#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:56:34 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241472.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_7241472
loop_
_publ_author_name
'Lago, Ana Belén'
'Pino-Cuevas, Arantxa'
'Carballo, Rosa'
'Vázquez-López, Ezequiel M.'
_publ_section_title
;
 Effect of N-salicylidene hydrazide protonation on the solid state
 structural diversity of its Cu(ii), Ni(ii) and Zn(ii) complexes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              153
_journal_page_last               162
_journal_paper_doi               10.1039/D0CE01204A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C28 H41 N5 O10 Zn'
_chemical_formula_weight         673.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-07-27 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                109.291(3)
_cell_angle_beta                 110.987(3)
_cell_angle_gamma                95.422(3)
_cell_formula_units_Z            4
_cell_length_a                   13.6157(14)
_cell_length_b                   14.5331(16)
_cell_length_c                   18.1322(19)
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.37
_cell_volume                     3068.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87023
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.506
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.063
_refine_diff_density_max         3.364
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         12633
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0901
_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)+(0.0833P)²+25.6705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10390
_reflns_number_total             12633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01204a2.cif
_cod_data_source_block           Zn1
_cod_depositor_comments
'Adding full bibliography for 7241471--7241476.cif.'
_cod_database_code               7241472
_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   0.837
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
N21 N 0.4871(5) 0.1892(5) 0.4541(4) 0.0424(15) Uani 1 1 d . . . . .
O51 O 0.5461(6) 0.1405(5) 0.4288(5) 0.0663(18) Uani 1 1 d . . . . .
O52 O 0.4985(4) 0.2800(4) 0.4650(4) 0.0523(14) Uani 1 1 d . . . . .
O53 O 0.4136(4) 0.1482(4) 0.4658(4) 0.0448(12) Uani 1 1 d . . . . .
C64 C 0.2475(9) 0.3994(7) 0.1516(6) 0.071(3) Uani 1 1 d . . . . .
H64A H 0.3000 0.3584 0.1623 0.106 Uiso 1 1 calc R U . . .
H64B H 0.2392 0.4346 0.2045 0.106 Uiso 1 1 calc R U . . .
H64C H 0.2735 0.4486 0.1324 0.106 Uiso 1 1 calc R U . . .
C63 C 0.1418(8) 0.3340(6) 0.0843(5) 0.050(2) Uani 1 1 d . . . . .
H63A H 0.1063 0.2982 0.1095 0.060 Uiso 1 1 calc R U . . .
H63B H 0.0948 0.3761 0.0637 0.060 Uiso 1 1 calc R U . . .
O15 O 0.1519(4) 0.2618(3) 0.0130(3) 0.0351(11) Uani 1 1 d . . . . .
H15 H 0.2103 0.2825 0.0110 0.053 Uiso 1 1 calc R U . . .
C60 C 0.6405(8) 0.5169(7) 0.5937(6) 0.060(2) Uani 1 1 d . . . . .
H60A H 0.6385 0.5680 0.5693 0.091 Uiso 1 1 calc R U . . .
H60B H 0.6613 0.5496 0.6556 0.091 Uiso 1 1 calc R U . . .
H60C H 0.5686 0.4709 0.5664 0.091 Uiso 1 1 calc R U . . .
C61 C 0.7197(7) 0.4603(7) 0.5784(5) 0.054(2) Uani 1 1 d . . . . .
H61A H 0.7897 0.5087 0.5999 0.065 Uiso 1 1 calc R U . . .
H61B H 0.7310 0.4183 0.6126 0.065 Uiso 1 1 calc R U . . .
O40 O 0.6911(4) 0.3975(4) 0.4918(3) 0.0419(12) Uani 1 1 d . . . . .
H40 H 0.6450 0.3452 0.4777 0.063 Uiso 1 1 calc R U . . .
Zn1 Zn 0.84813(5) 0.14471(5) 0.08865(4) 0.02067(18) Uani 1 1 d . . . . .
Zn2 Zn 0.02693(6) 0.26460(5) 0.40451(4) 0.0252(2) Uani 1 1 d . . . . .
O6 O 0.0210(4) 0.3266(3) 0.3161(3) 0.0264(9) Uani 1 1 d D . . . .
