#------------------------------------------------------------------------------
#$Date: 2020-08-22 08:11:40 +0300 (Sat, 22 Aug 2020) $
#$Revision: 255585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022241.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_2022241
loop_
_publ_author_name
'Abu Ali, Hijazi'
'Darawsheh, Mohanad'
_publ_section_title
;
 Combining valproate and bipyridyl ligands to construct a 0D core-shell
 Zn₅(μ₃-OH)₂ cluster and a 2D layered coordination network with a
 [Zn₃(μ₃-OH)]₂ SBU
;
_journal_coeditor_code           VP3007
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620011262
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Zn6 (C8 H15 O2)10 (O H)2 (C10 H8 N2)2], 2C3 H7 N O'
_chemical_formula_moiety         'C100 H168 N4 O22 Zn6, 2(C3 H7 N O)'
_chemical_formula_sum            'C106 H182 N6 O24 Zn6'
_chemical_formula_weight         2316.78
_chemical_name_systematic
'Poly[[bis(μ-4,4'-bipyridine)di-μ₃-hydroxido-octakis(μ-2-propylpentanoato)bis(2-propylpentanoato)hexazinc(II)] dimethylformamide disolvate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 106.6310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3595(10)
_cell_length_b                   24.8498(16)
_cell_length_c                   16.6739(11)
_cell_measurement_reflns_used    7049
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.28
_cell_volume                     6097.9(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2009)
;
_computing_publication_material
;
SHELXTL (Bruker, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66104
_diffrn_reflns_theta_full        26.730
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.076
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.7252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.05'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         12885
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+3.5493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                10464
_reflns_number_total             12885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vp3007sup1.cif
_cod_data_source_block           Hijazi21L
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022241
_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   0.725
_shelx_estimated_absorpt_t_max   0.847
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 Zn1 0.49446(2) 0.06827(2) 0.34665(2) 0.02219(8) Uani d 1 . .
Zn Zn2 0.33675(2) 0.06936(2) 0.46095(2) 0.02535(8) Uani d 1 . .
Zn Zn3 0.35349(2) 0.17315(2) 0.35789(2) 0.02164(8) Uani d 1 . .
O O1 0.43151(11) 0.10110(6) 0.41954(10) 0.0219(3) Uani d 1 . .
H H1 0.4709(16) 0.1203(10) 0.4544(15) 0.033 Uiso d 1 . .
O O2 0.62730(12) 0.06450(7) 0.39007(12) 0.0323(4) Uani d 1 . .
O O3 0.62053(11) -0.00342(7) 0.47303(10) 0.0259(4) Uani d 1 . .
O O4 0.23491(12) 0.04968(7) 0.36450(12) 0.0360(4) Uani d 1 . .
O O5 0.22780(12) 0.13459(7) 0.32050(12) 0.0324(4) Uani d 1 . .
O O6 0.29647(14) 0.11719(7) 0.53500(12) 0.0384(5) Uani d 1 . .
O O7 0.33355(12) 0.19176(7) 0.47769(11) 0.0307(4) Uani d 1 . .
O O8 0.48133(12) 0.10365(7) 0.23972(11) 0.0317(4) Uani d 1 . .
O O9 0.36175(12) 0.15478(7) 0.23808(11) 0.0324(4) Uani d 1 . .
O O10 0.47048(11) 0.21617(7) 0.38915(10) 0.0261(4) Uani d 1 . .
O O11 0.54874(12) 0.17252(7) 0.50430(11) 0.0299(4) Uani d 1 . .
N N1 0.44059(13) -0.00607(8) 0.31050(13) 0.0242(4) Uani d 1 . .
N N2 0.21858(14) -0.25453(8) 0.18640(13) 0.0252(4) Uani d 1 . .
C C1 0.43034(17) -0.04202(10) 0.36716(15) 0.0264(5) Uani d 1 . .
H H1A 0.451569 -0.032880 0.424813 0.032 Uiso calc 1 . .
C C2 0.39049(16) -0.09147(10) 0.34547(15) 0.0247(5) Uani d 1 . .
H H2A 0.385002 -0.115874 0.387614 0.030 Uiso calc 1 . .
C C3 0.35835(16) -0.10550(9) 0.26171(15) 0.0239(5) Uani d 1 . .
C C4 0.37037(19) -0.06867(10) 0.20274(16) 0.0309(6) Uani d 1 . .
H H4A 0.350589 -0.077026 0.144744 0.037 Uiso calc 1 . .
C C5 0.41137(18) -0.01992(10) 0.22965(16) 0.0297(6) Uani d 1 . .
H H5A 0.419197 0.004926 0.188966 0.036 Uiso calc 1 . .
C C6 0.31094(16) -0.15779(9) 0.23570(15) 0.0242(5) Uani d 1 . .
C C7 0.32773(17) -0.20243(10) 0.28803(16) 0.0283(6) Uani d 1 . .
H H7A 0.370961 -0.200574 0.341651 0.034 Uiso calc 1 . .
C C8 0.28081(17) -0.24947(10) 0.26113(16) 0.0285(6) Uani d 1 . .
H H8A 0.293165 -0.279801 0.297314 0.034 Uiso calc 1 . .
