#------------------------------------------------------------------------------
#$Date: 2022-06-28 01:33:40 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/51/7245102.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_7245102
loop_
_publ_author_name
'Gu, Wen-Jun'
'Gu, Jinzhong'
'Kirillova, Marina'
'Kirillov, Alexander'
_publ_section_title
;
 Zn(II) metal-organic architectures from ether-bridged tetracarboxylate
 linkers: assembly, structural variety and catalytic features
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00722C
_journal_year                    2022
_chemical_formula_sum            'C52 H38 N4 O21 Zn2'
_chemical_formula_weight         1185.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.123(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2368(6)
_cell_length_b                   21.9026(9)
_cell_length_c                   14.2576(6)
_cell_measurement_reflns_used    25826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.191
_cell_measurement_theta_min      3.388
_cell_volume                     5070.4(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.191
_diffrn_reflns_theta_min         3.388
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.735
_exptl_transmission_factor_min   0.715
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²+1.6696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4970
_reflns_number_total             9460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00722c1.cif
_cod_data_source_block           475-9Zn2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245102
_shelx_shelxl_version_number     2014/7
_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   0.700
_shelx_estimated_absorpt_t_max   0.749
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn2 Zn 1.03990(4) 0.15508(3) -0.07972(4) 0.04116(18) Uani 1 1 d . . . . .
O11 O 0.95432(19) 0.17472(14) 0.0177(2) 0.0423(8) Uani 1 1 d . . . . .
O12 O 1.0568(2) 0.16897(16) 0.1181(3) 0.0542(10) Uani 1 1 d . . . . .
O13 O 0.9495(3) 0.05432(16) 0.1416(3) 0.0660(11) Uani 1 1 d . . . . .
O14 O 0.9308(3) 0.03822(16) 0.2941(3) 0.0731(12) Uani 1 1 d . . . . .
H14 H 0.9446 0.0033 0.2805 0.110 Uiso 1 1 d R U . . .
O15 O 0.92043(18) 0.28717(13) 0.1401(2) 0.0366(7) Uani 1 1 d . . . . .
O16 O 0.96731(19) 0.34690(14) 0.3080(2) 0.0450(8) Uani 1 1 d . . . . .
O17 O 1.0216(2) 0.43179(15) 0.2538(3) 0.0573(10) Uani 1 1 d . . . . .
O18 O 0.6465(3) 0.44468(18) -0.0077(3) 0.0863(15) Uani 1 1 d . . . . .
O19 O 0.6621(2) 0.34346(16) -0.0212(2) 0.0519(9) Uani 1 1 d . . . . .
H19 H 0.6151 0.3452 -0.0424 0.078 Uiso 1 1 d R U . . .
O20 O 1.0253(2) 0.06221(14) -0.0410(2) 0.0557(10) Uani 1 1 d . . . . .
H20A H 0.9825 0.0578 -0.0054 0.084 Uiso 1 1 d R U . . .
H20B H 1.0133 0.0407 -0.0900 0.084 Uiso 1 1 d R U . . .
N3 N 1.0799(3) 0.2460(2) -0.0968(3) 0.0567(12) Uani 1 1 d . . . . .
N4 N 1.1638(3) 0.1428(2) -0.1064(3) 0.0565(12) Uani 1 1 d . . . . .
C27 C 0.9832(3) 0.17462(19) 0.1008(3) 0.0378(11) Uani 1 1 d . . . . .
C28 C 0.9210(3) 0.1829(2) 0.1785(3) 0.0340(10) Uani 1 1 d . . . . .
C29 C 0.8953(3) 0.1348(2) 0.2354(3) 0.0418(12) Uani 1 1 d . . . . .
C30 C 0.8387(3) 0.1446(2) 0.3062(4) 0.0507(13) Uani 1 1 d . . . . .
H30 H 0.8218 0.1122 0.3437 0.061 Uiso 1 1 calc R U . . .
C31 C 0.8074(3) 0.2020(2) 0.3211(4) 0.0483(13) Uani 1 1 d . . . . .
H31 H 0.7686 0.2083 0.3680 0.058 Uiso 1 1 calc R U . . .
C32 C 0.8333(3) 0.2506(2) 0.2667(3) 0.0419(11) Uani 1 1 d . . . . .
H32 H 0.8128 0.2895 0.2780 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8896(3) 0.24110(19) 0.1956(3) 0.0352(10) Uani 1 1 d . . . . .
C34 C 0.8740(3) 0.34150(19) 0.1336(3) 0.0353(10) Uani 1 1 d . . . . .
