#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:12:54 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303507 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/52/1575277.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_1575277
loop_
_publ_author_name
'Chanda, Alokananda'
'Mandal, Sanjay K.'
_publ_section_title
;
 Synthesis of metal--organic rectangles decorated with primary amide
 groups for the synergistic Lewis acid and Brønsted base heterogeneous
 catalysis
;
_journal_issue                   21
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              6379
_journal_page_last               6390
_journal_paper_doi               10.1039/D5CY00798D
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C70 H66 N6 O14 Zn2, 2(O)'
_chemical_formula_sum            'C70 H66 N6 O16 Zn2'
_chemical_formula_weight         1378.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2025-02-23 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                86.382(9)
_cell_angle_beta                 89.951(8)
_cell_angle_gamma                79.749(8)
_cell_formula_units_Z            2
_cell_length_a                   11.013(3)
_cell_length_b                   15.456(4)
_cell_length_c                   18.530(5)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.0496
_cell_measurement_theta_min      2.2026
_cell_volume                     3097.4(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa Photon III'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            134425
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.10
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Micro Focus'
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.701
_refine_diff_density_min         -0.805
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         10983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1282P)²+64.7562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2811
_refine_ls_wR_factor_ref         0.2818
_reflns_number_gt                10724
_reflns_number_total             10983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cy00798d2.cif
_cod_data_source_block           1
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575277--1575278.cif.
;
_cod_database_code               1575277
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.19698(7) 0.90393(5) 0.16312(4) 0.0093(2) Uani d . . . 1 . .
Zn Zn2 0.64998(7) 0.09609(5) 0.33583(4) 0.0085(2) Uani d . . . 1 . .
O O1 0.0657(5) 0.9377(3) 0.0792(3) 0.0149(11) Uani d . . . 1 . .
O O2 0.3036(5) 0.8207(4) 0.1031(3) 0.0147(11) Uani d . . . 1 . .
O O3 0.4834(5) 0.8411(5) 0.1478(3) 0.0259(14) Uani d . . . 1 . .
O O4 0.6834(5) 0.7630(6) 0.0924(3) 0.041(2) Uani d . . . 1 . .
H H4 0.640591 0.783953 0.126873 0.061 Uiso calc U . R 1 . .
O O5 0.7316(5) 0.8338(4) -0.0600(3) 0.0185(12) Uani d . . . 1 . .
H H5 0.736709 0.887412 -0.065486 0.028 Uiso calc U . R 1 . .
O O6 0.9144(5) 0.9603(4) -0.2157(4) 0.0269(14) Uani d . . . 1 . .
O O7 0.7576(5) 0.9709(4) -0.1403(3) 0.0220(12) Uani d . . . 1 . .
O O8 0.5361(5) 0.0614(3) 0.4200(3) 0.0129(10) Uani d . . . 1 . .
O O9 0.7168(5) 0.1768(3) 0.3965(3) 0.0133(10) Uani d . . . 1 . .
O O10 0.9061(5) 0.1532(4) 0.3527(3) 0.0254(13) Uani d . . . 1 . .
O O11 1.0719(6) 0.2271(6) 0.4074(3) 0.042(2) Uani d . . . 1 . .
H H11 1.040104 0.196809 0.37916 0.062 Uiso calc U . R 1 . .
O O12 1.1525(5) 0.1628(4) 0.5607(3) 0.0180(11) Uani d . . . 1 . .
H H12 1.159488 0.111984 0.580974 0.027 Uiso calc U . R 1 . .
O O13 1.2439(5) 0.0278(3) 0.6432(3) 0.0191(12) Uani d . . . 1 . .
O O14 1.3946(5) 0.0393(3) 0.7184(4) 0.0244(13) Uani d . . . 1 . .
O O15 -0.3010(5) 0.9043(4) 0.1652(3) 0.0169(11) Uani d . . . 1 . .
O O16 0.1475(5) 0.0966(4) 0.3382(3) 0.0232(13) Uani d . . . 1 . .
N N1 -0.1272(6) 0.9373(6) 0.0430(4) 0.034(2) Uani d . . . 1 . .
H H1A -0.114218 0.96299 0.000634 0.041 Uiso calc U . R 1 . .
H H1B -0.199984 0.92374 0.052807 0.041 Uiso calc U . R 1 . .
N N2 0.0399(5) 0.8343(4) 0.2048(3) 0.0099(12) Uani d . . . 1 . .
N N3 0.2481(6) 0.8777(4) 0.2698(3) 0.0129(12) Uani d . . . 1 . .
N N4 0.3418(6) 0.0655(6) 0.4574(4) 0.037(2) Uani d . . . 1 . .
H H4B 0.366765 0.040732 0.500165 0.044 Uiso calc U . R 1 . .
H H4C 0.262443 0.080053 0.447416 0.044 Uiso calc U . R 1 . .
N N5 0.4592(5) 0.1662(4) 0.2953(3) 0.0080(11) Uani d . . . 1 . .
N N6 0.6873(5) 0.1232(4) 0.2294(3) 0.0112(12) Uani d . . . 1 . .
C C1 0.3575(7) 0.8866(5) 0.2980(4) 0.0151(15) Uani d . . . 1 . .
H H1 0.420301 0.900709 0.266518 0.018 Uiso calc U . R 1 . .
C C2 0.3807(8) 0.8758(6) 0.3710(4) 0.0239(18) Uani d . . . 1 . .
H H2 0.458333 0.883357 0.389393 0.029 Uiso calc U . R 1 . .
C C3 0.2926(9) 0.8542(7) 0.4177(4) 0.031(2) Uani d . . . 1 . .
H H3 0.30759 0.846527 0.468352 0.037 Uiso calc U . R 1 . .
C C4 0.1794(8) 0.8439(6) 0.3879(4) 0.0229(18) Uani d . . . 1 . .
H H4A 0.11626 0.827871 0.418129 0.027 Uiso calc U . R 1 . .
C C5 0.1613(7) 0.8571(5) 0.3151(4) 0.0166(16) Uani d . . . 1 . .
C C6 0.0363(7) 0.8542(5) 0.2819(4) 0.0135(14) Uani d . . . 1 . .
H H6A -0.001077 0.80901 0.309814 0.016 Uiso calc U . R 1 . .
H H6B -0.018053 0.911855 0.286759 0.016 Uiso calc U . R 1 . .
C C7 -0.0685(7) 0.8819(5) 0.1641(4) 0.0172(16) Uani d . . . 1 . .
H H7A -0.110151 0.930448 0.192653 0.021 Uiso calc U . R 1 . .
