8A C3A C4A C5A -175.9(15) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C29A -179.7(14) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C29A C5A C6A C7A 179.7(16) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C5A C6A C7A C50A 177.4(13) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C3A C2A C7A C50A -177.2(14) . . . . ?
C2A C3A C8A N10A 167.7(16) . . . . ?
C4A C3A C8A N10A -16(2) . . . . ?
C2A C3A C8A O9A -17(2) . . . . ?
C4A C3A C8A O9A 159.0(14) . . . . ?
O9A C8A N10A C11A -4(4) . . . . ?
C3A C8A N10A C11A 170.8(19) . . . . ?
C8A N10A C11A C12A 165(2) . . . . ?
C8A N10A C11A C19A -79(3) . . . . ?
N10A C11A C12A C17A 139.2(19) . . . . ?
C19A C11A C12A C17A 20(2) . . . . ?
N10A C11A C12A C13A -36(3) . . . . ?
C19A C11A C12A C13A -155.3(17) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C14A 175(2) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C11A C12A C17A C16A -176(2) . . . . ?
C13A C12A C17A C18A -180(2) . . . . ?
C11A C12A C17A C18A 4(2) . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C15A C16A C17A C18A 179(3) . . . . ?
C12A C17A C18A C19A -27(2) . . . . ?
C16A C17A C18A C19A 153.5(19) . . . . ?
C12A C11A C19A O20A 77(2) . . . . ?
N10A C11A C19A O20A -49(3) . . . . ?
C12A C11A C19A C18A -34(3) . . . . ?
N10A C11A C19A C18A -160(2) . . . . ?
C17A C18A C19A O20A -80(2) . . . . ?
C17A C18A C19A C11A 38(3) . . . . ?
C11A C19A O20A C21A 98(2) . . . . ?
C18A C19A O20A C21A -153(2) . . . . ?
C19A O20A C21A O22A -5(3) . . . . ?
C19A O20A C21A C24A -176.5(18) . . . . ?
N28A C23A C24A C25A 0.0 . . . . ?
N28A C23A C24A C21A -179.9(18) . . . . ?
O22A C21A C24A C23A -15(3) . . . . ?
O20A C21A C24A C23A 156.6(14) . . . . ?
O22A C21A C24A C25A 165.5(19) . . . . ?
O20A C21A C24A C25A -23(2) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C21A C24A C25A C26A 179.9(19) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A N28A 0.0 . . . . ?
C26A C27A N28A C23A 0.0 . . . . ?
C26A C27A N28A Zn1 177.6(12) . . . . ?
C24A C23A N28A C27A 0.0 . . . . ?
C24A C23A N28A Zn1 -177.7(12) . . . . ?
C6A C5A C29A O30A 138.2(18) . . . . ?
C4A C5A C29A O30A -42(3) . . . . ?
C6A C5A C29A N31A -34(2) . . . . ?
C4A C5A C29A N31A 145.3(15) . . . . ?
O30A C29A N31A C32A 12(3) . . . . ?
C5A C29A N31A C32A -175.4(18) . . . . ?
C29A N31A C32A C33A 136.5(19) . . . . ?
C29A N31A C32A C40A -105(2) . . . . ?
N31A C32A C33A C34A -30(2) . . . . ?
C40A C32A C33A C34A -159.4(13) . . . . ?
N31A C32A C33A C38A 152.3(14) . . . . ?
C40A C32A C33A C38A 22.8(15) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A C35A -177.6(17) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C36A C37A C38A C39A -178.8(18) . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C32A C33A C38A C37A 178.1(13) . . . . ?
C34A C33A C38A C39A 179.1(15) . . . . ?
C32A C33A C38A C39A -2.8(15) . . . . ?
C37A C38A C39A C40A 159.1(13) . . . . ?
C33A C38A C39A C40A -19.8(18) . . . . ?
C38A C39A C40A O41A -80(2) . . . . ?
C38A C39A C40A C32A 33.5(19) . . . . ?
N31A C32A C40A O41A -41(2) . . . . ?
