#------------------------------------------------------------------------------
#$Date: 2023-09-06 06:35:19 +0300 (Wed, 06 Sep 2023) $
#$Revision: 286223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569804.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_1569804
loop_
_publ_author_name
'Lee, Dong Hee'
'Park, In-Hyeok'
_publ_section_title
;
 Zn(II) Metal--Organic Frameworks with a Long Spacer Ligand and a
 Tricarboxylate Coligand
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              1266
_journal_paper_doi               10.3390/cryst13081266
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C74 H46 N2 O12 Zn3'
_chemical_formula_weight         1351.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.884(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4402(4)
_cell_length_b                   30.8405(10)
_cell_length_c                   27.0931(9)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.86
_cell_measurement_theta_min      2.30
_cell_volume                     9490.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            77799
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.321
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.946
_exptl_crystal_description       plate
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9302
_refine_ls_number_restraints     499
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0620
_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)+(0.0931P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5027
_reflns_number_total             9302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CIFs_R1.cif
_cod_data_source_block           2
_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/current/MDPI/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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1569804
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.72285(5) 0.88583(2) 1.19980(2) 0.03656(19) Uani 1 1 d . . . . .
Zn2 Zn 1.000000 0.86022(2) 1.250000 0.0283(2) Uani 1 2 d S T P . .
N1 N 0.5601(4) 0.90038(17) 1.16491(18) 0.0598(13) Uani 1 1 d . . . . .
C1 C 0.5575(6) 0.9280(2) 1.1268(3) 0.076(2) Uani 1 1 d . . . . .
H1 H 0.630911 0.937216 1.117343 0.092 Uiso 1 1 calc R U . . .
C2 C 0.4549(6) 0.9444(3) 1.0996(3) 0.087(2) Uani 1 1 d . . . . .
H2 H 0.457230 0.964650 1.073243 0.104 Uiso 1 1 calc R U . . .
C3 C 0.3453(5) 0.9285(2) 1.1144(2) 0.0597(16) Uani 1 1 d . . . . .
C4 C 0.3530(5) 0.9002(2) 1.1540(2) 0.0638(17) Uani 1 1 d . . . . .
H4 H 0.282002 0.889850 1.164756 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4564(5) 0.8865(2) 1.1784(2) 0.0558(15) Uani 1 1 d . . . . .
H5 H 0.456273 0.866820 1.205405 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2335(5) 0.9432(2) 1.0897(2) 0.0651(17) Uani 1 1 d . . . . .
H6 H 0.164435 0.931665 1.101026 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2189(6) 0.9721(2) 1.0519(2) 0.0673(17) Uani 1 1 d . . . . .
H7 H 0.287820 0.984611 1.041662 0.081 Uiso 1 1 calc R U . . .
C8 C 0.1067(5) 0.98545(19) 1.0258(2) 0.0530(15) Uani 1 1 d . . . . .
C9 C -0.0013(6) 0.9669(2) 1.0344(2) 0.0636(16) Uani 1 1 d . . . . .
H9 H -0.003592 0.944288 1.058093 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1041(5) 1.0181(2) 0.9921(2) 0.0625(17) Uani 1 1 d . . . . .
H10 H 0.176356 1.031298 0.986415 0.075 Uiso 1 1 calc R U . . .
