#------------------------------------------------------------------------------
#$Date: 2022-01-16 18:04:45 +0200 (Sun, 16 Jan 2022) $
#$Revision: 272081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565990.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_1565990
loop_
_publ_author_name
'Dissem, Nour'
'Ferhi, Najmeddine'
'Maris, Thierry'
'Duong, Adam'
_publ_section_title
;
 Design, structural characterization and Hirshfeld surface analysis of
 Ni(II) and Zn(II) coordination polymers using mixed linker synthetic
 strategy based on tetratopic and macrocyclic N-donor ligands
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              132317
_journal_paper_doi               10.1016/j.molstruc.2021.132317
_journal_volume                  1254
_journal_year                    2022
_chemical_formula_moiety         'C37 H47 N6 O8 Zn1.5, H2 O'
_chemical_formula_sum            'C37 H49 N6 O9 Zn1.5'
_chemical_formula_weight         819.930
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_contact_author_name
;
;
_audit_creation_date             2020-12-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                91.260(2)
_cell_angle_beta                 99.324(2)
_cell_angle_gamma                111.144(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8822(3)
_cell_length_b                   10.8076(4)
_cell_length_c                   19.0586(4)
_cell_measurement_reflns_used    4342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5070
_cell_measurement_theta_min      4.4100
_cell_volume                     1866.23(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0715
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9753
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -52.00  -5.00   1.00   10.00    --  -37.29  54.00-139.00   47
  2  ω    -99.00 -58.00   1.00   10.00    --  -37.29 -54.00  76.00   41
  3  ω    -14.00  13.00   1.00   10.00    --   37.29 -54.00  76.00   27
  4  ω     39.00  64.00   1.00   10.00    --   37.29  54.00-139.00   25
  5  ω     42.00 113.00   1.00   10.00    --  107.40 -54.00  76.00   71
  6  ω     98.00 174.00   1.00   10.00    --  107.40  54.00-139.00   76
  7  ω    -26.00  27.00   1.00   10.00    --  -37.29  57.00-120.00   53
  8  ω     -8.00  44.00   1.00   10.00    --   37.29 -57.00 -30.00   52
  9  ω     17.00  51.00   1.00   10.00    --   37.29 -54.00  76.00   34
 10  ω     59.00  89.00   1.00   10.00    --   37.29-125.00-180.00   30
 11  ω     28.00  81.00   1.00   10.00    --   37.29-125.00 120.00   53
 12  ω     23.00 103.00   1.00   10.00    --   37.29  57.00 -60.00   80
 13  ω     21.00  63.00   1.00   10.00    --   37.29 -19.00 -60.00   42
 14  ω    -29.00   2.00   1.00   10.00    --   37.29 -19.00 -60.00   31
 15  ω     41.00  74.00   1.00   10.00    --   37.29 -99.00 -60.00   33
 16  ω     42.00  97.00   1.00   10.00    --  107.40 -45.00 -30.00   55
 17  ω    135.00 166.00   1.00   10.00    --  107.40  61.00 150.00   31
 18  ω     92.00 131.00   1.00   10.00    --  107.40  61.00 150.00   39
 19  ω    112.00 172.00   1.00   10.00    --  107.40  77.00   0.00   60
 20  ω     40.00 138.00   1.00   10.00    --  107.40 -15.00-150.00   98
 21  ω     39.00  68.00   1.00   10.00    --  107.40-111.00   0.00   29
 22  ω     97.00 172.00   1.00   10.00    --  107.40  45.00 -90.00   75
 23  ω     40.00 109.00   1.00   10.00    --  107.40-111.00 -30.00   69
 24  ω    102.00 127.00   1.00   10.00    --  107.40 -30.00 120.00   25
 25  ω     49.00  82.00   1.00   10.00    --  107.40 -30.00 120.00   33
 26  ω     40.00 109.00   1.00   10.00    --  107.40-111.00 120.00   69
 27  ω     65.00  90.00   1.00   10.00    --  107.40 178.00 150.00   25
 28  ω     59.00  98.00   1.00   10.00    --  107.40 -94.00-180.00   39
 29  ω     55.00 109.00   1.00   10.00    --  107.40-111.00-120.00   54
 30  ω     45.00  95.00   1.00   10.00    --  107.40 -94.00   0.00   50
 31  ω     66.00 108.00   1.00   10.00    --  107.40-111.00  90.00   42
 32  ω     41.00 102.00   1.00   10.00    --  107.40 -77.00-120.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9753
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14335
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9753
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         72.24
_diffrn_reflns_theta_min         4.40
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       prism
_exptl_crystal_F_000             857.930
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.1729
_refine_diff_density_min         -0.6265
_refine_diff_density_rms         0.1024
_refine_ls_d_res_high            0.8095
_refine_ls_d_res_low             10.0414
_refine_ls_goodness_of_fit_ref   1.0478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    82
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0478
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.0388
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+1.2078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5707
_reflns_number_total             7185
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cmpd4.cif
_cod_data_source_block           adanour
_cod_database_code               1565990
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Zn1 Zn 1.5 1.0 1.0 0.02215(15) Uani 1.000000 2 S T P 1
Zn2 Zn 0.74084(4) 0.48693(4) 0.72577(2) 0.02262(12) Uani 1.000000 1 . . . 1
O1 O 1.4138(2) 0.9406(2) 0.88095(10) 0.0226(4) Uani 1.000000 1 . . . .