H601 H 0.018(6) 0.289(5) 0.274(4) 0.032 Uiso 1 1 d D U . . .
O3 O 0.8872(4) 0.1856(3) -0.0016(3) 0.0295(9) Uani 1 1 d . . . . .
O4 O 0.7035(3) 0.0352(3) -0.0023(3) 0.0247(9) Uani 1 1 d . . . . .
O8 O 0.7961(3) 0.1544(3) 0.1848(3) 0.0240(8) Uani 1 1 d D . . . .
O2 O -0.0198(4) 0.2244(4) 0.4927(3) 0.0348(10) Uani 1 1 d . . . . .
O1 O 0.1701(4) 0.3711(3) 0.5031(3) 0.0319(10) Uani 1 1 d . . . . .
O7 O 1.0074(3) 0.2019(3) 0.1822(3) 0.0236(8) Uani 1 1 d . . . . .
O5 O -0.0732(3) 0.1292(3) 0.3043(3) 0.0241(8) Uani 1 1 d . . . . .
N7 N 0.8978(4) 0.0082(3) 0.0652(3) 0.0176(9) Uani 1 1 d . . . . .
N5 N 0.7860(4) 0.2723(3) 0.0902(3) 0.0223(10) Uani 1 1 d . . . . .
N3 N -0.0871(4) 0.3497(4) 0.4230(3) 0.0252(11) Uani 1 1 d . . . . .
N8 N 0.8109(4) -0.0733(3) 0.0112(3) 0.0192(9) Uani 1 1 d . . . . .
H801 H 0.817(5) -0.147(5) -0.005(4) 0.023 Uiso 1 1 d . U . . .
N1 N 0.1474(4) 0.1848(4) 0.4057(3) 0.0247(10) Uani 1 1 d . . . . .
C18 C 0.9923(4) -0.0111(4) 0.0894(3) 0.0184(10) Uani 1 1 d . . . . .
H18 H 0.9967 -0.0789 0.0669 0.022 Uiso 1 1 calc R U . . .
C19 C 1.0911(4) 0.0639(4) 0.1483(3) 0.0185(10) Uani 1 1 d . . . . .
C31 C 0.5880(5) 0.3056(5) 0.2681(4) 0.0281(13) Uani 1 1 d . . . . .
H31 H 0.5420 0.3411 0.2889 0.034 Uiso 1 1 calc R U . . .
C23 C 1.1982(5) 0.2308(5) 0.2515(4) 0.0278(13) Uani 1 1 d . . . . .
H23 H 1.2023 0.2995 0.2810 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7132(5) -0.0535(4) -0.0192(3) 0.0223(11) Uani 1 1 d . . . . .
C21 C 1.2876(5) 0.0961(5) 0.2237(4) 0.0291(13) Uani 1 1 d . . . . .
H21 H 1.3521 0.0726 0.2342 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7282(4) 0.3145(4) 0.1280(4) 0.0219(11) Uani 1 1 d . . . . .
H26 H 0.7066 0.3714 0.1186 0.026 Uiso 1 1 calc R U . . .
C2 C 0.1433(5) 0.0920(5) 0.3661(4) 0.0271(12) Uani 1 1 d . . . . .
H2 H 0.2098 0.0721 0.3760 0.032 Uiso 1 1 calc R U . . .
N6 N 0.8094(5) 0.3128(4) 0.0375(4) 0.0284(11) Uani 1 1 d . . . . .
H61 H 0.790(6) 0.362(6) 0.034(5) 0.034 Uiso 1 1 d . U . . .
C29 C 0.6848(5) 0.1762(4) 0.2617(4) 0.0241(12) Uani 1 1 d . . . . .
H29 H 0.7037 0.1219 0.2773 0.029 Uiso 1 1 calc R U . . .
N2 N 0.2496(4) 0.2457(4) 0.4631(3) 0.0291(11) Uani 1 1 d . . . . .
H30 H 0.294(6) 0.214(6) 0.463(5) 0.035 Uiso 1 1 d . U . . .
C8 C -0.0372(5) -0.1631(5) 0.2211(4) 0.0300(13) Uani 1 1 d . . . . .