C C9 0.20265(18) -0.21149(10) 0.13689(16) 0.0312(6) Uani d 1 . .
H H9A 0.158382 -0.214285 0.083965 0.037 Uiso calc 1 . .
C C10 0.24715(19) -0.16283(10) 0.15839(16) 0.0321(6) Uani d 1 . .
H H10A 0.234054 -0.133326 0.120599 0.039 Uiso calc 1 . .
C C11 0.66538(17) 0.02862(10) 0.44138(16) 0.0282(5) Uani d 1 . .
C C12 0.76755(18) 0.02307(12) 0.4610(2) 0.0425(8) Uani d 1 . .
H H12A 0.789762 0.000796 0.512798 0.051 Uiso calc 1 . .
C C13 0.7859(2) -0.00773(13) 0.3884(2) 0.0528(9) Uani d 1 . .
H H13A 0.740822 -0.037116 0.371754 0.063 Uiso calc 1 . .
H H13B 0.776535 0.016943 0.340030 0.063 Uiso calc 1 . .
C C14 0.8805(3) -0.03180(18) 0.4070(3) 0.0876(14) Uani d 1 . .
H H14A 0.926115 -0.002570 0.421631 0.105 Uiso calc 1 . .
H H14B 0.891000 -0.056089 0.455930 0.105 Uiso calc 1 . .
C C15 0.8930(3) -0.0626(2) 0.3341(4) 0.118(2) Uani d 1 . .
H H15A 0.954623 -0.077443 0.348547 0.176 Uiso calc 1 . .
H H15B 0.848697 -0.091995 0.320168 0.176 Uiso calc 1 . .
H H15C 0.883796 -0.038499 0.285884 0.176 Uiso calc 1 . .
C C16 0.8157(2) 0.07828(14) 0.4772(2) 0.0513(9) Uani d 1 . .
H H16A 0.881962 0.072323 0.489996 0.062 Uiso calc 1 . .
H H16B 0.796423 0.099665 0.424951 0.062 Uiso calc 1 . .
C C17 0.7975(2) 0.11175(15) 0.5487(2) 0.0560(9) Uani d 1 . .
H H17A 0.827361 0.147222 0.550570 0.067 Uiso calc 1 . .
H H17B 0.731291 0.118126 0.535769 0.067 Uiso calc 1 . .
C C18 0.8300(3) 0.08640(15) 0.6328(2) 0.0615(10) Uani d 1 . .
H H18A 0.816018 0.110003 0.674515 0.092 Uiso calc 1 . .
H H18B 0.799605 0.051669 0.632192 0.092 Uiso calc 1 . .
H H18C 0.895834 0.080814 0.647017 0.092 Uiso calc 1 . .
C C19 0.19550(17) 0.08849(10) 0.31871(16) 0.0301(6) Uani d 1 . .
C C20 0.10100(19) 0.07779(12) 0.25961(19) 0.0401(7) Uani d 1 . .
H H20A 0.081993 0.110313 0.223508 0.048 Uiso calc 1 . .
C C21 0.1014(2) 0.02966(13) 0.2023(2) 0.0577(10) Uani d 1 . .
H H21A 0.118734 -0.002953 0.237308 0.069 Uiso calc 1 . .
H H21B 0.038868 0.024131 0.165440 0.069 Uiso calc 1 . .
C C22 0.1644(3) 0.03546(17) 0.1486(3) 0.0724(12) Uani d 1 . .
H H22A 0.227979 0.036131 0.184655 0.087 Uiso calc 1 . .
H H22B 0.152044 0.069987 0.117808 0.087 Uiso calc 1 . .
C C23 0.1523(4) -0.0111(2) 0.0858(3) 0.126(2) Uani d 1 . .
H H23A 0.194123 -0.006373 0.051678 0.190 Uiso calc 1 . .
H H23B 0.165462 -0.045306 0.116269 0.190 Uiso calc 1 . .
H H23C 0.089606 -0.011484 0.049491 0.190 Uiso calc 1 . .
C C24 0.0340(2) 0.07022(16) 0.3103(3) 0.0633(11) Uani d 1 . .
H H24A -0.026378 0.061895 0.271366 0.076 Uiso calc 1 . .
H H24B 0.053248 0.038652 0.347409 0.076 Uiso calc 1 . .
C C25 0.0242(3) 0.1179(2) 0.3635(3) 0.0760(13) Uani d 1 . .
H H25A 0.084272 0.126160 0.402993 0.091 Uiso calc 1 . .
H H25B -0.017202 0.107905 0.396983 0.091 Uiso calc 1 . .
C C26 -0.0123(3) 0.1681(2) 0.3132(3) 0.1008(18) Uani d 1 . .
H H26A -0.016918 0.197277 0.351261 0.151 Uiso calc 1 . .
H H26B 0.029077 0.178857 0.280865 0.151 Uiso calc 1 . .
H H26C -0.072505 0.160582 0.274849 0.151 Uiso calc 1 . .
C C27 0.30476(19) 0.16816(11) 0.53028(17) 0.0328(6) Uani d 1 . .
C C28 0.2786(2) 0.20112(12) 0.59724(19) 0.0419(7) Uani d 1 . .
