#------------------------------------------------------------------------------
#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/04/4300451.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_4300451
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051290t
_journal_year                    2006
_chemical_formula_moiety         'C29 H48 Cl3 Cu N6 '
_chemical_formula_sum            'C29 H48 Cl3 Cu N6'
_chemical_formula_weight         650.64
_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                109.96(2)
_cell_angle_beta                 96.35(3)
_cell_angle_gamma                105.55(3)
_cell_formula_units_Z            2
_cell_length_a                   9.767(7)
_cell_length_b                   11.841(8)
_cell_length_c                   16.592(12)
_cell_measurement_temperature    212.1
_cell_volume                     1693.8(21)
_exptl_crystal_density_diffrn    1.276
_cod_original_formula_sum        'C29 H48 Cl3 Cu N6 '
_cod_database_code               4300451
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26683(5) 0.31717(5) 0.76274(4) 0.0333(2) Uani 1.00 1 d . . .
Cl1 Cl 0.49284(11) 0.34194(12) 0.75252(9) 0.0437(3) Uani 1.00 1 d . . .
Cl41 Cl 0.2040(2) 0.6136(2) 0.65990(13) 0.0732(6) Uani 1.00 1 d . . .
Cl42 Cl 0.5157(2) 0.6699(2) 0.6757(2) 0.0882(8) Uani 1.00 1 d . . .
N11 N 0.0998(3) 0.2110(3) 0.8009(2) 0.0250(9) Uani 1.00 1 d . . .
N12 N -0.0330(3) 0.2301(3) 0.7872(2) 0.0227(8) Uani 1.00 1 d . . .
N21 N 0.0978(4) 0.2671(3) 0.6469(2) 0.0266(9) Uani 1.00 1 d . . .
N22 N -0.0256(3) 0.2950(3) 0.6656(2) 0.0231(8) Uani 1.00 1 d . . .
N31 N 0.1984(3) 0.4786(3) 0.8205(2) 0.0237(8) Uani 1.00 1 d . . .
N32 N 0.0505(3) 0.4515(3) 0.8125(2) 0.0219(8) Uani 1.00 1 d . . .
C1 C -0.0457(4) 0.3265(4) 0.7546(3) 0.0207(9) Uani 1.00 1 d . . .
C11 C 0.1925(7) -0.0454(6) 0.7550(4) 0.065(2) Uani 1.00 1 d . . .
C12 C 0.1811(7) 0.0132(6) 0.9143(5) 0.060(2) Uani 1.00 1 d . . .
C13 C 0.1931(5) 0.0590(4) 0.8391(3) 0.0351(12) Uani 1.00 1 d . . .
C14 C 0.0723(4) 0.1113(4) 0.8229(3) 0.0277(10) Uani 1.00 1 d . . .
C15 C -0.0749(5) 0.0673(4) 0.8248(3) 0.0334(12) Uani 1.00 1 d . . .
C16 C -0.1408(4) 0.1432(4) 0.8006(3) 0.0254(10) Uani 1.00 1 d . . .
C17 C -0.2988(4) 0.1369(4) 0.7866(3) 0.0287(11) Uani 1.00 1 d . . .
C18 C -0.3785(5) 0.0630(5) 0.6922(3) 0.043(1) Uani 1.00 1 d . . .
C19 C -0.3757(6) 0.0786(6) 0.8454(4) 0.050(2) Uani 1.00 1 d . . .
C21 C 0.2145(7) 0.0811(6) 0.5209(5) 0.060(2) Uani 1.00 1 d . . .
C22 C 0.1849(9) 0.1999(9) 0.4251(4) 0.080(3) Uani 1.00 1 d . . .
C23 C 0.2039(5) 0.2050(4) 0.5179(3) 0.0348(12) Uani 1.00 1 d . . .
C24 C 0.0869(4) 0.2434(4) 0.5613(3) 0.0267(10) Uani 1.00 1 d . . .
C25 C -0.0432(5) 0.2551(4) 0.5253(3) 0.0308(11) Uani 1.00 1 d . . .
C26 C -0.1131(4) 0.2886(4) 0.5929(3) 0.0275(10) Uani 1.00 1 d . . .
C27 C -0.2520(5) 0.3212(5) 0.5938(3) 0.0348(12) Uani 1.00 1 d . . .
C28 C -0.3686(6) 0.2315(7) 0.5110(4) 0.061(2) Uani 1.00 1 d . . .
C29 C -0.2207(7) 0.4595(6) 0.6057(5) 0.062(2) Uani 1.00 1 d . . .
C31 C 0.4641(5) 0.8009(5) 0.9066(4) 0.0394(13) Uani 1.00 1 d . . .
C32 C 0.4844(5) 0.6489(5) 0.9798(4) 0.045(2) Uani 1.00 1 d . . .
C33 C 0.4195(4) 0.6622(4) 0.8965(3) 0.0289(11) Uani 1.00 1 d . . .