C35 C 0.9008(3) 0.3935(2) 0.1797(3) 0.0378(11) Uani 1 1 d . . . . .
C36 C 0.8582(3) 0.4478(2) 0.1651(4) 0.0525(14) Uani 1 1 d . . . . .
H36 H 0.8757 0.4834 0.1946 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7905(3) 0.4489(2) 0.1072(4) 0.0517(14) Uani 1 1 d . . . . .
H37 H 0.7632 0.4857 0.0971 0.062 Uiso 1 1 calc R U . . .
C38 C 0.7619(3) 0.3963(2) 0.0634(3) 0.0446(12) Uani 1 1 d . . . . .
C39 C 0.8064(3) 0.3423(2) 0.0765(3) 0.0374(10) Uani 1 1 d . . . . .
H39 H 0.7899 0.3068 0.0462 0.045 Uiso 1 1 calc R U . . .
C40 C 0.9275(3) 0.0717(2) 0.2172(4) 0.0494(13) Uani 1 1 d . . . . .
C41 C 0.9687(3) 0.3913(2) 0.2520(3) 0.0386(11) Uani 1 1 d . . . . .
C42 C 0.6845(3) 0.3980(2) 0.0081(4) 0.0499(13) Uani 1 1 d . . . . .
C43 C 1.0339(4) 0.2950(3) -0.0905(5) 0.079(2) Uani 1 1 d . . . . .
H43 H 0.9790 0.2910 -0.0732 0.095 Uiso 1 1 calc R U . . .
C44 C 1.0654(6) 0.3532(3) -0.1089(6) 0.109(3) Uani 1 1 d . . . . .
H44 H 1.0320 0.3876 -0.1051 0.130 Uiso 1 1 calc R U . . .
C45 C 1.1460(7) 0.3580(4) -0.1325(6) 0.116(4) Uani 1 1 d . . . . .
H45 H 1.1684 0.3963 -0.1449 0.140 Uiso 1 1 calc R U . . .
C46 C 1.1948(5) 0.3074(4) -0.1383(5) 0.095(3) Uani 1 1 d . . . . .
H46 H 1.2503 0.3110 -0.1536 0.114 Uiso 1 1 calc R U . . .
C47 C 1.1604(4) 0.2506(3) -0.1210(4) 0.0635(17) Uani 1 1 d . . . . .
C48 C 1.2066(4) 0.1931(3) -0.1274(4) 0.0657(17) Uani 1 1 d . . . . .
C49 C 1.2898(4) 0.1909(4) -0.1528(5) 0.090(2) Uani 1 1 d . . . . .
H49 H 1.3192 0.2264 -0.1652 0.108 Uiso 1 1 calc R U . . .
C50 C 1.3264(5) 0.1352(5) -0.1586(6) 0.119(4) Uani 1 1 d . . . . .
H50 H 1.3809 0.1324 -0.1780 0.143 Uiso 1 1 calc R U . . .
C51 C 1.2837(5) 0.0829(4) -0.1363(6) 0.118(3) Uani 1 1 d . . . . .
H51 H 1.3087 0.0447 -0.1383 0.142 Uiso 1 1 calc R U . . .
C52 C 1.2013(4) 0.0896(3) -0.1105(5) 0.084(2) Uani 1 1 d . . . . .
H52 H 1.1715 0.0548 -0.0953 0.101 Uiso 1 1 calc R U . . .
Zn1 Zn 0.42439(4) 0.15764(3) 0.52802(5) 0.0504(2) Uani 1 1 d . . . . .
O1 O 0.8311(2) 0.43937(17) 0.4373(3) 0.0762(13) Uani 1 1 d . . . . .
O2 O 0.8020(2) 0.34177(16) 0.4660(2) 0.0534(9) Uani 1 1 d . . . . .
H2 H 0.8494 0.3414 0.4859 0.080 Uiso 1 1 d R U . . .
O3 O 0.4433(2) 0.43311(16) 0.1920(3) 0.0703(12) Uani 1 1 d . . . . .
O4 O 0.5036(2) 0.35338(15) 0.1302(2) 0.0475(9) Uani 1 1 d . . . . .
O5 O 0.54358(19) 0.29269(14) 0.2981(2) 0.0425(8) Uani 1 1 d . . . . .
O6 O 0.5901(3) 0.03003(17) 0.2157(3) 0.0928(16) Uani 1 1 d . . . . .
H1 H 0.5703 -0.0024 0.2335 0.139 Uiso 1 1 calc R U . . .