H8 H -0.0295 -0.2299 0.2004 0.036 Uiso 1 1 calc R U . . .
C6 C -0.1508(5) -0.0452(4) 0.2250(4) 0.0237(12) Uani 1 1 d . . . . .
H6 H -0.2213 -0.0332 0.2066 0.028 Uiso 1 1 calc R U . . .
C15 C 0.0124(5) 0.4443(4) 0.2510(4) 0.0278(13) Uani 1 1 d . . . . .
H1 H 0.0547 0.4128 0.2232 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6943(4) 0.2809(4) 0.1837(3) 0.0192(11) Uani 1 1 d . . . . .
N4 N -0.1370(4) 0.3212(4) 0.4687(3) 0.0291(11) Uani 1 1 d . . . . .
H41 H -0.201(6) 0.339(5) 0.471(5) 0.035 Uiso 1 1 d . U . . .
C13 C -0.0829(6) 0.5738(5) 0.2774(5) 0.0359(15) Uani 1 1 d . . . . .
H13 H -0.1064 0.6301 0.2680 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7266(4) 0.2030(4) 0.2088(3) 0.0197(11) Uani 1 1 d . . . . .
C24 C 1.0973(4) 0.1657(4) 0.1933(4) 0.0209(11) Uani 1 1 d . . . . .
C11 C -0.0746(4) 0.4557(4) 0.3477(3) 0.0240(12) Uani 1 1 d . . . . .
C7 C -0.0610(4) 0.0360(4) 0.2799(3) 0.0209(11) Uani 1 1 d . . . . .
C9 C -0.1007(5) 0.2551(5) 0.4996(4) 0.0330(14) Uani 1 1 d . . . . .
C5 C -0.1391(5) -0.1429(4) 0.1968(4) 0.0262(12) Uani 1 1 d . . . . .
H5 H -0.2016 -0.1967 0.1604 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8585(6) 0.2619(5) -0.0093(5) 0.0353(15) Uani 1 1 d . . . . .
C32 C 0.6258(5) 0.3321(4) 0.2149(4) 0.0252(12) Uani 1 1 d . . . . .
H32 H 0.6052 0.3859 0.1992 0.030 Uiso 1 1 calc R U . . .
C20 C 1.1875(5) 0.0312(4) 0.1652(4) 0.0247(12) Uani 1 1 d . . . . .
H20 H 1.1843 -0.0374 0.1359 0.030 Uiso 1 1 calc R U . . .
C16 C -0.0128(4) 0.4075(4) 0.3053(4) 0.0226(11) Uani 1 1 d . . . . .
C3 C 0.0435(5) 0.0157(4) 0.3071(4) 0.0225(11) Uani 1 1 d . . . . .
C1 C 0.2514(5) 0.3398(5) 0.5128(4) 0.0293(13) Uani 1 1 d . . . . .
C10 C -0.1129(5) 0.4208(4) 0.4004(4) 0.0261(12) Uani 1 1 d . . . . .
H10 H -0.1613 0.4537 0.4198 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6173(5) 0.2269(5) 0.2911(4) 0.0263(12) Uani 1 1 d . . . . .
H3 H 0.5908 0.2080 0.3272 0.032 Uiso 1 1 calc R U . . .
C12 C -0.1078(5) 0.5393(5) 0.3312(4) 0.0334(14) Uani 1 1 d . . . . .
H12 H -0.1493 0.5726 0.3590 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0532(5) -0.0837(5) 0.2762(4) 0.0270(12) Uani 1 1 d . . . . .
H4 H 0.1231 -0.0970 0.2933 0.032 Uiso 1 1 calc R U . . .
C22 C 1.2912(5) 0.1971(5) 0.2668(4) 0.0306(13) Uani 1 1 d . . . . .
H22 H 1.3588 0.2426 0.3070 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0223(5) 0.5252(5) 0.2362(4) 0.0316(14) Uani 1 1 d . . . . .
H14 H -0.0048 0.5478 0.1978 0.038 Uiso 1 1 calc R U . . .
C41 C 0.5913(5) -0.1885(5) -0.0130(4) 0.0306(13) Uani 1 1 d . . . . .