O6 O 0.4882(2) 0.3029(2) 0.84796(11) 0.0281(5) Uani 1.000000 1 . . . .
O3 O 0.9525(2) 0.6398(2) 0.72015(11) 0.0247(5) Uani 1.000000 1 . . . .
O5 O 0.5248(2) 0.3223(2) 0.73548(11) 0.0278(5) Uani 1.000000 1 . . . .
O2 O 1.6192(2) 1.0315(2) 0.83664(11) 0.0301(5) Uani 1.000000 1 . . . .
O7 O -0.0436(2) 0.0658(2) 0.87986(11) 0.0303(5) Uani 1.000000 1 . . . .
O4 O 0.9624(3) 0.6062(2) 0.60501(11) 0.0364(6) Uani 1.000000 1 . . . .
O8 O -0.2059(2) -0.0451(3) 0.78223(12) 0.0353(6) Uani 1.000000 1 . . . .
H8 H -0.2658(5) -0.021(3) 0.7980(16) 0.0529(9) Uiso 1.000000 1 GR . . .
N1 N 1.2796(3) 0.9062(3) 1.00884(12) 0.0228(5) Uani 1.000000 1 . . . .
H1 H 1.2757(3) 0.9050(3) 1.05620(12) 0.0274(7) Uiso 1.000000 1 R . . .
N2 N 1.4483(3) 1.1711(3) 0.98436(13) 0.0228(5) Uani 1.000000 1 . . . .
H2 H 1.4378(3) 1.1813(3) 0.93676(13) 0.0274(6) Uiso 1.000000 1 R . . .
N5 N 0.6644(3) 0.4404(3) 0.61669(13) 0.0258(6) Uani 1.000000 1 . . . .
H5 H 0.7305(3) 0.5001(3) 0.59410(13) 0.0309(7) Uiso 1.000000 1 R . . .
N3 N 0.6489(3) 0.6323(3) 0.73915(14) 0.0264(6) Uani 1.000000 1 . . . .
H3 H 0.7156(3) 0.7119(3) 0.73104(14) 0.0316(7) Uiso 1.000000 1 R . . .
N4 N 0.7913(3) 0.5075(3) 0.83809(13) 0.0272(6) Uani 1.000000 1 . . . .
H4 H 0.7192(3) 0.4399(3) 0.85345(13) 0.0326(7) Uiso 1.000000 1 R . . .
N6 N 0.8131(3) 0.3266(3) 0.71928(15) 0.0293(6) Uani 1.000000 1 . . . .
H6 H 0.7443(3) 0.2546(3) 0.73354(15) 0.0352(7) Uiso 1.000000 1 R . . .
C19 C 1.3959(3) 0.9095(3) 0.75535(15) 0.0186(6) Uani 1.000000 1 . . . .
C21 C 1.4597(3) 0.9512(3) 0.69536(14) 0.0180(6) Uani 1.000000 1 . . . .
H21 H 1.5564(3) 1.0119(3) 0.70132(14) 0.0216(7) Uiso 1.000000 1 R . . .
C17 C 1.1723(3) 0.7652(3) 0.67812(15) 0.0192(6) Uani 1.000000 1 . . . .
C25 C 1.5881(3) 0.9721(3) 0.55670(14) 0.0183(6) Uani 1.000000 1 . . . .
H25 H 1.6481(3) 0.9537(3) 0.59454(14) 0.0220(7) Uiso 1.000000 1 R . . .
C24 C 1.4429(3) 0.9524(3) 0.56141(14) 0.0167(6) Uani 1.000000 1 . . . .
C26 C 1.3554(3) 0.9809(3) 0.50380(14) 0.0181(6) Uani 1.000000 1 . . . .
H26 H 1.2580(3) 0.9682(3) 0.50595(14) 0.0217(7) Uiso 1.000000 1 R . . .
C22 C 1.3797(3) 0.9026(3) 0.62654(14) 0.0175(6) Uani 1.000000 1 . . . .
C36 C -0.0470(3) -0.0980(3) 0.54602(15) 0.0211(6) Uani 1.000000 1 . . . .