O7 O 0.4932(3) 0.06650(17) 0.3046(3) 0.0714(12) Uani 1 1 d . . . . .
O8 O 0.50987(19) 0.17224(15) 0.4294(2) 0.0447(8) Uani 1 1 d . . . . .
O9 O 0.4087(2) 0.19007(18) 0.3288(3) 0.0612(10) Uani 1 1 d . . . . .
O10 O 0.4066(3) 0.07047(18) 0.4702(3) 0.0927(16) Uani 1 1 d . . . . .
H10A H 0.4366 0.0422 0.4994 0.139 Uiso 1 1 d R U . . .
H10B H 0.4266 0.0691 0.4125 0.139 Uiso 1 1 d R U . . .
N1 N 0.4011(3) 0.2523(2) 0.5467(3) 0.0654(14) Uani 1 1 d . . . . .
N2 N 0.3038(3) 0.1585(3) 0.5758(4) 0.0735(16) Uani 1 1 d . . . . .
C1 C 0.4823(3) 0.1824(2) 0.3469(4) 0.0419(12) Uani 1 1 d . . . . .
C2 C 0.5465(3) 0.1873(2) 0.2708(3) 0.0378(11) Uani 1 1 d . . . . .
C3 C 0.5795(3) 0.1369(2) 0.2252(4) 0.0441(12) Uani 1 1 d . . . . .
C4 C 0.6382(3) 0.1443(2) 0.1562(4) 0.0523(14) Uani 1 1 d . . . . .
H4 H 0.6598 0.1102 0.1261 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6649(3) 0.2022(2) 0.1318(4) 0.0490(13) Uani 1 1 d . . . . .
H5 H 0.7038 0.2071 0.0846 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6335(3) 0.2526(2) 0.1779(3) 0.0431(12) Uani 1 1 d . . . . .
H6 H 0.6509 0.2917 0.1618 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5762(3) 0.2444(2) 0.2481(3) 0.0368(11) Uani 1 1 d . . . . .
C8 C 0.5926(3) 0.3444(2) 0.3061(3) 0.0369(10) Uani 1 1 d . . . . .
C9 C 0.5684(3) 0.3974(2) 0.2594(3) 0.0413(12) Uani 1 1 d . . . . .
C10 C 0.6143(3) 0.4502(2) 0.2734(4) 0.0500(13) Uani 1 1 d . . . . .
H10 H 0.5982 0.4863 0.2445 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6840(3) 0.4497(2) 0.3301(4) 0.0519(14) Uani 1 1 d . . . . .
H11 H 0.7148 0.4852 0.3378 0.062 Uiso 1 1 calc R U . . .
C12 C 0.7077(3) 0.3967(2) 0.3751(4) 0.0445(12) Uani 1 1 d . . . . .
C13 C 0.6608(3) 0.3445(2) 0.3638(3) 0.0400(11) Uani 1 1 d . . . . .
H13 H 0.6754 0.3090 0.3955 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5497(3) 0.0746(2) 0.2521(4) 0.0535(14) Uani 1 1 d . . . . .
C15 C 0.5000(3) 0.3962(2) 0.1883(4) 0.0439(12) Uani 1 1 d . . . . .
C16 C 0.7858(3) 0.3958(2) 0.4298(4) 0.0493(13) Uani 1 1 d . . . . .
C17 C 0.2590(4) 0.1090(4) 0.5907(5) 0.098(3) Uani 1 1 d . . . . .
H17 H 0.2816 0.0705 0.5804 0.118 Uiso 1 1 calc R U . . .
C18 C 0.1771(5) 0.1145(6) 0.6222(7) 0.138(5) Uani 1 1 d . . . . .
H18 H 0.1465 0.0797 0.6354 0.165 Uiso 1 1 calc R U . . .
C19 C 0.1436(5) 0.1695(7) 0.6330(7) 0.153(6) Uani 1 1 d . . . . .
H19A H 0.0881 0.1726 0.6485 0.184 Uiso 1 1 calc R U . . .
C20 C 0.1889(5) 0.2212(5) 0.6217(5) 0.117(4) Uani 1 1 d . . . . .
H20 H 0.1669 0.2597 0.6326 0.141 Uiso 1 1 calc R U . . .
C21 C 0.2708(4) 0.2133(4) 0.5927(4) 0.077(2) Uani 1 1 d . . . . .
C22 C 0.3249(5) 0.2652(4) 0.5800(4) 0.080(2) Uani 1 1 d . . . . .
C23 C 0.3028(7) 0.3248(5) 0.5999(6) 0.119(4) Uani 1 1 d . . . . .