H H28A 0.240145 0.178073 0.622636 0.050 Uiso calc 1 . .
C C29 0.2235(3) 0.25121(14) 0.5597(2) 0.0584(10) Uani d 1 . .
H H29A 0.208932 0.271221 0.605588 0.070 Uiso calc 1 . .
H H29B 0.262539 0.274759 0.536712 0.070 Uiso calc 1 . .
C C30 0.1371(3) 0.24126(17) 0.4925(3) 0.0712(12) Uani d 1 . .
H H30A 0.099258 0.215818 0.513727 0.085 Uiso calc 1 . .
H H30B 0.151462 0.224048 0.444275 0.085 Uiso calc 1 . .
C C31 0.0822(3) 0.2925(2) 0.4625(3) 0.0963(17) Uani d 1 . .
H H31A 0.026549 0.283378 0.418595 0.144 Uiso calc 1 . .
H H31B 0.066400 0.309337 0.509587 0.144 Uiso calc 1 . .
H H31C 0.118642 0.317572 0.440084 0.144 Uiso calc 1 . .
C C32 0.3641(3) 0.21654(15) 0.6658(2) 0.0565(9) Uani d 1 . .
H H32A 0.400334 0.241033 0.641156 0.068 Uiso calc 1 . .
H H32B 0.345453 0.237195 0.708919 0.068 Uiso calc 1 . .
C C33 0.4258(3) 0.17100(18) 0.7094(3) 0.0713(12) Uani d 1 . .
H H33A 0.442714 0.149080 0.666599 0.086 Uiso calc 1 . .
H H33B 0.482235 0.186635 0.746575 0.086 Uiso calc 1 . .
C C34 0.3852(3) 0.13587(19) 0.7588(3) 0.0934(15) Uani d 1 . .
H H34A 0.428567 0.107625 0.784890 0.140 Uiso calc 1 . .
H H34B 0.369595 0.156979 0.802389 0.140 Uiso calc 1 . .
H H34C 0.330022 0.119374 0.722307 0.140 Uiso calc 1 . .
C C35 0.41954(18) 0.13741(10) 0.20589(15) 0.0280(5) Uani d 1 . .
C C36 0.4165(2) 0.15615(13) 0.11807(17) 0.0421(7) Uani d 1 . .
H H36A 0.472735 0.142752 0.105819 0.051 Uiso calc 1 . .
C C37 0.4179(3) 0.21671(15) 0.1150(2) 0.0649(11) Uani d 1 . .
H H37A 0.364768 0.230973 0.130506 0.078 Uiso calc 1 . .
H H37B 0.412537 0.228349 0.056962 0.078 Uiso calc 1 . .
C C38 0.5049(3) 0.24039(15) 0.1738(3) 0.0756(12) Uani d 1 . .
H H38A 0.510225 0.228365 0.231670 0.091 Uiso calc 1 . .
H H38B 0.557783 0.226012 0.158072 0.091 Uiso calc 1 . .
C C39 0.5081(5) 0.30118(19) 0.1724(4) 0.122(2) Uani d 1 . .
H H39A 0.565231 0.313669 0.211288 0.184 Uiso calc 1 . .
H H39B 0.504417 0.313467 0.115690 0.184 Uiso calc 1 . .
H H39C 0.456813 0.315823 0.189360 0.184 Uiso calc 1 . .
C C40 0.3354(3) 0.1307(3) 0.0548(2) 0.0878(16) Uani d 1 . .
H H40A 0.322482 0.096110 0.078645 0.105 Uiso calc 0.5 A 1
H H40B 0.282298 0.154337 0.049985 0.105 Uiso calc 0.5 A 1
H H40C 0.282606 0.138319 0.075882 0.105 Uiso calc 0.5 B 2
H H40D 0.326046 0.152174 0.003068 0.105 Uiso calc 0.5 B 2
C C41 0.3409(5) 0.1195(3) -0.0330(4) 0.0485(16) Uani d 0.5 C 1
H H41A 0.397254 0.098945 -0.028637 0.058 Uiso calc 0.5 C 1
H H41B 0.346529 0.154403 -0.059811 0.058 Uiso calc 0.5 C 1
C C41A 0.3269(6) 0.0849(3) 0.0324(5) 0.073(3) Uani d 0.5 C 2
H H41C 0.320141 0.062617 0.079523 0.088 Uiso calc 0.5 C 2
H H41D 0.383621 0.073485 0.020433 0.088 Uiso calc 0.5 C 2
C C42 0.2615(8) 0.0888(4) -0.0906(5) 0.066(3) Uani d 0.5 C 1
H H42A 0.272094 0.083838 -0.145403 0.100 Uiso calc 0.5 C 1
H H42B 0.256111 0.053503 -0.066138 0.100 Uiso calc 0.5 C 1
H H42C 0.205222 0.109140 -0.097413 0.100 Uiso calc 0.5 C 1
C C42A 0.2457(8) 0.0722(4) -0.0459(6) 0.093(4) Uani d 0.5 C 2
H H42D 0.245282 0.033645 -0.058603 0.140 Uiso calc 0.5 C 2
H H42E 0.188578 0.081983 -0.034603 0.140 Uiso calc 0.5 C 2
H H42F 0.252268 0.092887 -0.093888 0.140 Uiso calc 0.5 C 2
C C43 0.53552(17) 0.21204(9) 0.45572(15) 0.0251(5) Uani d 1 . .