H36 H -0.0788(3) -0.1636(3) 0.57686(15) 0.0253(7) Uiso 1.000000 1 R . . .
C32 C 0.2438(3) 0.1461(3) 0.68093(15) 0.0201(6) Uani 1.000000 1 . . . .
H32 H 0.3117(3) 0.1769(3) 0.65069(15) 0.0242(7) Uiso 1.000000 1 R . . .
C18 C 1.2517(3) 0.8181(3) 0.74643(14) 0.0190(6) Uani 1.000000 1 . . . .
H18 H 1.2079(3) 0.7922(3) 0.78610(14) 0.0229(7) Uiso 1.000000 1 R . . .
C30 C 0.0422(3) 0.0547(3) 0.77122(15) 0.0205(6) Uani 1.000000 1 . . . .
C37 C -0.0938(3) -0.1287(3) 0.47338(15) 0.0212(6) Uani 1.000000 1 . . . .
H37 H -0.1563(3) -0.2147(3) 0.45561(15) 0.0254(7) Uiso 1.000000 1 R . . .
C28 C 0.2895(3) 0.1826(3) 0.75359(15) 0.0191(6) Uani 1.000000 1 . . . .
C29 C 0.1881(3) 0.1374(3) 0.79888(15) 0.0201(6) Uani 1.000000 1 . . . .
H29 H 0.2173(3) 0.1622(3) 0.84763(15) 0.0241(7) Uiso 1.000000 1 R . . .
C35 C 0.0474(3) 0.0303(3) 0.57389(15) 0.0195(6) Uani 1.000000 1 . . . .
C23 C 1.2374(3) 0.8083(3) 0.61877(14) 0.0184(6) Uani 1.000000 1 . . . .
H23 H 1.1845(3) 0.7733(3) 0.57326(14) 0.0221(7) Uiso 1.000000 1 R . . .
C31 C -0.0704(3) 0.0254(3) 0.81763(16) 0.0252(7) Uani 1.000000 1 . . . .
C34 C -0.0009(3) 0.0173(3) 0.69845(15) 0.0212(6) Uani 1.000000 1 . . . .
H34 H -0.0973(3) -0.0396(3) 0.68048(15) 0.0255(7) Uiso 1.000000 1 R . . .
C20 C 1.4819(3) 0.9642(3) 0.82969(15) 0.0208(6) Uani 1.000000 1 . . . .
C33 C 0.0983(3) 0.0639(3) 0.65184(15) 0.0190(6) Uani 1.000000 1 . . . .
C27 C 0.4475(3) 0.2762(3) 0.78226(16) 0.0229(6) Uani 1.000000 1 . . . .
C16 C 1.0162(3) 0.6624(3) 0.66662(16) 0.0234(6) Uani 1.000000 1 . . . .
C4 C 1.3011(4) 1.1376(4) 1.00439(16) 0.0294(7) Uani 1.000000 1 . . . .
H4a H 1.3123(4) 1.1509(4) 1.05582(16) 0.0353(9) Uiso 1.000000 1 R . . .
H4b H 1.2544(4) 1.1961(4) 0.98300(16) 0.0353(9) Uiso 1.000000 1 R . . .
C2 C 1.2070(3) 0.7681(3) 0.97665(16) 0.0279(7) Uani 1.000000 1 . . . .
H2a H 1.1968(3) 0.7682(3) 0.92517(16) 0.0335(8) Uiso 1.000000 1 R . . .
H2b H 1.1086(3) 0.7314(3) 0.98788(16) 0.0335(8) Uiso 1.000000 1 R . . .
C13 C 0.5198(4) 0.4489(3) 0.59150(16) 0.0273(7) Uani 1.000000 1 . . . .
H13a H 0.4950(4) 0.4314(3) 0.53997(16) 0.0328(8) Uiso 1.000000 1 R . . .
H13b H 0.4454(4) 0.3810(3) 0.61163(16) 0.0328(8) Uiso 1.000000 1 R . . .
C3 C 1.2050(3) 0.9942(3) 0.97917(16) 0.0275(7) Uani 1.000000 1 . . . .
H3a H 1.1108(3) 0.9716(3) 0.99463(16) 0.0330(8) Uiso 1.000000 1 R . . .
H3b H 1.1867(3) 0.9824(3) 0.92744(16) 0.0330(8) Uiso 1.000000 1 R . . .
C10 C 0.6375(4) 0.6392(4) 0.81517(17) 0.0308(7) Uani 1.000000 1 . . . .
H10a H 0.6268(4) 0.7219(4) 0.82841(17) 0.0370(9) Uiso 1.000000 1 R . . .
H10b H 0.5512(4) 0.5659(4) 0.82343(17) 0.0370(9) Uiso 1.000000 1 R . . .
