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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/4/30/07/4300731.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_4300731
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic052032z
_journal_year                    2006
_chemical_formula_moiety         'C37 H37 B1 Cl2 Cu1 N6 P1 S3'
_chemical_formula_sum            'C37 H37 B Cl2 Cu N6 P S3'
_chemical_formula_weight         838.13
_chemical_name_common            '[Cu(PhTm)(PPh3)].CH2Cl2'
_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                82.507(2)
_cell_angle_beta                 70.210(2)
_cell_angle_gamma                74.053(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9520(4)
_cell_length_b                   12.9390(4)
_cell_length_c                   13.5811(5)
_cell_measurement_temperature    123(2)
_cell_volume                     1898.56(11)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.466
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37 H37 B1 Cl2 Cu1 N6 P1 S3'
_cod_database_code               4300731
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
C1 C 0.2863(2) 0.33345(18) -0.00763(18) 0.0142(5) Uani 1 1 d . . .
C2 C 0.1422(2) 0.40453(18) -0.08331(18) 0.0152(5) Uani 1 1 d . . .
H2 H 0.0719 0.4164 -0.1025 0.018 Uiso 1 1 calc R . .
C3 C 0.2247(2) 0.46315(19) -0.11669(19) 0.0171(5) Uani 1 1 d . . .
H3 H 0.2223 0.5227 -0.163 0.021 Uiso 1 1 calc R . .
C4 C 0.4150(2) 0.4652(2) -0.0757(2) 0.0239(6) Uani 1 1 d . . .
H4A H 0.4038 0.4877 -0.0077 0.036 Uiso 1 1 calc R . .
H4B H 0.4163 0.5261 -0.1244 0.036 Uiso 1 1 calc R . .
H4C H 0.4912 0.4119 -0.0986 0.036 Uiso 1 1 calc R . .
C5 C -0.0025(2) 0.36312(18) 0.21788(19) 0.0150(5) Uani 1 1 d . . .
C6 C -0.0958(2) 0.24199(19) 0.2035(2) 0.0178(5) Uani 1 1 d . . .
H6 H -0.1143 0.1881 0.1773 0.021 Uiso 1 1 calc R . .
C7 C -0.1592(2) 0.2875(2) 0.2959(2) 0.0210(6) Uani 1 1 d . . .
H7 H -0.2288 0.2712 0.3449 0.025 Uiso 1 1 calc R . .
C8 C -0.1367(2) 0.4286(2) 0.3947(2) 0.0251(6) Uani 1 1 d . . .
H8A H -0.0694 0.4148 0.422 0.038 Uiso 1 1 calc R . .
H8B H -0.2063 0.4107 0.4477 0.038 Uiso 1 1 calc R . .
H8C H -0.1575 0.5033 0.3738 0.038 Uiso 1 1 calc R . .
C9 C 0.2176(2) 0.09253(18) 0.15631(19) 0.0144(5) Uani 1 1 d . . .
C10 C 0.2742(2) 0.07626(19) -0.0159(2) 0.0171(5) Uani 1 1 d . . .
H10 H 0.2781 0.0904 -0.0858 0.021 Uiso 1 1 calc R . .
C11 C 0.3489(2) -0.00524(19) 0.0204(2) 0.0187(6) Uani 1 1 d . . .
H11 H 0.4125 -0.0581 -0.0188 0.022 Uiso 1 1 calc R . .
C12 C 0.3761(2) -0.0631(2) 0.1966(2) 0.0246(6) Uani 1 1 d . . .
H12A H 0.4095 -0.0201 0.2264 0.037 Uiso 1 1 calc R . .
H12B H 0.4413 -0.119 0.1576 0.037 Uiso 1 1 calc R . .
H12C H 0.3189 -0.0947 0.2517 0.037 Uiso 1 1 calc R . .
C13 C 0.0149(2) 0.22027(18) -0.01913(19) 0.0151(5) Uani 1 1 d . . .
C14 C 0.0279(2) 0.12140(19) -0.05804(19) 0.0183(5) Uani 1 1 d . . .
H14 H 0.0894 0.063 -0.0481 0.022 Uiso 1 1 calc R . .
C15 C -0.0476(2) 0.1070(2) -0.1110(2) 0.0225(6) Uani 1 1 d . . .
H15 H -0.035 0.04 -0.1363 0.027 Uiso 1 1 calc R . .
C16 C -0.1408(2) 0.1910(2) -0.1262(2) 0.0235(6) Uani 1 1 d . . .
H16 H -0.1906 0.1818 -0.1626 0.028 Uiso 1 1 calc R . .
