#------------------------------------------------------------------------------
#$Date: 2021-07-08 08:16:13 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022399.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022399
loop_
_publ_author_name
'Perić, Berislav'
'Kokan, Zoran'
'Kirin, Srećko I.'
_publ_section_title
;
 Induction of Λ-helicity in a zinc complex with an alanine-appended
 aminopyridine ligand
;
_journal_coeditor_code           EF3020
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621006471
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_iupac          '[Zn (C19 H19 N3 O6)3] (N O3)2, 3C2 H3 N'
_chemical_formula_moiety         'C57 H57 N9 O18 Zn 2+, 2(N O3 -), 3(C2 H3 N)'
_chemical_formula_sum            'C63 H66 N14 O24 Zn'
_chemical_formula_weight         1468.66
_chemical_name_systematic
;Tris[dimethyl
5-({1-[(pyridin-2-yl-κN)carbamoyl-κO]ethyl}carbamoyl)benzene-1,3-dicarboxylate]zinc(II) dinitrate acetonitrile trisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.524(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5897(2)
_cell_length_b                   22.8595(5)
_cell_length_c                   14.3102(3)
_cell_measurement_reflns_used    8319
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      74.4630
_cell_measurement_theta_min      3.6400
_cell_volume                     3460.78(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      136(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Agilent Xcalibur Nova diffractometer with a Ruby detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19332
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.536
_diffrn_reflns_theta_min         3.091
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.661
_refine_ls_abs_structure_details
;
Flack x determined using 3017 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         10880
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0538
_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)+(0.0770P)²+1.8689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                10178
_reflns_number_total             10880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ef3020sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022399
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.74871(5) 0.12080(3) 0.09775(4) 0.02888(16) Uani d 1 . .
N N11 0.6173(4) 0.1615(2) 0.0009(3) 0.0303(8) Uani d 1 . .
C C11 0.6131(5) 0.1429(3) -0.0882(4) 0.0409(12) Uani d 1 . .
H H11 0.673085 0.115735 -0.105695 0.049 Uiso calc 1 . .
C C21 0.5252(5) 0.1617(3) -0.1548(4) 0.0458(14) Uani d 1 . .
H H21 0.526615 0.148033 -0.215989 0.055 Uiso calc 1 . .
C C31 0.4339(5) 0.2017(3) -0.1292(4) 0.0433(13) Uani d 1 . .
H H31 0.371745 0.214330 -0.172481 0.052 Uiso calc 1 . .
C C41 0.4371(5) 0.2223(3) -0.0387(4) 0.0388(12) Uani d 1 . .
H H41 0.378411 0.249726 -0.020141 0.047 Uiso calc 1 . .
C C51 0.5308(4) 0.2010(2) 0.0250(3) 0.0303(10) Uani d 1 . .
N N21 0.5299(4) 0.2225(2) 0.1159(3) 0.0337(9) Uani d 1 . .
H H21N 0.466(6) 0.247(3) 0.128(5) 0.034(16) Uiso d 1 . .
C C61 0.6249(5) 0.2236(2) 0.1824(4) 0.0311(10) Uani d 1 . .
O O11 0.7272(3) 0.19862(17) 0.1774(2) 0.0314(7) Uani d 1 . .
C C71 0.5968(6) 0.2640(3) 0.2637(4) 0.0421(13) Uani d 1 . .
H H71 0.505143 0.265541 0.270354 0.051 Uiso calc 1 . .
C C711 0.6437(12) 0.3244(3) 0.2413(5) 0.077(3) Uani d 1 . .
H H71A 0.619146 0.351274 0.288844 0.116 Uiso calc 1 . .
H H71B 0.607624 0.336675 0.181769 0.116 Uiso calc 1 . .
H H71C 0.734157 0.323895 0.239125 0.116 Uiso calc 1 . .
N N31 0.6566(5) 0.2436(2) 0.3511(3) 0.0349(9) Uani d 1 . .
H H31N 0.690(7) 0.269(4) 0.371(6) 0.05(2) Uiso d 1 . .
C C81 0.6312(5) 0.1899(3) 0.3814(4) 0.0342(11) Uani d 1 . .
O O21 0.5713(4) 0.1548(2) 0.3324(3) 0.0404(9) Uani d 1 . .
C C91 0.6750(5) 0.1737(3) 0.4800(4) 0.0331(10) Uani d 1 . .
C C101 0.6844(4) 0.1144(3) 0.5010(4) 0.0368(11) Uani d 1 . .
H H101 0.668083 0.086648 0.454588 0.044 Uiso calc 1 . .
C C111 0.7185(5) 0.0968(3) 0.5921(4) 0.0382(11) Uani d 1 . .
C C121 0.7434(5) 0.1384(3) 0.6610(4) 0.0374(12) Uani d 1 . .
H H121 0.768670 0.126605 0.721108 0.045 Uiso calc 1 . .
C C131 0.7311(5) 0.1973(3) 0.6411(4) 0.0350(11) Uani d 1 . .
C C141 0.6965(4) 0.2153(3) 0.5498(4) 0.0329(10) Uani d 1 . .
H H141 0.687922 0.254923 0.536038 0.039 Uiso calc 1 . .
C C151 0.7246(6) 0.0342(3) 0.6187(5) 0.0496(15) Uani d 1 . .
O O31 0.7556(6) 0.0165(3) 0.6956(4) 0.0679(15) Uani d 1 . .
O O41 0.6941(5) -0.0006(2) 0.5467(4) 0.0603(13) Uani d 1 . .
C C161 0.6901(10) -0.0630(4) 0.5648(8) 0.079(3) Uani d 1 . .
H H16A 0.774790 -0.077824 0.572175 0.118 Uiso calc 1 . .
H H16B 0.646867 -0.082354 0.513191 0.118 Uiso calc 1 . .
H H16C 0.646165 -0.070016 0.620929 0.118 Uiso calc 1 . .
C C181 0.7532(5) 0.2412(3) 0.7173(4) 0.0415(13) Uani d 1 . .
O O51 0.8087(5) 0.2285(3) 0.7925(3) 0.0582(12) Uani d 1 . .
O O61 0.7078(5) 0.2932(2) 0.6982(3) 0.0482(10) Uani d 1 . .
C C191 0.7222(10) 0.3364(5) 0.7724(6) 0.072(2) Uani d 1 . .