C9 C 0.7757(4) 0.6318(3) 0.86041(17) 0.0330(8) Uani 1.000000 1 . . . .
H9a H 0.7678(4) 0.6338(3) 0.91047(17) 0.0397(9) Uiso 1.000000 1 R . . .
H9b H 0.8615(4) 0.7075(3) 0.85412(17) 0.0397(9) Uiso 1.000000 1 R . . .
C8 C 0.9324(4) 0.4966(3) 0.86895(17) 0.0324(8) Uani 1.000000 1 . . . .
H8a H 1.0123(4) 0.5702(3) 0.85567(17) 0.0389(9) Uiso 1.000000 1 R . . .
H8b H 0.9441(4) 0.5041(3) 0.92058(17) 0.0389(9) Uiso 1.000000 1 R . . .
C14 C 0.6698(4) 0.3077(3) 0.60028(18) 0.0315(7) Uani 1.000000 1 . . . .
H14a H 0.5837(4) 0.2388(3) 0.61202(18) 0.0378(9) Uiso 1.000000 1 R . . .
H14b H 0.6687(4) 0.2942(3) 0.54967(18) 0.0378(9) Uiso 1.000000 1 R . . .
C15 C 0.8091(4) 0.2979(4) 0.64302(19) 0.0341(8) Uani 1.000000 1 . . . .
H15a H 0.8955(4) 0.3613(4) 0.62831(19) 0.0409(9) Uiso 1.000000 1 R . . .
H15b H 0.8095(4) 0.2092(4) 0.63455(19) 0.0409(9) Uiso 1.000000 1 R . . .
C5 C 1.5616(4) 1.2945(3) 1.02139(17) 0.0305(7) Uani 1.000000 1 . . . .
H5a H 1.5300(4) 1.3685(3) 1.01131(17) 0.0366(9) Uiso 1.000000 1 R . . .
H5b H 1.5733(4) 1.2874(3) 1.07249(17) 0.0366(9) Uiso 1.000000 1 R . . .
C1 C 1.2906(4) 0.6784(3) 1.00221(17) 0.0329(8) Uani 1.000000 1 . . . .
H1a H 1.3077(4) 0.6855(3) 1.05397(17) 0.0394(9) Uiso 1.000000 1 R . . .
H1b H 1.2271(4) 0.5871(3) 0.98593(17) 0.0394(9) Uiso 1.000000 1 R . . .
C6 C 0.9552(4) 0.3497(4) 0.7666(2) 0.0362(8) Uani 1.000000 1 . . . .
H6a H 0.9851(4) 0.2749(4) 0.7593(2) 0.0434(10) Uiso 1.000000 1 R . . .
H6b H 1.0302(4) 0.4289(4) 0.7546(2) 0.0434(10) Uiso 1.000000 1 R . . .
C12 C 0.5172(4) 0.5855(4) 0.61218(18) 0.0338(8) Uani 1.000000 1 . . . .
H12a H 0.6058(4) 0.6534(4) 0.60205(18) 0.0406(9) Uiso 1.000000 1 R . . .
H12b H 0.4335(4) 0.5958(4) 0.58206(18) 0.0406(9) Uiso 1.000000 1 R . . .
C7 C 0.9436(4) 0.3668(4) 0.8447(2) 0.0376(8) Uani 1.000000 1 . . . .
H7a H 1.0295(4) 0.3588(4) 0.8739(2) 0.0451(10) Uiso 1.000000 1 R . . .
H7b H 0.8575(4) 0.2941(4) 0.8536(2) 0.0451(10) Uiso 1.000000 1 R . . .
C11 C 0.5075(4) 0.6106(4) 0.68987(18) 0.0335(8) Uani 1.000000 1 . . . .
H11a H 0.4299(4) 0.5348(4) 0.70313(18) 0.0402(9) Uiso 1.000000 1 R . . .
H11b H 0.4814(4) 0.6882(4) 0.69495(18) 0.0402(9) Uiso 1.000000 1 R . . .
O1W O 0.8486(4) 0.5241(4) 0.4572(2) 0.0723(10) Uani 1.000000 1 . . . .
H1Wa H 0.902(5) 0.568(5) 0.4958(18) 0.1085(15) Uiso 1.000000 1 G . . .
H1Wb H 0.900(5) 0.485(5) 0.442(3) 0.1085(15) Uiso 1.000000 1 G . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn -1.55628 0.70462 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O1 Zn1 O1 180.0 2_877 .
N1 Zn1 O1 95.82(8) 2_877 .
N1 Zn1 O1 84.18(8) . .
N1 Zn1 O1 95.82(8) . 2_877
N1 Zn1 O1 84.18(8) 2_877 2_877
N1 Zn1 N1 180.0 2_877 .
N2 Zn1 O1 92.80(9) . 2_877
N2 Zn1 O1 87.20(9) . .