C C44 0.60180(18) 0.25929(10) 0.47594(17) 0.0320(6) Uani d 1 . .
H H44A 0.648795 0.251791 0.530186 0.038 Uiso calc 1 . .
C C45 0.6491(2) 0.26518(12) 0.4075(2) 0.0441(7) Uani d 1 . .
H H45A 0.602763 0.273381 0.353999 0.053 Uiso calc 1 . .
H H45B 0.691240 0.296170 0.421289 0.053 Uiso calc 1 . .
C C46 0.7017(2) 0.21606(15) 0.3954(3) 0.0595(9) Uani d 1 . .
H H46A 0.658977 0.185679 0.376887 0.071 Uiso calc 1 . .
H H46B 0.744981 0.206055 0.449764 0.071 Uiso calc 1 . .
C C47 0.7541(3) 0.2248(2) 0.3314(3) 0.0889(15) Uani d 1 . .
H H47A 0.786907 0.191746 0.326082 0.133 Uiso calc 1 . .
H H47B 0.711540 0.233865 0.277118 0.133 Uiso calc 1 . .
H H47C 0.797577 0.254248 0.350022 0.133 Uiso calc 1 . .
C C48 0.5519(2) 0.31122(11) 0.48506(19) 0.0404(7) Uani d 1 . .
H H48A 0.596081 0.341254 0.496558 0.049 Uiso calc 1 . .
H H48B 0.505883 0.318888 0.431153 0.049 Uiso calc 1 . .
C C49 0.5053(2) 0.30972(13) 0.55328(19) 0.0452(8) Uani d 1 . .
H H49A 0.551683 0.304715 0.607834 0.054 Uiso calc 1 . .
H H49B 0.463998 0.278273 0.544057 0.054 Uiso calc 1 . .
C C50 0.4507(2) 0.36047(14) 0.5573(2) 0.0591(10) Uani d 1 . .
H H50A 0.422173 0.356987 0.602682 0.089 Uiso calc 1 . .
H H50B 0.491244 0.391730 0.567845 0.089 Uiso calc 1 . .
H H50C 0.403484 0.365265 0.504013 0.089 Uiso calc 1 . .
O O12A 0.7001(11) 0.0768(6) -0.0009(6) 0.127(4) Uani d 0.323(5) D 1
N N3A 0.663(2) 0.0617(16) 0.1088(10) 0.098(3) Uani d 0.323(5) D 1
C C51A 0.7370(11) 0.0824(7) 0.0915(9) 0.106(3) Uani d 0.323(5) D 1
H H51A 0.793023 0.095862 0.126224 0.127 Uiso calc 0.323(5) D 1
C C52A 0.6517(15) 0.0505(11) 0.1869(10) 0.137(5) Uani d 0.323(5) D 1
H H52A 0.590811 0.035733 0.180015 0.205 Uiso calc 0.323(5) D 1
H H52B 0.697430 0.024194 0.215885 0.205 Uiso calc 0.323(5) D 1
H H52C 0.659016 0.083691 0.219889 0.205 Uiso calc 0.323(5) D 1
C C53A 0.5946(10) 0.0378(7) 0.0400(9) 0.095(3) Uani d 0.323(5) D 1
H H53A 0.544486 0.024292 0.059831 0.142 Uiso calc 0.323(5) D 1
H H53B 0.571430 0.064980 -0.003558 0.142 Uiso calc 0.323(5) D 1
H H53C 0.621412 0.007988 0.016778 0.142 Uiso calc 0.323(5) D 1
O O12B 0.6110(6) 0.0416(3) -0.0224(4) 0.136(2) Uani d 0.677(5) D 2
N N3B 0.6592(10) 0.0667(7) 0.1195(5) 0.091(2) Uani d 0.677(5) D 2
C C51B 0.6636(8) 0.0736(4) 0.0433(5) 0.126(2) Uani d 0.677(5) D 2
H H51B 0.702638 0.100355 0.031979 0.151 Uiso calc 0.677(5) D 2
C C52B 0.7001(6) 0.1019(3) 0.1887(5) 0.111(3) Uani d 0.677(5) D 2
H H52D 0.687473 0.088319 0.239392 0.167 Uiso calc 0.677(5) D 2
H H52E 0.765946 0.103121 0.197409 0.167 Uiso calc 0.677(5) D 2
H H52F 0.674730 0.138126 0.176239 0.167 Uiso calc 0.677(5) D 2
C C53B 0.6066(5) 0.0241(3) 0.1409(5) 0.092(2) Uani d 0.677(5) D 2
H H53D 0.612082 0.025729 0.200888 0.139 Uiso calc 0.677(5) D 2
H H53E 0.542738 0.028244 0.108770 0.139 Uiso calc 0.677(5) D 2
H H53F 0.629250 -0.010687 0.127717 0.139 Uiso calc 0.677(5) D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O1 Zn1 O8 . . 116.43(7) y
O1 Zn1 O2 . . 116.21(8) y
O8 Zn1 O2 . . 100.59(8) y
O1 Zn1 N1 . . 109.47(8) y
O8 Zn1 N1 . . 102.19(8) y
O2 Zn1 N1 . . 110.87(8) y
O6 Zn2 O1 . . 112.62(8) y
O6 Zn2 O4 . . 110.54(9) y
O1 Zn2 O4 . . 108.21(8) y
O6 Zn2 O3 . 3_656 105.61(8) y
O1 Zn2 O3 . 3_656 111.73(7) y
O4 Zn2 O3 . 3_656 108.05(7) y
O10 Zn3 O5 . . 175.21(7) y
O10 Zn3 O9 . . 93.97(7) y
O5 Zn3 O9 . . 85.30(7) y
O10 Zn3 N2 . 2 88.78(7) y
O5 Zn3 N2 . 2 86.51(7) y
O9 Zn3 N2 . 2 91.18(7) y
O10 Zn3 O7 . . 89.95(7) y
O5 Zn3 O7 . . 90.61(7) y
O9 Zn3 O7 . . 175.51(7) y
N2 Zn3 O7 2 . 86.71(7) y
O10 Zn3 O1 . . 89.15(6) y
O5 Zn3 O1 . . 95.63(6) y
O9 Zn3 O1 . . 95.37(6) y
N2 Zn3 O1 2 . 173.25(7) y
O7 Zn3 O1 . . 86.87(6) y
O1 Zn2 Zn3 . . 44.68(5) ?