H H19A 0.686051 0.321622 0.827980 0.108 Uiso calc 1 . .
H H19B 0.679651 0.371854 0.753342 0.108 Uiso calc 1 . .
H H19C 0.810354 0.344376 0.784755 0.108 Uiso calc 1 . .
N N12 0.7595(4) 0.0383(2) 0.0230(3) 0.0318(9) Uani d 1 . .
C C12 0.8619(5) 0.0300(3) -0.0278(4) 0.0412(12) Uani d 1 . .
H H12 0.924334 0.058616 -0.026015 0.049 Uiso calc 1 . .
C C22 0.8788(6) -0.0188(3) -0.0826(5) 0.0489(15) Uani d 1 . .
H H22 0.950566 -0.022780 -0.117200 0.059 Uiso calc 1 . .
C C32 0.7860(6) -0.0622(3) -0.0849(4) 0.0451(13) Uani d 1 . .
H H32 0.794067 -0.095238 -0.122012 0.054 Uiso calc 1 . .
C C42 0.6825(5) -0.0552(3) -0.0314(4) 0.0390(12) Uani d 1 . .
H H42 0.620554 -0.084059 -0.030499 0.047 Uiso calc 1 . .
C C52 0.6712(4) -0.0043(2) 0.0218(3) 0.0307(10) Uani d 1 . .
N N22 0.5612(4) 0.0013(2) 0.0718(3) 0.0310(9) Uani d 1 . .
H H22N 0.505(6) -0.033(3) 0.064(5) 0.034(16) Uiso d 1 . .
C C62 0.5324(4) 0.0412(2) 0.1374(3) 0.0283(9) Uani d 1 . .
O O12 0.6017(3) 0.08215(17) 0.1641(3) 0.0322(7) Uani d 1 . .
C C72 0.4022(4) 0.0358(2) 0.1767(3) 0.0301(10) Uani d 1 . .
H H72 0.375777 -0.005243 0.176186 0.036 Uiso calc 1 . .
C C712 0.3100(5) 0.0720(3) 0.1148(4) 0.0433(13) Uani d 1 . .
H H71D 0.226067 0.067783 0.136759 0.065 Uiso calc 1 . .
H H71E 0.311711 0.058349 0.051430 0.065 Uiso calc 1 . .
H H71F 0.334280 0.112405 0.117483 0.065 Uiso calc 1 . .
N N32 0.4087(4) 0.0577(2) 0.2721(3) 0.0292(8) Uani d 1 . .
H H32N 0.444(5) 0.091(3) 0.286(4) 0.018(12) Uiso d 1 . .
C C82 0.3515(5) 0.0287(2) 0.3405(3) 0.0312(10) Uani d 1 . .
O O22 0.2924(4) -0.01705(19) 0.3275(3) 0.0401(9) Uani d 1 . .
C C92 0.3603(4) 0.0569(2) 0.4350(3) 0.0294(10) Uani d 1 . .
C C102 0.3602(4) 0.1171(3) 0.4463(3) 0.0298(9) Uani d 1 . .
H H102 0.356898 0.141446 0.394190 0.036 Uiso calc 1 . .
C C112 0.3649(4) 0.1413(2) 0.5365(4) 0.0309(10) Uani d 1 . .
C C122 0.3688(4) 0.1048(2) 0.6144(3) 0.0327(11) Uani d 1 . .
H H122 0.370773 0.120786 0.674142 0.039 Uiso calc 1 . .
C C132 0.3698(5) 0.0448(3) 0.6030(4) 0.0338(11) Uani d 1 . .
C C142 0.3645(5) 0.0206(2) 0.5137(4) 0.0317(10) Uani d 1 . .
H H142 0.363771 -0.019839 0.506419 0.038 Uiso calc 1 . .
C C152 0.3689(5) 0.2051(3) 0.5527(4) 0.0351(11) Uani d 1 . .
O O32 0.3798(4) 0.2276(2) 0.6295(3) 0.0470(10) Uani d 1 . .
O O42 0.3619(5) 0.2356(2) 0.4727(3) 0.0507(11) Uani d 1 . .
C C162 0.3677(9) 0.2981(3) 0.4822(5) 0.0626(19) Uani d 1 . .
H H16D 0.297945 0.311404 0.517143 0.094 Uiso calc 1 . .
H H16E 0.363427 0.315788 0.421255 0.094 Uiso calc 1 . .
H H16F 0.445672 0.308889 0.514393 0.094 Uiso calc 1 . .
C C182 0.3763(6) 0.0041(3) 0.6846(4) 0.0408(12) Uani d 1 . .
O O52 0.3863(7) -0.0474(2) 0.6800(4) 0.0712(17) Uani d 1 . .
O O62 0.3680(5) 0.0329(2) 0.7653(3) 0.0508(11) Uani d 1 . .
C C192 0.3694(9) -0.0025(4) 0.8485(4) 0.066(2) Uani d 1 . .
H H19D 0.299223 -0.029119 0.844972 0.099 Uiso calc 1 . .
H H19E 0.362886 0.022260 0.902272 0.099 Uiso calc 1 . .
H H19F 0.446929 -0.024233 0.853777 0.099 Uiso calc 1 . .
N N13 0.8839(4) 0.0971(2) 0.2055(3) 0.0301(8) Uani d 1 . .
C C13 0.8494(5) 0.0566(3) 0.2679(4) 0.0370(11) Uani d 1 . .
H H13 0.771316 0.038439 0.258277 0.044 Uiso calc 1 . .
C C23 0.9235(5) 0.0408(3) 0.3452(4) 0.0388(12) Uani d 1 . .
H H23 0.896517 0.012518 0.386472 0.047 Uiso calc 1 . .
C C33 1.0400(5) 0.0683(3) 0.3600(4) 0.0382(12) Uani d 1 . .
H H33 1.092694 0.058340 0.411197 0.046 Uiso calc 1 . .
C C43 1.0759(4) 0.1103(3) 0.2977(4) 0.0342(11) Uani d 1 . .
H H43 1.153110 0.129334 0.306697 0.041 Uiso calc 1 . .
C C53 0.9956(4) 0.1241(3) 0.2210(3) 0.0287(9) Uani d 1 . .
N N23 1.0358(4) 0.1675(2) 0.1599(3) 0.0309(9) Uani d 1 . .