N2 Zn1 O1 87.20(9) 2_877 2_877
N2 Zn1 O1 92.80(9) 2_877 .
N2 Zn1 N1 94.59(10) 2_877 .
N2 Zn1 N1 85.41(10) . .
N2 Zn1 N1 94.59(10) . 2_877
N2 Zn1 N1 85.41(10) 2_877 2_877
N2 Zn1 N2 180.0 2_877 .
O5 Zn2 O3 177.27(8) . .
N5 Zn2 O3 97.55(9) . .
N5 Zn2 O5 84.23(9) . .
N3 Zn2 O3 91.04(9) . .
N3 Zn2 O5 90.77(9) . .
N3 Zn2 N5 97.48(11) . .
N4 Zn2 O3 90.98(9) . .
N4 Zn2 O5 87.17(9) . .
N4 Zn2 N5 171.26(10) . .
N4 Zn2 N3 84.18(11) . .
N6 Zn2 O3 95.27(9) . .
N6 Zn2 O5 82.82(10) . .
N6 Zn2 N5 84.88(11) . .
N6 Zn2 N3 172.93(10) . .
N6 Zn2 N4 92.51(11) . .
C20 O1 Zn1 129.68(19) . .
C16 O3 Zn2 127.3(2) . .
C27 O5 Zn2 139.4(2) . .
C31 O8 H8 109.5 . .
H1 N1 Zn1 107.37(6) . .
C2 N1 Zn1 115.79(19) . .
C2 N1 H1 107.37(14) . .
C3 N1 Zn1 105.72(18) . .
C3 N1 H1 107.37(15) . .
C3 N1 C2 112.8(2) . .
H2 N2 Zn1 107.51(7) . .
C4 N2 Zn1 105.00(19) . .
C4 N2 H2 107.51(15) . .
C5 N2 Zn1 114.39(19) . .
C5 N2 H2 107.51(16) . .
C5 N2 C4 114.5(3) . .
H5 N5 Zn2 107.35(7) . .
C13 N5 Zn2 114.32(19) . .
C13 N5 H5 107.35(15) . .
C14 N5 Zn2 106.22(19) . .
C14 N5 H5 107.35(16) . .
C14 N5 C13 113.9(3) . .
H3 N3 Zn2 107.41(7) . .
C10 N3 Zn2 105.8(2) . .
C10 N3 H3 107.41(17) . .
C11 N3 Zn2 115.0(2) . .
C11 N3 H3 107.41(17) . .
C11 N3 C10 113.4(3) . .
H4 N4 Zn2 106.82(7) . .
C9 N4 Zn2 106.07(19) . .
C9 N4 H4 106.82(17) . .
C8 N4 Zn2 115.0(2) . .
C8 N4 H4 106.82(16) . .
C8 N4 C9 114.7(3) . .
H6 N6 Zn2 107.21(7) . .
C15 N6 Zn2 106.0(2) . .
C15 N6 H6 107.21(17) . .
C6 N6 Zn2 113.3(2) . .
C6 N6 H6 107.21(18) . .
C6 N6 C15 115.4(3) . .
C18 C19 C21 119.6(3) . .
C20 C19 C21 120.6(3) . .
C20 C19 C18 119.8(2) . .
H21 C21 C19 119.65(17) . .
C22 C21 C19 120.7(3) . .
C22 C21 H21 119.65(16) . .
C23 C17 C18 119.4(3) . .
C16 C17 C18 121.6(2) . .
C16 C17 C23 119.1(3) . .
C24 C25 H25 119.59(16) . .
C26 C25 H25 119.59(17) 2_876 .
C26 C25 C24 120.8(3) 2_876 .
C26 C24 C25 118.3(2) . .
C22 C24 C25 121.8(3) . .
C22 C24 C26 119.9(2) . .
C24 C26 C25 120.9(3) . 2_876
H26 C26 C25 119.57(17) . 2_876
H26 C26 C24 119.57(16) . .
C24 C22 C21 121.5(2) . .
C23 C22 C21 118.8(2) . .
C23 C22 C24 119.7(2) . .
C37 C36 H36 119.55(17) . .
C35 C36 H36 119.55(17) . .
C35 C36 C37 120.9(3) . .
C28 C32 H32 119.11(16) . .
C33 C32 H32 119.11(16) . .
C33 C32 C28 121.8(3) . .
C17 C18 C19 120.2(2) . .
H18 C18 C19 119.88(16) . .
H18 C18 C17 119.88(16) . .
C31 C30 C29 119.5(3) . .
C34 C30 C29 119.8(3) . .
C34 C30 C31 119.9(3) . .
H37 C37 C36 119.90(17) . .
C35 C37 C36 120.2(3) 2_556 .