H H7B -0.127197 0.841224 0.157886 0.021 Uiso calc U . R 1 . .
C C8 -0.0382(7) 0.9193(5) 0.0914(4) 0.0181(16) Uani d . . . 1 . .
C C9 0.0594(7) 0.7352(5) 0.1946(4) 0.0155(15) Uani d . . . 1 . .
C C10 -0.0471(7) 0.6936(5) 0.2272(5) 0.0211(17) Uani d . . . 1 . .
H H10A -0.029626 0.629813 0.222246 0.032 Uiso calc U . R 1 . .
H H10B -0.124211 0.719192 0.201647 0.032 Uiso calc U . R 1 . .
H H10C -0.055137 0.70518 0.278559 0.032 Uiso calc U . R 1 . .
C C11 0.0661(8) 0.7212(6) 0.1130(4) 0.0227(18) Uani d . . . 1 . .
H H11A 0.07809 0.658023 0.105722 0.034 Uiso calc U . R 1 . .
H H11B 0.135349 0.745762 0.092116 0.034 Uiso calc U . R 1 . .
H H11C -0.011013 0.750935 0.089354 0.034 Uiso calc U . R 1 . .
C C12 0.1800(7) 0.6905(5) 0.2318(5) 0.0190(16) Uani d . . . 1 . .
H H12A 0.200811 0.629507 0.217884 0.029 Uiso calc U . R 1 . .
H H12B 0.170316 0.690852 0.28433 0.029 Uiso calc U . R 1 . .
H H12C 0.246202 0.722342 0.21694 0.029 Uiso calc U . R 1 . .
C C13 0.4209(7) 0.8027(5) 0.1079(4) 0.0155(15) Uani d . . . 1 . .
C C14 0.4849(7) 0.7341(6) 0.0600(4) 0.0193(17) Uani d . . . 1 . .
C C15 0.4180(7) 0.6865(5) 0.0210(4) 0.0186(16) Uani d . . . 1 . .
H H15 0.331498 0.693444 0.028117 0.022 Uiso calc U . R 1 . .
C C16 0.4732(7) 0.6275(5) -0.0296(4) 0.0183(16) Uani d . . . 1 . .
C C17 0.6021(7) 0.6196(5) -0.0413(4) 0.0174(16) Uani d . . . 1 . .
C C18 0.6725(7) 0.6675(6) -0.0010(4) 0.0198(17) Uani d . . . 1 . .
C C19 0.6145(7) 0.7213(6) 0.0505(4) 0.0225(18) Uani d . . . 1 . .
C C20 0.6555(8) 0.5599(5) -0.0935(4) 0.0225(18) Uani d . . . 1 . .
H H20 0.741372 0.553798 -0.10279 0.027 Uiso calc U . R 1 . .
C C21 0.5885(7) 0.5126(5) -0.1294(4) 0.0148(15) Uani d . . . 1 . .
H H21 0.627886 0.473174 -0.163119 0.018 Uiso calc U . R 1 . .
C C22 0.4567(8) 0.5199(6) -0.1182(5) 0.0251(18) Uani d . . . 1 . .
H H22 0.409093 0.486189 -0.143922 0.03 Uiso calc U . R 1 . .
C C23 0.4033(8) 0.5776(6) -0.0686(5) 0.0248(18) Uani d . . . 1 . .
H H23 0.317121 0.583952 -0.060472 0.03 Uiso calc U . R 1 . .
C C24 0.8109(7) 0.6584(6) -0.0093(4) 0.0216(17) Uani d . . . 1 . .
H H24A 0.847158 0.594899 -0.004063 0.026 Uiso calc U . R 1 . .
H H24B 0.843208 0.686887 0.031087 0.026 Uiso calc U . R 1 . .
C C25 0.8181(6) 0.7865(5) -0.1004(4) 0.0126(14) Uani d . . . 1 . .
C C26 0.8696(7) 0.8274(5) -0.1615(4) 0.0157(15) Uani d . . . 1 . .
C C27 0.9524(6) 0.7770(5) -0.2033(4) 0.0129(14) Uani d . . . 1 . .
H H27 0.983782 0.803806 -0.245097 0.015 Uiso calc U . R 1 . .
C C28 0.9927(7) 0.6865(5) -0.1863(4) 0.0159(15) Uani d . . . 1 . .
C C29 0.9480(7) 0.6468(5) -0.1222(4) 0.0170(16) Uani d . . . 1 . .
C C30 0.8572(7) 0.6967(5) -0.0800(4) 0.0155(15) Uani d . . . 1 . .
C C31 1.0827(8) 0.6357(5) -0.2297(5) 0.0232(18) Uani d . . . 1 . .
H H31 1.110588 0.662626 -0.272603 0.028 Uiso calc U . R 1 . .
C C32 1.1293(9) 0.5497(6) -0.2108(5) 0.031(2) Uani d . . . 1 . .
H H32 1.185887 0.515788 -0.241275 0.037 Uiso calc U . R 1 . .
C C33 1.0914(8) 0.5113(5) -0.1441(5) 0.025(2) Uani d . . . 1 . .
H H33 1.132664 0.454443 -0.126952 0.031 Uiso calc U . R 1 . .
C C34 0.9990(7) 0.5534(5) -0.1051(4) 0.0230(19) Uani d . . . 1 . .
H H34 0.966322 0.522445 -0.0659 0.028 Uiso calc U . R 1 . .
C C35 0.8450(7) 0.9256(5) -0.1754(5) 0.0182(16) Uani d . . . 1 . .
C C36 0.8015(7) 0.1149(5) 0.2014(4) 0.0145(15) Uani d . . . 1 . .
H H36 0.871049 0.100757 0.233084 0.017 Uiso calc U . R 1 . .
C C37 0.8202(7) 0.1262(6) 0.1281(4) 0.0217(17) Uani d . . . 1 . .
H H37 0.901932 0.117769 0.11007 0.026 Uiso calc U . R 1 . .
C C38 0.7219(9) 0.1497(6) 0.0805(5) 0.031(2) Uani d . . . 1 . .
H H38 0.733527 0.159436 0.030017 0.037 Uiso calc U . R 1 . .
C C39 0.6016(7) 0.1586(6) 0.1112(4) 0.0209(17) Uani d . . . 1 . .
H H39 0.530245 0.173584 0.081089 0.025 Uiso calc U . R 1 . .
C C40 0.5900(7) 0.1452(5) 0.1847(4) 0.0149(15) Uani d . . . 1 . .
C C41 0.4634(6) 0.1479(5) 0.2176(4) 0.0115(14) Uani d . . . 1 . .