H23 H 0.2503 0.3334 0.6223 0.143 Uiso 1 1 calc R U . . .
C24 C 0.3573(8) 0.3703(5) 0.5869(7) 0.137(5) Uani 1 1 d . . . . .
H24 H 0.3429 0.4101 0.6028 0.164 Uiso 1 1 calc R U . . .
C25 C 0.4353(6) 0.3585(4) 0.5498(6) 0.120(4) Uani 1 1 d . . . . .
H25 H 0.4729 0.3897 0.5384 0.144 Uiso 1 1 calc R U . . .
C26 C 0.4541(5) 0.2968(3) 0.5306(5) 0.082(2) Uani 1 1 d . . . . .
H26 H 0.5054 0.2871 0.5058 0.099 Uiso 1 1 calc R U . . .
O21 O 0.1616(3) 0.06265(19) 0.1564(3) 0.0995(17) Uani 1 1 d . . . . .
H21A H 0.1215 0.0857 0.1416 0.149 Uiso 1 1 d R U . . .
H21B H 0.1583 0.0328 0.1185 0.149 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Zn2 O11 98.71(13) 4_565 . ?
O16 Zn2 N4 115.14(16) 4_565 . ?
O11 Zn2 N4 145.98(16) . . ?
O16 Zn2 N3 96.30(15) 4_565 . ?
O11 Zn2 N3 95.24(17) . . ?
N4 Zn2 N3 78.53(19) . . ?
O16 Zn2 O20 97.02(13) 4_565 . ?
O11 Zn2 O20 86.98(13) . . ?
N4 Zn2 O20 91.89(17) . . ?
N3 Zn2 O20 166.01(15) . . ?
C27 O11 Zn2 112.9(3) . . ?
C40 O14 H14 109.5 . . ?
C33 O15 C34 117.4(3) . . ?
C41 O16 Zn2 121.1(3) . 4_566 ?
C42 O19 H19 109.3 . . ?
Zn2 O20 H20A 110.4 . . ?
Zn2 O20 H20B 109.7 . . ?
H20A O20 H20B 103.5 . . ?
C43 N3 C47 120.4(6) . . ?
C43 N3 Zn2 126.1(5) . . ?
C47 N3 Zn2 113.4(4) . . ?
C52 N4 C48 118.6(6) . . ?
C52 N4 Zn2 125.0(4) . . ?
C48 N4 Zn2 116.2(4) . . ?
O12 C27 O11 123.0(5) . . ?
O12 C27 C28 121.1(4) . . ?
O11 C27 C28 115.9(4) . . ?
C29 C28 C33 118.6(4) . . ?
C29 C28 C27 122.6(4) . . ?
C33 C28 C27 118.8(4) . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 C40 119.3(4) . . ?
C30 C29 C40 120.1(4) . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
O15 C33 C32 123.6(4) . . ?
O15 C33 C28 115.8(4) . . ?
C32 C33 C28 120.5(4) . . ?
C39 C34 C35 121.6(4) . . ?
C39 C34 O15 118.6(4) . . ?
C35 C34 O15 119.7(4) . . ?
C34 C35 C36 118.5(4) . . ?
C34 C35 C41 121.8(4) . . ?
C36 C35 C41 119.4(4) . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 121.4(5) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 118.0(4) . . ?
C37 C38 C42 120.0(4) . . ?
C39 C38 C42 121.9(4) . . ?
C34 C39 C38 120.3(4) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
O13 C40 O14 123.9(5) . . ?
O13 C40 C29 123.6(5) . . ?
O14 C40 C29 112.4(5) . . ?
O17 C41 O16 123.7(4) . . ?
O17 C41 C35 119.9(4) . . ?
O16 C41 C35 116.3(4) . . ?
O18 C42 O19 124.4(5) . . ?
O18 C42 C38 123.3(5) . . ?
O19 C42 C38 112.3(4) . . ?
N3 C43 C44 121.6(7) . . ?
N3 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 118.1(8) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C44 C45 C46 120.9(8) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 118.9(8) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
N3 C47 C46 120.1(7) . . ?
N3 C47 C48 116.4(5) . . ?
C46 C47 C48 123.5(7) . . ?
N4 C48 C49 122.1(7) . . ?
N4 C48 C47 115.3(5) . . ?
C49 C48 C47 122.7(7) . . ?
C50 C49 C48 118.0(8) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C49 C50 C51 120.9(7) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 117.1(8) . . ?
C50 C51 H51 121.4 . . ?