H H23N 1.097(6) 0.183(3) 0.178(4) 0.022(14) Uiso d 1 . .
C C63 0.9920(4) 0.1806(2) 0.0721(3) 0.0298(10) Uani d 1 . .
O O13 0.8994(3) 0.15749(19) 0.0319(2) 0.0347(8) Uani d 1 . .
C C73 1.0637(5) 0.2292(3) 0.0245(4) 0.0361(11) Uani d 1 . .
H H73 1.150952 0.230660 0.050105 0.043 Uiso calc 1 . .
C C713 0.9981(9) 0.2870(3) 0.0429(5) 0.0606(19) Uani d 1 . .
H H71G 1.042835 0.318220 0.014044 0.091 Uiso calc 1 . .
H H71H 0.997070 0.293640 0.109064 0.091 Uiso calc 1 . .
H H71I 0.912869 0.285596 0.017096 0.091 Uiso calc 1 . .
N N33 1.0632(4) 0.2175(2) -0.0763(3) 0.0367(10) Uani d 1 . .
H H33N 1.026(13) 0.245(8) -0.115(10) 0.13(5) Uiso d 1 . .
C C83 1.1061(5) 0.1655(3) -0.1035(4) 0.0342(10) Uani d 1 . .
O O23 1.1546(4) 0.1303(2) -0.0487(3) 0.0446(10) Uani d 1 . .
C C93 1.0900(5) 0.1517(3) -0.2068(4) 0.0333(11) Uani d 1 . .
C C103 1.0804(5) 0.0930(3) -0.2299(4) 0.0368(12) Uani d 1 . .
H H103 1.089737 0.064811 -0.183324 0.044 Uiso calc 1 . .
C C113 1.0567(5) 0.0760(3) -0.3226(4) 0.0365(11) Uani d 1 . .
C C123 1.0445(4) 0.1187(3) -0.3913(3) 0.0363(10) Uani d 1 . .
H H123 1.027472 0.107742 -0.453167 0.044 Uiso calc 1 . .
C C133 1.0575(5) 0.1777(3) -0.3687(4) 0.0373(12) Uani d 1 . .
C C143 1.0797(4) 0.1942(3) -0.2758(4) 0.0349(11) Uani d 1 . .
H H143 1.087559 0.233598 -0.260087 0.042 Uiso calc 1 . .
C C153 1.0421(6) 0.0138(3) -0.3487(4) 0.0438(13) Uani d 1 . .
O O33 1.0154(5) -0.0034(2) -0.4271(3) 0.0555(12) Uani d 1 . .
O O43 1.0640(4) -0.0221(2) -0.2746(3) 0.0471(10) Uani d 1 . .
C C163 1.0498(9) -0.0834(4) -0.2907(6) 0.0627(19) Uani d 1 . .
H H16G 0.964631 -0.091457 -0.312744 0.094 Uiso calc 1 . .
H H16H 1.067752 -0.104196 -0.233390 0.094 Uiso calc 1 . .
H H16I 1.107344 -0.095698 -0.336790 0.094 Uiso calc 1 . .
C C183 1.0489(5) 0.2246(3) -0.4408(4) 0.0406(13) Uani d 1 . .
O O53 1.0657(5) 0.2753(2) -0.4255(4) 0.0586(12) Uani d 1 . .
O O63 1.0209(5) 0.2026(2) -0.5265(3) 0.0512(11) Uani d 1 . .
C C193 1.0115(9) 0.2443(4) -0.6028(5) 0.064(2) Uani d 1 . .
H H19G 0.972116 0.279486 -0.581925 0.096 Uiso calc 1 . .
H H19H 0.961515 0.227815 -0.653870 0.096 Uiso calc 1 . .
H H19I 1.094509 0.253139 -0.623128 0.096 Uiso calc 1 . .
N N14 0.2542(4) 0.2835(2) 0.2067(4) 0.0388(10) Uani d 1 . .
O O14 0.2557(4) 0.2296(2) 0.2216(4) 0.0505(11) Uani d 1 . .
O O24 0.3283(4) 0.3041(2) 0.1483(4) 0.0532(11) Uani d 1 . .
O O34 0.1833(6) 0.3166(3) 0.2466(5) 0.081(2) Uani d 1 . .
N N15 0.3466(5) -0.1176(3) 0.0067(4) 0.0484(13) Uani d 1 . .
O O15 0.3525(5) -0.0676(2) 0.0414(4) 0.0590(13) Uani d 1 . .
O O25 0.4418(7) -0.1482(3) 0.0040(5) 0.0773(17) Uani d 1 . .
O O35 0.2434(7) -0.1343(4) -0.0260(6) 0.100(3) Uani d 1 . .
N N16 0.7679(7) 0.3456(3) 0.4726(5) 0.0627(16) Uani d 1 . .
C C16 0.8357(7) 0.3690(3) 0.5245(4) 0.0462(13) Uani d 1 . .
C C26 0.9231(7) 0.3995(3) 0.5882(5) 0.0497(14) Uani d 1 . .
H H26A 0.988302 0.417414 0.553510 0.075 Uiso calc 1 . .
H H26B 0.960377 0.372202 0.632341 0.075 Uiso calc 1 . .
H H26C 0.878504 0.429109 0.621088 0.075 Uiso calc 1 . .
N N17 1.0742(11) 0.3678(9) 0.8306(7) 0.150(7) Uani d 1 . .
C C17 1.0102(9) 0.4064(7) 0.8423(6) 0.089(4) Uani d 1 . .
C C27 0.9280(8) 0.4552(5) 0.8581(6) 0.072(2) Uani d 1 . .
H H27A 0.879773 0.464069 0.801488 0.108 Uiso calc 1 . .
H H27B 0.977798 0.488689 0.876810 0.108 Uiso calc 1 . .
H H27C 0.871687 0.445564 0.906540 0.108 Uiso calc 1 . .
N N18 0.3658(9) 0.4510(4) 0.6973(8) 0.091(3) Uani d 1 . .
C C18 0.3738(9) 0.4055(5) 0.7285(7) 0.073(2) Uani d 1 . .
C C28 0.3794(12) 0.3481(5) 0.7731(9) 0.095(3) Uani d 1 . .
H H28A 0.420242 0.351432 0.834049 0.142 Uiso calc 1 . .