O1 O 0.8007(14) 0.8780(3) 1.1414(6) 0.038(3) Uani 0.531(5) 1 d D U P A 1
O2 O 0.9829(15) 0.8518(3) 1.1721(6) 0.035(3) Uani 0.531(5) 1 d D U P A 1
O3 O 0.9079(9) 1.0877(3) 0.7644(4) 0.052(3) Uani 0.531(5) 1 d D U P A 1
O4 O 0.7487(9) 1.0561(3) 0.7229(4) 0.058(3) Uani 0.531(5) 1 d D U P A 1
O5 O 1.1789(7) 0.6625(2) 0.7287(3) 0.0349(19) Uani 0.531(5) 1 d . U P A 1
O6 O 1.3537(12) 0.6831(4) 0.7609(4) 0.033(3) Uani 0.531(5) 1 d . U P A 1
C11 C 0.9042(15) 0.8643(7) 1.1384(9) 0.034(3) Uani 0.531(5) 1 d D U P A 1
C12 C 0.9225(19) 0.8541(7) 1.0871(11) 0.032(3) Uani 0.531(5) 1 d . U P A 1
C13 C 0.8322(13) 0.8627(5) 1.0494(6) 0.034(3) Uani 0.531(5) 1 d . U P A 1
H13 H 0.756014 0.868942 1.058151 0.040 Uiso 0.531(5) 1 calc R U P A 1
C14 C 0.8485(11) 0.8626(4) 1.0004(5) 0.041(3) Uani 0.531(5) 1 d . U P A 1
H14 H 0.785679 0.869258 0.975333 0.049 Uiso 0.531(5) 1 calc R U P A 1
C15 C 0.9638(12) 0.8521(3) 0.9879(4) 0.036(2) Uani 0.531(5) 1 d . U P A 1
C16 C 1.0531(11) 0.8401(4) 1.0257(5) 0.039(3) Uani 0.531(5) 1 d . U P A 1
H16 H 1.127857 0.830750 1.017936 0.047 Uiso 0.531(5) 1 calc R U P A 1
C17 C 1.0290(13) 0.8424(5) 1.0758(7) 0.033(3) Uani 0.531(5) 1 d . U P A 1
H17 H 1.089400 0.835410 1.101778 0.040 Uiso 0.531(5) 1 calc R U P A 1
C18 C 0.9817(11) 0.8547(3) 0.9347(4) 0.043(2) Uani 0.531(5) 1 d . U P A 1
C19 C 0.9438(11) 0.8922(3) 0.9071(4) 0.045(2) Uani 0.531(5) 1 d . U P A 1
H19 H 0.912394 0.915932 0.923565 0.054 Uiso 0.531(5) 1 calc R U P A 1
C20A C 0.9515(10) 0.8951(3) 0.8566(4) 0.044(2) Uani 0.531(5) 1 d . U P A 1
C21 C 1.0000(11) 0.8602(3) 0.8337(4) 0.047(2) Uani 0.531(5) 1 d . U P A 1
H21 H 1.006895 0.862132 0.799186 0.057 Uiso 0.531(5) 1 calc R U P A 1
C22 C 1.0388(10) 0.8226(3) 0.8590(4) 0.043(2) Uani 0.531(5) 1 d . U P A 1
C23 C 1.0334(10) 0.8216(3) 0.9100(4) 0.041(2) Uani 0.531(5) 1 d . U P A 1
H23 H 1.066089 0.797429 0.928534 0.049 Uiso 0.531(5) 1 calc R U P A 1
C24 C 0.9182(11) 0.9358(3) 0.8305(4) 0.039(2) Uani 0.531(5) 1 d . U P A 1
C25 C 0.9668(11) 0.9741(4) 0.8484(5) 0.044(3) Uani 0.531(5) 1 d . U P A 1
H25 H 1.022878 0.974390 0.877305 0.053 Uiso 0.531(5) 1 calc R U P A 1
C26 C 0.9337(16) 1.0123(5) 0.8242(7) 0.043(4) Uani 0.531(5) 1 d . U P A 1
H26 H 0.958859 1.038850 0.839843 0.052 Uiso 0.531(5) 1 calc R U P A 1
C27 C 0.869(2) 1.0140(7) 0.7809(9) 0.038(3) Uani 0.531(5) 1 d D U P A 1
C28 C 0.8175(11) 0.9751(4) 0.7609(5) 0.039(3) Uani 0.531(5) 1 d . U P A 1