C17 C -0.1588(2) 0.2896(2) -0.0863(2) 0.0208(6) Uani 1 1 d . . .
H17 H -0.2219 0.347 -0.0951 0.025 Uiso 1 1 calc R . .
C18 C -0.0835(2) 0.3032(2) -0.03325(19) 0.0178(5) Uani 1 1 d . . .
H18 H -0.0987 0.3698 -0.0059 0.021 Uiso 1 1 calc R . .
C19 C 0.4850(2) 0.19414(19) 0.31282(19) 0.0158(5) Uani 1 1 d . . .
C20 C 0.4875(2) 0.09676(19) 0.3712(2) 0.0220(6) Uani 1 1 d . . .
H20 H 0.4206 0.0895 0.4293 0.026 Uiso 1 1 calc R . .
C21 C 0.5899(3) 0.0109(2) 0.3424(2) 0.0305(7) Uani 1 1 d . . .
H21 H 0.5917 -0.0536 0.3818 0.037 Uiso 1 1 calc R . .
C22 C 0.6886(2) 0.0207(2) 0.2561(2) 0.0271(7) Uani 1 1 d . . .
H22 H 0.758 -0.0363 0.2387 0.033 Uiso 1 1 calc R . .
C23 C 0.6849(2) 0.1150(2) 0.1951(2) 0.0255(6) Uani 1 1 d . . .
H23 H 0.7503 0.1204 0.135 0.031 Uiso 1 1 calc R . .
C24 C 0.5837(2) 0.2015(2) 0.2236(2) 0.0198(6) Uani 1 1 d . . .
H24 H 0.5817 0.265 0.1826 0.024 Uiso 1 1 calc R . .
C25 C 0.2687(2) 0.28521(18) 0.48113(19) 0.0156(5) Uani 1 1 d . . .
C26 C 0.3259(2) 0.28285(19) 0.5560(2) 0.0192(6) Uani 1 1 d . . .
H26 H 0.4076 0.2859 0.5344 0.023 Uiso 1 1 calc R . .
C27 C 0.2627(2) 0.27611(19) 0.6614(2) 0.0226(6) Uani 1 1 d . . .
H27 H 0.3022 0.2739 0.7103 0.027 Uiso 1 1 calc R . .
C28 C 0.1409(3) 0.2727(2) 0.6948(2) 0.0262(6) Uani 1 1 d . . .
H28 H 0.098 0.269 0.766 0.031 Uiso 1 1 calc R . .
C29 C 0.0834(3) 0.2746(2) 0.6215(2) 0.0338(7) Uani 1 1 d . . .
H29 H 0.0016 0.272 0.6436 0.041 Uiso 1 1 calc R . .
C30 C 0.1467(2) 0.2805(2) 0.5154(2) 0.0267(6) Uani 1 1 d . . .
H30 H 0.1072 0.2812 0.4668 0.032 Uiso 1 1 calc R . .
C31 C 0.3935(2) 0.42489(18) 0.33567(19) 0.0160(5) Uani 1 1 d . . .
C32 C 0.4982(2) 0.4288(2) 0.3573(2) 0.0202(6) Uani 1 1 d . . .
H32 H 0.5507 0.3651 0.3714 0.024 Uiso 1 1 calc R . .
C33 C 0.5251(2) 0.5260(2) 0.3581(2) 0.0256(6) Uani 1 1 d . . .
H33 H 0.5954 0.5273 0.3727 0.031 Uiso 1 1 calc R . .
C34 C 0.4475(3) 0.6212(2) 0.3374(2) 0.0288(7) Uani 1 1 d . . .
H34 H 0.4653 0.6866 0.3382 0.035 Uiso 1 1 calc R . .
C35 C 0.3434(2) 0.6187(2) 0.3154(2) 0.0261(6) Uani 1 1 d . . .
H35 H 0.2913 0.6827 0.3013 0.031 Uiso 1 1 calc R . .
C36 C 0.3162(2) 0.52145(19) 0.3143(2) 0.0207(6) Uani 1 1 d . . .
H36 H 0.2462 0.5205 0.2992 0.025 Uiso 1 1 calc R . .
C37 C 0.8338(3) 0.0671(2) 0.4985(2) 0.0334(7) Uani 1 1 d . . .
H37A H 0.8411 -0.004 0.5326 0.04 Uiso 1 1 calc R . .
H37B H 0.8792 0.0589 0.4246 0.04 Uiso 1 1 calc R . .
B1 B 0.0975(2) 0.2426(2) 0.0474(2) 0.0142(6) Uani 1 1 d . . .