C52 C51 H51 121.4 . . ?
N4 C52 C51 123.3(7) . . ?
N4 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
O4 Zn1 O8 94.98(14) 4_566 . ?
O4 Zn1 N2 112.09(17) 4_566 . ?
O8 Zn1 N2 152.23(17) . . ?
O4 Zn1 O10 105.65(16) 4_566 . ?
O8 Zn1 O10 87.96(15) . . ?
N2 Zn1 O10 90.5(2) . . ?
O4 Zn1 N1 98.28(16) 4_566 . ?
O8 Zn1 N1 93.21(17) . . ?
N2 Zn1 N1 77.4(2) . . ?
O10 Zn1 N1 155.85(19) . . ?
C16 O2 H2 109.4 . . ?
C15 O4 Zn1 123.6(3) . 4_565 ?
C7 O5 C8 116.5(3) . . ?
C14 O6 H1 109.5 . . ?
C1 O8 Zn1 115.6(3) . . ?
Zn1 O10 H10A 112.0 . . ?
Zn1 O10 H10B 110.2 . . ?
H10A O10 H10B 102.1 . . ?
C26 N1 C22 120.2(6) . . ?
C26 N1 Zn1 125.5(5) . . ?
C22 N1 Zn1 114.2(5) . . ?
C17 N2 C21 119.1(6) . . ?
C17 N2 Zn1 124.4(5) . . ?
C21 N2 Zn1 116.5(5) . . ?
O9 C1 O8 123.6(5) . . ?
O9 C1 C2 120.6(5) . . ?
O8 C1 C2 115.7(4) . . ?
C3 C2 C7 118.3(4) . . ?
C3 C2 C1 123.2(4) . . ?
C7 C2 C1 118.4(4) . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 C14 118.6(5) . . ?
C4 C3 C14 120.8(5) . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C2 C7 O5 115.9(4) . . ?
C2 C7 C6 121.7(4) . . ?
O5 C7 C6 122.4(4) . . ?
C13 C8 C9 120.7(4) . . ?
C13 C8 O5 120.6(4) . . ?
C9 C8 O5 118.6(4) . . ?
C8 C9 C10 118.2(4) . . ?
C8 C9 C15 121.0(4) . . ?
C10 C9 C15 120.5(4) . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 C16 119.4(5) . . ?
C13 C12 C16 121.3(4) . . ?
C8 C13 C12 120.8(4) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O7 C14 O6 122.0(5) . . ?
O7 C14 C3 122.9(5) . . ?
O6 C14 C3 115.1(5) . . ?
O3 C15 O4 123.9(5) . . ?
O3 C15 C9 120.9(5) . . ?
O4 C15 C9 115.1(4) . . ?
O1 C16 O2 123.5(5) . . ?
O1 C16 C12 123.6(5) . . ?
O2 C16 C12 112.8(4) . . ?
N2 C17 C18 119.9(9) . . ?
N2 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.1(10) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 121.2(9) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C21 116.4(10) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 H20 121.8 . . ?
N2 C21 C20 123.0(8) . . ?
N2 C21 C22 116.0(6) . . ?
C20 C21 C22 121.0(8) . . ?
N1 C22 C23 120.4(9) . . ?
N1 C22 C21 115.7(6) . . ?
C23 C22 C21 123.8(8) . . ?
C24 C23 C22 119.9(10) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.8(10) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 116.5(9) . . ?
C24 C25 H25 121.7 . . ?
C26 C25 H25 121.7 . . ?
N1 C26 C25 122.0(8) . . ?
N1 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
H21A O21 H21B 104.5 . . ?
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
Zn2 O16 1.986(3) 4_565 ?
Zn2 O11 2.013(3) . ?
Zn2 N4 2.066(4) . ?
Zn2 N3 2.109(4) . ?
Zn2 O20 2.121(3) . ?
O11 C27 1.273(5) . ?
O12 C27 1.226(5) . ?
O13 C40 1.198(6) . ?
O14 C40 1.320(6) . ?
O14 H14 0.8201 . ?
O15 C33 1.377(5) . ?
O15 C34 1.412(5) . ?
O16 C41 1.259(5) . ?
O16 Zn2 1.986(3) 4_566 ?
O17 C41 1.234(5) . ?
O18 C42 1.215(6) . ?
O19 C42 1.316(6) . ?
O19 H19 0.8201 . ?
O20 H20A 0.8656 . ?
O20 H20B 0.8651 . ?
N3 C43 1.311(7) . ?
N3 C47 1.356(7) . ?