H28 H 0.764716 0.975089 0.731073 0.046 Uiso 0.531(5) 1 calc R U P A 1
C29 C 0.8470(11) 0.9368(3) 0.7869(4) 0.039(2) Uani 0.531(5) 1 d . U P A 1
H29 H 0.815712 0.910267 0.773365 0.047 Uiso 0.531(5) 1 calc R U P A 1
C30 C 0.8408(12) 1.0561(4) 0.7537(6) 0.045(3) Uani 0.531(5) 1 d D U P A 1
C31 C 1.0967(10) 0.7875(3) 0.8335(3) 0.036(2) Uani 0.531(5) 1 d . U P A 1
C32 C 1.0336(8) 0.7703(3) 0.7880(3) 0.039(2) Uani 0.531(5) 1 d . U P A 1
H32 H 0.958652 0.781589 0.775456 0.046 Uiso 0.531(5) 1 calc R U P A 1
C33 C 1.0826(8) 0.7383(3) 0.7639(3) 0.039(2) Uani 0.531(5) 1 d . U P A 1
H33 H 1.040112 0.726357 0.734733 0.047 Uiso 0.531(5) 1 calc R U P A 1
C34 C 1.2010(11) 0.7211(3) 0.7815(4) 0.036(2) Uani 0.531(5) 1 d . U P A 1
C35 C 1.2556(10) 0.7382(3) 0.8246(4) 0.044(2) Uani 0.531(5) 1 d . U P A 1
H35 H 1.330945 0.727524 0.837714 0.053 Uiso 0.531(5) 1 calc R U P A 1
C36 C 1.2025(10) 0.7716(4) 0.8505(4) 0.041(2) Uani 0.531(5) 1 d . U P A 1
H36 H 1.243078 0.782841 0.880375 0.049 Uiso 0.531(5) 1 calc R U P A 1
C37 C 1.2475(13) 0.6839(6) 0.7559(7) 0.033(3) Uani 0.531(5) 1 d . U P A 1
O1X O 0.7957(15) 0.8619(3) 1.1443(6) 0.026(2) Uani 0.469(5) 1 d D U P A 2
O2X O 0.9855(15) 0.8658(3) 1.1738(6) 0.021(3) Uani 0.469(5) 1 d D U P A 2
O3X O 0.8495(8) 1.0899(3) 0.7550(4) 0.030(2) Uani 0.469(5) 1 d D U P A 2
O4X O 0.7682(11) 1.0426(4) 0.7027(4) 0.065(3) Uani 0.469(5) 1 d D U P A 2
O5X O 1.2087(8) 0.6598(3) 0.7578(3) 0.0287(19) Uani 0.469(5) 1 d . U P A 2
O6X O 1.3839(10) 0.6891(4) 0.7487(4) 0.016(2) Uani 0.469(5) 1 d . U P A 2
C11X C 0.9041(13) 0.8595(8) 1.1388(8) 0.021(3) Uani 0.469(5) 1 d D U P A 2
C12X C 0.9425(19) 0.8604(7) 1.0860(11) 0.020(3) Uani 0.469(5) 1 d . U P A 2
C13X C 0.8647(14) 0.8722(5) 1.0456(7) 0.030(3) Uani 0.469(5) 1 d . U P A 2
H13X H 0.786866 0.880048 1.050856 0.036 Uiso 0.469(5) 1 calc R U P A 2
C14X C 0.8939(12) 0.8731(4) 0.9979(5) 0.028(3) Uani 0.469(5) 1 d . U P A 2
H14X H 0.836291 0.879283 0.970535 0.034 Uiso 0.469(5) 1 calc R U P A 2
C15X C 1.0135(10) 0.8645(4) 0.9905(4) 0.023(2) Uani 0.469(5) 1 d . U P A 2
C16X C 1.0961(11) 0.8536(4) 1.0323(5) 0.028(3) Uani 0.469(5) 1 d . U P A 2
H16X H 1.175651 0.847716 1.027902 0.033 Uiso 0.469(5) 1 calc R U P A 2
C17X C 1.0614(13) 0.8517(5) 1.0779(7) 0.027(3) Uani 0.469(5) 1 d . U P A 2
H17X H 1.117324 0.844328 1.105412 0.032 Uiso 0.469(5) 1 calc R U P A 2