H41A H 0.5358 -0.2526 -0.0498 0.037 Uiso 1 1 calc R U . . .
H41B H 0.6573 -0.2040 0.0217 0.037 Uiso 1 1 calc R U . . .
O10 O -0.1609(5) -0.2084(4) 0.3845(4) 0.0566(15) Uani 1 1 d . . . . .
H10A H -0.1189 -0.2256 0.4216 0.085 Uiso 1 1 calc R U . . .
C40 C 0.6185(5) -0.1427(5) -0.0710(4) 0.0290(13) Uani 1 1 d . . . . .
H40A H 0.6353 -0.1941 -0.1134 0.035 Uiso 1 1 calc R U . . .
H40B H 0.5547 -0.1223 -0.1029 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5504(5) -0.1219(6) 0.0466(4) 0.0368(15) Uani 1 1 d . . . . .
H42A H 0.4816 -0.1098 0.0124 0.044 Uiso 1 1 calc R U . . .
H42B H 0.6039 -0.0563 0.0817 0.044 Uiso 1 1 calc R U . . .
C35 C -0.1615(6) 0.2160(6) 0.5422(5) 0.0389(16) Uani 1 1 d . . . . .
H35A H -0.2343 0.2300 0.5248 0.047 Uiso 1 1 calc R U . . .
H35B H -0.1224 0.2517 0.6053 0.047 Uiso 1 1 calc R U . . .
O11 O 0.3946(6) -0.0941(7) 0.1384(5) 0.079(2) Uani 1 1 d . . . . .
H11 H 0.3841 -0.0814 0.0946 0.118 Uiso 1 1 calc R U . . .
C45 C 0.3621(6) 0.3988(6) 0.5830(5) 0.0405(16) Uani 1 1 d . . . . .
H45A H 0.3682 0.4715 0.5966 0.049 Uiso 1 1 calc R U . . .
H45B H 0.4188 0.3795 0.5630 0.049 Uiso 1 1 calc R U . . .
C43 C 0.5313(6) -0.1698(7) 0.1066(5) 0.0477(19) Uani 1 1 d . . . . .
H43A H 0.4735 -0.2326 0.0710 0.057 Uiso 1 1 calc R U . . .
H43B H 0.5984 -0.1880 0.1360 0.057 Uiso 1 1 calc R U . . .
C38 C -0.2490(6) -0.0727(6) 0.3982(5) 0.0457(18) Uani 1 1 d . . . . .
H38A H -0.2850 -0.0934 0.4308 0.055 Uiso 1 1 calc R U . . .
H38B H -0.2966 -0.1088 0.3363 0.055 Uiso 1 1 calc R U . . .
C39 C -0.1420(6) -0.1026(6) 0.4170(5) 0.0463(18) Uani 1 1 d . . . . .
H39A H -0.1016 -0.0754 0.3899 0.056 Uiso 1 1 calc R U . . .
H39B H -0.0977 -0.0742 0.4797 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5001(7) -0.1048(7) 0.1724(6) 0.0498(19) Uani 1 1 d . . . . .
H44A H 0.5073 -0.1336 0.2160 0.060 Uiso 1 1 calc R U . . .
H44B H 0.5508 -0.0375 0.2017 0.060 Uiso 1 1 calc R U . . .
C49 C 0.7612(7) 0.2477(7) -0.1635(6) 0.053(2) Uani 1 1 d . . . . .
H49A H 0.7456 0.1739 -0.1809 0.063 Uiso 1 1 calc R U . . .
H49B H 0.7001 0.2709 -0.1520 0.063 Uiso 1 1 calc R U . . .
C46 C 0.3799(7) 0.3775(7) 0.6657(5) 0.055(2) Uani 1 1 d . . . . .
H46A H 0.3248 0.4003 0.6866 0.066 Uiso 1 1 calc R U . . .
H46B H 0.3678 0.3041 0.6501 0.066 Uiso 1 1 calc R U . . .
C36 C -0.1739(6) 0.1020(6) 0.5183(4) 0.0373(15) Uani 1 1 d . . . . .