C33A C32A C40A O41A 84.2(17) . . . . ?
N31A C32A C40A C39A -158.6(18) . . . . ?
C33A C32A C40A C39A -33.1(18) . . . . ?
C39A C40A O41A C42A -89(2) . . . . ?
C32A C40A O41A C42A 160.3(17) . . . . ?
C40A O41A C42A O43A 3(3) . . . . ?
C40A O41A C42A C45A 175.1(15) . . . . ?
N49A C44A C45A C46A 0.0 . . . . ?
N49A C44A C45A C42A 178.9(14) . . . . ?
O43A C42A C45A C44A -176.8(15) . . . . ?
O41A C42A C45A C44A 10(2) . . . . ?
O43A C42A C45A C46A 2(2) . . . . ?
O41A C42A C45A C46A -171.3(12) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C42A C45A C46A C47A -178.9(14) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A N49A 0.0 . . . . ?
C47A C48A N49A C44A 0.0 . . . . ?
C45A C44A N49A C48A 0.0 . . . . ?
C6A C7A C50A O51A -35(2) . . . . ?
C2A C7A C50A O51A 141.8(14) . . . . ?
C6A C7A C50A N52A 149.1(14) . . . . ?
C2A C7A C50A N52A -34(2) . . . . ?
O51A C50A N52A C53A 1(3) . . . . ?
C7A C50A N52A C53A 175.7(15) . . . . ?
C50A N52A C53A C61A -104(2) . . . . ?
C50A N52A C53A C54A 135.3(19) . . . . ?
C61A C53A C54A C55A -158.3(14) . . . . ?
N52A C53A C54A C55A -28(2) . . . . ?
C61A C53A C54A C59A 24.9(17) . . . . ?
N52A C53A C54A C59A 155.3(13) . . . . ?
C59A C54A C55A C56A 0.0 . . . . ?
C53A C54A C55A C56A -176.4(18) . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C55A C54A C59A C58A 0.0 . . . . ?
C53A C54A C59A C58A 177.3(14) . . . . ?
C55A C54A C59A C60A -178.5(14) . . . . ?
C53A C54A C59A C60A -1.2(15) . . . . ?
C57A C58A C59A C54A 0.0 . . . . ?
C57A C58A C59A C60A 178.1(17) . . . . ?
C54A C59A C60A C61A -20.5(16) . . . . ?
C58A C59A C60A C61A 161.3(13) . . . . ?
C54A C53A C61A O62A 78.8(18) . . . . ?
N52A C53A C61A O62A -44(3) . . . . ?
C54A C53A C61A C60A -37(2) . . . . ?
N52A C53A C61A C60A -159.7(18) . . . . ?
C59A C60A C61A C53A 36(2) . . . . ?
C59A C60A C61A O62A -77.5(18) . . . . ?
C53A C61A O62A C63A 179.8(18) . . . . ?
C60A C61A O62A C63A -69(2) . . . . ?
C61A O62A C63A O64A -9(3) . . . . ?
C61A O62A C63A C66A 169.3(17) . . . . ?
N70A C65A C66A C67A 0.0 . . . . ?
N70A C65A C66A C63A 176.6(17) . . . . ?
O62A C63A C66A C65A -177.5(15) . . . . ?
O64A C63A C66A C65A 1(2) . . . . ?
O62A C63A C66A C67A -1(2) . . . . ?
O64A C63A C66A C67A 177.6(15) . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C63A C66A C67A C68A -176.8(16) . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C67A C68A C69A N70A 0.0 . . . . ?
C68A C69A N70A C65A 0.0 . . . . ?
C68A C69A N70A Zn1 173.7(11) . . . 1_565 ?
C66A C65A N70A C69A 0.0 . . . . ?
C66A C65A N70A Zn1 -174.2(10) . . . 1_565 ?
C7B C2B C3B C4B 0.0 . . . . ?