C18X C 1.0472(10) 0.8681(3) 0.9388(4) 0.026(2) Uani 0.469(5) 1 d . U P A 2
C19X C 1.0120(10) 0.9051(3) 0.9105(4) 0.027(2) Uani 0.469(5) 1 d . U P A 2
H19X H 0.974861 0.928529 0.925237 0.033 Uiso 0.469(5) 1 calc R U P A 2
C20X C 1.0312(10) 0.9075(3) 0.8621(4) 0.028(2) Uani 0.469(5) 1 d . U P A 2
C21X C 1.0856(10) 0.8743(3) 0.8401(4) 0.027(2) Uani 0.469(5) 1 d . U P A 2
H21X H 1.097898 0.876407 0.806086 0.032 Uiso 0.469(5) 1 calc R U P A 2
C22X C 1.1237(9) 0.8366(3) 0.8678(3) 0.025(2) Uani 0.469(5) 1 d . U P A 2
C23X C 1.1041(10) 0.8343(3) 0.9175(4) 0.026(2) Uani 0.469(5) 1 d . U P A 2
H23X H 1.129555 0.809579 0.936798 0.031 Uiso 0.469(5) 1 calc R U P A 2
C24X C 0.9837(10) 0.9442(3) 0.8306(4) 0.022(2) Uani 0.469(5) 1 d . U P A 2
C25X C 1.0023(11) 0.9880(3) 0.8470(5) 0.024(3) Uani 0.469(5) 1 d . U P A 2
H25X H 1.047934 0.993746 0.877986 0.029 Uiso 0.469(5) 1 calc R U P A 2
C26X C 0.9557(14) 1.0209(5) 0.8191(6) 0.018(3) Uani 0.469(5) 1 d . U P A 2
H26X H 0.970070 1.049927 0.829783 0.021 Uiso 0.469(5) 1 calc R U P A 2
C27X C 0.886(2) 1.0126(7) 0.7745(9) 0.026(3) Uani 0.469(5) 1 d . U P A 2
C28X C 0.8678(10) 0.9714(5) 0.7562(5) 0.030(3) Uani 0.469(5) 1 d . U P A 2
H28X H 0.822546 0.966434 0.725002 0.035 Uiso 0.469(5) 1 calc R U P A 2
C29X C 0.9173(10) 0.9372(3) 0.7850(4) 0.026(2) Uani 0.469(5) 1 d . U P A 2
H29X H 0.905428 0.908364 0.773109 0.031 Uiso 0.469(5) 1 calc R U P A 2
C30X C 0.8337(16) 1.0508(4) 0.7425(6) 0.039(3) Uani 0.469(5) 1 d D U P A 2
C31X C 1.1781(10) 0.7992(3) 0.8437(4) 0.024(2) Uani 0.469(5) 1 d . U P A 2
C32X C 1.2537(8) 0.8039(3) 0.8095(3) 0.031(2) Uani 0.469(5) 1 d . U P A 2
H32X H 1.281378 0.832020 0.802470 0.037 Uiso 0.469(5) 1 calc R U P A 2
C33X C 1.2920(8) 0.7679(3) 0.7840(3) 0.026(2) Uani 0.469(5) 1 d . U P A 2
H33X H 1.344293 0.772040 0.759669 0.032 Uiso 0.469(5) 1 calc R U P A 2
C34X C 1.2560(11) 0.7283(4) 0.7936(5) 0.025(2) Uani 0.469(5) 1 d . U P A 2
C35X C 1.1828(10) 0.7221(3) 0.8314(3) 0.029(2) Uani 0.469(5) 1 d . U P A 2
H35X H 1.160107 0.693704 0.839914 0.035 Uiso 0.469(5) 1 calc R U P A 2
C36X C 1.1445(10) 0.7574(3) 0.8558(3) 0.022(2) Uani 0.469(5) 1 d . U P A 2
H36X H 1.094761 0.753400 0.881080 0.026 Uiso 0.469(5) 1 calc R U P A 2
C37X C 1.2799(16) 0.6907(5) 0.7631(7) 0.020(3) Uani 0.469(5) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O4 132.9(4) 8_466 6_576 ?
O5 Zn1 O1 116.0(3) 8_466 . ?
O4 Zn1 O1 108.6(4) 6_576 . ?