C35 C37 H37 119.90(17) 2_556 .
C29 C28 C32 119.2(3) . .
C27 C28 C32 119.7(2) . .
C27 C28 C29 121.0(3) . .
C28 C29 C30 120.1(3) . .
H29 C29 C30 119.94(16) . .
H29 C29 C28 119.94(17) . .
C37 C35 C36 118.9(3) 2_556 .
C33 C35 C36 121.2(3) . .
C33 C35 C37 119.9(3) . 2_556
C22 C23 C17 121.2(3) . .
H23 C23 C17 119.41(17) . .
H23 C23 C22 119.41(16) . .
O8 C31 O7 123.6(3) . .
C30 C31 O7 123.8(3) . .
C30 C31 O8 112.5(3) . .
H34 C34 C30 119.53(16) . .
C33 C34 C30 120.9(3) . .
C33 C34 H34 119.53(17) . .
O2 C20 O1 123.7(3) . .
C19 C20 O1 118.2(3) . .
C19 C20 O2 118.1(2) . .
C35 C33 C32 121.9(2) . .
C34 C33 C32 118.1(3) . .
C34 C33 C35 120.0(3) . .
O5 C27 O6 126.0(3) . .
C28 C27 O6 118.7(3) . .
C28 C27 O5 115.3(3) . .
O4 C16 O3 125.7(3) . .
C17 C16 O3 117.5(3) . .
C17 C16 O4 116.8(3) . .
H4a C4 N2 109.61(15) . .
H4b C4 N2 109.61(16) . .
H4b C4 H4a 108.1 . .
C3 C4 N2 110.2(3) . .
C3 C4 H4a 109.61(15) . .
C3 C4 H4b 109.61(17) . .
H2a C2 N1 108.89(15) . .
H2b C2 N1 108.89(15) . .
H2b C2 H2a 107.7 . .
C1 C2 N1 113.4(3) . .
C1 C2 H2a 108.89(17) . .
C1 C2 H2b 108.89(17) . .
H13a C13 N5 109.17(16) . .
H13b C13 N5 109.17(15) . .
H13b C13 H13a 107.9 . .
C12 C13 N5 112.2(3) . .
C12 C13 H13a 109.17(17) . .
C12 C13 H13b 109.17(17) . .
C4 C3 N1 109.4(3) . .
H3a C3 N1 109.79(14) . .
H3a C3 C4 109.79(16) . .
H3b C3 N1 109.79(15) . .
H3b C3 C4 109.79(16) . .
H3b C3 H3a 108.2 . .
H10a C10 N3 109.80(17) . .
H10b C10 N3 109.80(17) . .
H10b C10 H10a 108.2 . .
C9 C10 N3 109.4(3) . .
C9 C10 H10a 109.80(19) . .
C9 C10 H10b 109.80(18) . .
C10 C9 N4 108.7(3) . .
H9a C9 N4 109.95(16) . .
H9a C9 C10 109.95(17) . .
H9b C9 N4 109.95(17) . .
H9b C9 C10 109.95(18) . .
H9b C9 H9a 108.3 . .
H8a C8 N4 108.99(16) . .
H8b C8 N4 108.99(17) . .
H8b C8 H8a 107.8 . .
C7 C8 N4 113.0(3) . .
C7 C8 H8a 108.99(19) . .
C7 C8 H8b 108.99(18) . .
H14a C14 N5 109.66(16) . .
H14b C14 N5 109.66(16) . .
H14b C14 H14a 108.2 . .
C15 C14 N5 110.0(3) . .
C15 C14 H14a 109.66(18) . .
C15 C14 H14b 109.66(18) . .
C14 C15 N6 108.8(3) . .
H15a C15 N6 109.93(17) . .
H15a C15 C14 109.93(18) . .
H15b C15 N6 109.93(17) . .
H15b C15 C14 109.93(18) . .
H15b C15 H15a 108.3 . .
H5a C5 N2 109.39(17) . .
H5b C5 N2 109.39(16) . .
H5b C5 H5a 108.0 . .
C1 C5 N2 111.2(3) 2_877 .
C1 C5 H5a 109.39(18) 2_877 .
C1 C5 H5b 109.39(17) 2_877 .
C5 C1 C2 117.1(3) 2_877 .
H1a C1 C2 108.03(17) . .
H1a C1 C5 108.03(17) . 2_877
H1b C1 C2 108.03(17) . .
H1b C1 C5 108.03(18) . 2_877
H1b C1 H1a 107.3 . .
H6a C6 N6 109.41(18) . .
H6b C6 N6 109.41(18) . .
H6b C6 H6a 108.0 . .
C7 C6 N6 111.1(3) . .
C7 C6 H6a 109.41(19) . .
C7 C6 H6b 109.41(19) . .