O3 Zn2 Zn3 3_656 . 156.31(5) ?
O4 Zn2 Zn3 . . 85.82(5) ?
O6 Zn2 Zn3 . . 86.34(6) ?
O1 Zn3 Zn2 . . 37.80(4) ?
O5 Zn3 Zn2 . . 64.76(5) ?
O7 Zn3 Zn2 . . 67.34(5) ?
O9 Zn3 Zn2 . . 112.32(5) ?
O10 Zn3 Zn2 . . 119.76(5) ?
N2 Zn3 Zn2 2 . 139.88(6) ?
Zn1 O1 Zn2 . . 127.58(9) ?
Zn1 O1 Zn3 . . 110.32(7) ?
Zn1 O1 H1 . . 106.2(19) ?
Zn2 O1 Zn3 . . 97.52(7) ?
Zn2 O1 H1 . . 116.2(19) ?
Zn3 O1 H1 . . 92.7(19) ?
C11 O2 Zn1 . . 121.10(16) ?
C11 O3 Zn2 . 3_656 128.38(16) ?
C19 O4 Zn2 . . 115.80(17) ?
C19 O5 Zn3 . . 139.34(17) ?
C27 O6 Zn2 . . 120.87(17) ?
C27 O7 Zn3 . . 136.84(18) ?
C35 O8 Zn1 . . 124.97(17) ?
C35 O9 Zn3 . . 137.54(17) ?
C43 O10 Zn3 . . 126.96(15) ?
C1 N1 Zn1 . . 120.89(16) ?
C5 N1 Zn1 . . 121.36(16) ?
C5 N1 C1 . . 117.7(2) ?
C8 N2 Zn3 . 2_545 124.24(16) ?
C9 N2 Zn3 . 2_545 118.58(16) ?
C9 N2 C8 . . 117.2(2) ?
N1 C1 H1A . . 118.5 ?
N1 C1 C2 . . 122.9(2) ?
C2 C1 H1A . . 118.5 ?
C1 C2 H2A . . 120.2 ?
C1 C2 C3 . . 119.6(2) ?
C3 C2 H2A . . 120.2 ?
C2 C3 C4 . . 117.7(2) ?
C2 C3 C6 . . 121.0(2) ?
C4 C3 C6 . . 121.3(2) ?
C3 C4 H4A . . 120.4 ?
C5 C4 C3 . . 119.2(2) ?
C5 C4 H4A . . 120.4 ?
N1 C5 C4 . . 122.9(2) ?
N1 C5 H5A . . 118.5 ?
C4 C5 H5A . . 118.5 ?
C7 C6 C3 . . 121.7(2) ?
C10 C6 C3 . . 120.4(2) ?
C10 C6 C7 . . 117.9(2) ?
C6 C7 H7A . . 120.4 ?
C8 C7 C6 . . 119.1(2) ?
C8 C7 H7A . . 120.4 ?
N2 C8 C7 . . 123.3(2) ?
N2 C8 H8A . . 118.4 ?
C7 C8 H8A . . 118.4 ?
N2 C9 H9A . . 118.2 ?
N2 C9 C10 . . 123.5(2) ?
C10 C9 H9A . . 118.2 ?
C6 C10 C9 . . 119.1(2) ?
C6 C10 H10A . . 120.5 ?
C9 C10 H10A . . 120.5 ?
O2 C11 O3 . . 121.9(2) ?
O2 C11 C12 . . 117.5(2) ?
O3 C11 C12 . . 120.5(2) ?
C11 C12 H12A . . 108.2 ?
C11 C12 C13 . . 106.9(3) ?
C11 C12 C16 . . 111.8(2) ?