H H41A 0.403683 0.194005 0.190534 0.014 Uiso calc U . R 1 . .
H H41B 0.437196 0.090659 0.212045 0.014 Uiso calc U . R 1 . .
C C42 0.3721(7) 0.1195(5) 0.3354(4) 0.0156(15) Uani d . . . 1 . .
H H42A 0.353269 0.071656 0.306574 0.019 Uiso calc U . R 1 . .
H H42B 0.29401 0.161068 0.342072 0.019 Uiso calc U . R 1 . .
C C43 0.4227(7) 0.0806(5) 0.4088(4) 0.0165(16) Uani d . . . 1 . .
C C44 0.4309(7) 0.2654(5) 0.3070(4) 0.0152(15) Uani d . . . 1 . .
C C45 0.3027(7) 0.3085(5) 0.2762(5) 0.0233(18) Uani d . . . 1 . .
H H45A 0.28965 0.372079 0.281662 0.035 Uiso calc U . R 1 . .
H H45B 0.238811 0.283079 0.302468 0.035 Uiso calc U . R 1 . .
H H45C 0.298324 0.29753 0.224793 0.035 Uiso calc U . R 1 . .
C C46 0.4349(8) 0.2774(6) 0.3881(5) 0.0266(19) Uani d . . . 1 . .
H H46A 0.414737 0.340321 0.396553 0.04 Uiso calc U . R 1 . .
H H46B 0.51785 0.253288 0.407181 0.04 Uiso calc U . R 1 . .
H H46C 0.374816 0.246424 0.412706 0.04 Uiso calc U . R 1 . .
C C47 0.5278(7) 0.3108(5) 0.2703(5) 0.0226(18) Uani d . . . 1 . .
H H47A 0.515808 0.37222 0.283267 0.034 Uiso calc U . R 1 . .
H H47B 0.520068 0.309137 0.217721 0.034 Uiso calc U . R 1 . .
H H47C 0.61011 0.28041 0.286114 0.034 Uiso calc U . R 1 . .
C C48 0.8256(7) 0.1918(5) 0.3923(4) 0.0152(15) Uani d . . . 1 . .
C C49 0.8574(7) 0.2601(5) 0.4400(4) 0.0140(15) Uani d . . . 1 . .
C C50 0.7682(7) 0.3094(5) 0.4792(4) 0.0152(15) Uani d . . . 1 . .
H H50 0.684624 0.303439 0.472371 0.018 Uiso calc U . R 1 . .
C C51 0.7952(7) 0.3683(5) 0.5289(4) 0.0170(16) Uani d . . . 1 . .
C C52 0.9215(7) 0.3760(5) 0.5389(4) 0.0156(15) Uani d . . . 1 . .
C C53 1.0149(7) 0.3264(5) 0.4978(4) 0.0164(16) Uani d . . . 1 . .
C C54 0.9828(7) 0.2713(6) 0.4482(4) 0.0190(17) Uani d . . . 1 . .
C C55 0.7035(8) 0.4175(5) 0.5705(4) 0.0205(17) Uani d . . . 1 . .
H H55 0.61934 0.412658 0.564381 0.025 Uiso calc U . R 1 . .
C C56 0.7348(9) 0.4707(6) 0.6186(5) 0.027(2) Uani d . . . 1 . .
H H56 0.670656 0.501436 0.646449 0.032 Uiso calc U . R 1 . .
C C57 0.8521(8) 0.4843(5) 0.6307(5) 0.0233(18) Uani d . . . 1 . .
H H57 0.869187 0.524527 0.6644 0.028 Uiso calc U . R 1 . .
C C58 0.9491(8) 0.4343(5) 0.5894(4) 0.0191(17) Uani d . . . 1 . .
H H58 1.032259 0.441013 0.596529 0.023 Uiso calc U . R 1 . .
C C59 1.1482(7) 0.3352(6) 0.5055(4) 0.0228(18) Uani d . . . 1 . .
H H59A 1.153347 0.398482 0.498763 0.027 Uiso calc U . R 1 . .
H H59B 1.194777 0.305071 0.46578 0.027 Uiso calc U . R 1 . .
C C60 1.2130(6) 0.2990(5) 0.5766(4) 0.0127(14) Uani d . . . 1 . .
C C61 1.2152(6) 0.2123(5) 0.5996(4) 0.0115(14) Uani d . . . 1 . .
C C62 1.2873(7) 0.1715(5) 0.6614(4) 0.0138(15) Uani d . . . 1 . .
C C63 1.3460(7) 0.2231(5) 0.7014(4) 0.0122(14) Uani d . . . 1 . .
H H63 1.38958 0.197772 0.744041 0.015 Uiso calc U . R 1 . .
C C64 1.3437(7) 0.3129(5) 0.6812(4) 0.0149(15) Uani d . . . 1 . .
C C65 1.2798(7) 0.3508(5) 0.6173(4) 0.0164(15) Uani d . . . 1 . .
C C66 1.2891(8) 0.4391(6) 0.5962(5) 0.0252(19) Uani d . . . 1 . .
H H66 1.250083 0.465719 0.552582 0.03 Uiso calc U . R 1 . .
C C67 1.3526(8) 0.4868(5) 0.6370(5) 0.0210(17) Uani d . . . 1 . .
H H67 1.352915 0.546993 0.622955 0.025 Uiso calc U . R 1 . .
C C68 1.4185(8) 0.4475(5) 0.7002(5) 0.0265(19) Uani d . . . 1 . .
H H68 1.466022 0.4802 0.727109 0.032 Uiso calc U . R 1 . .
C C69 1.4126(8) 0.3620(5) 0.7218(4) 0.0199(17) Uani d . . . 1 . .
H H69 1.455163 0.335428 0.764442 0.024 Uiso calc U . R 1 . .
C C70 1.3094(7) 0.0747(5) 0.6772(5) 0.0170(16) Uani d . . . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Zn1 N3 . . 109.6(2) ?
O2 Zn1 O7 . 2_675 107.5(2) ?
N3 Zn1 O7 . 2_675 102.4(2) ?
O2 Zn1 O1 . . 91.5(2) ?
N3 Zn1 O1 . . 153.0(2) ?
O7 Zn1 O1 2_675 . 86.2(2) ?
O2 Zn1 N2 . . 106.8(2) ?
N3 Zn1 N2 . . 79.6(2) ?
O7 Zn1 N2 2_675 . 142.6(2) ?
O1 Zn1 N2 . . 78.3(2) ?
O2 Zn1 O6 . 2_675 163.8(2) ?