H36A H -0.1010 0.0886 0.5383 0.045 Uiso 1 1 calc R U . . .
H36B H -0.2130 0.0801 0.5486 0.045 Uiso 1 1 calc R U . . .
C37 C -0.2352(6) 0.0400(5) 0.4217(5) 0.0401(16) Uani 1 1 d . . . . .
H37A H -0.3077 0.0542 0.4015 0.048 Uiso 1 1 calc R U . . .
H37B H -0.1956 0.0612 0.3914 0.048 Uiso 1 1 calc R U . . .
C48 C 0.8696(8) 0.2978(6) -0.0766(7) 0.058(3) Uani 1 1 d . . . . .
H48A H 0.9324 0.2791 -0.0879 0.070 Uiso 1 1 calc R U . . .
H48B H 0.8823 0.3719 -0.0551 0.070 Uiso 1 1 calc R U . . .
C47 C 0.4901(6) 0.4278(6) 0.7373(5) 0.0451(18) Uani 1 1 d . . . . .
H47A H 0.4987 0.5014 0.7577 0.054 Uiso 1 1 calc R U . . .
H47B H 0.5453 0.4116 0.7147 0.054 Uiso 1 1 calc R U . . .
O12 O 0.6747(5) 0.0630(5) -0.3702(5) 0.0602(16) Uani 1 1 d . . . . .
H12A H 0.6517 0.0038 -0.3768 0.072 Uiso 1 1 calc R U . . .
O13 O 0.4951(7) 0.5497(5) 0.9098(5) 0.078(2) Uani 1 1 d D . . . .
H990 H 0.5605 0.5642 0.9441 0.094 Uiso 1 1 calc R U . . .
C51 C 0.6582(8) 0.2328(8) -0.3184(6) 0.067(3) Uani 1 1 d . . . . .
H51A H 0.6071 0.2726 -0.3053 0.080 Uiso 1 1 calc R U . . .
H51B H 0.6703 0.2444 -0.3656 0.080 Uiso 1 1 calc R U . . .
C50 C 0.7670(9) 0.2719(8) -0.2384(6) 0.063(3) Uani 1 1 d . . . . .
H50A H 0.8224 0.2419 -0.2544 0.076 Uiso 1 1 calc R U . . .
H50B H 0.7905 0.3456 -0.2190 0.076 Uiso 1 1 calc R U . . .
C53 C 0.5116(7) 0.3975(6) 0.8130(6) 0.0507(19) Uani 1 1 d . . . . .
H53A H 0.5908 0.4156 0.8480 0.061 Uiso 1 1 calc R U . . .
H53B H 0.4862 0.3236 0.7911 0.061 Uiso 1 1 calc R U . . .
C52 C 0.6051(7) 0.1213(8) -0.3499(6) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.5886 0.1089 -0.3046 0.072 Uiso 1 1 calc R U . . .
H52B H 0.5362 0.1023 -0.4013 0.072 Uiso 1 1 calc R U . . .
C54 C 0.4566(9) 0.4464(5) 0.8704(6) 0.069(3) Uani 1 1 d D . . . .
H54A H 0.3775 0.4298 0.8355 0.082 Uiso 1 1 calc R U . . .
H54B H 0.4687 0.4184 0.9150 0.082 Uiso 1 1 calc R U . . .
H7 H 0.843(6) 0.154(6) 0.224(4) 0.04(2) Uiso 1 1 d D . . . .
N20 N 0.7752(5) 0.5500(4) 1.0407(4) 0.0343(13) Uani 1 1 d . . . . .
O56 O 0.7349(5) 0.6258(4) 1.0413(4) 0.0558(16) Uani 1 1 d . . . . .
O54 O 0.7130(5) 0.4706(4) 1.0265(4) 0.0487(14) Uani 1 1 d . . . . .
O55 O 0.8675(5) 0.5538(4) 1.0494(4) 0.0558(15) Uani 1 1 d . . . . .
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
O51 N21 O53 120.3(7) . . ?
O51 N21 O52 120.1(7) . . ?
O53 N21 O52 119.5(6) . . ?
O15 C63 C64 112.6(7) . . ?
O40 C61 C60 115.3(7) . . ?