C13 C12 H12A . . 108.2 ?
C13 C12 C16 . . 113.3(3) ?
C16 C12 H12A . . 108.2 ?
C12 C13 H13A . . 108.6 ?
C12 C13 H13B . . 108.6 ?
H13A C13 H13B . . 107.6 ?
C14 C13 C12 . . 114.7(3) ?
C14 C13 H13A . . 108.6 ?
C14 C13 H13B . . 108.6 ?
C13 C14 H14A . . 109.2 ?
C13 C14 H14B . . 109.2 ?
H14A C14 H14B . . 107.9 ?
C15 C14 C13 . . 111.9(4) ?
C15 C14 H14A . . 109.2 ?
C15 C14 H14B . . 109.2 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C12 C16 H16A . . 108.4 ?
C12 C16 H16B . . 108.4 ?
H16A C16 H16B . . 107.5 ?
C17 C16 C12 . . 115.5(3) ?
C17 C16 H16A . . 108.4 ?
C17 C16 H16B . . 108.4 ?
C16 C17 H17A . . 108.6 ?
C16 C17 H17B . . 108.6 ?
H17A C17 H17B . . 107.6 ?
C18 C17 C16 . . 114.5(3) ?
C18 C17 H17A . . 108.6 ?
C18 C17 H17B . . 108.6 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O4 C19 C20 . . 117.2(2) ?
O5 C19 O4 . . 124.5(2) ?
O5 C19 C20 . . 118.3(2) ?
C19 C20 H20A . . 107.9 ?
C19 C20 C21 . . 111.5(3) ?
C21 C20 H20A . . 107.9 ?
C24 C20 C19 . . 109.4(3) ?
C24 C20 H20A . . 107.9 ?
C24 C20 C21 . . 112.0(3) ?
C20 C21 H21A . . 108.6 ?
C20 C21 H21B . . 108.6 ?
H21A C21 H21B . . 107.6 ?
C22 C21 C20 . . 114.5(3) ?
C22 C21 H21A . . 108.6 ?
C22 C21 H21B . . 108.6 ?
C21 C22 H22A . . 109.4 ?
C21 C22 H22B . . 109.4 ?
C21 C22 C23 . . 111.2(4) ?
H22A C22 H22B . . 108.0 ?
C23 C22 H22A . . 109.4 ?
C23 C22 H22B . . 109.4 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C20 C24 H24A . . 108.5 ?
C20 C24 H24B . . 108.5 ?
H24A C24 H24B . . 107.5 ?
C25 C24 C20 . . 115.2(3) ?
C25 C24 H24A . . 108.5 ?
C25 C24 H24B . . 108.5 ?
C24 C25 H25A . . 108.8 ?
C24 C25 H25B . . 108.8 ?
C24 C25 C26 . . 113.7(4) ?
H25A C25 H25B . . 107.7 ?
C26 C25 H25A . . 108.8 ?
C26 C25 H25B . . 108.8 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
O6 C27 C28 . . 115.8(2) ?
O7 C27 O6 . . 125.2(2) ?
O7 C27 C28 . . 119.1(2) ?
C27 C28 H28A . . 108.3 ?
C27 C28 C29 . . 111.5(2) ?
C29 C28 H28A . . 108.3 ?
C32 C28 C27 . . 109.5(2) ?
C32 C28 H28A . . 108.3 ?
C32 C28 C29 . . 111.0(3) ?
C28 C29 H29A . . 108.3 ?
C28 C29 H29B . . 108.3 ?
H29A C29 H29B . . 107.4 ?
C30 C29 C28 . . 116.1(3) ?
C30 C29 H29A . . 108.3 ?
C30 C29 H29B . . 108.3 ?
C29 C30 H30A . . 108.9 ?
C29 C30 H30B . . 108.9 ?
C29 C30 C31 . . 113.3(4) ?
H30A C30 H30B . . 107.7 ?
C31 C30 H30A . . 108.9 ?
C31 C30 H30B . . 108.9 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31B . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C28 C32 H32A . . 108.0 ?
C28 C32 H32B . . 108.0 ?
H32A C32 H32B . . 107.2 ?
C33 C32 C28 . . 117.2(3) ?
C33 C32 H32A . . 108.0 ?
C33 C32 H32B . . 108.0 ?
C32 C33 H33A . . 108.7 ?
C32 C33 H33B . . 108.7 ?
H33A C33 H33B . . 107.6 ?
C34 C33 C32 . . 114.0(4) ?
C34 C33 H33A . . 108.7 ?
C34 C33 H33B . . 108.7 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34B . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
O8 C35 C36 . . 116.2(2) ?
O9 C35 O8 . . 125.0(2) ?
O9 C35 C36 . . 118.7(2) ?
C35 C36 H36A . . 107.7 ?
C37 C36 C35 . . 110.0(2) ?
C37 C36 H36A . . 107.7 ?
C37 C36 C40 . . 114.2(3) ?
C40 C36 C35 . . 109.4(3) ?
C40 C36 H36A . . 107.7 ?
C36 C37 H37A . . 109.1 ?
C36 C37 H37B . . 109.1 ?
C36 C37 C38 . . 112.4(3) ?