C7B C2B C3B C8B -179.6(16) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C8B C3B C4B C5B 179.6(16) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C29B -174.3(15) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C29B C5B C6B C7B 174.4(15) . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C5B C6B C7B C50B -178.9(15) . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C3B C2B C7B C50B 178.9(15) . . . . ?
C2B C3B C8B O9B 138.6(18) . . . . ?
C4B C3B C8B O9B -41(3) . . . . ?
C2B C3B C8B N10B -44(2) . . . . ?
C4B C3B C8B N10B 136.7(16) . . . . ?
O9B C8B N10B C11B 2(3) . . . . ?
C3B C8B N10B C11B -175.5(18) . . . . ?
C8B N10B C11B C12B 155.3(19) . . . . ?
C8B N10B C11B C19B -92(2) . . . . ?
N10B C11B C12B C13B -39(3) . . . . ?
C19B C11B C12B C13B -155.4(15) . . . . ?
N10B C11B C12B C17B 139.6(17) . . . . ?
C19B C11B C12B C17B 23.1(19) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
C11B C12B C13B C14B 178(2) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C12B 0.0 . . . . ?
C15B C16B C17B C18B -170(2) . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
C11B C12B C17B C16B -178.7(17) . . . . ?
C13B C12B C17B C18B 170.9(18) . . . . ?
C11B C12B C17B C18B -7.8(19) . . . . ?
C16B C17B C18B C19B 158.4(14) . . . . ?
C12B C17B C18B C19B -12(2) . . . . ?
C17B C18B C19B O20B -87(2) . . . . ?
C17B C18B C19B C11B 25(2) . . . . ?
N10B C11B C19B O20B -40(2) . . . . ?
C12B C11B C19B O20B 82(2) . . . . ?
N10B C11B C19B C18B -151.6(18) . . . . ?
C12B C11B C19B C18B -30(2) . . . . ?
C18B C19B O20B C21B -80(2) . . . . ?
C11B C19B O20B C21B 168.6(18) . . . . ?
C19B O20B C21B O22B -3(3) . . . . ?
C19B O20B C21B C24B -172.5(18) . . . . ?
N28B C23B C24B C25B 0.0 . . . . ?
N28B C23B C24B C21B -176.3(17) . . . . ?
O22B C21B C24B C23B -178(2) . . . . ?
O20B C21B C24B C23B -9(2) . . . . ?
O22B C21B C24B C25B 5(3) . . . . ?
O20B C21B C24B C25B 175.1(15) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C21B C24B C25B C26B 176.0(19) . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B N28B 0.0 . . . . ?
C26B C27B N28B C23B 0.0 . . . . ?
C26B C27B N28B Zn2 173.9(12) . . . . ?
C24B C23B N28B C27B 0.0 . . . . ?
C24B C23B N28B Zn2 -173.6(12) . . . . ?
C6B C5B C29B O30B -22(2) . . . . ?
C4B C5B C29B O30B 152.8(17) . . . . ?
C6B C5B C29B N31B 145.8(15) . . . . ?
C4B C5B C29B N31B -40(2) . . . . ?
O30B C29B N31B C32B -6(3) . . . . ?
C5B C29B N31B C32B -172.0(17) . . . . ?
C29B N31B C32B C40B -106(3) . . . . ?
C29B N31B C32B C33B 149.6(19) . . . . ?
C40B C32B C33B C34B -167.3(19) . . . . ?
N31B C32B C33B C34B -47(3) . . . . ?
C40B C32B C33B C38B 17(2) . . . . ?
N31B C32B C33B C38B 136.8(16) . . . . ?
C38B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B C35B -176(2) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C33B 0.0 . . . . ?
C36B C37B C38B C39B 173(3) . . . . ?
C34B C33B C38B C37B 0.0 . . . . ?
C32B C33B C38B C37B 176.7(18) . . . . ?
C34B C33B C38B C39B -174(2) . . . . ?
C32B C33B C38B C39B 3(2) . . . . ?
C37B C38B C39B C40B 167.1(18) . . . . ?
C33B C38B C39B C40B -20(3) . . . . ?
N31B C32B C40B O41B -13(4) . . . . ?