O8 Zn1 O7 88.91(16) . . ?
O8 Zn1 N5 83.32(17) . . ?
O7 Zn1 N5 104.67(17) . . ?
O8 Zn1 N7 103.31(16) . . ?
O7 Zn1 N7 82.23(16) . . ?
N5 Zn1 N7 170.68(18) . . ?
O8 Zn1 O4 89.72(16) . . ?
O7 Zn1 O4 157.62(15) . . ?
N5 Zn1 O4 97.34(17) . . ?
N7 Zn1 O4 76.37(16) . . ?
O8 Zn1 O3 159.35(16) . . ?
O7 Zn1 O3 92.93(17) . . ?
N5 Zn1 O3 76.31(17) . . ?
N7 Zn1 O3 97.32(16) . . ?
O4 Zn1 O3 96.16(17) . . ?
O6 Zn2 N1 103.92(18) . . ?
O6 Zn2 O5 89.83(16) . . ?
N1 Zn2 O5 82.70(17) . . ?
O6 Zn2 O1 94.23(18) . . ?
N1 Zn2 O1 76.68(18) . . ?
O5 Zn2 O1 159.35(17) . . ?
O6 Zn2 N3 83.21(18) . . ?
N1 Zn2 N3 171.49(19) . . ?
O5 Zn2 N3 102.20(17) . . ?
O1 Zn2 N3 98.39(17) . . ?
O6 Zn2 O2 157.85(18) . . ?
N1 Zn2 O2 98.07(19) . . ?
O5 Zn2 O2 90.33(17) . . ?
O1 Zn2 O2 93.38(17) . . ?
N3 Zn2 O2 75.11(19) . . ?
C16 O6 Zn2 132.1(4) . . ?
C25 O3 Zn1 113.9(4) . . ?
C17 O4 Zn1 113.9(4) . . ?
C28 O8 Zn1 132.0(4) . . ?
C9 O2 Zn2 113.0(4) . . ?
C1 O1 Zn2 113.8(4) . . ?
C24 O7 Zn1 132.5(3) . . ?
C7 O5 Zn2 132.9(3) . . ?
C18 N7 N8 116.2(4) . . ?
C18 N7 Zn1 132.2(4) . . ?
N8 N7 Zn1 111.5(3) . . ?
C26 N5 N6 116.9(5) . . ?
C26 N5 Zn1 131.4(4) . . ?
N6 N5 Zn1 111.6(3) . . ?
C10 N3 N4 117.6(5) . . ?
C10 N3 Zn2 130.5(4) . . ?
N4 N3 Zn2 111.9(4) . . ?
C17 N8 N7 116.7(4) . . ?
C2 N1 N2 116.1(5) . . ?
C2 N1 Zn2 132.4(4) . . ?
N2 N1 Zn2 111.5(4) . . ?
N7 C18 C19 123.8(5) . . ?
C20 C19 C24 118.2(5) . . ?
C20 C19 C18 116.8(5) . . ?
C24 C19 C18 124.9(5) . . ?
C32 C31 C30 119.8(6) . . ?
C22 C23 C24 121.1(6) . . ?
O4 C17 N8 121.0(5) . . ?
O4 C17 C40 122.9(5) . . ?
N8 C17 C40 116.0(5) . . ?
C20 C21 C22 118.4(5) . . ?
N5 C26 C27 124.4(5) . . ?
N1 C2 C3 124.2(6) . . ?
C25 N6 N5 116.6(5) . . ?
C30 C29 C28 121.4(6) . . ?
C1 N2 N1 115.4(5) . . ?
C5 C8 C4 118.8(6) . . ?
C5 C6 C7 121.4(5) . . ?
C14 C15 C16 122.0(6) . . ?
C28 C27 C32 119.1(5) . . ?
C28 C27 C26 124.4(5) . . ?
C32 C27 C26 116.5(5) . . ?
C9 N4 N3 116.7(5) . . ?
C12 C13 C14 118.9(6) . . ?
O8 C28 C27 122.2(5) . . ?
O8 C28 C29 119.4(5) . . ?
C27 C28 C29 118.4(5) . . ?