H H28B 0.426419 0.321693 0.735643 0.142 Uiso calc 1 . .
H H28C 0.295218 0.333329 0.778774 0.142 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O12 Zn O13 . . 178.36(17) ?
O12 Zn N13 . . 93.15(15) ?
O13 Zn N13 . . 85.72(15) ?
O12 Zn O11 . . 90.60(15) ?
O13 Zn O11 . . 90.47(15) ?
N13 Zn O11 . . 84.80(16) ?
O12 Zn N11 . . 90.11(15) ?
O13 Zn N11 . . 91.23(15) ?
N13 Zn N11 . . 168.71(18) ?
O11 Zn N11 . . 84.36(16) ?
O12 Zn N12 . . 84.93(16) ?
O13 Zn N12 . . 93.99(16) ?
N13 Zn N12 . . 95.02(17) ?
O11 Zn N12 . . 175.52(16) ?
N11 Zn N12 . . 96.03(17) ?
C11 N11 C51 . . 117.6(4) ?
C11 N11 Zn . . 118.2(4) ?
C51 N11 Zn . . 123.9(3) ?
N11 C11 C21 . . 123.6(6) ?
N11 C11 H11 . . 118.2 ?
C21 C11 H11 . . 118.2 ?
C11 C21 C31 . . 118.7(5) ?
C11 C21 H21 . . 120.6 ?
C31 C21 H21 . . 120.6 ?
C41 C31 C21 . . 119.0(5) ?
C41 C31 H31 . . 120.5 ?
C21 C31 H31 . . 120.5 ?
C31 C41 C51 . . 118.7(5) ?
C31 C41 H41 . . 120.7 ?
C51 C41 H41 . . 120.7 ?
N11 C51 N21 . . 120.8(4) ?
N11 C51 C41 . . 122.4(5) ?
N21 C51 C41 . . 116.8(5) ?
C61 N21 C51 . . 128.9(5) ?
C61 N21 H21N . . 113(4) ?
C51 N21 H21N . . 116(4) ?
O11 C61 N21 . . 125.5(5) ?
O11 C61 C71 . . 121.8(5) ?
N21 C61 C71 . . 112.5(5) ?
C61 O11 Zn . . 122.3(3) ?
N31 C71 C711 . . 109.9(5) ?
N31 C71 C61 . . 111.7(5) ?
C711 C71 C61 . . 108.4(6) ?
N31 C71 H71 . . 108.9 ?
C711 C71 H71 . . 108.9 ?
C61 C71 H71 . . 108.9 ?
C71 C711 H71A . . 109.5 ?
C71 C711 H71B . . 109.5 ?
H71A C711 H71B . . 109.5 ?
C71 C711 H71C . . 109.5 ?
H71A C711 H71C . . 109.5 ?
H71B C711 H71C . . 109.5 ?
C81 N31 C71 . . 119.2(5) ?
C81 N31 H31N . . 135(6) ?
C71 N31 H31N . . 105(6) ?
O21 C81 N31 . . 121.7(5) ?
O21 C81 C91 . . 120.2(5) ?
N31 C81 C91 . . 118.1(5) ?
C141 C91 C101 . . 120.2(5) ?
C141 C91 C81 . . 122.4(5) ?
C101 C91 C81 . . 117.2(5) ?
C91 C101 C111 . . 119.8(6) ?
C91 C101 H101 . . 120.1 ?
C111 C101 H101 . . 120.1 ?
C121 C111 C101 . . 119.8(6) ?
C121 C111 C151 . . 118.4(6) ?
C101 C111 C151 . . 121.7(6) ?
C131 C121 C111 . . 120.6(5) ?
C131 C121 H121 . . 119.7 ?
C111 C121 H121 . . 119.7 ?
C121 C131 C141 . . 119.8(5) ?
C121 C131 C181 . . 119.6(5) ?
C141 C131 C181 . . 120.6(6) ?
C91 C141 C131 . . 119.7(5) ?
C91 C141 H141 . . 120.1 ?
C131 C141 H141 . . 120.1 ?
O31 C151 O41 . . 123.6(7) ?
O31 C151 C111 . . 124.5(7) ?
O41 C151 C111 . . 111.8(6) ?
C151 O41 C161 . . 117.2(7) ?
O41 C161 H16A . . 109.5 ?
O41 C161 H16B . . 109.5 ?
H16A C161 H16B . . 109.5 ?
O41 C161 H16C . . 109.5 ?
H16A C161 H16C . . 109.5 ?
H16B C161 H16C . . 109.5 ?
O51 C181 O61 . . 123.4(6) ?
O51 C181 C131 . . 122.1(6) ?
O61 C181 C131 . . 114.5(5) ?
C181 O61 C191 . . 116.1(6) ?
O61 C191 H19A . . 109.5 ?
O61 C191 H19B . . 109.5 ?
H19A C191 H19B . . 109.5 ?
O61 C191 H19C . . 109.5 ?
H19A C191 H19C . . 109.5 ?
H19B C191 H19C . . 109.5 ?
C12 N12 C52 . . 117.7(5) ?
C12 N12 Zn . . 116.7(4) ?
C52 N12 Zn . . 125.6(3) ?
N12 C12 C22 . . 123.3(6) ?
N12 C12 H12 . . 118.4 ?
C22 C12 H12 . . 118.4 ?
C12 C22 C32 . . 118.6(5) ?
C12 C22 H22 . . 120.7 ?
C32 C22 H22 . . 120.7 ?
C42 C32 C22 . . 118.9(6) ?
C42 C32 H32 . . 120.5 ?
C22 C32 H32 . . 120.5 ?
C32 C42 C52 . . 119.2(5) ?
C32 C42 H42 . . 120.4 ?
C52 C42 H42 . . 120.4 ?
N12 C52 C42 . . 122.2(5) ?
N12 C52 N22 . . 121.2(5) ?
C42 C52 N22 . . 116.6(5) ?
C62 N22 C52 . . 129.5(4) ?
C62 N22 H22N . . 118(4) ?
C52 N22 H22N . . 112(4) ?
O12 C62 N22 . . 125.0(4) ?
O12 C62 C72 . . 118.8(4) ?
N22 C62 C72 . . 116.1(4) ?
C62 O12 Zn . . 129.2(3) ?
N32 C72 C62 . . 108.3(4) ?