C34 C 0.2568(4) 0.6010(4) 0.8717(3) 0.0234(10) Uani 1.00 1 d . . .
C35 C 0.1471(4) 0.6529(4) 0.8967(3) 0.0290(10) Uani 1.00 1 d . . .
C36 C 0.0166(4) 0.5576(4) 0.8582(3) 0.0239(10) Uani 1.00 1 d . . .
C37 C -0.1359(4) 0.5552(4) 0.8660(3) 0.0295(11) Uani 1.00 1 d . . .
C38 C -0.1578(6) 0.6801(5) 0.8682(5) 0.056(2) Uani 1.00 1 d . . .
C39 C -0.1721(7) 0.5298(7) 0.9456(5) 0.062(2) Uani 1.00 1 d . . .
C41 C 0.3453(8) 0.5530(6) 0.6473(4) 0.062(2) Uani 1.00 1 d . . .
H1 H -0.1426 0.3284 0.7532 0.024 Uiso 1.00 1 c R . .
H2 H 0.2897 -0.0437 0.7527 0.077 Uiso 1.00 1 c R . .
H3 H 0.1503 -0.0328 0.7057 0.077 Uiso 1.00 1 c R . .
H4 H 0.1371 -0.1253 0.7540 0.077 Uiso 1.00 1 c R . .
H5 H 0.0813 -0.0199 0.9147 0.077 Uiso 1.00 1 c R . .
H6 H 0.2300 0.0824 0.9687 0.077 Uiso 1.00 1 c R . .
H7 H 0.2246 -0.0515 0.9064 0.077 Uiso 1.00 1 c R . .
H8 H 0.2833 0.1258 0.8554 0.043 Uiso 1.00 1 c R . .
H9 H -0.1203 -0.0026 0.8393 0.041 Uiso 1.00 1 c R . .
H10 H -0.3014 0.2213 0.8033 0.034 Uiso 1.00 1 c R . .
H11 H -0.3703 0.1194 0.6623 0.050 Uiso 1.00 1 c R . .
H12 H -0.4784 0.0236 0.6892 0.050 Uiso 1.00 1 c R . .
H13 H -0.3368 -0.0003 0.6652 0.050 Uiso 1.00 1 c R . .
H14 H -0.4160 -0.0111 0.8149 0.062 Uiso 1.00 1 c R . .
H15 H -0.4515 0.1126 0.8603 0.062 Uiso 1.00 1 c R . .
H16 H -0.3073 0.0978 0.8975 0.062 Uiso 1.00 1 c R . .
H17 H 0.1196 0.0256 0.5141 0.083 Uiso 1.00 1 c R . .
H18 H 0.2733 0.0976 0.5758 0.083 Uiso 1.00 1 c R . .
H19 H 0.2569 0.0424 0.4746 0.083 Uiso 1.00 1 c R . .
H20 H 0.2780 0.2285 0.4130 0.116 Uiso 1.00 1 c R . .
H21 H 0.1306 0.2532 0.4190 0.116 Uiso 1.00 1 c R . .
H22 H 0.1345 0.1150 0.3849 0.116 Uiso 1.00 1 c R . .
H23 H 0.2940 0.2692 0.5508 0.041 Uiso 1.00 1 c R . .
H24 H -0.0764 0.2424 0.4658 0.037 Uiso 1.00 1 c R . .
H25 H -0.2872 0.3109 0.6429 0.047 Uiso 1.00 1 c R . .
H26 H -0.3613 0.2655 0.4668 0.072 Uiso 1.00 1 c R . .
H27 H -0.4624 0.2219 0.5239 0.072 Uiso 1.00 1 c R . .
H28 H -0.3546 0.1509 0.4906 0.072 Uiso 1.00 1 c R . .
H29 H -0.1976 0.5112 0.6667 0.083 Uiso 1.00 1 c R . .
H30 H -0.3044 0.4690 0.5774 0.083 Uiso 1.00 1 c R . .
H31 H -0.1407 0.4848 0.5807 0.083 Uiso 1.00 1 c R . .
H32 H 0.3946 0.8378 0.9298 0.048 Uiso 1.00 1 c R . .
H33 H 0.4685 0.8050 0.8507 0.048 Uiso 1.00 1 c R . .
H34 H 0.5572 0.8463 0.9454 0.048 Uiso 1.00 1 c R . .
H35 H 0.5768 0.6382 0.9758 0.055 Uiso 1.00 1 c R . .
H36 H 0.4211 0.5771 0.9857 0.055 Uiso 1.00 1 c R . .
H37 H 0.4958 0.7234 1.0295 0.055 Uiso 1.00 1 c R . .
H38 H 0.4579 0.6178 0.8501 0.033 Uiso 1.00 1 c R . .
H39 H 0.1613 0.7385 0.9334 0.033 Uiso 1.00 1 c R . .