N4 C52 1.316(7) . ?
N4 C48 1.337(7) . ?
C27 C28 1.511(6) . ?
C28 C29 1.393(6) . ?
C28 C33 1.396(6) . ?
C29 C30 1.382(6) . ?
C29 C40 1.501(6) . ?
C30 C31 1.375(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9300 . ?
C34 C39 1.365(6) . ?
C34 C35 1.384(6) . ?
C35 C36 1.392(6) . ?
C35 C41 1.508(6) . ?
C36 C37 1.374(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.399(6) . ?
C38 C42 1.483(7) . ?
C39 H39 0.9300 . ?
C43 C44 1.399(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.357(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.386(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.469(8) . ?
C48 C49 1.400(8) . ?
C49 C50 1.359(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.377(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.395(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
Zn1 O4 1.956(3) 4_566 ?
Zn1 O8 2.003(3) . ?
Zn1 N2 2.075(5) . ?
Zn1 O10 2.099(4) . ?
Zn1 N1 2.125(5) . ?
O1 C16 1.210(6) . ?
O2 C16 1.317(6) . ?
O2 H2 0.8200 . ?
O3 C15 1.227(5) . ?
O4 C15 1.253(6) . ?
O4 Zn1 1.956(3) 4_565 ?
O5 C7 1.382(5) . ?
O5 C8 1.389(5) . ?
O6 C14 1.286(6) . ?
O6 H1 0.8200 . ?
O7 C14 1.198(6) . ?
O8 C1 1.278(5) . ?
O9 C1 1.234(5) . ?
O10 H10A 0.8892 . ?
O10 H10B 0.8855 . ?
N1 C26 1.320(8) . ?
N1 C22 1.355(8) . ?
N2 C17 1.324(8) . ?
N2 C21 1.336(8) . ?
C1 C2 1.509(6) . ?
C2 C3 1.389(6) . ?
C2 C7 1.380(6) . ?
C3 C4 1.379(7) . ?
C3 C14 1.498(7) . ?
C4 C5 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(6) . ?
C6 H6 0.9300 . ?
C8 C13 1.377(6) . ?
C8 C9 1.393(6) . ?
C9 C10 1.391(6) . ?
C9 C15 1.502(6) . ?
C10 C11 1.389(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(6) . ?
C12 C16 1.486(7) . ?
C13 H13 0.9300 . ?
C17 C18 1.410(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.330(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.361(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.403(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.450(10) . ?
C22 C23 1.383(10) . ?
C23 C24 1.346(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.398(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.414(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O21 H21A 0.8499 . ?
O21 H21B 0.8502 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O21 H21B O1 0.85 2.20 3.015(6) 159.9 2_645
O21 H21A O12 0.85 2.13 2.934(5) 157.5 1_455
C20 H20 O12 0.93 2.38 3.224(9) 150.4 4_466
C17 H17 O10 0.93 2.57 3.070(9) 114.1 .
O10 H10B O7 0.89 1.88 2.753(6) 166.5 .
O6 H1 O3 0.82 1.78 2.556(5) 157.0 2_645
O2 H2 O11 0.82 1.80 2.605(4) 168.1 4_566
C52 H52 O20 0.93 2.50 3.087(8) 120.9 .
C51 H51 O6 0.93 2.57 3.407(8) 149.9 3_755
C49 H49 O9 0.93 2.34 3.254(8) 168.7 4_665
C46 H46 O9 0.93 2.58 3.505(9) 170.3 4_665
O20 H20B O17 0.87 2.31 2.930(5) 128.6 4_565
O20 H20B O13 0.87 2.29 2.957(5) 134.1 3_755
O20 H20A O1 0.87 2.59 3.167(5) 125.0 4_565
O20 H20A O13 0.87 2.17 2.887(5) 140.5 .
O19 H19 O8 0.82 1.80 2.591(4) 162.9 4_565
O14 H14 O17 0.82 1.73 2.550(5) 176.0 2_745
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 O11 C27 O12 6.6(6) . . . . ?
Zn2 O11 C27 C28 -174.2(3) . . . . ?
O12 C27 C28 C29 -75.6(6) . . . . ?
O11 C27 C28 C29 105.2(5) . . . . ?
O12 C27 C28 C33 102.6(5) . . . . ?
O11 C27 C28 C33 -76.6(5) . . . . ?
C33 C28 C29 C30 1.2(7) . . . . ?
C27 C28 C29 C30 179.5(4) . . . . ?
C33 C28 C29 C40 179.2(4) . . . . ?