N32 C72 C712 . . 111.2(4) ?
C62 C72 C712 . . 108.0(4) ?
N32 C72 H72 . . 109.8 ?
C62 C72 H72 . . 109.8 ?
C712 C72 H72 . . 109.8 ?
C72 C712 H71D . . 109.5 ?
C72 C712 H71E . . 109.5 ?
H71D C712 H71E . . 109.5 ?
C72 C712 H71F . . 109.5 ?
H71D C712 H71F . . 109.5 ?
H71E C712 H71F . . 109.5 ?
C82 N32 C72 . . 120.6(4) ?
C82 N32 H32N . . 118(4) ?
C72 N32 H32N . . 122(4) ?
O22 C82 N32 . . 123.4(5) ?
O22 C82 C92 . . 121.0(5) ?
N32 C82 C92 . . 115.5(5) ?
C102 C92 C142 . . 119.7(5) ?
C102 C92 C82 . . 122.2(5) ?
C142 C92 C82 . . 118.0(5) ?
C92 C102 C112 . . 119.9(5) ?
C92 C102 H102 . . 120.1 ?
C112 C102 H102 . . 120.1 ?
C122 C112 C102 . . 119.9(5) ?
C122 C112 C152 . . 117.9(5) ?
C102 C112 C152 . . 122.2(5) ?
C132 C122 C112 . . 120.1(5) ?
C132 C122 H122 . . 119.9 ?
C112 C122 H122 . . 119.9 ?
C122 C132 C142 . . 120.2(5) ?
C122 C132 C182 . . 121.9(5) ?
C142 C132 C182 . . 117.9(5) ?
C132 C142 C92 . . 120.1(5) ?
C132 C142 H142 . . 120.0 ?
C92 C142 H142 . . 120.0 ?
O32 C152 O42 . . 123.5(6) ?
O32 C152 C112 . . 124.1(5) ?
O42 C152 C112 . . 112.4(5) ?
C152 O42 C162 . . 115.9(5) ?
O42 C162 H16D . . 109.5 ?
O42 C162 H16E . . 109.5 ?
H16D C162 H16E . . 109.5 ?
O42 C162 H16F . . 109.5 ?
H16D C162 H16F . . 109.5 ?
H16E C162 H16F . . 109.5 ?
O52 C182 O62 . . 123.3(6) ?
O52 C182 C132 . . 125.3(6) ?
O62 C182 C132 . . 111.4(5) ?
C182 O62 C192 . . 116.0(6) ?
O62 C192 H19D . . 109.5 ?
O62 C192 H19E . . 109.5 ?
H19D C192 H19E . . 109.5 ?
O62 C192 H19F . . 109.5 ?
H19D C192 H19F . . 109.5 ?
H19E C192 H19F . . 109.5 ?
C53 N13 C13 . . 118.0(4) ?
C53 N13 Zn . . 124.2(3) ?
C13 N13 Zn . . 117.5(3) ?
N13 C13 C23 . . 123.4(5) ?
N13 C13 H13 . . 118.3 ?
C23 C13 H13 . . 118.3 ?
C13 C23 C33 . . 118.3(5) ?
C13 C23 H23 . . 120.8 ?
C33 C23 H23 . . 120.8 ?
C43 C33 C23 . . 119.0(5) ?
C43 C33 H33 . . 120.5 ?
C23 C33 H33 . . 120.5 ?
C33 C43 C53 . . 119.4(5) ?
C33 C43 H43 . . 120.3 ?
C53 C43 H43 . . 120.3 ?
N13 C53 C43 . . 121.8(5) ?
N13 C53 N23 . . 120.8(4) ?
C43 C53 N23 . . 117.4(4) ?
C63 N23 C53 . . 129.4(4) ?
C63 N23 H23N . . 117(5) ?
C53 N23 H23N . . 113(5) ?
O13 C63 N23 . . 124.9(5) ?
O13 C63 C73 . . 120.3(4) ?
N23 C63 C73 . . 114.8(4) ?
C63 O13 Zn . . 125.1(3) ?
N33 C73 C713 . . 110.3(5) ?
N33 C73 C63 . . 109.1(5) ?
C713 C73 C63 . . 108.4(5) ?
N33 C73 H73 . . 109.7 ?
C713 C73 H73 . . 109.7 ?
C63 C73 H73 . . 109.7 ?
C73 C713 H71G . . 109.5 ?
C73 C713 H71H . . 109.5 ?
H71G C713 H71H . . 109.5 ?
C73 C713 H71I . . 109.5 ?
H71G C713 H71I . . 109.5 ?
H71H C713 H71I . . 109.5 ?
C83 N33 C73 . . 117.6(5) ?
C83 N33 H33N . . 126(10) ?
C73 N33 H33N . . 117(10) ?
O23 C83 N33 . . 122.5(5) ?
O23 C83 C93 . . 121.1(5) ?
N33 C83 C93 . . 116.4(5) ?
C103 C93 C143 . . 120.4(5) ?
C103 C93 C83 . . 116.0(5) ?
C143 C93 C83 . . 123.5(5) ?
C93 C103 C113 . . 120.5(5) ?
C93 C103 H103 . . 119.8 ?
C113 C103 H103 . . 119.8 ?
C123 C113 C103 . . 119.0(6) ?
C123 C113 C153 . . 119.5(5) ?
C103 C113 C153 . . 121.5(5) ?
C113 C123 C133 . . 120.8(5) ?
C113 C123 H123 . . 119.6 ?
C133 C123 H123 . . 119.6 ?
C143 C133 C123 . . 119.7(5) ?
C143 C133 C183 . . 117.9(6) ?
C123 C133 C183 . . 122.3(5) ?
C93 C143 C133 . . 119.6(6) ?
C93 C143 H143 . . 120.2 ?
C133 C143 H143 . . 120.2 ?
O33 C153 O43 . . 123.6(7) ?
O33 C153 C113 . . 124.4(6) ?
O43 C153 C113 . . 111.9(5) ?
C153 O43 C163 . . 117.1(6) ?
O43 C163 H16G . . 109.5 ?
O43 C163 H16H . . 109.5 ?
H16G C163 H16H . . 109.5 ?
O43 C163 H16I . . 109.5 ?
H16G C163 H16I . . 109.5 ?
H16H C163 H16I . . 109.5 ?
O53 C183 O63 . . 123.9(6) ?