H40 H -0.2012 0.4880 0.8151 0.035 Uiso 1.00 1 c R . .
H41 H -0.1338 0.7387 0.9276 0.076 Uiso 1.00 1 c R . .
H42 H -0.2568 0.6637 0.8430 0.076 Uiso 1.00 1 c R . .
H43 H -0.0967 0.7151 0.8360 0.076 Uiso 1.00 1 c R . .
H44 H -0.2131 0.4407 0.9297 0.089 Uiso 1.00 1 c R . .
H45 H -0.2403 0.5701 0.9668 0.089 Uiso 1.00 1 c R . .
H46 H -0.0858 0.5623 0.9904 0.089 Uiso 1.00 1 c R . .
H47 H 0.3467 0.5055 0.6832 0.077 Uiso 1.00 1 c R . .
H48 H 0.3285 0.4985 0.5874 0.077 Uiso 1.00 1 c R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cl1 2.181(1) ? . .
Cu1 N11 2.077(4) ? . .
Cu1 N21 2.183(4) ? . .
Cu1 N31 2.144(4) ? . .
Cl41 C41 1.719(9) ? . .
Cl42 C41 1.747(7) ? . .
N11 Cu1 2.077(4) ? . .
N11 N12 1.383(5) ? . .
N11 C14 1.321(7) ? . .
N12 N11 1.383(5) ? . .
N12 C1 1.447(6) ? . .
N12 C16 1.358(6) ? . .
N21 N22 1.373(5) ? . .
N21 C24 1.336(6) ? . .
N22 C1 1.445(6) ? . .
N22 C26 1.366(6) ? . .
N31 N32 1.374(4) ? . .
N31 C34 1.326(5) ? . .
N32 C1 1.443(4) ? . .
N32 C36 1.375(5) ? . .
C11 C13 1.514(8) ? . .
C12 C13 1.53(1) ? . .
C13 C12 1.53(1) ? . .
C13 C14 1.511(7) ? . .
C14 N11 1.321(7) ? . .
C14 C15 1.399(6) ? . .
C15 C16 1.372(8) ? . .
C16 C17 1.513(6) ? . .
C17 C18 1.502(6) ? . .
C17 C19 1.528(9) ? . .
C21 C23 1.52(1) ? . .
C22 C23 1.51(1) ? . .
C23 C24 1.507(7) ? . .
C24 C25 1.405(7) ? . .
C25 C26 1.375(7) ? . .
C26 C27 1.507(7) ? . .
C27 C28 1.524(6) ? . .
C27 C29 1.520(9) ? . .
C31 C33 1.527(7) ? . .
C32 C33 1.530(9) ? . .
C33 C34 1.501(5) ? . .
C34 C35 1.405(7) ? . .
C35 C36 1.365(5) ? . .
C36 C37 1.503(6) ? . .
C37 C38 1.538(9) ? . .
C37 C39 1.51(1) ? . .
C1 H1 0.9500 ? . .
C11 H2 0.9500 ? . .
C11 H3 0.9500 ? . .
C11 H4 0.9500 ? . .
C12 H5 0.9500 ? . .
C12 H6 0.9500 ? . .
C12 H7 0.9500 ? . .
C13 H8 0.9500 ? . .
C15 H9 0.9500 ? . .
C17 H10 0.9500 ? . .
C18 H11 0.9500 ? . .
C18 H12 0.9500 ? . .
C18 H13 0.9500 ? . .
C19 H14 0.9500 ? . .
C19 H15 0.9500 ? . .
C19 H16 0.9501 ? . .
C21 H17 0.9500 ? . .
C21 H18 0.9500 ? . .
C21 H19 0.9500 ? . .
C22 H20 0.9499 ? . .
C22 H21 0.9500 ? . .
C22 H22 0.9500 ? . .
C23 H23 0.9500 ? . .
C25 H24 0.9499 ? . .
C27 H25 0.9500 ? . .
C28 H26 0.9500 ? . .
C28 H27 0.9500 ? . .
C28 H28 0.9500 ? . .
C29 H29 0.9500 ? . .
C29 H30 0.9500 ? . .
C29 H31 0.9500 ? . .
C31 H32 0.9500 ? . .
C31 H33 0.9500 ? . .
C31 H34 0.9501 ? . .
C32 H35 0.9500 ? . .
C32 H36 0.9500 ? . .
C32 H37 0.9500 ? . .
C33 H38 0.9500 ? . .
C35 H39 0.9500 ? . .
C37 H40 0.9501 ? . .
C38 H41 0.9500 ? . .
C38 H42 0.9500 ? . .
C38 H43 0.9500 ? . .
C39 H44 0.9500 ? . .
C39 H45 0.9500 ? . .
C39 H46 0.9500 ? . .
C41 H47 0.9500 ? . .
C41 H48 0.9500 ? . .
H5 C12 0.9500 ? . .
H6 C12 0.9500 ? . .
H7 C12 0.9500 ? . .