N3 Zn1 O6 . 2_675 79.6(2) ?
O7 Zn1 O6 2_675 2_675 56.8(2) ?
O1 Zn1 O6 . 2_675 84.2(2) ?
N2 Zn1 O6 . 2_675 87.62(19) ?
O9 Zn2 N6 . . 109.9(2) ?
O9 Zn2 O13 . 2_756 106.9(2) ?
N6 Zn2 O13 . 2_756 102.2(2) ?
O9 Zn2 O8 . . 91.4(2) ?
N6 Zn2 O8 . . 153.1(2) ?
O13 Zn2 O8 2_756 . 86.3(2) ?
O9 Zn2 N5 . . 107.4(2) ?
N6 Zn2 N5 . . 79.6(2) ?
O13 Zn2 N5 2_756 . 142.5(2) ?
O8 Zn2 N5 . . 78.4(2) ?
C8 O1 Zn1 . . 116.2(5) ?
C13 O2 Zn1 . . 124.7(5) ?
C19 O4 H4 . . 109.5 ?
C25 O5 H5 . . 109.5 ?
C35 O6 Zn1 . 2_675 81.9(5) ?
C35 O7 Zn1 . 2_675 98.4(5) ?
C43 O8 Zn2 . . 116.6(5) ?
C48 O9 Zn2 . . 124.1(5) ?
C54 O11 H11 . . 109.5 ?
C61 O12 H12 . . 109.5 ?
C70 O13 Zn2 . 2_756 99.7(5) ?
C8 N1 H1A . . 120.0 ?
C8 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C7 N2 C6 . . 112.3(6) ?
C7 N2 C9 . . 111.5(6) ?
C6 N2 C9 . . 112.6(5) ?
C7 N2 Zn1 . . 103.3(4) ?
C6 N2 Zn1 . . 101.4(4) ?
C9 N2 Zn1 . . 115.2(4) ?
C5 N3 C1 . . 118.1(6) ?
C5 N3 Zn1 . . 116.5(5) ?
C1 N3 Zn1 . . 125.1(5) ?
C43 N4 H4B . . 120.0 ?
C43 N4 H4C . . 120.0 ?
H4B N4 H4C . . 120.0 ?
C42 N5 C41 . . 111.9(5) ?
C42 N5 C44 . . 110.8(6) ?
C41 N5 C44 . . 112.5(5) ?
C42 N5 Zn2 . . 104.5(4) ?
C41 N5 Zn2 . . 102.1(4) ?
C44 N5 Zn2 . . 114.5(4) ?
C40 N6 C36 . . 118.8(6) ?
C40 N6 Zn2 . . 116.4(5) ?
C36 N6 Zn2 . . 124.7(5) ?
N3 C1 C2 . . 121.7(7) ?
N3 C1 H1 . . 119.2 ?
C2 C1 H1 . . 119.2 ?
C3 C2 C1 . . 120.5(8) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 117.6(8) ?
C2 C3 H3 . . 121.2 ?
C4 C3 H3 . . 121.2 ?
C5 C4 C3 . . 119.1(7) ?
C5 C4 H4A . . 120.4 ?
C3 C4 H4A . . 120.4 ?
N3 C5 C4 . . 123.0(7) ?
N3 C5 C6 . . 116.6(7) ?
C4 C5 C6 . . 120.3(7) ?
N2 C6 C5 . . 114.4(6) ?
N2 C6 H6A . . 108.7 ?
C5 C6 H6A . . 108.7 ?
N2 C6 H6B . . 108.7 ?
C5 C6 H6B . . 108.7 ?
H6A C6 H6B . . 107.6 ?
N2 C7 C8 . . 113.5(6) ?
N2 C7 H7A . . 108.9 ?
C8 C7 H7A . . 108.9 ?
N2 C7 H7B . . 108.9 ?
C8 C7 H7B . . 108.9 ?
H7A C7 H7B . . 107.7 ?
O1 C8 N1 . . 121.5(7) ?
O1 C8 C7 . . 120.8(7) ?
N1 C8 C7 . . 117.5(7) ?
C12 C9 N2 . . 109.1(6) ?
C12 C9 C11 . . 109.9(6) ?
N2 C9 C11 . . 108.6(6) ?
C12 C9 C10 . . 108.8(6) ?
N2 C9 C10 . . 111.5(6) ?
C11 C9 C10 . . 108.9(6) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O3 C13 O2 . . 123.5(7) ?
O3 C13 C14 . . 119.9(7) ?
O2 C13 C14 . . 116.6(7) ?
C15 C14 C19 . . 118.5(8) ?
C15 C14 C13 . . 120.4(7) ?
C19 C14 C13 . . 121.0(8) ?
C14 C15 C16 . . 122.2(7) ?
C14 C15 H15 . . 118.9 ?
C16 C15 H15 . . 118.9 ?
C15 C16 C23 . . 121.6(7) ?
C15 C16 C17 . . 118.4(8) ?
C23 C16 C17 . . 120.1(7) ?
C18 C17 C16 . . 120.1(7) ?
C18 C17 C20 . . 122.7(7) ?
C16 C17 C20 . . 117.2(8) ?
C19 C18 C17 . . 119.1(7) ?
C19 C18 C24 . . 118.9(8) ?
C17 C18 C24 . . 122.0(7) ?
O4 C19 C18 . . 119.1(7) ?
O4 C19 C14 . . 119.3(7) ?
C18 C19 C14 . . 121.6(8) ?
C21 C20 C17 . . 122.0(8) ?
C21 C20 H20 . . 119.0 ?
C17 C20 H20 . . 119.0 ?
C20 C21 C22 . . 121.5(7) ?
C20 C21 H21 . . 119.3 ?
C22 C21 H21 . . 119.3 ?
C23 C22 C21 . . 117.4(8) ?
C23 C22 H22 . . 121.3 ?
C21 C22 H22 . . 121.3 ?
C22 C23 C16 . . 121.8(8) ?
C22 C23 H23 . . 119.1 ?
C16 C23 H23 . . 119.1 ?
C18 C24 C30 . . 117.0(6) ?
C18 C24 H24A . . 108.1 ?
C30 C24 H24A . . 108.1 ?
C18 C24 H24B . . 108.1 ?
C30 C24 H24B . . 108.1 ?
H24A C24 H24B . . 107.3 ?
O5 C25 C30 . . 118.3(7) ?
O5 C25 C26 . . 120.6(7) ?
C30 C25 C26 . . 121.1(7) ?
C27 C26 C25 . . 119.1(7) ?
C27 C26 C35 . . 119.6(7) ?