C27 C28 C29 C40 -2.6(7) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C40 C29 C30 C31 -178.1(5) . . . . ?
C29 C30 C31 C32 -1.2(8) . . . . ?
C30 C31 C32 C33 1.4(8) . . . . ?
C34 O15 C33 C32 -21.7(6) . . . . ?
C34 O15 C33 C28 160.6(4) . . . . ?
C31 C32 C33 O15 -177.9(4) . . . . ?
C31 C32 C33 C28 -0.4(7) . . . . ?
C29 C28 C33 O15 176.8(4) . . . . ?
C27 C28 C33 O15 -1.5(6) . . . . ?
C29 C28 C33 C32 -0.9(7) . . . . ?
C27 C28 C33 C32 -179.3(4) . . . . ?
C33 O15 C34 C39 -78.1(5) . . . . ?
C33 O15 C34 C35 106.3(5) . . . . ?
C39 C34 C35 C36 -1.4(7) . . . . ?
O15 C34 C35 C36 174.0(4) . . . . ?
C39 C34 C35 C41 172.3(4) . . . . ?
O15 C34 C35 C41 -12.2(7) . . . . ?
C34 C35 C36 C37 1.0(8) . . . . ?
C41 C35 C36 C37 -172.9(5) . . . . ?
C35 C36 C37 C38 1.2(9) . . . . ?
C36 C37 C38 C39 -2.8(8) . . . . ?
C36 C37 C38 C42 174.6(5) . . . . ?
C35 C34 C39 C38 -0.3(7) . . . . ?
O15 C34 C39 C38 -175.8(4) . . . . ?
C37 C38 C39 C34 2.4(7) . . . . ?
C42 C38 C39 C34 -175.0(5) . . . . ?
C28 C29 C40 O13 -27.4(8) . . . . ?
C30 C29 C40 O13 150.6(6) . . . . ?
C28 C29 C40 O14 151.0(5) . . . . ?
C30 C29 C40 O14 -31.0(7) . . . . ?
Zn2 O16 C41 O17 10.7(7) 4_566 . . . ?
Zn2 O16 C41 C35 -169.2(3) 4_566 . . . ?
C34 C35 C41 O17 139.0(5) . . . . ?
C36 C35 C41 O17 -47.3(7) . . . . ?
C34 C35 C41 O16 -41.1(7) . . . . ?
C36 C35 C41 O16 132.6(5) . . . . ?
C37 C38 C42 O18 5.9(9) . . . . ?
C39 C38 C42 O18 -176.8(5) . . . . ?
C37 C38 C42 O19 -174.0(5) . . . . ?
C39 C38 C42 O19 3.3(7) . . . . ?
C47 N3 C43 C44 0.6(10) . . . . ?
Zn2 N3 C43 C44 -175.9(5) . . . . ?
N3 C43 C44 C45 -1.0(12) . . . . ?
C43 C44 C45 C46 0.2(13) . . . . ?
C44 C45 C46 C47 1.0(13) . . . . ?
C43 N3 C47 C46 0.6(9) . . . . ?
Zn2 N3 C47 C46 177.5(4) . . . . ?
C43 N3 C47 C48 -179.3(5) . . . . ?
Zn2 N3 C47 C48 -2.5(6) . . . . ?
C45 C46 C47 N3 -1.4(10) . . . . ?
C45 C46 C47 C48 178.6(7) . . . . ?
C52 N4 C48 C49 -0.3(9) . . . . ?
Zn2 N4 C48 C49 -175.9(5) . . . . ?
C52 N4 C48 C47 -179.9(5) . . . . ?
Zn2 N4 C48 C47 4.6(6) . . . . ?
N3 C47 C48 N4 -1.3(8) . . . . ?
C46 C47 C48 N4 178.7(5) . . . . ?
N3 C47 C48 C49 179.1(5) . . . . ?
C46 C47 C48 C49 -0.8(9) . . . . ?
N4 C48 C49 C50 2.0(10) . . . . ?
C47 C48 C49 C50 -178.5(7) . . . . ?
C48 C49 C50 C51 -2.7(13) . . . . ?
C49 C50 C51 C52 1.9(14) . . . . ?
C48 N4 C52 C51 -0.6(10) . . . . ?
Zn2 N4 C52 C51 174.5(6) . . . . ?
C50 C51 C52 N4 -0.2(13) . . . . ?
Zn1 O8 C1 O9 8.2(6) . . . . ?
Zn1 O8 C1 C2 -174.3(3) . . . . ?
O9 C1 C2 C3 -98.4(6) . . . . ?