O53 C183 C133 . . 124.7(6) ?
O63 C183 C133 . . 111.4(6) ?
C183 O63 C193 . . 116.4(6) ?
O63 C193 H19G . . 109.5 ?
O63 C193 H19H . . 109.5 ?
H19G C193 H19H . . 109.5 ?
O63 C193 H19I . . 109.5 ?
H19G C193 H19I . . 109.5 ?
H19H C193 H19I . . 109.5 ?
O34 N14 O14 . . 122.2(6) ?
O34 N14 O24 . . 119.3(6) ?
O14 N14 O24 . . 118.5(5) ?
O25 N15 O35 . . 121.9(7) ?
O25 N15 O15 . . 120.5(6) ?
O35 N15 O15 . . 117.6(7) ?
N16 C16 C26 . . 178.4(8) ?
C16 C26 H26A . . 109.5 ?
C16 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C16 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N17 C17 C27 . . 179.4(13) ?
C17 C27 H27A . . 109.5 ?
C17 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C17 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N18 C18 C28 . . 176.6(12) ?
C18 C28 H28A . . 109.5 ?
C18 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C18 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
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
Zn O12 . 2.058(3) ?
Zn O13 . 2.066(4) ?
Zn N13 . 2.128(4) ?
Zn O11 . 2.130(4) ?
Zn N11 . 2.134(4) ?
Zn N12 . 2.174(5) ?
N11 C11 . 1.342(7) ?
N11 C51 . 1.343(7) ?
C11 C21 . 1.373(8) ?
C11 H11 . 0.9300 ?
C21 C31 . 1.391(10) ?
C21 H21 . 0.9300 ?
C31 C41 . 1.377(9) ?
C31 H31 . 0.9300 ?
C41 C51 . 1.405(7) ?
C41 H41 . 0.9300 ?
C51 N21 . 1.391(7) ?
N21 C61 . 1.353(7) ?
N21 H21N . 0.90(7) ?
C61 O11 . 1.229(7) ?
C61 C71 . 1.525(8) ?
C71 N31 . 1.454(7) ?
C71 C711 . 1.508(11) ?
C71 H71 . 0.9800 ?
C711 H71A . 0.9600 ?
C711 H71B . 0.9600 ?
C711 H71C . 0.9600 ?
N31 C81 . 1.333(8) ?
N31 H31N . 0.74(9) ?
C81 O21 . 1.224(7) ?
C81 C91 . 1.513(7) ?
C91 C141 . 1.391(8) ?
C91 C101 . 1.391(9) ?
C101 C111 . 1.397(8) ?
C101 H101 . 0.9300 ?
C111 C121 . 1.388(9) ?
C111 C151 . 1.481(10) ?
C121 C131 . 1.381(9) ?
C121 H121 . 0.9300 ?
C131 C141 . 1.403(8) ?
C131 C181 . 1.492(8) ?
C141 H141 . 0.9300 ?
C151 O31 . 1.204(9) ?
C151 O41 . 1.330(9) ?
O41 C161 . 1.451(10) ?
C161 H16A . 0.9600 ?
C161 H16B . 0.9600 ?
C161 H16C . 0.9600 ?
C181 O51 . 1.237(8) ?
C181 O61 . 1.308(9) ?
O61 C191 . 1.453(9) ?
C191 H19A . 0.9600 ?
C191 H19B . 0.9600 ?
C191 H19C . 0.9600 ?
N12 C12 . 1.346(7) ?
N12 C52 . 1.349(7) ?
C12 C22 . 1.380(9) ?
C12 H12 . 0.9300 ?
C22 C32 . 1.395(10) ?
C22 H22 . 0.9300 ?
C32 C42 . 1.374(8) ?
C32 H32 . 0.9300 ?
C42 C52 . 1.398(8) ?
C42 H42 . 0.9300 ?
C52 N22 . 1.400(6) ?
N22 C62 . 1.353(7) ?
N22 H22N . 0.98(7) ?
C62 O12 . 1.240(6) ?
C62 C72 . 1.516(6) ?
C72 N32 . 1.453(6) ?
C72 C712 . 1.531(7) ?
C72 H72 . 0.9800 ?
C712 H71D . 0.9600 ?
C712 H71E . 0.9600 ?
C712 H71F . 0.9600 ?
N32 C82 . 1.349(7) ?
N32 H32N . 0.87(6) ?
C82 O22 . 1.228(7) ?
C82 C92 . 1.498(7) ?
C92 C102 . 1.385(8) ?
C92 C142 . 1.399(7) ?
C102 C112 . 1.403(7) ?
C102 H102 . 0.9300 ?
C112 C122 . 1.391(7) ?
C112 C152 . 1.477(8) ?
C122 C132 . 1.380(8) ?
C122 H122 . 0.9300 ?
C132 C142 . 1.391(8) ?
C132 C182 . 1.494(8) ?
C142 H142 . 0.9300 ?
C152 O32 . 1.215(7) ?
C152 O42 . 1.339(7) ?
O42 C162 . 1.436(9) ?
C162 H16D . 0.9600 ?
C162 H16E . 0.9600 ?
C162 H16F . 0.9600 ?
C182 O52 . 1.183(9) ?
C182 O62 . 1.335(8) ?
O62 C192 . 1.440(8) ?
C192 H19D . 0.9600 ?
C192 H19E . 0.9600 ?
C192 H19F . 0.9600 ?
N13 C53 . 1.343(6) ?
N13 C13 . 1.348(7) ?
C13 C23 . 1.376(8) ?
C13 H13 . 0.9300 ?
C23 C33 . 1.391(8) ?
C23 H23 . 0.9300 ?
C33 C43 . 1.375(8) ?
C33 H33 . 0.9300 ?
C43 C53 . 1.396(7) ?
C43 H43 . 0.9300 ?
C53 N23 . 1.401(7) ?
N23 C63 . 1.352(6) ?
N23 H23N . 0.77(7) ?
C63 O13 . 1.234(6) ?
C63 C73 . 1.524(7) ?
C73 N33 . 1.466(7) ?
C73 C713 . 1.521(9) ?
C73 H73 . 0.9800 ?
C713 H71G . 0.9600 ?
C713 H71H . 0.9600 ?
C713 H71I . 0.9600 ?
N33 C83 . 1.337(8) ?