C25 C26 C35 . . 120.9(7) ?
C26 C27 C28 . . 122.0(7) ?
C26 C27 H27 . . 119.0 ?
C28 C27 H27 . . 119.0 ?
C27 C28 C29 . . 118.9(7) ?
C27 C28 C31 . . 120.9(7) ?
C29 C28 C31 . . 120.2(7) ?
C30 C29 C28 . . 120.1(7) ?
C30 C29 C34 . . 123.5(7) ?
C28 C29 C34 . . 116.4(7) ?
C25 C30 C29 . . 118.5(7) ?
C25 C30 C24 . . 119.3(7) ?
C29 C30 C24 . . 121.9(7) ?
C32 C31 C28 . . 121.4(8) ?
C32 C31 H31 . . 119.3 ?
C28 C31 H31 . . 119.3 ?
C31 C32 C33 . . 118.7(8) ?
C31 C32 H32 . . 120.6 ?
C33 C32 H32 . . 120.6 ?
C34 C33 C32 . . 121.8(7) ?
C34 C33 H33 . . 119.1 ?
C32 C33 H33 . . 119.1 ?
C33 C34 C29 . . 120.7(7) ?
C33 C34 H34 . . 119.6 ?
C29 C34 H34 . . 119.6 ?
O6 C35 O7 . . 122.4(7) ?
O6 C35 C26 . . 119.1(7) ?
O7 C35 C26 . . 118.3(7) ?
N6 C36 C37 . . 121.7(7) ?
N6 C36 H36 . . 119.1 ?
C37 C36 H36 . . 119.1 ?
C38 C37 C36 . . 121.0(8) ?
C38 C37 H37 . . 119.5 ?
C36 C37 H37 . . 119.5 ?
C37 C38 C39 . . 116.4(8) ?
C37 C38 H38 . . 121.8 ?
C39 C38 H38 . . 121.8 ?
C40 C39 C38 . . 119.5(7) ?
C40 C39 H39 . . 120.3 ?
C38 C39 H39 . . 120.3 ?
N6 C40 C39 . . 122.6(7) ?
N6 C40 C41 . . 117.1(6) ?
C39 C40 C41 . . 120.1(6) ?
N5 C41 C40 . . 113.5(6) ?
N5 C41 H41A . . 108.9 ?
C40 C41 H41A . . 108.9 ?
N5 C41 H41B . . 108.9 ?
C40 C41 H41B . . 108.9 ?
H41A C41 H41B . . 107.7 ?
N5 C42 C43 . . 112.4(6) ?
N5 C42 H42A . . 109.1 ?
C43 C42 H42A . . 109.1 ?
N5 C42 H42B . . 109.1 ?
C43 C42 H42B . . 109.1 ?
H42A C42 H42B . . 107.9 ?
O8 C43 N4 . . 122.7(7) ?
O8 C43 C42 . . 120.6(6) ?
N4 C43 C42 . . 116.6(7) ?
C47 C44 C46 . . 108.7(7) ?
C47 C44 N5 . . 109.8(6) ?
C46 C44 N5 . . 108.5(6) ?
C47 C44 C45 . . 108.8(7) ?
C46 C44 C45 . . 109.5(6) ?
N5 C44 C45 . . 111.4(6) ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 H46A . . 109.5 ?
C44 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C44 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C44 C47 H47A . . 109.5 ?
C44 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C44 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
O10 C48 O9 . . 124.2(7) ?
O10 C48 C49 . . 119.4(7) ?
O9 C48 C49 . . 116.3(7) ?
C50 C49 C54 . . 118.7(7) ?
C50 C49 C48 . . 120.7(6) ?
C54 C49 C48 . . 120.5(7) ?
C49 C50 C51 . . 122.6(7) ?
C49 C50 H50 . . 118.7 ?
C51 C50 H50 . . 118.7 ?
C50 C51 C55 . . 122.6(7) ?
C50 C51 C52 . . 118.0(7) ?
C55 C51 C52 . . 119.4(7) ?
C58 C52 C53 . . 121.9(7) ?
C58 C52 C51 . . 118.1(7) ?
C53 C52 C51 . . 120.0(7) ?
C54 C53 C52 . . 119.6(7) ?
C54 C53 C59 . . 119.3(8) ?
C52 C53 C59 . . 121.1(7) ?
O11 C54 C53 . . 119.0(7) ?
O11 C54 C49 . . 120.0(7) ?
C53 C54 C49 . . 121.0(7) ?
C56 C55 C51 . . 120.1(8) ?
C56 C55 H55 . . 120.0 ?
C51 C55 H55 . . 120.0 ?
C55 C56 C57 . . 125.0(10) ?
C55 C56 H56 . . 117.5 ?
C57 C56 H56 . . 117.5 ?
C56 C57 C58 . . 116.6(8) ?
C56 C57 H57 . . 121.7 ?
C58 C57 H57 . . 121.7 ?
C52 C58 C57 . . 120.8(7) ?
C52 C58 H58 . . 119.6 ?
C57 C58 H58 . . 119.6 ?
C53 C59 C60 . . 116.9(6) ?
C53 C59 H59A . . 108.1 ?
C60 C59 H59A . . 108.1 ?
C53 C59 H59B . . 108.1 ?
C60 C59 H59B . . 108.1 ?
H59A C59 H59B . . 107.3 ?
C61 C60 C65 . . 118.8(7) ?
C61 C60 C59 . . 119.3(7) ?
C65 C60 C59 . . 121.6(7) ?
O12 C61 C60 . . 118.9(7) ?
O12 C61 C62 . . 119.1(6) ?
C60 C61 C62 . . 121.9(7) ?
C63 C62 C61 . . 118.3(7) ?
C63 C62 C70 . . 120.0(7) ?
C61 C62 C70 . . 121.4(7) ?
C62 C63 C64 . . 121.8(7) ?
C62 C63 H63 . . 119.1 ?
C64 C63 H63 . . 119.1 ?
C63 C64 C69 . . 119.5(7) ?
C63 C64 C65 . . 119.4(7) ?
C69 C64 C65 . . 120.9(7) ?
C64 C65 C66 . . 117.1(7) ?
C64 C65 C60 . . 119.6(7) ?
C66 C65 C60 . . 123.3(7) ?
C67 C66 C65 . . 121.6(7) ?
C67 C66 H66 . . 119.2 ?
C65 C66 H66 . . 119.2 ?
C66 C67 C68 . . 120.8(7) ?
C66 C67 H67 . . 119.6 ?
C68 C67 H67 . . 119.6 ?
C69 C68 C67 . . 119.1(7) ?