H12a C12 C13 108.42(18) . .
H12b C12 C13 108.42(18) . .
H12b C12 H12a 107.5 . .
C11 C12 C13 115.4(3) . .
C11 C12 H12a 108.42(19) . .
C11 C12 H12b 108.42(19) . .
C6 C7 C8 116.1(3) . .
H7a C7 C8 108.26(19) . .
H7a C7 C6 108.26(19) . .
H7b C7 C8 108.26(19) . .
H7b C7 C6 108.26(19) . .
H7b C7 H7a 107.4 . .
C12 C11 N3 112.2(3) . .
H11a C11 N3 109.16(17) . .
H11a C11 C12 109.16(19) . .
H11b C11 N3 109.16(18) . .
H11b C11 C12 109.16(19) . .
H11b C11 H11a 107.9 . .
H1Wb O1W H1Wa 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.2805(19) 2_877
Zn1 O1 2.2805(19) .
Zn1 N1 2.082(2) 2_877
Zn1 N1 2.082(2) .
Zn1 N2 2.104(3) .
Zn1 N2 2.104(3) 2_877
Zn2 O3 2.169(2) .
Zn2 O5 2.272(2) .
Zn2 N5 2.078(3) .
Zn2 N3 2.108(3) .
Zn2 N4 2.106(3) .
Zn2 N6 2.108(3) .
O1 C20 1.254(3) .
O6 C27 1.245(4) .
O3 C16 1.266(3) .
O5 C27 1.262(4) .
O2 C20 1.269(4) .
O7 C31 1.208(4) .
O4 C16 1.251(4) .
O8 H8 0.8200 .
O8 C31 1.333(4) .
N1 H1 0.9100 .
N1 C2 1.471(4) .
N1 C3 1.470(4) .
N2 H2 0.9100 .
N2 C4 1.483(4) .
N2 C5 1.468(4) .
N5 H5 0.9100 .
N5 C13 1.468(4) .
N5 C14 1.483(4) .
N3 H3 0.9100 .
N3 C10 1.474(4) .
N3 C11 1.490(4) .
N4 H4 0.9100 .
N4 C9 1.469(4) .
N4 C8 1.469(4) .
N6 H6 0.9100 .
N6 C15 1.471(4) .
N6 C6 1.475(4) .
C19 C21 1.400(4) .
C19 C18 1.391(4) .
C19 C20 1.513(4) .
C21 H21 0.9300 .
C21 C22 1.398(4) .
C17 C18 1.397(4) .
C17 C23 1.397(4) .
C17 C16 1.518(4) .
C25 H25 0.9300 .
C25 C24 1.391(4) .
C25 C26 1.389(4) 2_876
C24 C26 1.396(4) .
C24 C22 1.503(3) .
C26 H26 0.9300 .
C22 C23 1.389(4) .
C36 H36 0.9300 .
C36 C37 1.379(4) .
C36 C35 1.396(4) .
C32 H32 0.9300 .
C32 C28 1.386(4) .
C32 C33 1.401(4) .
C18 H18 0.9300 .
C30 C29 1.400(4) .
C30 C31 1.482(4) .
C30 C34 1.388(4) .
C37 H37 0.9300 .
C37 C35 1.406(4) 2_556
C28 C29 1.390(4) .
C28 C27 1.523(4) .
C29 H29 0.9300 .
C35 C33 1.481(4) .
C23 H23 0.9300 .
C34 H34 0.9300 .
C34 C33 1.397(4) .
C4 H4a 0.9700 .
C4 H4b 0.9700 .
C4 C3 1.514(5) .
C2 H2a 0.9700 .
C2 H2b 0.9700 .
C2 C1 1.525(5) .
C13 H13a 0.9700 .
C13 H13b 0.9700 .
C13 C12 1.530(5) .
C3 H3a 0.9700 .
C3 H3b 0.9700 .
C10 H10a 0.9700 .
C10 H10b 0.9700 .
C10 C9 1.522(5) .
C9 H9a 0.9700 .
C9 H9b 0.9700 .
C8 H8a 0.9700 .
C8 H8b 0.9700 .
C8 C7 1.515(5) .
C14 H14a 0.9700 .
C14 H14b 0.9700 .
C14 C15 1.522(5) .
C15 H15a 0.9700 .
C15 H15b 0.9700 .
C5 H5a 0.9700 .
C5 H5b 0.9700 .
C5 C1 1.528(5) 2_877
C1 H1a 0.9700 .
C1 H1b 0.9700 .
C6 H6a 0.9700 .
C6 H6b 0.9700 .
C6 C7 1.523(5) .
C12 H12a 0.9700 .
C12 H12b 0.9700 .
C12 C11 1.524(5) .
C7 H7a 0.9700 .
C7 H7b 0.9700 .