O7 C24 C23 118.9(5) . . ?
O7 C24 C19 121.6(5) . . ?
C23 C24 C19 119.6(5) . . ?
C16 C11 C12 117.2(6) . . ?
C16 C11 C10 124.4(6) . . ?
C12 C11 C10 118.1(5) . . ?
O5 C7 C6 120.6(5) . . ?
O5 C7 C3 121.3(5) . . ?
C6 C7 C3 118.1(5) . . ?
O2 C9 N4 121.7(6) . . ?
O2 C9 C35 121.2(6) . . ?
N4 C9 C35 117.1(6) . . ?
C6 C5 C8 120.9(6) . . ?
O3 C25 N6 121.3(6) . . ?
O3 C25 C48 122.0(6) . . ?
N6 C25 C48 116.6(6) . . ?
C31 C32 C27 121.2(6) . . ?
C21 C20 C19 122.0(5) . . ?
O6 C16 C15 119.7(5) . . ?
O6 C16 C11 121.4(5) . . ?
C15 C16 C11 118.9(5) . . ?
C4 C3 C7 119.3(5) . . ?
C4 C3 C2 116.6(5) . . ?
C7 C3 C2 124.1(5) . . ?
O1 C1 N2 122.3(6) . . ?
O1 C1 C45 123.7(6) . . ?
N2 C1 C45 113.9(6) . . ?
N3 C10 C11 125.2(5) . . ?
C29 C30 C31 120.0(6) . . ?
C13 C12 C11 123.0(6) . . ?
C8 C4 C3 121.5(6) . . ?
C23 C22 C21 120.7(6) . . ?
C15 C14 C13 120.0(6) . . ?
C42 C41 C40 114.2(5) . . ?
C17 C40 C41 111.1(5) . . ?
C41 C42 C43 111.5(6) . . ?
C9 C35 C36 112.0(6) . . ?
C1 C45 C46 110.1(6) . . ?
C44 C43 C42 114.7(7) . . ?
C39 C38 C37 112.4(6) . . ?
O10 C39 C38 109.7(6) . . ?
O11 C44 C43 113.0(8) . . ?
C50 C49 C48 114.1(7) . . ?
C47 C46 C45 114.2(7) . . ?
C37 C36 C35 113.0(6) . . ?
C38 C37 C36 113.0(6) . . ?
C25 C48 C49 109.7(7) . . ?
C46 C47 C53 114.0(7) . . ?
C52 C51 C50 114.8(8) . . ?
C49 C50 C51 113.5(8) . . ?
C47 C53 C54 113.9(7) . . ?
O12 C52 C51 109.9(8) . . ?
O13 C54 C53 112.3(8) . . ?
O55 N20 O54 121.8(6) . . ?
O55 N20 O56 120.8(6) . . ?
O54 N20 O56 117.2(6) . . ?
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
N21 O51 1.231(8) . ?
N21 O53 1.234(8) . ?
N21 O52 1.254(9) . ?
C64 C63 1.476(12) . ?
C63 O15 1.431(8) . ?
C60 C61 1.465(13) . ?
C61 O40 1.415(9) . ?
Zn1 O8 2.074(4) . ?
Zn1 O7 2.089(4) . ?
Zn1 N5 2.106(5) . ?
Zn1 N7 2.115(4) . ?
Zn1 O4 2.117(4) . ?
Zn1 O3 2.126(4) . ?
Zn2 O6 2.066(4) . ?
Zn2 N1 2.095(5) . ?
Zn2 O5 2.095(4) . ?
Zn2 O1 2.120(4) . ?
Zn2 N3 2.124(5) . ?
Zn2 O2 2.140(5) . ?
O6 C16 1.349(7) . ?
O3 C25 1.244(8) . ?
O4 C17 1.254(7) . ?
O8 C28 1.343(7) . ?
O2 C9 1.258(8) . ?
O1 C1 1.214(8) . ?
O7 C24 1.353(7) . ?
O5 C7 1.325(7) . ?
N7 C18 1.294(7) . ?
N7 N8 1.379(6) . ?
N5 C26 1.290(7) . ?
N5 N6 1.382(7) . ?
