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#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/05/4300574.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_4300574
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051573l
_journal_year                    2006
_chemical_formula_moiety         'C36 H26 N8 O2 Zn1, C H2 Cl2'
_chemical_formula_sum            'C37 H28 Cl2 N8 O2 Zn'
_chemical_formula_weight         752.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.88(3)
_cell_angle_beta                 77.58(4)
_cell_angle_gamma                65.83(3)
_cell_formula_units_Z            2
_cell_length_a                   11.477(7)
_cell_length_b                   11.716(4)
_cell_length_c                   14.741(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1709.9(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.462
_cod_database_code               4300574
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1B C -0.1985(11) 0.5133(13) 0.1579(9) 0.040(3) Uani 1 1 d . . .
C1A C 0.1606(11) 0.5158(11) 0.3424(8) 0.032(3) Uani 1 1 d . . .
C2B C -0.3265(12) 0.5502(13) 0.1288(9) 0.042(3) Uani 1 1 d . . .
C2A C 0.2648(12) 0.5613(13) 0.3448(9) 0.037(3) Uani 1 1 d . . .
C3B C -0.3796(13) 0.4563(14) 0.1414(9) 0.048(4) Uani 1 1 d . . .
H3B H -0.333 0.3688 0.1643 0.058 Uiso 1 1 calc R . .
C3A C 0.3768(14) 0.4754(15) 0.3844(10) 0.060(4) Uani 1 1 d . . .
H3A H 0.3911 0.3884 0.4123 0.072 Uiso 1 1 calc R . .
C4B C -0.5052(14) 0.5000(17) 0.1180(10) 0.061(4) Uani 1 1 d . . .
H4B H -0.5459 0.442 0.1291 0.073 Uiso 1 1 calc R . .
C4A C 0.4676(14) 0.5302(19) 0.3792(12) 0.069(5) Uani 1 1 d . . .
H4A H 0.5444 0.4778 0.4058 0.083 Uiso 1 1 calc R . .
C5B C -0.5672(13) 0.6277(16) 0.0792(10) 0.056(4) Uani 1 1 d . . .
H5B H -0.6501 0.6579 0.0622 0.067 Uiso 1 1 calc R . .
C5A C 0.4474(17) 0.6528(19) 0.3379(14) 0.078(5) Uani 1 1 d . . .
H5A H 0.5069 0.6884 0.3369 0.094 Uiso 1 1 calc R . .
C6B C -0.5052(14) 0.7124(14) 0.0653(10) 0.057(4) Uani 1 1 d . . .
H6B H -0.547 0.7993 0.0365 0.068 Uiso 1 1 calc R . .
C6A C 0.3330(18) 0.7272(16) 0.2959(12) 0.072(5) Uani 1 1 d . . .
H6A H 0.3204 0.8122 0.2621 0.087 Uiso 1 1 calc R . .
C7B C -0.1094(10) 0.5784(11) 0.1005(8) 0.032(3) Uani 1 1 d . . .
C7A C 0.0249(12) 0.5919(12) 0.3734(9) 0.038(3) Uani 1 1 d . . .
C8B C -0.1296(12) 0.6573(11) 0.0091(9) 0.042(3) Uani 1 1 d . . .
H8B H -0.2014 0.6723 -0.0191 0.05 Uiso 1 1 calc R . .
C8A C -0.0051(14) 0.6837(14) 0.4227(10) 0.054(4) Uani 1 1 d . . .
H8A H 0.059 0.7009 0.4389 0.064 Uiso 1 1 calc R . .
C9B C -0.0401(14) 0.7145(12) -0.0406(9) 0.047(3) Uani 1 1 d . . .
H9B H -0.0518 0.7692 -0.1018 0.056 Uiso 1 1 calc R . .
C9A C -0.1334(17) 0.7501(16) 0.4478(12) 0.071(5) Uani 1 1 d . . .
H9A H -0.1574 0.811 0.4831 0.086 Uiso 1 1 calc R . .