H37A C37 H37B . . 107.9 ?
C38 C37 H37A . . 109.1 ?
C38 C37 H37B . . 109.1 ?
C37 C38 H38A . . 108.8 ?
C37 C38 H38B . . 108.8 ?
H38A C38 H38B . . 107.7 ?
C39 C38 C37 . . 113.6(4) ?
C39 C38 H38A . . 108.8 ?
C39 C38 H38B . . 108.8 ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39B . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C36 C40 H40A . . 107.6 ?
C36 C40 H40B . . 107.6 ?
C36 C40 H40C . . 105.4 ?
C36 C40 H40D . . 105.4 ?
H40A C40 H40B . . 107.0 ?
H40C C40 H40D . . 106.0 ?
C41 C40 C36 . . 119.0(4) ?
C41 C40 H40A . . 107.6 ?
C41 C40 H40B . . 107.6 ?
C41A C40 C36 . . 127.5(6) ?
C41A C40 H40C . . 105.4 ?
C41A C40 H40D . . 105.4 ?
C40 C41 H41A . . 108.2 ?
C40 C41 H41B . . 108.2 ?
C40 C41 C42 . . 116.4(6) ?
H41A C41 H41B . . 107.3 ?
C42 C41 H41A . . 108.2 ?
C42 C41 H41B . . 108.2 ?
C40 C41A H41C . . 108.2 ?
C40 C41A H41D . . 108.2 ?
C40 C41A C42A . . 116.5(7) ?
H41C C41A H41D . . 107.3 ?
C42A C41A H41C . . 108.2 ?
C42A C41A H41D . . 108.2 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42B . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41A C42A H42D . . 109.5 ?
C41A C42A H42E . . 109.5 ?
C41A C42A H42F . . 109.5 ?
H42D C42A H42E . . 109.5 ?
H42D C42A H42F . . 109.5 ?
H42E C42A H42F . . 109.5 ?
O10 C43 C44 . . 116.1(2) ?
O11 C43 O10 . . 124.8(2) ?
O11 C43 C44 . . 119.1(2) ?
C43 C44 H44A . . 108.6 ?
C43 C44 C48 . . 110.4(2) ?
C45 C44 C43 . . 109.8(2) ?
C45 C44 H44A . . 108.6 ?
C45 C44 C48 . . 110.7(2) ?
C48 C44 H44A . . 108.6 ?
C44 C45 H45A . . 108.7 ?
C44 C45 H45B . . 108.7 ?
H45A C45 H45B . . 107.6 ?
C46 C45 C44 . . 114.2(3) ?
C46 C45 H45A . . 108.7 ?
C46 C45 H45B . . 108.7 ?
C45 C46 H46A . . 109.0 ?
C45 C46 H46B . . 109.0 ?
C45 C46 C47 . . 112.9(3) ?
H46A C46 H46B . . 107.8 ?
C47 C46 H46A . . 109.0 ?
C47 C46 H46B . . 109.0 ?
C46 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
C46 C47 H47C . . 109.5 ?
H47A C47 H47B . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C44 C48 H48A . . 108.7 ?
C44 C48 H48B . . 108.7 ?
H48A C48 H48B . . 107.6 ?
C49 C48 C44 . . 114.4(2) ?
C49 C48 H48A . . 108.7 ?
C49 C48 H48B . . 108.7 ?
C48 C49 H49A . . 108.9 ?
C48 C49 H49B . . 108.9 ?
C48 C49 C50 . . 113.5(3) ?
H49A C49 H49B . . 107.7 ?
C50 C49 H49A . . 108.9 ?
C50 C49 H49B . . 108.9 ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50B . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C51A N3A C52A . . 127.7(17) ?
C51A N3A C53A . . 116.8(12) ?
C52A N3A C53A . . 114.2(16) ?
O12A C51A H51A . . 132.4 ?
N3A C51A O12A . . 95.2(12) ?
N3A C51A H51A . . 132.4 ?
N3A C52A H52A . . 109.5 ?
N3A C52A H52B . . 109.5 ?
N3A C52A H52C . . 109.5 ?
H52A C52A H52B . . 109.5 ?
H52A C52A H52C . . 109.5 ?
H52B C52A H52C . . 109.5 ?
N3A C53A H53A . . 109.5 ?
N3A C53A H53B . . 109.5 ?
N3A C53A H53C . . 109.5 ?
H53A C53A H53B . . 109.5 ?
H53A C53A H53C . . 109.5 ?
H53B C53A H53C . . 109.5 ?
C51B N3B C52B . . 124.6(9) ?
C51B N3B C53B . . 121.9(9) ?
C53B N3B C52B . . 113.3(7) ?
O12B C51B H51B . . 119.8 ?
N3B C51B O12B . . 120.4(10) ?
N3B C51B H51B . . 119.8 ?
N3B C52B H52D . . 109.5 ?
N3B C52B H52E . . 109.5 ?
N3B C52B H52F . . 109.5 ?
H52D C52B H52E . . 109.5 ?
H52D C52B H52F . . 109.5 ?
H52E C52B H52F . . 109.5 ?
N3B C53B H53D . . 109.5 ?
N3B C53B H53E . . 109.5 ?