N33 H33N . 0.92(16) ?
C83 O23 . 1.220(7) ?
C83 C93 . 1.513(7) ?
C93 C103 . 1.384(8) ?
C93 C143 . 1.386(8) ?
C103 C113 . 1.394(8) ?
C103 H103 . 0.9300 ?
C113 C123 . 1.388(8) ?
C113 C153 . 1.476(10) ?
C123 C133 . 1.393(10) ?
C123 H123 . 0.9300 ?
C133 C143 . 1.393(8) ?
C133 C183 . 1.490(8) ?
C143 H143 . 0.9300 ?
C153 O33 . 1.211(8) ?
C153 O43 . 1.353(8) ?
O43 C163 . 1.426(10) ?
C163 H16G . 0.9600 ?
C163 H16H . 0.9600 ?
C163 H16I . 0.9600 ?
C183 O53 . 1.189(9) ?
C183 O63 . 1.346(8) ?
O63 C193 . 1.449(8) ?
C193 H19G . 0.9600 ?
C193 H19H . 0.9600 ?
C193 H19I . 0.9600 ?
N14 O34 . 1.225(8) ?
N14 O14 . 1.252(7) ?
N14 O24 . 1.262(7) ?
N15 O25 . 1.228(9) ?
N15 O35 . 1.230(8) ?
N15 O15 . 1.248(8) ?
N16 C16 . 1.141(9) ?
C16 C26 . 1.450(9) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
N17 C17 . 1.130(19) ?
C17 C27 . 1.440(17) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
N18 C18 . 1.133(14) ?
C18 C28 . 1.459(17) ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N32 H32N O21 . 0.87(6) 2.07(6) 2.916(6) 163(5) no
N33 H33N O51 1_554 0.92(16) 2.63(13) 3.227(7) 123(12) no
N21 H21N O14 . 0.90(7) 2.68(7) 3.336(7) 131(6) no
N21 H21N O24 . 0.90(7) 1.99(7) 2.888(7) 176(7) no
N23 H23N O14 1_655 0.77(7) 2.06(7) 2.835(6) 176(6) no
N22 H22N O15 . 0.98(7) 1.82(7) 2.733(6) 154(6) no
N31 H31N N16 . 0.74(9) 2.39(9) 3.110(8) 165(8) no
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
C51 N11 C11 C21 . . . . -0.5(9) ?
Zn N11 C11 C21 . . . . 173.8(5) ?
N11 C11 C21 C31 . . . . -0.9(10) ?
C11 C21 C31 C41 . . . . 1.9(10) ?
C21 C31 C41 C51 . . . . -1.5(9) ?
C11 N11 C51 N21 . . . . -179.6(5) ?
Zn N11 C51 N21 . . . . 6.4(7) ?
C11 N11 C51 C41 . . . . 0.9(8) ?
Zn N11 C51 C41 . . . . -173.1(4) ?
C31 C41 C51 N11 . . . . 0.1(9) ?
C31 C41 C51 N21 . . . . -179.4(5) ?
N11 C51 N21 C61 . . . . 21.5(9) ?
C41 C51 N21 C61 . . . . -159.0(6) ?
C51 N21 C61 O11 . . . . -9.6(10) ?
C51 N21 C61 C71 . . . . 165.7(6) ?
N21 C61 O11 Zn . . . . -28.1(7) ?
C71 C61 O11 Zn . . . . 157.0(4) ?
O11 C61 C71 N31 . . . . -35.0(8) ?
N21 C61 C71 N31 . . . . 149.5(5) ?
O11 C61 C71 C711 . . . . 86.3(8) ?
N21 C61 C71 C711 . . . . -89.2(7) ?
C711 C71 N31 C81 . . . . -177.5(7) ?
C61 C71 N31 C81 . . . . -57.1(7) ?
C71 N31 C81 O21 . . . . 9.1(8) ?
C71 N31 C81 C91 . . . . -169.1(5) ?
O21 C81 C91 C141 . . . . -153.8(5) ?
N31 C81 C91 C141 . . . . 24.5(7) ?
O21 C81 C91 C101 . . . . 21.5(7) ?
N31 C81 C91 C101 . . . . -160.3(5) ?
C141 C91 C101 C111 . . . . -1.5(7) ?
C81 C91 C101 C111 . . . . -176.9(4) ?
C91 C101 C111 C121 . . . . -0.3(7) ?
C91 C101 C111 C151 . . . . 177.4(5) ?
C101 C111 C121 C131 . . . . 2.0(8) ?
C151 C111 C121 C131 . . . . -175.8(5) ?
C111 C121 C131 C141 . . . . -1.8(8) ?
C111 C121 C131 C181 . . . . 177.5(5) ?
C101 C91 C141 C131 . . . . 1.8(7) ?
C81 C91 C141 C131 . . . . 176.9(5) ?
C121 C131 C141 C91 . . . . -0.1(7) ?
C181 C131 C141 C91 . . . . -179.3(5) ?
C121 C111 C151 O31 . . . . -3.7(10) ?
C101 C111 C151 O31 . . . . 178.5(7) ?
C121 C111 C151 O41 . . . . 177.7(5) ?
C101 C111 C151 O41 . . . . -0.1(8) ?
O31 C151 O41 C161 . . . . 4.4(12) ?
C111 C151 O41 C161 . . . . -176.9(7) ?
C121 C131 C181 O51 . . . . 16.3(8) ?
C141 C131 C181 O51 . . . . -164.5(6) ?
C121 C131 C181 O61 . . . . -162.8(5) ?
C141 C131 C181 O61 . . . . 16.4(7) ?
O51 C181 O61 C191 . . . . -1.9(9) ?
C131 C181 O61 C191 . . . . 177.2(6) ?
C52 N12 C12 C22 . . . . 1.8(9) ?
Zn N12 C12 C22 . . . . -176.7(5) ?
N12 C12 C22 C32 . . . . -0.6(11) ?
C12 C22 C32 C42 . . . . -1.2(10) ?
C22 C32 C42 C52 . . . . 1.8(10) ?
C12 N12 C52 C42 . . . . -1.2(8) ?
Zn N12 C52 C42 . . . . 177.2(4) ?
C12 N12 C52 N22 . . . . -179.1(5) ?
Zn N12 C52 N22 . . . . -0.7(7) ?