O5 Zn1 N1 95.6(3) 8_466 . ?
O4 Zn1 N1 92.4(4) 6_576 . ?
O1 Zn1 N1 97.7(5) . . ?
O1X Zn1 N1 100.2(5) . . ?
O5 Zn1 O3X 101.1(4) 8_466 6_576 ?
O4 Zn1 O3X 50.4(5) 6_576 6_576 ?
O1 Zn1 O3X 106.5(5) . 6_576 ?
N1 Zn1 O3X 140.3(3) . 6_576 ?
O5 Zn1 O5X 22.2(3) 8_466 8_466 ?
O4 Zn1 O5X 113.6(3) 6_576 8_466 ?
O1 Zn1 O5X 127.5(4) . 8_466 ?
N1 Zn1 O5X 110.0(3) . 8_466 ?
O5 Zn1 O4X 150.9(4) 8_466 6_576 ?
O4 Zn1 O4X 18.0(4) 6_576 6_576 ?
O1 Zn1 O4X 91.4(4) . 6_576 ?
N1 Zn1 O4X 89.7(3) . 6_576 ?
O5 Zn1 C30X 126.7(4) 8_466 6_576 ?
O4 Zn1 C30X 22.6(5) 6_576 6_576 ?
O1 Zn1 C30X 102.5(6) . 6_576 ?
O1X Zn1 C30X 114.0(6) . 6_576 ?
N1 Zn1 C30X 115.0(3) . 6_576 ?
O3X Zn1 C30X 29.7(2) 6_576 6_576 ?
O5X Zn1 C30X 104.5(4) 8_466 6_576 ?
O4X Zn1 C30X 29.8(2) 6_576 6_576 ?
O5 Zn1 C30 119.1(4) 8_466 6_576 ?
O4 Zn1 C30 27.7(3) 6_576 6_576 ?
O1 Zn1 C30 106.9(6) . 6_576 ?
N1 Zn1 C30 119.7(3) . 6_576 ?
O3 Zn2 O3 72.0(6) 5_777 6_576 ?
O3 Zn2 O6X 166.1(5) 5_777 8_466 ?
O3 Zn2 O6X 104.4(4) 6_576 8_466 ?
O3 Zn2 O6X 104.4(4) 5_777 7_767 ?
O3 Zn2 O6X 166.1(5) 6_576 7_767 ?
O3 Zn2 O2X 98.5(5) 5_777 2_757 ?
O3 Zn2 O2X 73.5(5) 6_576 2_757 ?
O6X Zn2 O2X 94.1(5) 8_466 . ?
O6X Zn2 O2X 93.1(5) 7_767 . ?
O2X Zn2 O2X 170.4(6) 2_757 . ?
O3 Zn2 O2 107.9(5) 5_777 2_757 ?
O3 Zn2 O2 83.7(5) 6_576 2_757 ?
O3 Zn2 O2 83.7(5) 5_777 . ?
O3 Zn2 O2 107.9(5) 6_576 . ?
O2 Zn2 O2 165.9(6) 2_757 . ?
O3 Zn2 O6 162.3(4) 5_777 8_466 ?
O3 Zn2 O6 92.0(4) 6_576 8_466 ?
O2 Zn2 O6 76.8(5) 2_757 8_466 ?
O2 Zn2 O6 94.5(5) . 8_466 ?
O3 Zn2 O6 92.0(4) 5_777 7_767 ?
O3 Zn2 O6 162.3(4) 6_576 7_767 ?
O2 Zn2 O6 94.5(5) 2_757 7_767 ?
O2 Zn2 O6 76.8(5) . 7_767 ?
O6 Zn2 O6 104.8(5) 8_466 7_767 ?
O3 Zn2 O3X 16.0(4) 5_777 5_777 ?
O3 Zn2 O3X 83.7(3) 6_576 5_777 ?
O2 Zn2 O3X 99.1(5) 2_757 5_777 ?
O2 Zn2 O3X 90.2(5) . 5_777 ?
O6 Zn2 O3X 174.4(4) 8_466 5_777 ?