C11 H11a 0.9700 .
C11 H11b 0.9700 .
O1W H1Wa 0.8501 .
O1W H1Wb 0.8501 .
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
Zn1 O1 C20 O2 -1.2(3) . . . .
Zn1 O1 C20 O2 -1.2(3) 2_877 . . .
Zn1 O1 C20 C19 178.8(2) 2_877 . . .
Zn1 O1 C20 C19 178.8(2) . . . .
Zn1 N1 C2 C1 53.0(2) . . . .
Zn1 N1 C2 C1 53.0(2) 2_877 . . .
Zn1 N1 C3 C4 -41.89(18) . . . .
Zn1 N1 C3 C4 -41.89(18) 2_877 . . .
Zn1 N2 C4 C3 -38.79(18) . . . .
Zn1 N2 C4 C3 -38.79(18) 2_877 . . .
Zn1 N2 C5 C1 -58.7(2) . 2_877 2_877 .
Zn1 N2 C5 C1 58.7(2) . . . 2_877
Zn2 O3 C16 O4 5.8(3) . . . .
Zn2 O3 C16 C17 -173.2(2) . . . .
Zn2 O5 C27 O6 -13.1(3) . . . .
Zn2 O5 C27 C28 165.3(3) . . . .
Zn2 N5 C13 C12 55.3(2) . . . .
Zn2 N5 C14 C15 -39.7(2) . . . .
Zn2 N3 C10 C9 41.1(2) . . . .
Zn2 N3 C11 C12 -50.4(2) . . . .
Zn2 N4 C9 C10 42.37(19) . . . .
Zn2 N4 C8 C7 -56.6(2) . . . .
Zn2 N6 C15 C14 -41.0(2) . . . .
Zn2 N6 C6 C7 62.2(2) . . . .
O1 C20 C19 C21 169.0(3) . . . .
O1 C20 C19 C18 -10.3(3) . . . .
O6 C27 C28 C32 -176.7(3) . . . .
O6 C27 C28 C29 6.0(4) . . . .
O3 C16 C17 C18 9.6(3) . . . .
O3 C16 C17 C23 -170.0(3) . . . .
O5 C27 C28 C32 4.8(3) . . . .
O5 C27 C28 C29 -172.4(3) . . . .
O2 C20 C19 C21 -10.9(3) . . . .
O2 C20 C19 C18 169.7(3) . . . .
O7 C31 C30 C29 -2.3(4) . . . .
O7 C31 C30 C34 -172.5(3) . . . .
O4 C16 C17 C18 -169.5(3) . . . .
O4 C16 C17 C23 10.9(4) . . . .
O8 C31 C30 C29 174.6(3) . . . .
O8 C31 C30 C34 4.4(3) . . . .
N1 C2 C1 C5 -68.6(3) . . . 2_877
N1 C3 C4 N2 56.4(2) . . . .
N2 C5 C1 C2 -71.8(3) . . 2_877 2_877
N5 C13 C12 C11 -76.6(3) . . . .
N5 C14 C15 N6 56.0(3) . . . .
N3 C10 C9 N4 -58.0(3) . . . .
N3 C11 C12 C13 73.3(3) . . . .
N4 C8 C7 C6 69.3(3) . . . .
N6 C6 C7 C8 -72.5(3) . . . .
C19 C21 C22 C24 176.2(3) . . . .
C19 C21 C22 C23 -2.3(3) . . . .
C19 C18 C17 C23 -2.1(3) . . . .
C19 C18 C17 C16 178.3(3) . . . .
C21 C22 C24 C25 42.9(3) . . . .
C21 C22 C24 C26 -136.7(3) . . . .
C21 C22 C23 C17 2.1(3) . . . .
C17 C23 C22 C24 -176.5(3) . . . .
C25 C24 C26 C25 -0.0(3) . . . 2_876
C25 C24 C22 C23 -138.6(3) . . . .
C25 C26 C24 C25 -0.0(3) 2_876 . . .
C25 C26 C24 C22 179.6(3) 2_876 . . .
C36 C37 C35 C36 0.4(3) . . 2_556 2_556
C36 C37 C35 C33 -179.9(3) . . 2_556 2_556
C36 C35 C37 C36 -0.4(3) . . 2_556 2_556
C36 C35 C33 C32 139.5(3) . . . .
C36 C35 C33 C34 -42.8(3) . . . .
C32 C28 C29 C30 0.8(3) . . . .
C32 C33 C35 C37 -40.8(3) . . . 2_556
C32 C33 C34 C30 2.0(3) . . . .
C30 C29 C28 C27 178.1(3) . . . .
C30 C34 C33 C35 -175.8(3) . . . .
C37 C35 C33 C34 136.9(3) 2_556 . . .

_cod_database_fobs_code 1565990