C10B C 0.0664(14) 0.6866(14) 0.0047(11) 0.055(4) Uani 1 1 d . . .
H10B H 0.1273 0.7234 -0.0253 0.066 Uiso 1 1 calc R . .
C10A C -0.2234(16) 0.7248(17) 0.4198(12) 0.073(5) Uani 1 1 d . . .
H10A H -0.3101 0.7735 0.4307 0.088 Uiso 1 1 calc R . .
C11B C 0.0798(12) 0.6048(13) 0.0933(10) 0.050(4) Uani 1 1 d . . .
H11B H 0.1523 0.585 0.1224 0.06 Uiso 1 1 calc R . .
C11A C -0.1852(14) 0.6267(16) 0.3754(11) 0.064(4) Uani 1 1 d . . .
H11A H -0.2482 0.6068 0.3606 0.077 Uiso 1 1 calc R . .
C12B C -0.1579(11) 0.2768(12) 0.3680(9) 0.038(3) Uani 1 1 d . . .
C12A C 0.2790(13) 0.2635(12) 0.2377(8) 0.039(3) Uani 1 1 d . . .
C13B C -0.2175(11) 0.1884(12) 0.4360(8) 0.036(3) Uani 1 1 d . . .
C13A C 0.4023(13) 0.1640(12) 0.2062(9) 0.045(3) Uani 1 1 d . . .
C14B C -0.3268(12) 0.1867(13) 0.4158(10) 0.049(4) Uani 1 1 d . . .
H14B H -0.3632 0.2425 0.3602 0.058 Uiso 1 1 calc R . .
C14A C 0.5185(14) 0.1559(16) 0.2245(11) 0.067(5) Uani 1 1 d . . .
H14A H 0.5218 0.2143 0.2535 0.081 Uiso 1 1 calc R . .
C15B C -0.3862(14) 0.1029(14) 0.4769(12) 0.063(4) Uani 1 1 d . . .
H15B H -0.4592 0.1006 0.4609 0.076 Uiso 1 1 calc R . .
C15A C 0.6297(14) 0.0608(17) 0.1996(13) 0.082(6) Uani 1 1 d . . .
H15A H 0.7084 0.0551 0.2117 0.099 Uiso 1 1 calc R . .
C16B C -0.3345(15) 0.0251(14) 0.5599(11) 0.059(4) Uani 1 1 d . . .
H16B H -0.3758 -0.0269 0.6031 0.071 Uiso 1 1 calc R . .
C16A C 0.6248(19) -0.0269(19) 0.1563(15) 0.096(7) Uani 1 1 d . . .
H16A H 0.6998 -0.0917 0.14 0.115 Uiso 1 1 calc R . .
C17B C -0.2236(16) 0.0225(15) 0.5804(10) 0.065(4) Uani 1 1 d . . .
H17B H -0.1886 -0.033 0.6366 0.078 Uiso 1 1 calc R . .
C17A C 0.512(2) -0.0176(16) 0.1384(13) 0.088(6) Uani 1 1 d . . .
H17A H 0.5085 -0.0755 0.1089 0.106 Uiso 1 1 calc R . .
C18B C -0.1620(13) 0.1008(12) 0.5191(9) 0.044(3) Uani 1 1 d . . .
H18B H -0.0842 0.0958 0.5325 0.053 Uiso 1 1 calc R . .
C18A C 0.4019(15) 0.0760(13) 0.1629(11) 0.060(4) Uani 1 1 d . . .
H18A H 0.3241 0.0806 0.1499 0.072 Uiso 1 1 calc R . .
N1B N -0.1514(8) 0.4246(9) 0.2332(7) 0.033(2) Uani 1 1 d . . .
N1A N 0.1739(10) 0.4194(10) 0.3115(7) 0.038(3) Uani 1 1 d . . .
N2B N -0.3905(10) 0.6752(12) 0.0911(8) 0.048(3) Uani 1 1 d . . .
N2A N 0.2433(11) 0.6848(14) 0.3011(9) 0.063(4) Uani 1 1 d . . .