C69 C68 H68 . . 120.4 ?
C67 C68 H68 . . 120.4 ?
C68 C69 C64 . . 120.4(7) ?
C68 C69 H69 . . 119.8 ?
C64 C69 H69 . . 119.8 ?
O14 C70 O13 . . 121.0(7) ?
O14 C70 C62 . . 119.9(7) ?
O13 C70 C62 . . 118.9(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O2 . 1.977(5) ?
Zn1 N3 . 2.051(6) ?
Zn1 O7 2_675 2.100(6) ?
Zn1 O1 . 2.101(5) ?
Zn1 N2 . 2.303(6) ?
Zn1 O6 2_675 2.489(6) ?
Zn2 O9 . 1.967(5) ?
Zn2 N6 . 2.047(6) ?
Zn2 O13 2_756 2.072(5) ?
Zn2 O8 . 2.103(5) ?
Zn2 N5 . 2.290(6) ?
O1 C8 . 1.245(9) ?
O2 C13 . 1.275(9) ?
O3 C13 . 1.255(10) ?
O4 C19 . 1.354(11) ?
O4 H4 . 0.84 ?
O5 C25 . 1.350(9) ?
O5 H5 . 0.84 ?
O6 C35 . 1.235(10) ?
O7 C35 . 1.287(10) ?
O8 C43 . 1.246(9) ?
O9 C48 . 1.261(9) ?
O10 C48 . 1.243(10) ?
O11 C54 . 1.352(11) ?
O11 H11 . 0.84 ?
O12 C61 . 1.356(9) ?
O12 H12 . 0.84 ?
O13 C70 . 1.298(9) ?
O14 C70 . 1.236(10) ?
N1 C8 . 1.310(10) ?
N1 H1A . 0.88 ?
N1 H1B . 0.88 ?
N2 C7 . 1.469(9) ?
N2 C6 . 1.480(9) ?
N2 C9 . 1.531(9) ?
N3 C5 . 1.339(10) ?
N3 C1 . 1.347(10) ?
N4 C43 . 1.306(10) ?
N4 H4B . 0.88 ?
N4 H4C . 0.88 ?
N5 C42 . 1.473(9) ?
N5 C41 . 1.483(9) ?
N5 C44 . 1.539(9) ?
N6 C40 . 1.337(9) ?
N6 C36 . 1.348(9) ?
C1 C2 . 1.371(11) ?
C1 H1 . 0.95 ?
C2 C3 . 1.370(12) ?
C2 H2 . 0.95 ?
C3 C4 . 1.402(12) ?
C3 H3 . 0.95 ?
C4 C5 . 1.362(11) ?
C4 H4A . 0.95 ?
C5 C6 . 1.517(10) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.494(10) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C9 C12 . 1.527(11) ?
C9 C11 . 1.540(11) ?
C9 C10 . 1.541(10) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.503(11) ?
C14 C15 . 1.365(12) ?
C14 C19 . 1.418(11) ?
C15 C16 . 1.410(11) ?
C15 H15 . 0.95 ?
C16 C23 . 1.412(13) ?
C16 C17 . 1.420(11) ?
C17 C18 . 1.408(12) ?
C17 C20 . 1.433(11) ?
C18 C19 . 1.385(12) ?
C18 C24 . 1.514(10) ?
C20 C21 . 1.333(12) ?
C20 H20 . 0.95 ?
C21 C22 . 1.452(12) ?
C21 H21 . 0.95 ?
C22 C23 . 1.378(12) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
C24 C30 . 1.528(10) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C30 . 1.405(11) ?
C25 C26 . 1.428(11) ?
C26 C27 . 1.363(11) ?
C26 C35 . 1.499(11) ?
C27 C28 . 1.406(11) ?
C27 H27 . 0.95 ?
C28 C29 . 1.429(10) ?
C28 C31 . 1.430(11) ?
C29 C30 . 1.417(11) ?
C29 C34 . 1.467(11) ?
C31 C32 . 1.361(12) ?
C31 H31 . 0.95 ?
C32 C33 . 1.432(12) ?
C32 H32 . 0.95 ?
C33 C34 . 1.343(11) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C36 C37 . 1.379(11) ?
C36 H36 . 0.95 ?
C37 C38 . 1.379(11) ?
C37 H37 . 0.95 ?
C38 C39 . 1.429(13) ?
C38 H38 . 0.95 ?
C39 C40 . 1.373(11) ?
C39 H39 . 0.95 ?
C40 C41 . 1.516(10) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 C43 . 1.516(10) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C44 C47 . 1.516(11) ?
C44 C46 . 1.528(11) ?
C44 C45 . 1.543(10) ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 C49 . 1.506(11) ?
C49 C50 . 1.369(11) ?
C49 C54 . 1.431(10) ?
C50 C51 . 1.404(11) ?
C50 H50 . 0.95 ?
C51 C55 . 1.412(12) ?
C51 C52 . 1.431(11) ?
C52 C58 . 1.410(11) ?
C52 C53 . 1.420(12) ?
C53 C54 . 1.378(11) ?
C53 C59 . 1.507(10) ?
C55 C56 . 1.335(12) ?
C55 H55 . 0.95 ?
C56 C57 . 1.366(12) ?
C56 H56 . 0.95 ?
C57 C58 . 1.450(13) ?
C57 H57 . 0.95 ?
C58 H58 . 0.95 ?
C59 C60 . 1.524(10) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 C61 . 1.377(10) ?
C60 C65 . 1.427(10) ?
C61 C62 . 1.439(11) ?
C62 C63 . 1.364(10) ?
C62 C70 . 1.483(10) ?
C63 C64 . 1.412(10) ?
C63 H63 . 0.95 ?
C64 C69 . 1.413(10) ?
C64 C65 . 1.416(11) ?
C65 C66 . 1.418(11) ?
C66 C67 . 1.363(12) ?
C66 H66 . 0.95 ?
C67 C68 . 1.423(12) ?
C67 H67 . 0.95 ?
C68 C69 . 1.370(12) ?
C68 H68 . 0.95 ?
C69 H69 . 0.95 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N3 C1 C2 . . . . -0.5(11) ?
Zn1 N3 C1 C2 . . . . 173.7(6) ?
N3 C1 C2 C3 . . . . 0.9(14) ?
C1 C2 C3 C4 . . . . -0.1(15) ?
C2 C3 C4 C5 . . . . -1.2(14) ?
C1 N3 C5 C4 . . . . -0.8(12) ?
Zn1 N3 C5 C4 . . . . -175.5(7) ?
C1 N3 C5 C6 . . . . 175.7(7) ?