O6 Zn2 O3X 79.2(3) 7_767 5_777 ?
O3 Zn2 O3X 83.7(3) 5_777 6_576 ?
O3 Zn2 O3X 16.0(4) 6_576 6_576 ?
O2 Zn2 O3X 90.2(5) 2_757 6_576 ?
O2 Zn2 O3X 99.1(5) . 6_576 ?
O6 Zn2 O3X 79.2(3) 8_466 6_576 ?
O6 Zn2 O3X 174.4(4) 7_767 6_576 ?
C1 N1 C5 118.2(5) . . ?
C1 N1 Zn1 115.7(4) . . ?
C5 N1 Zn1 126.0(4) . . ?
N1 C1 C2 125.2(6) . . ?
C1 C2 C3 115.4(6) . . ?
C4 C3 C6 122.0(6) . . ?
C4 C3 C2 117.1(6) . . ?
C6 C3 C2 120.9(6) . . ?
C5 C4 C3 123.3(6) . . ?
N1 C5 C4 120.9(6) . . ?
C7 C6 C3 125.5(6) . . ?
C6 C7 C8 125.4(6) . . ?
C10 C8 C9 117.6(6) . . ?
C10 C8 C7 119.2(6) . . ?
C9 C8 C7 123.2(6) . . ?
C10 C9 C8 119.2(6) 5_577 . ?
C8 C10 C9 123.1(6) . 5_577 ?
C11 O1 Zn1 128.6(15) . . ?
C11 O2 Zn2 131.2(17) . . ?
C30 O3 Zn2 155.3(11) . 5_777 ?
C30 O4 Zn1 107.5(9) . 6_575 ?
C37 O5 Zn1 121.9(10) . 8_565 ?
C37 O6 Zn2 140.7(11) . 7_767 ?
O2 C11 O1 130(2) . . ?
O2 C11 C12 116.8(19) . . ?
O1 C11 C12 111.9(17) . . ?
C17 C12 C13 120(2) . . ?
C17 C12 C11 121(2) . . ?
C13 C12 C11 118.6(17) . . ?
C14 C13 C12 122.7(15) . . ?
C13 C14 C15 117.8(12) . . ?
C16 C15 C14 119.5(11) . . ?
C16 C15 C18 123.3(11) . . ?
C14 C15 C18 117.1(11) . . ?
C15 C16 C17 118.5(11) . . ?
C12 C17 C16 121.2(17) . . ?
C23 C18 C19 117.7(9) . . ?
C23 C18 C15 123.1(9) . . ?
C19 C18 C15 119.2(8) . . ?
C20A C19 C18 121.5(9) . . ?
C19 C20A C21 117.9(9) . . ?
C19 C20A C24 119.1(8) . . ?
C21 C20A C24 122.7(9) . . ?
C20A C21 C22 123.1(9) . . ?
C23 C22 C21 117.3(8) . . ?
C23 C22 C31 121.4(8) . . ?
C21 C22 C31 121.0(8) . . ?
C22 C23 C18 122.3(9) . . ?
C29 C24 C25 117.8(10) . . ?
C29 C24 C20A 122.3(10) . . ?
C25 C24 C20A 119.7(11) . . ?
C24 C25 C26 119.4(13) . . ?
C27 C26 C25 123.6(17) . . ?
C26 C27 C28 118.2(15) . . ?
C26 C27 C30 123(2) . . ?
C28 C27 C30 119.0(18) . . ?
C29 C28 C27 117.3(13) . . ?
C24 C29 C28 123.0(11) . . ?
O3 C30 O4 126.3(13) . . ?
O3 C30 C27 117.7(15) . . ?
O4 C30 C27 115.9(15) . . ?
O3 C30 Zn1 81.7(8) . 6_575 ?
O4 C30 Zn1 44.8(7) . 6_575 ?
C27 C30 Zn1 160.0(13) . 6_575 ?
C36 C31 C32 119.8(9) . . ?
C36 C31 C22 123.0(10) . . ?
C32 C31 C22 117.2(9) . . ?
C33 C32 C31 119.2(9) . . ?