C33B C32B C40B O41B 93(3) . . . . ?
N31B C32B C40B C39B -135(2) . . . . ?
C33B C32B C40B C39B -30(3) . . . . ?
C38B C39B C40B C32B 33(3) . . . . ?
C38B C39B C40B O41B -95(2) . . . . ?
C32B C40B O41B C42B 78(3) . . . . ?
C39B C40B O41B C42B -157(2) . . . . ?
C40B O41B C42B O43B 1(4) . . . . ?
C40B O41B C42B C45B -166(2) . . . . ?
N49B C44B C45B C46B 0.0 . . . . ?
N49B C44B C45B C42B 169(2) . . . . ?
O43B C42B C45B C46B 155(3) . . . . ?
O41B C42B C45B C46B -39(3) . . . . ?
O43B C42B C45B C44B -13(4) . . . . ?
O41B C42B C45B C44B 152.5(17) . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C42B C45B C46B C47B -168(3) . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B N49B 0.0 . . . . ?
C47B C48B N49B C44B 0.0 . . . . ?
C47B C48B N49B Zn3 173.1(15) . . . . ?
C45B C44B N49B C48B 0.0 . . . . ?
C45B C44B N49B Zn3 -172.0(18) . . . . ?
C6B C7B C50B O51B 149.7(15) . . . . ?
C2B C7B C50B O51B -29(2) . . . . ?
C6B C7B C50B N52B -24(2) . . . . ?
C2B C7B C50B N52B 156.6(15) . . . . ?
O51B C50B N52B C53B 2(3) . . . . ?
C7B C50B N52B C53B 176.2(16) . . . . ?
C50B N52B C53B C54B 113(2) . . . . ?
C50B N52B C53B C61B -128(2) . . . . ?
N52B C53B C54B C55B -39(2) . . . . ?
C61B C53B C54B C55B -164.1(13) . . . . ?
N52B C53B C54B C59B 142.7(14) . . . . ?
C61B C53B C54B C59B 18.1(16) . . . . ?
C59B C54B C55B C56B 0.0 . . . . ?
C53B C54B C55B C56B -177.6(18) . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C54B 0.0 . . . . ?
C57B C58B C59B C60B 178.5(17) . . . . ?
C55B C54B C59B C58B 0.0 . . . . ?
C53B C54B C59B C58B 178.2(14) . . . . ?
C55B C54B C59B C60B -178.7(15) . . . . ?
C53B C54B C59B C60B -0.5(15) . . . . ?
C58B C59B C60B C61B 164.0(12) . . . . ?
C54B C59B C60B C61B -17.4(17) . . . . ?
C59B C60B C61B C53B 29(2) . . . . ?
C59B C60B C61B O62B -86.5(17) . . . . ?
N52B C53B C61B C60B -155.4(18) . . . . ?
C54B C53B C61B C60B -31(2) . . . . ?
N52B C53B C61B O62B -41(2) . . . . ?
C54B C53B C61B O62B 84.2(17) . . . . ?
C60B C61B O62B C63B -70(2) . . . . ?
C53B C61B O62B C63B 173.0(17) . . . . ?
C61B O62B C63B O64B -12(3) . . . . ?
C61B O62B C63B C66B 164.3(15) . . . . ?
N70B C65B C66B C67B 0.0 . . . . ?
N70B C65B C66B C63B 177.0(16) . . . . ?
O64B C63B C66B C65B 0(2) . . . . ?
O62B C63B C66B C65B -176.8(13) . . . . ?
O64B C63B C66B C67B 176.5(16) . . . . ?
O62B C63B C66B C67B 0(2) . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C63B C66B C67B C68B -176.9(16) . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C67B C68B C69B N70B 0.0 . . . . ?
C68B C69B N70B C65B 0.0 . . . . ?
C68B C69B N70B Zn3 -164.5(11) . . . 1_545 ?
C66B C65B N70B C69B 0.0 . . . . ?
C66B C65B N70B Zn3 166.7(10) . . . 1_545 ?