Zn1 N3 C5 C6 . . . . 1.0(9) ?
C3 C4 C5 N3 . . . . 1.6(14) ?
C3 C4 C5 C6 . . . . -174.7(8) ?
C7 N2 C6 C5 . . . . -144.6(6) ?
C9 N2 C6 C5 . . . . 88.7(7) ?
Zn1 N2 C6 C5 . . . . -34.9(6) ?
N3 C5 C6 N2 . . . . 26.5(10) ?
C4 C5 C6 N2 . . . . -157.0(7) ?
C6 N2 C7 C8 . . . . 137.6(7) ?
C9 N2 C7 C8 . . . . -95.0(7) ?
Zn1 N2 C7 C8 . . . . 29.2(7) ?
Zn1 O1 C8 N1 . . . . -180.0(7) ?
Zn1 O1 C8 C7 . . . . 4.6(10) ?
N2 C7 C8 O1 . . . . -25.8(11) ?
N2 C7 C8 N1 . . . . 158.6(8) ?
C7 N2 C9 C12 . . . . 174.4(6) ?
C6 N2 C9 C12 . . . . -58.4(8) ?
Zn1 N2 C9 C12 . . . . 57.1(7) ?
C7 N2 C9 C11 . . . . 54.6(8) ?
C6 N2 C9 C11 . . . . -178.2(6) ?
Zn1 N2 C9 C11 . . . . -62.7(7) ?
C7 N2 C9 C10 . . . . -65.4(8) ?
C6 N2 C9 C10 . . . . 61.8(8) ?
Zn1 N2 C9 C10 . . . . 177.3(5) ?
Zn1 O2 C13 O3 . . . . -5.5(10) ?
Zn1 O2 C13 C14 . . . . 177.0(5) ?
O3 C13 C14 C15 . . . . 174.3(7) ?
O2 C13 C14 C15 . . . . -8.1(10) ?
O3 C13 C14 C19 . . . . -9.9(11) ?
O2 C13 C14 C19 . . . . 167.7(7) ?
C19 C14 C15 C16 . . . . -1.8(11) ?
C13 C14 C15 C16 . . . . 174.0(7) ?
C14 C15 C16 C23 . . . . 178.8(7) ?
C14 C15 C16 C17 . . . . -1.7(11) ?
C15 C16 C17 C18 . . . . 2.4(10) ?
C23 C16 C17 C18 . . . . -178.2(7) ?
C15 C16 C17 C20 . . . . -179.4(7) ?
C23 C16 C17 C20 . . . . 0.1(10) ?
C16 C17 C18 C19 . . . . 0.6(11) ?
C20 C17 C18 C19 . . . . -177.5(7) ?
C16 C17 C18 C24 . . . . 177.5(7) ?
C20 C17 C18 C24 . . . . -0.7(11) ?
C17 C18 C19 O4 . . . . 175.9(8) ?
C24 C18 C19 O4 . . . . -1.1(12) ?
C17 C18 C19 C14 . . . . -4.4(12) ?
C24 C18 C19 C14 . . . . 178.7(7) ?
C15 C14 C19 O4 . . . . -175.2(8) ?
C13 C14 C19 O4 . . . . 9.0(12) ?
C15 C14 C19 C18 . . . . 5.0(12) ?
C13 C14 C19 C18 . . . . -170.8(7) ?
C18 C17 C20 C21 . . . . 177.5(7) ?
C16 C17 C20 C21 . . . . -0.7(11) ?
C17 C20 C21 C22 . . . . 0.8(11) ?
C20 C21 C22 C23 . . . . -0.2(11) ?
C21 C22 C23 C16 . . . . -0.5(12) ?
C15 C16 C23 C22 . . . . 179.9(8) ?
C17 C16 C23 C22 . . . . 0.5(12) ?
C19 C18 C24 C30 . . . . -112.8(9) ?
C17 C18 C24 C30 . . . . 70.4(10) ?
O5 C25 C26 C27 . . . . -176.9(6) ?
C30 C25 C26 C27 . . . . 4.3(11) ?
O5 C25 C26 C35 . . . . 10.0(10) ?
C30 C25 C26 C35 . . . . -168.9(7) ?
C25 C26 C27 C28 . . . . -2.8(11) ?
C35 C26 C27 C28 . . . . 170.4(7) ?
C26 C27 C28 C29 . . . . -1.8(11) ?
C26 C27 C28 C31 . . . . -177.9(8) ?
C27 C28 C29 C30 . . . . 5.0(11) ?
C31 C28 C29 C30 . . . . -178.9(7) ?
C27 C28 C29 C34 . . . . -176.4(7) ?
C31 C28 C29 C34 . . . . -0.3(11) ?
O5 C25 C30 C29 . . . . -179.9(6) ?
C26 C25 C30 C29 . . . . -1.1(11) ?
O5 C25 C30 C24 . . . . -6.0(10) ?
C26 C25 C30 C24 . . . . 172.8(7) ?
C28 C29 C30 C25 . . . . -3.5(11) ?
C34 C29 C30 C25 . . . . 178.0(7) ?
C28 C29 C30 C24 . . . . -177.2(7) ?
C34 C29 C30 C24 . . . . 4.3(12) ?
C18 C24 C30 C25 . . . . 57.5(10) ?
C18 C24 C30 C29 . . . . -128.9(8) ?
C27 C28 C31 C32 . . . . 175.0(9) ?
C29 C28 C31 C32 . . . . -1.1(13) ?
C28 C31 C32 C33 . . . . -3.2(15) ?
C31 C32 C33 C34 . . . . 9.6(15) ?
C32 C33 C34 C29 . . . . -11.2(15) ?
C30 C29 C34 C33 . . . . -175.1(9) ?
C28 C29 C34 C33 . . . . 6.4(13) ?
Zn1 O6 C35 O7 2_675 . . . 7.2(7) ?
Zn1 O6 C35 C26 2_675 . . . -167.4(7) ?
Zn1 O7 C35 O6 2_675 . . . -8.6(9) ?
Zn1 O7 C35 C26 2_675 . . . 166.1(6) ?
C27 C26 C35 O6 . . . . -12.2(11) ?
C25 C26 C35 O6 . . . . 160.9(7) ?
C27 C26 C35 O7 . . . . 173.0(7) ?
C25 C26 C35 O7 . . . . -13.9(11) ?
C40 N6 C36 C37 . . . . -1.6(11) ?
Zn2 N6 C36 C37 . . . . 173.8(6) ?
N6 C36 C37 C38 . . . . 2.2(13) ?