O8 C1 C2 C3 84.0(6) . . . . ?
O9 C1 C2 C7 84.3(6) . . . . ?
O8 C1 C2 C7 -93.3(5) . . . . ?
C7 C2 C3 C4 -2.6(7) . . . . ?
C1 C2 C3 C4 -179.9(5) . . . . ?
C7 C2 C3 C14 177.7(4) . . . . ?
C1 C2 C3 C14 0.4(7) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C14 C3 C4 C5 179.7(5) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C3 C2 C7 O5 -177.6(4) . . . . ?
C1 C2 C7 O5 -0.1(6) . . . . ?
C3 C2 C7 C6 4.0(7) . . . . ?
C1 C2 C7 C6 -178.5(4) . . . . ?
C8 O5 C7 C2 154.4(4) . . . . ?
C8 O5 C7 C6 -27.2(6) . . . . ?
C5 C6 C7 C2 -2.9(7) . . . . ?
C5 C6 C7 O5 178.8(4) . . . . ?
C7 O5 C8 C13 -72.8(5) . . . . ?
C7 O5 C8 C9 111.2(5) . . . . ?
C13 C8 C9 C10 -0.7(7) . . . . ?
O5 C8 C9 C10 175.3(4) . . . . ?
C13 C8 C9 C15 173.1(4) . . . . ?
O5 C8 C9 C15 -10.9(7) . . . . ?
C8 C9 C10 C11 2.0(8) . . . . ?
C15 C9 C10 C11 -171.8(5) . . . . ?
C9 C10 C11 C12 -1.4(9) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C10 C11 C12 C16 175.5(5) . . . . ?
C9 C8 C13 C12 -1.3(7) . . . . ?
O5 C8 C13 C12 -177.2(4) . . . . ?
C11 C12 C13 C8 2.0(8) . . . . ?
C16 C12 C13 C8 -174.1(5) . . . . ?
C2 C3 C14 O7 7.4(9) . . . . ?
C4 C3 C14 O7 -172.3(6) . . . . ?
C2 C3 C14 O6 -171.6(5) . . . . ?
C4 C3 C14 O6 8.7(8) . . . . ?
Zn1 O4 C15 O3 5.7(8) 4_565 . . . ?
Zn1 O4 C15 C9 -178.2(3) 4_565 . . . ?
C8 C9 C15 O3 130.2(5) . . . . ?
C10 C9 C15 O3 -56.1(7) . . . . ?
C8 C9 C15 O4 -46.0(7) . . . . ?
C10 C9 C15 O4 127.6(5) . . . . ?
C11 C12 C16 O1 -0.3(9) . . . . ?
C13 C12 C16 O1 175.8(5) . . . . ?
C11 C12 C16 O2 -177.8(5) . . . . ?
C13 C12 C16 O2 -1.7(7) . . . . ?
C21 N2 C17 C18 1.3(11) . . . . ?
Zn1 N2 C17 C18 -179.2(6) . . . . ?
N2 C17 C18 C19 3.0(14) . . . . ?
C17 C18 C19 C20 -5.6(17) . . . . ?
C18 C19 C20 C21 3.8(15) . . . . ?
C17 N2 C21 C20 -3.0(10) . . . . ?
Zn1 N2 C21 C20 177.4(5) . . . . ?
C17 N2 C21 C22 176.6(6) . . . . ?
Zn1 N2 C21 C22 -3.0(7) . . . . ?
C19 C20 C21 N2 0.6(12) . . . . ?
C19 C20 C21 C22 -179.1(7) . . . . ?
C26 N1 C22 C23 -1.9(10) . . . . ?
Zn1 N1 C22 C23 176.8(6) . . . . ?
C26 N1 C22 C21 178.4(6) . . . . ?
Zn1 N1 C22 C21 -3.0(7) . . . . ?
N2 C21 C22 N1 4.0(9) . . . . ?
C20 C21 C22 N1 -176.4(6) . . . . ?
N2 C21 C22 C23 -175.8(7) . . . . ?
C20 C21 C22 C23 3.9(11) . . . . ?
N1 C22 C23 C24 -0.5(13) . . . . ?
C21 C22 C23 C24 179.3(8) . . . . ?
C22 C23 C24 C25 2.6(16) . . . . ?
C23 C24 C25 C26 -2.3(15) . . . . ?
C22 N1 C26 C25 2.1(10) . . . . ?
Zn1 N1 C26 C25 -176.4(5) . . . . ?
C24 C25 C26 N1 0.0(12) . . . . ?