C32 C33 C34 121.7(9) . . ?
C32 C33 C33 75.3(6) . 2_756 ?
C34 C33 C33 158.9(5) . 2_756 ?
C35 C34 C37 123.3(12) . . ?
C35 C34 C33 116.5(10) . . ?
C37 C34 C33 119.7(10) . . ?
C34 C35 C36 121.5(10) . . ?
C31 C36 C35 121.3(10) . . ?
O6 C37 O5 128.9(16) . . ?
O6 C37 C34 112.4(14) . . ?
O5 C37 C34 117.9(13) . . ?
C11X O1X Zn1 128.9(14) . . ?
C11X O2X Zn2 134.7(17) . . ?
Zn1 O3X Zn2 100.1(4) 6_575 5_777 ?
O2X C11X O1X 123(2) . . ?
O2X C11X C12X 115.2(18) . . ?
O1X C11X C12X 119.9(17) . . ?
C13X C12X C17X 118(2) . . ?
C13X C12X C11X 120.9(17) . . ?
C17X C12X C11X 121(2) . . ?
C14X C13X C12X 123.3(15) . . ?
C13X C14X C15X 118.2(12) . . ?
C16X C15X C14X 119.1(10) . . ?
C16X C15X C18X 122.6(10) . . ?
C14X C15X C18X 118.2(10) . . ?
C17X C16X C15X 120.0(11) . . ?
C16X C17X C12X 121.7(16) . . ?
C23X C18X C19X 119.9(9) . . ?
C23X C18X C15X 121.2(9) . . ?
C19X C18X C15X 118.7(8) . . ?
C20X C19X C18X 120.1(8) . . ?
C19X C20X C21X 120.9(9) . . ?
C19X C20X C24X 120.4(8) . . ?
C21X C20X C24X 118.4(8) . . ?
C20X C21X C22X 120.5(8) . . ?
C23X C22X C21X 118.5(8) . . ?
C23X C22X C31X 120.4(8) . . ?
C21X C22X C31X 121.1(8) . . ?
C18X C23X C22X 120.1(9) . . ?
C29X C24X C25X 118.1(10) . . ?
C29X C24X C20X 121.1(9) . . ?
C25X C24X C20X 120.7(10) . . ?
C26X C25X C24X 120.3(12) . . ?
C25X C26X C27X 120.0(14) . . ?
C28X C27X C26X 122.3(16) . . ?
C28X C27X C30X 118.0(19) . . ?
C26X C27X C30X 119.6(18) . . ?
C27X C28X C29X 117.7(14) . . ?
C24X C29X C28X 121.5(10) . . ?
O3X C30X O4X 118.3(12) . . ?
O3X C30X C27X 123.0(14) . . ?
O4X C30X C27X 118.6(13) . . ?
C32X C31X C36X 118.6(9) . . ?
C32X C31X C22X 123.4(9) . . ?
C36X C31X C22X 117.9(8) . . ?
C31X C32X C33X 121.0(8) . . ?
C34X C33X C32X 120.7(9) . . ?
C33X C34X C35X 119.4(11) . . ?
C33X C34X C37X 122.4(11) . . ?
C35X C34X C37X 118.0(11) . . ?
C36X C35X C34X 119.6(10) . . ?
C35X C36X C31X 120.5(9) . . ?
O5X C37X O6X 122.9(15) . . ?
O5X C37X C34X 120.3(14) . . ?
O6X C37X C34X 116.1(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.785(7) 8_466 ?
Zn1 O4 1.910(11) 6_576 ?
Zn1 O1 1.922(16) . ?
Zn1 O1X 1.949(17) . ?
Zn1 N1 2.034(5) . ?
Zn1 O3X 2.093(10) 6_576 ?
Zn1 O5X 2.130(9) 8_466 ?
Zn1 O4X 2.268(12) 6_576 ?
Zn1 C30X 2.532(14) 6_576 ?
Zn1 C30 2.587(14) 6_576 ?
Zn2 O3 1.985(10) 5_777 ?
Zn2 O3 1.985(10) 6_576 ?