C32 C42 C52 N12 . . . . -0.6(9) ?
C32 C42 C52 N22 . . . . 177.4(5) ?
N12 C52 N22 C62 . . . . -11.6(8) ?
C42 C52 N22 C62 . . . . 170.4(5) ?
C52 N22 C62 O12 . . . . 1.6(9) ?
C52 N22 C62 C72 . . . . 178.6(5) ?
N22 C62 O12 Zn . . . . 21.1(8) ?
C72 C62 O12 Zn . . . . -155.8(3) ?
O12 C62 C72 N32 . . . . -32.2(7) ?
N22 C62 C72 N32 . . . . 150.6(5) ?
O12 C62 C72 C712 . . . . 88.3(6) ?
N22 C62 C72 C712 . . . . -88.9(6) ?
C62 C72 N32 C82 . . . . -136.6(5) ?
C712 C72 N32 C82 . . . . 104.8(6) ?
C72 N32 C82 O22 . . . . 0.5(8) ?
C72 N32 C82 C92 . . . . -177.5(4) ?
O22 C82 C92 C102 . . . . -143.8(5) ?
N32 C82 C92 C102 . . . . 34.3(7) ?
O22 C82 C92 C142 . . . . 34.0(7) ?
N32 C82 C92 C142 . . . . -147.9(5) ?
C142 C92 C102 C112 . . . . 0.4(7) ?
C82 C92 C102 C112 . . . . 178.1(4) ?
C92 C102 C112 C122 . . . . -0.5(7) ?
C92 C102 C112 C152 . . . . 178.1(4) ?
C102 C112 C122 C132 . . . . 0.9(7) ?
C152 C112 C122 C132 . . . . -177.8(5) ?
C112 C122 C132 C142 . . . . -1.2(7) ?
C112 C122 C132 C182 . . . . 178.8(5) ?
C122 C132 C142 C92 . . . . 1.1(7) ?
C182 C132 C142 C92 . . . . -179.0(5) ?
C102 C92 C142 C132 . . . . -0.7(7) ?
C82 C92 C142 C132 . . . . -178.5(4) ?
C122 C112 C152 O32 . . . . 2.7(8) ?
C102 C112 C152 O32 . . . . -175.9(5) ?
C122 C112 C152 O42 . . . . -178.7(5) ?
C102 C112 C152 O42 . . . . 2.7(7) ?
O32 C152 O42 C162 . . . . -0.2(9) ?
C112 C152 O42 C162 . . . . -178.8(6) ?
C122 C132 C182 O52 . . . . -174.4(7) ?
C142 C132 C182 O52 . . . . 5.6(10) ?
C122 C132 C182 O62 . . . . 6.3(8) ?
C142 C132 C182 O62 . . . . -173.7(5) ?
O52 C182 O62 C192 . . . . -1.2(10) ?
C132 C182 O62 C192 . . . . 178.1(6) ?
C53 N13 C13 C23 . . . . -1.4(8) ?
Zn N13 C13 C23 . . . . -174.6(5) ?
N13 C13 C23 C33 . . . . 0.4(9) ?
C13 C23 C33 C43 . . . . 0.6(9) ?
C23 C33 C43 C53 . . . . -0.5(8) ?
C13 N13 C53 C43 . . . . 1.4(8) ?
Zn N13 C53 C43 . . . . 174.1(4) ?
C13 N13 C53 N23 . . . . -178.6(5) ?
Zn N13 C53 N23 . . . . -5.9(7) ?
C33 C43 C53 N13 . . . . -0.5(8) ?
C33 C43 C53 N23 . . . . 179.5(5) ?
N13 C53 N23 C63 . . . . -15.6(8) ?
C43 C53 N23 C63 . . . . 164.4(5) ?
C53 N23 C63 O13 . . . . 5.1(9) ?
C53 N23 C63 C73 . . . . -177.1(5) ?
N23 C63 O13 Zn . . . . 26.4(7) ?
C73 C63 O13 Zn . . . . -151.3(4) ?
O13 C63 C73 N33 . . . . -34.9(7) ?
N23 C63 C73 N33 . . . . 147.2(5) ?
O13 C63 C73 C713 . . . . 85.3(7) ?
N23 C63 C73 C713 . . . . -92.6(6) ?
C713 C73 N33 C83 . . . . -173.4(5) ?
C63 C73 N33 C83 . . . . -54.4(6) ?
C73 N33 C83 O23 . . . . -6.4(8) ?
C73 N33 C83 C93 . . . . 172.9(4) ?
O23 C83 C93 C103 . . . . 26.8(7) ?
N33 C83 C93 C103 . . . . -152.5(5) ?
O23 C83 C93 C143 . . . . -155.9(5) ?
N33 C83 C93 C143 . . . . 24.7(7) ?
C143 C93 C103 C113 . . . . -1.7(8) ?
C83 C93 C103 C113 . . . . 175.6(4) ?
C93 C103 C113 C123 . . . . 0.7(8) ?
C93 C103 C113 C153 . . . . -178.1(5) ?
C103 C113 C123 C133 . . . . 1.0(7) ?
C153 C113 C123 C133 . . . . 179.8(5) ?
C113 C123 C133 C143 . . . . -1.7(7) ?
C113 C123 C133 C183 . . . . 178.1(5) ?
C103 C93 C143 C133 . . . . 1.0(7) ?
C83 C93 C143 C133 . . . . -176.1(4) ?
C123 C133 C143 C93 . . . . 0.7(7) ?
C183 C133 C143 C93 . . . . -179.1(4) ?
C123 C113 C153 O33 . . . . -2.7(9) ?
C103 C113 C153 O33 . . . . 176.2(6) ?
C123 C113 C153 O43 . . . . 176.5(5) ?
C103 C113 C153 O43 . . . . -4.7(7) ?
O33 C153 O43 C163 . . . . -2.4(9) ?
C113 C153 O43 C163 . . . . 178.5(6) ?
C143 C133 C183 O53 . . . . 3.9(8) ?
C123 C133 C183 O53 . . . . -175.9(6) ?
C143 C133 C183 O63 . . . . -176.9(5) ?
C123 C133 C183 O63 . . . . 3.3(7) ?
O53 C183 O63 C193 . . . . -0.1(9) ?
C133 C183 O63 C193 . . . . -179.3(5) ?

_cod_database_fobs_code 2022399