Cl1 Cl 0.89776(7) 0.14392(6) 0.55261(7) 0.03983(19) Uani 1 1 d . . .
Cl2 Cl 0.67730(7) 0.12834(6) 0.51379(6) 0.03710(19) Uani 1 1 d . . .
Cu1 Cu 0.24490(3) 0.29262(2) 0.23321(2) 0.01645(8) Uani 1 1 d . . .
N1 N 0.17841(17) 0.32254(15) -0.01487(15) 0.0131(4) Uani 1 1 d . . .
N2 N 0.31409(17) 0.41961(15) -0.07025(15) 0.0155(4) Uani 1 1 d . . .
N3 N 0.00222(17) 0.28866(15) 0.15321(15) 0.0134(4) Uani 1 1 d . . .
N4 N -0.10137(18) 0.36312(16) 0.30439(16) 0.0176(5) Uani 1 1 d . . .
N5 N 0.18986(17) 0.13625(15) 0.06793(15) 0.0133(4) Uani 1 1 d . . .
N6 N 0.31314(18) 0.00455(15) 0.12696(16) 0.0172(5) Uani 1 1 d . . .
P1 P 0.34427(6) 0.30162(5) 0.34039(5) 0.01355(14) Uani 1 1 d . . .
S1 S 0.37994(5) 0.26035(5) 0.06188(5) 0.01666(14) Uani 1 1 d . . .
S2 S 0.09510(6) 0.44301(5) 0.20265(5) 0.01725(14) Uani 1 1 d . . .
S3 S 0.15920(6) 0.13802(5) 0.28083(5) 0.01679(14) 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
C1 N2 1.357(3) . ?
C1 N1 1.372(3) . ?
C1 S1 1.714(2) . ?
C2 C3 1.331(3) . ?
C2 N1 1.393(3) . ?
C2 H2 0.93 . ?
C3 N2 1.374(3) . ?
C3 H3 0.93 . ?
C4 N2 1.458(3) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 N4 1.355(3) . ?
C5 N3 1.364(3) . ?
C5 S2 1.708(2) . ?
C6 C7 1.341(4) . ?
C6 N3 1.394(3) . ?
C6 H6 0.93 . ?
C7 N4 1.379(3) . ?
C7 H7 0.93 . ?
C8 N4 1.457(3) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 N6 1.362(3) . ?
C9 N5 1.364(3) . ?
C9 S3 1.711(3) . ?
C10 C11 1.341(3) . ?
C10 N5 1.393(3) . ?
C10 H10 0.93 . ?
C11 N6 1.375(3) . ?
C11 H11 0.93 . ?
C12 N6 1.460(3) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C14 1.397(3) . ?
C13 C18 1.406(3) . ?
C13 B1 1.645(3) . ?
C14 C15 1.390(3) . ?
C14 H14 0.93 . ?
C15 C16 1.378(3) . ?
C15 H15 0.93 . ?
C16 C17 1.385(4) . ?
C16 H16 0.93 . ?
C17 C18 1.385(3) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C24 1.390(3) . ?
C19 C20 1.397(3) . ?
C19 P1 1.824(2) . ?
C20 C21 1.388(3) . ?
C20 H20 0.93 . ?
C21 C22 1.374(4) . ?
C21 H21 0.93 . ?
C22 C23 1.381(4) . ?
C22 H22 0.93 . ?
C23 C24 1.384(3) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
C25 C30 1.390(3) . ?
C25 C26 1.396(3) . ?
C25 P1 1.829(2) . ?
C26 C27 1.378(3) . ?
C26 H26 0.93 . ?
C27 C28 1.382(4) . ?
C27 H27 0.93 . ?
C28 C29 1.383(4) . ?
C28 H28 0.93 . ?
C29 C30 1.385(4) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
C31 C32 1.393(3) . ?
C31 C36 1.397(3) . ?
C31 P1 1.833(2) . ?
C32 C33 1.384(3) . ?
C32 H32 0.93 . ?
C33 C34 1.384(4) . ?
C33 H33 0.93 . ?
C34 C35 1.384(4) . ?
C34 H34 0.93 . ?
C35 C36 1.387(4) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C37 Cl1 1.761(3) . ?
C37 Cl2 1.770(3) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
B1 N3 1.568(3) . ?
B1 N5 1.569(3) . ?
B1 N1 1.577(3) . ?
Cu1 P1 2.1986(7) . ?
Cu1 S1 2.3524(7) . ?
Cu1 S2 2.3542(6) . ?
Cu1 S3 2.4102(7) . ?