Zn2 O6X 2.016(12) 8_466 ?
Zn2 O6X 2.016(12) 7_767 ?
Zn2 O2X 2.058(15) 2_757 ?
Zn2 O2X 2.058(15) . ?
Zn2 O2 2.111(15) 2_757 ?
Zn2 O2 2.111(15) . ?
Zn2 O6 2.189(14) 8_466 ?
Zn2 O6 2.189(14) 7_767 ?
Zn2 O3X 2.326(10) 5_777 ?
Zn2 O3X 2.326(10) 6_576 ?
N1 C1 1.336(8) . ?
N1 C5 1.352(7) . ?
C1 C2 1.404(9) . ?
C2 C3 1.448(8) . ?
C3 C4 1.378(8) . ?
C3 C6 1.444(8) . ?
C4 C5 1.353(8) . ?
C6 C7 1.352(8) . ?
C7 C8 1.449(8) . ?
C8 C10 1.359(8) . ?
C8 C9 1.407(8) . ?
C9 C10 1.381(8) 5_577 ?
O1 C11 1.270(7) . ?
O2 C11 1.264(7) . ?
O3 C30 1.253(7) . ?
O4 C30 1.262(7) . ?
O5 C37 1.208(16) . ?
O6 C37 1.206(17) . ?
C11 C12 1.46(4) . ?
C12 C17 1.34(3) . ?
C12 C13 1.39(3) . ?
C13 C14 1.36(2) . ?
C14 C15 1.438(16) . ?
C15 C16 1.409(16) . ?
C15 C18 1.480(14) . ?
C16 C17 1.417(19) . ?
C18 C23 1.392(12) . ?
C18 C19 1.419(13) . ?
C19 C20A 1.383(13) . ?
C20A C21 1.389(12) . ?
C20A C24 1.470(13) . ?
C21 C22 1.392(12) . ?
C22 C23 1.391(13) . ?
C22 C31 1.483(12) . ?
C24 C29 1.351(15) . ?
C24 C25 1.371(16) . ?
C25 C26 1.38(2) . ?
C26 C27 1.31(3) . ?
C27 C28 1.42(3) . ?
C27 C30 1.509(10) . ?
C28 C29 1.395(16) . ?
C31 C36 1.335(15) . ?
C31 C32 1.452(13) . ?
C32 C33 1.344(11) . ?
C33 C34 1.479(14) . ?
C33 C33 1.948(19) 2_756 ?
C34 C35 1.363(15) . ?
C34 C37 1.47(2) . ?
C35 C36 1.423(15) . ?
O1X C11X 1.269(7) . ?
O2X C11X 1.263(8) . ?
O3X C30X 1.259(7) . ?
O4X C30X 1.261(8) . ?
O5X C37X 1.253(17) . ?
O6X C37X 1.297(19) . ?
C11X C12X 1.55(4) . ?
C12X C13X 1.38(3) . ?
C12X C17X 1.43(3) . ?
C13X C14X 1.37(2) . ?
C14X C15X 1.431(16) . ?
C15X C16X 1.425(17) . ?
C15X C18X 1.501(14) . ?
C16X C17X 1.34(2) . ?
C18X C23X 1.392(13) . ?
C18X C19X 1.408(14) . ?
C19X C20X 1.357(13) . ?
C20X C21X 1.372(12) . ?
C20X C24X 1.482(13) . ?
C21X C22X 1.424(12) . ?
C22X C23X 1.393(12) . ?
C22X C31X 1.497(12) . ?
C24X C29X 1.387(15) . ?
C24X C25X 1.430(15) . ?
C25X C26X 1.34(2) . ?
C26X C27X 1.39(3) . ?
C27X C28X 1.37(3) . ?
C27X C30X 1.543(18) . ?
C28X C29X 1.392(16) . ?
C31X C32X 1.350(12) . ?
C31X C36X 1.394(14) . ?
C32X C33X 1.404(11) . ?
C33X C34X 1.326(14) . ?
C34X C35X 1.413(15) . ?
C34X C37X 1.47(2) . ?
C35X C36X 1.373(12) . ?