N3B N -0.0048(10) 0.5515(10) 0.1406(7) 0.044(3) Uani 1 1 d . . .
N3A N -0.0626(10) 0.5580(11) 0.3523(7) 0.046(3) Uani 1 1 d . . .
N4B N -0.2176(9) 0.3527(10) 0.2911(7) 0.038(3) Uani 1 1 d . . .
N4A N 0.2926(9) 0.3440(10) 0.2792(7) 0.035(2) Uani 1 1 d . . .
O1B O -0.0514(8) 0.2718(9) 0.3853(6) 0.053(3) Uani 1 1 d . . .
O1A O 0.1735(8) 0.2637(8) 0.2238(6) 0.046(2) Uani 1 1 d . . .
Zn1 Zn 0.01693(15) 0.40201(16) 0.27856(11) 0.0431(6) Uani 1 1 d . . .
C1 C -0.0319(19) 1.086(2) -0.1653(15) 0.104(7) Uani 1 1 d . . .
H11 H 0.0395 1.083 -0.1383 0.125 Uiso 1 1 calc R . .
H21 H -0.0699 1.1728 -0.2048 0.125 Uiso 1 1 calc R . .
Cl1 Cl -0.1450(6) 1.0558(6) -0.0726(5) 0.128(2) Uani 1 1 d . . .
Cl2 Cl 0.0267(6) 0.9793(6) -0.2380(5) 0.130(2) Uani 1 1 d . . .
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
C1B N1B 1.298(14) . ?
C1B C2B 1.470(16) . ?
C1B C7B 1.487(16) . ?
C1A N1A 1.287(15) . ?
C1A C7A 1.497(16) . ?
C1A C2A 1.505(16) . ?
C2B N2B 1.335(16) . ?
C2B C3B 1.410(17) . ?
C2A N2A 1.329(17) . ?
C2A C3A 1.380(18) . ?
C3B C4B 1.400(18) . ?
C3A C4A 1.410(19) . ?
C4B C5B 1.36(2) . ?
C4A C5A 1.32(2) . ?
C5B C6B 1.387(19) . ?
C5A C6A 1.40(2) . ?
C6B N2B 1.308(16) . ?
C6A N2A 1.293(19) . ?
C7B N3B 1.330(14) . ?
C7B C8B 1.382(16) . ?
C7A N3A 1.342(15) . ?
C7A C8A 1.371(17) . ?
C8B C9B 1.406(17) . ?
C8A C9A 1.39(2) . ?
C9B C10B 1.391(18) . ?
C9A C10A 1.35(2) . ?
C10B C11B 1.354(18) . ?
C10A C11A 1.37(2) . ?
C11B N3B 1.324(15) . ?
C11A N3A 1.334(17) . ?
C12B O1B 1.276(13) . ?
C12B N4B 1.324(15) . ?
C12B C13B 1.478(16) . ?
C12A O1A 1.269(14) . ?
C12A N4A 1.345(15) . ?
C12A C13A 1.510(18) . ?
C13B C14B 1.359(16) . ?
C13B C18B 1.406(17) . ?
C13A C18A 1.373(18) . ?
C13A C14A 1.377(18) . ?
C14B C15B 1.405(18) . ?
C14A C15A 1.38(2) . ?
C15B C16B 1.363(19) . ?
C15A C16A 1.39(2) . ?
C16B C17B 1.36(2) . ?
C16A C17A 1.33(2) . ?
C17B C18B 1.378(18) . ?
C17A C18A 1.36(2) . ?
N1B N4B 1.347(12) . ?
N1B Zn1 2.068(9) . ?
N1A N4A 1.364(13) . ?
N1A Zn1 2.064(10) . ?
N3B Zn1 2.216(10) . ?
N3A Zn1 2.190(11) . ?
O1B Zn1 2.091(8) . ?
O1A Zn1 2.076(9) . ?
C1 Cl1 1.73(2) . ?
C1 Cl2 1.73(2) . ?