N3B C53B H53F . . 109.5 ?
H53D C53B H53E . . 109.5 ?
H53D C53B H53F . . 109.5 ?
H53E C53B H53F . . 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
Zn1 O1 . 1.9367(16) y
Zn1 O2 . 1.9623(17) y
Zn1 O8 . 1.9459(17) y
Zn1 N1 . 2.0431(19) y
Zn2 O1 . 1.9474(16) y
Zn2 O3 3_656 1.9785(16) y
Zn2 O4 . 1.9576(18) y
Zn2 O6 . 1.9383(19) y
Zn3 O1 . 2.2344(16) y
Zn3 O5 . 2.0845(17) y
Zn3 O7 . 2.1559(17) y
Zn3 O9 . 2.0881(18) y
Zn3 O10 . 2.0266(16) y
Zn3 N2 2 2.1291(19) y
O2 C11 . 1.258(3) y
O3 C11 . 1.263(3) y
O4 C19 . 1.271(3) y
O5 C19 . 1.245(3) y
O6 C27 . 1.278(3) y
O7 C27 . 1.237(3) y
O8 C35 . 1.271(3) y
O9 C35 . 1.239(3) y
O10 C43 . 1.267(3) y
O11 C43 . 1.252(3) y
Zn2 Zn3 . 3.1501(4) ?
O1 H1 . 0.855(17) ?
N1 C1 . 1.342(3) ?
N1 C5 . 1.338(3) ?
N2 C8 . 1.342(3) ?
N2 C9 . 1.330(3) ?
C1 H1A . 0.9500 ?
C1 C2 . 1.374(3) ?
C2 H2A . 0.9500 ?
C2 C3 . 1.386(3) ?
C3 C4 . 1.394(3) ?
C3 C6 . 1.492(3) ?
C4 H4A . 0.9500 ?
C4 C5 . 1.380(3) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.389(3) ?
C6 C10 . 1.384(3) ?
C7 H7A . 0.9500 ?
C7 C8 . 1.379(3) ?
C8 H8A . 0.9500 ?
C9 H9A . 0.9500 ?
C9 C10 . 1.385(3) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.515(4) ?
C12 H12A . 1.0000 ?
C12 C13 . 1.526(5) ?
C12 C16 . 1.545(4) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.519(5) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.494(7) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 C17 . 1.543(5) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 C18 . 1.487(5) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.526(4) ?
C20 H20A . 1.0000 ?
C20 C21 . 1.532(5) ?
C20 C24 . 1.519(5) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.501(6) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 C23 . 1.536(6) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C24 C25 . 1.512(6) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C26 . 1.519(6) ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C28 . 1.528(4) ?
C28 H28A . 1.0000 ?
C28 C29 . 1.534(4) ?
C28 C32 . 1.523(5) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.493(6) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C30 C31 . 1.529(5) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C32 C33 . 1.520(5) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C33 C34 . 1.457(6) ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.524(4) ?
C36 H36A . 1.0000 ?
C36 C37 . 1.506(5) ?
C36 C40 . 1.520(5) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C37 C38 . 1.531(6) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C38 C39 . 1.512(6) ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C40 H40C . 0.9900 ?
C40 H40D . 0.9900 ?
C40 C41 . 1.517(6) ?
C40 C41A . 1.193(9) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C41 C42 . 1.525(12) ?
C41A H41C . 0.9900 ?
C41A H41D . 0.9900 ?
C41A C42A . 1.558(12) ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C42A H42D . 0.9800 ?
C42A H42E . 0.9800 ?
C42A H42F . 0.9800 ?
C43 C44 . 1.527(3) ?
C44 H44A . 1.0000 ?
C44 C45 . 1.525(4) ?
C44 C48 . 1.531(4) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C45 C46 . 1.509(5) ?
C46 H46A . 0.9900 ?
C46 H46B . 0.9900 ?
C46 C47 . 1.524(5) ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?
C48 H48A . 0.9900 ?
C48 H48B . 0.9900 ?
C48 C49 . 1.508(4) ?
C49 H49A . 0.9900 ?
C49 H49B . 0.9900 ?
C49 C50 . 1.527(4) ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
O12A C51A . 1.487(16) ?
N3A C51A . 1.357(17) ?
N3A C52A . 1.389(13) ?
N3A C53A . 1.440(15) ?
C51A H51A . 0.9500 ?
C52A H52A . 0.9800 ?
C52A H52B . 0.9800 ?
C52A H52C . 0.9800 ?
C53A H53A . 0.9800 ?
C53A H53B . 0.9800 ?
C53A H53C . 0.9800 ?
O12B C51B . 1.406(12) ?
N3B C51B . 1.304(10) ?
N3B C52B . 1.440(10) ?
N3B C53B . 1.436(10) ?
C51B H51B . 0.9500 ?
C52B H52D . 0.9800 ?
C52B H52E . 0.9800 ?
C52B H52F . 0.9800 ?
C53B H53D . 0.9800 ?
C53B H53E . 0.9800 ?
C53B H53F . 0.9800 ?
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
O1 H1 O11 . 0.855(17) 1.798(18) 2.633(2) 165(3) yes

_cod_database_fobs_code 2022241