C36 C37 C38 C39 . . . . -1.9(14) ?
C37 C38 C39 C40 . . . . 1.1(13) ?
C36 N6 C40 C39 . . . . 0.9(11) ?
Zn2 N6 C40 C39 . . . . -174.9(6) ?
C36 N6 C40 C41 . . . . 176.0(6) ?
Zn2 N6 C40 C41 . . . . 0.2(8) ?
C38 C39 C40 N6 . . . . -0.6(13) ?
C38 C39 C40 C41 . . . . -175.6(8) ?
C42 N5 C41 C40 . . . . -145.9(6) ?
C44 N5 C41 C40 . . . . 88.6(7) ?
Zn2 N5 C41 C40 . . . . -34.6(6) ?
N6 C40 C41 N5 . . . . 26.5(9) ?
C39 C40 C41 N5 . . . . -158.2(7) ?
C41 N5 C42 C43 . . . . 138.5(6) ?
C44 N5 C42 C43 . . . . -95.0(7) ?
Zn2 N5 C42 C43 . . . . 28.8(7) ?
Zn2 O8 C43 N4 . . . . -177.6(7) ?
Zn2 O8 C43 C42 . . . . 5.3(9) ?
N5 C42 C43 O8 . . . . -25.6(10) ?
N5 C42 C43 N4 . . . . 157.1(8) ?
C42 N5 C44 C47 . . . . 175.4(6) ?
C41 N5 C44 C47 . . . . -58.4(7) ?
Zn2 N5 C44 C47 . . . . 57.5(7) ?
C42 N5 C44 C46 . . . . 56.7(7) ?
C41 N5 C44 C46 . . . . -177.2(6) ?
Zn2 N5 C44 C46 . . . . -61.2(7) ?
C42 N5 C44 C45 . . . . -63.9(8) ?
C41 N5 C44 C45 . . . . 62.2(8) ?
Zn2 N5 C44 C45 . . . . 178.2(5) ?
Zn2 O9 C48 O10 . . . . -5.0(10) ?
Zn2 O9 C48 C49 . . . . 176.3(4) ?
O10 C48 C49 C50 . . . . 174.0(7) ?
O9 C48 C49 C50 . . . . -7.2(10) ?
O10 C48 C49 C54 . . . . -9.3(10) ?
O9 C48 C49 C54 . . . . 169.5(7) ?
C54 C49 C50 C51 . . . . -2.3(11) ?
C48 C49 C50 C51 . . . . 174.5(7) ?
C49 C50 C51 C55 . . . . -178.4(7) ?
C49 C50 C51 C52 . . . . -0.4(11) ?
C50 C51 C52 C58 . . . . -179.3(7) ?
C55 C51 C52 C58 . . . . -1.3(10) ?
C50 C51 C52 C53 . . . . 1.5(10) ?
C55 C51 C52 C53 . . . . 179.5(7) ?
C58 C52 C53 C54 . . . . -178.9(7) ?
C51 C52 C53 C54 . . . . 0.3(10) ?
C58 C52 C53 C59 . . . . -1.0(11) ?
C51 C52 C53 C59 . . . . 178.2(7) ?
C52 C53 C54 O11 . . . . 177.4(7) ?
C59 C53 C54 O11 . . . . -0.5(11) ?
C52 C53 C54 C49 . . . . -3.1(11) ?
C59 C53 C54 C49 . . . . 179.0(7) ?
C50 C49 C54 O11 . . . . -176.4(7) ?
C48 C49 C54 O11 . . . . 6.8(11) ?
C50 C49 C54 C53 . . . . 4.1(11) ?
C48 C49 C54 C53 . . . . -172.7(7) ?
C50 C51 C55 C56 . . . . 178.1(7) ?
C52 C51 C55 C56 . . . . 0.1(11) ?
C51 C55 C56 C57 . . . . 1.7(13) ?
C55 C56 C57 C58 . . . . -2.2(12) ?
C53 C52 C58 C57 . . . . 179.9(7) ?
C51 C52 C58 C57 . . . . 0.7(10) ?
C56 C57 C58 C52 . . . . 0.9(11) ?
C54 C53 C59 C60 . . . . -112.8(9) ?
C52 C53 C59 C60 . . . . 69.3(10) ?
C53 C59 C60 C61 . . . . 55.9(11) ?
C53 C59 C60 C65 . . . . -129.1(8) ?
C65 C60 C61 O12 . . . . -179.5(6) ?
C59 C60 C61 O12 . . . . -4.4(10) ?
C65 C60 C61 C62 . . . . -2.8(10) ?
C59 C60 C61 C62 . . . . 172.3(7) ?
O12 C61 C62 C63 . . . . -177.6(6) ?
C60 C61 C62 C63 . . . . 5.7(10) ?
O12 C61 C62 C70 . . . . 9.1(10) ?
C60 C61 C62 C70 . . . . -167.6(7) ?
C61 C62 C63 C64 . . . . -3.9(11) ?
C70 C62 C63 C64 . . . . 169.5(7) ?
C62 C63 C64 C69 . . . . -175.9(7) ?
C62 C63 C64 C65 . . . . -0.6(11) ?
C63 C64 C65 C66 . . . . -174.8(7) ?
C69 C64 C65 C66 . . . . 0.4(12) ?
C63 C64 C65 C60 . . . . 3.6(11) ?
C69 C64 C65 C60 . . . . 178.8(7) ?
C61 C60 C65 C64 . . . . -1.9(11) ?
C59 C60 C65 C64 . . . . -176.8(7) ?
C61 C60 C65 C66 . . . . 176.4(8) ?
C59 C60 C65 C66 . . . . 1.4(12) ?
C64 C65 C66 C67 . . . . -2.5(13) ?
C60 C65 C66 C67 . . . . 179.2(8) ?
C65 C66 C67 C68 . . . . 3.9(14) ?
C66 C67 C68 C69 . . . . -3.1(14) ?
C67 C68 C69 C64 . . . . 1.1(14) ?
C63 C64 C69 C68 . . . . 175.4(8) ?
C65 C64 C69 C68 . . . . 0.2(13) ?
Zn2 O13 C70 O14 2_756 . . . -11.2(9) ?
Zn2 O13 C70 C62 2_756 . . . 163.9(6) ?
C63 C62 C70 O14 . . . . -11.4(11) ?
C61 C62 C70 O14 . . . . 161.8(7) ?
C63 C62 C70 O13 . . . . 173.4(7) ?
C61 C62 C70 O13 . . . . -13.4(11) ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 50.2 2.4 ?
2 0.500 0.000 0.000 52.1 5.6 ?