N3 C10 1.267(8) . ?
N3 N4 1.377(7) . ?
N8 C17 1.345(7) . ?
N1 C2 1.287(8) . ?
N1 N2 1.386(7) . ?
C18 C19 1.436(8) . ?
C19 C20 1.404(8) . ?
C19 C24 1.410(8) . ?
C31 C32 1.381(9) . ?
C31 C30 1.386(9) . ?
C23 C22 1.369(9) . ?
C23 C24 1.398(8) . ?
C17 C40 1.496(8) . ?
C21 C20 1.390(9) . ?
C21 C22 1.404(9) . ?
C26 C27 1.444(8) . ?
C2 C3 1.453(8) . ?
N6 C25 1.342(8) . ?
C29 C30 1.375(8) . ?
C29 C28 1.412(8) . ?
N2 C1 1.359(8) . ?
C8 C5 1.389(9) . ?
C8 C4 1.391(9) . ?
C6 C5 1.387(8) . ?
C6 C7 1.400(8) . ?
C15 C14 1.378(9) . ?
C15 C16 1.388(8) . ?
C27 C28 1.405(8) . ?
C27 C32 1.406(8) . ?
N4 C9 1.314(9) . ?
C13 C12 1.358(10) . ?
C13 C14 1.394(9) . ?
C11 C16 1.418(8) . ?
C11 C12 1.422(9) . ?
C11 C10 1.437(8) . ?
C7 C3 1.424(8) . ?
C9 C35 1.505(9) . ?
C25 C48 1.524(9) . ?
C3 C4 1.404(8) . ?
C1 C45 1.512(9) . ?
C41 C42 1.501(10) . ?
C41 C40 1.543(8) . ?
O10 C39 1.413(9) . ?
C42 C43 1.552(10) . ?
C35 C36 1.543(10) . ?
O11 C44 1.392(10) . ?
C45 C46 1.571(12) . ?
C43 C44 1.479(12) . ?
C38 C39 1.512(11) . ?
C38 C37 1.524(11) . ?
C49 C50 1.536(11) . ?
C49 C48 1.601(14) . ?
C46 C47 1.498(11) . ?
C36 C37 1.532(10) . ?
C47 C53 1.516(11) . ?
O12 C52 1.394(10) . ?
O13 C54 1.383(2) . ?
C51 C52 1.532(15) . ?
C51 C50 1.542(14) . ?
C53 C54 1.523(13) . ?
N20 O55 1.203(8) . ?
N20 O54 1.256(7) . ?
N20 O56 1.274(7) . ?
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
O15 H15 O56 0.84 2.09 2.772(7) 137.5 2_666
C60 H60C O52 0.98 2.62 3.352(11) 131.7 .
O40 H40 O52 0.84 2.02 2.779(7) 149.2 .
O6 H601 O7 0.77(6) 1.66(6) 2.433(5) 177(8) 1_455
N8 H801 O15 1.04(7) 1.73(7) 2.754(6) 169(6) 2_655
C18 H18 O3 0.95 2.63 3.413(6) 140.3 2_755
C26 H26 O54 0.95 2.56 3.339(7) 139.5 1_554
C2 H2 O53 0.95 2.56 3.342(8) 139.4 .
C2 H2 O12 0.95 2.63 3.501(8) 152.9 2_655
N6 H61 O54 0.81(8) 1.98(8) 2.776(7) 167(7) 1_554
N2 H30 O53 0.80(8) 1.95(8) 2.751(8) 175(8) .
N4 H41 O40 0.94(8) 1.86(8) 2.787(7) 169(7) 1_455
C10 H10 O1 0.95 2.51 3.278(7) 138.4 2_566
O10 H10A O2 0.84 1.96 2.756(7) 156.8 2_556
O11 H11 O4 0.84 2.03 2.804(8) 151.9 2_655
C45 H45B O52 0.99 2.53 3.467(10) 157.6 .
O12 H12A O53 0.84 2.13 2.857(9) 145.3 2_655
O13 H990 O56 0.84 2.26 3.094(11) 171.9 .
O8 H7 O5 0.78(6) 1.66(6) 2.426(6) 168(9) 1_655
