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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051415.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_7051415
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              417
_journal_page_last               424
_journal_paper_doi               10.1039/a809777a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C33 H41 B Cl2 Cu F6 N9 O P'
_chemical_formula_weight         869.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.878(13)
_cell_angle_beta                 106.30(2)
_cell_angle_gamma                92.291(14)
_cell_formula_units_Z            2
_cell_length_a                   10.020(2)
_cell_length_b                   13.254(2)
_cell_length_c                   15.142(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1841.5(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.569
_refine_ls_R_factor_obs          0.0627
_refine_ls_wR_factor_obs         0.1510
_cod_database_code               7051415
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.68513(7) -0.16526(5) 0.68549(5) 0.0230(2) Uani 1 d . .
O1 O 0.5489(4) -0.0731(3) 0.6584(3) 0.0250(9) Uani 1 d . .
H1B H 0.5756(56) -0.0191(41) 0.6792(39) 0.012(16) Uiso 1 d . .
H1A H 0.4972(104) -0.0818(74) 0.5818(77) 0.131(37) Uiso 1 d . .
N11 N 0.9706(4) -0.0827(3) 0.6876(3) 0.0221(10) Uani 1 d . .
N12 N 0.8639(4) -0.0428(3) 0.7202(3) 0.0230(10) Uani 1 d . .
N22 N 0.6814(4) 0.1088(3) 0.7832(3) 0.0234(10) Uani 1 d . .
N31 N 0.8365(4) -0.2294(3) 0.5384(3) 0.0243(10) Uani 1 d . .
N32 N 0.7033(4) -0.2126(3) 0.5407(3) 0.0236(10) Uani 1 d . .
N42 N 0.4186(5) -0.1602(3) 0.4695(3) 0.0265(10) Uani 1 d . .
N51 N 0.9382(5) -0.2680(3) 0.6946(3) 0.0255(10) Uani 1 d . .
N52 N 0.8197(5) -0.2563(3) 0.7185(3) 0.0257(10) Uani 1 d . .
N62 N 0.5982(4) -0.2436(3) 0.7725(3) 0.0232(10) Uani 1 d . .
C13 C 0.9080(5) 0.0611(4) 0.7671(4) 0.0209(11) Uani 1 d . .
C14 C 1.0419(6) 0.0865(4) 0.7634(4) 0.0293(13) Uani 1 d . .
H14 H 1.0972(6) 0.1537(4) 0.7903(4) 0.035 Uiso 1 calc R .
C15 C 1.0777(6) -0.0055(4) 0.7128(4) 0.0264(12) Uani 1 d . .
H15 H 1.1635(6) -0.0134(4) 0.6980(4) 0.032 Uiso 1 calc R .
C21 C 0.8233(6) 0.1331(4) 0.8133(4) 0.0240(12) Uani 1 d . .
C23 C 0.6045(6) 0.1764(4) 0.8238(4) 0.0274(13) Uani 1 d . .
C24 C 0.6653(6) 0.2706(4) 0.8954(4) 0.0337(14) Uani 1 d . .
H24 H 0.6084(6) 0.3175(4) 0.9227(4) 0.040 Uiso 1 calc R .
C25 C 0.8081(6) 0.2951(4) 0.9260(4) 0.0365(14) Uani 1 d . .
H25 H 0.8512(6) 0.3591(4) 0.9749(4) 0.044 Uiso 1 calc R .
C26 C 0.8889(6) 0.2257(4) 0.8850(4) 0.0290(13) Uani 1 d . .
H26 H 0.9881(6) 0.2414(4) 0.9057(4) 0.035 Uiso 1 calc R .
C27 C 0.4478(6) 0.1442(5) 0.7893(5) 0.041(2) Uani 1 d . .
H27A H 0.4015(7) 0.2033(11) 0.8168(23) 0.062 Uiso 1 calc R .
H27B H 0.4262(7) 0.0832(20) 0.8100(24) 0.062 Uiso 1 calc R .
H27C H 0.4140(8) 0.1253(29) 0.7188(5) 0.062 Uiso 1 calc R .
C33 C 0.6196(6) -0.2496(4) 0.4491(4) 0.0288(13) Uani 1 d . .
C34 C 0.6999(6) -0.2914(5) 0.3881(4) 0.0362(14) Uani 1 d . .
H34 H 0.6676(6) -0.3233(5) 0.3203(4) 0.043 Uiso 1 calc R .
C35 C 0.8354(7) -0.2759(4) 0.4481(4) 0.0337(14) Uani 1 d . .
H35 H 0.9151(7) -0.2952(4) 0.4284(4) 0.040 Uiso 1 calc R .
C41 C 0.4670(6) -0.2443(4) 0.4204(4) 0.0283(13) Uani 1 d . .
C43 C 0.2802(6) -0.1544(5) 0.4423(4) 0.0323(14) Uani 1 d . .
C44 C 0.1875(7) -0.2313(5) 0.3670(4) 0.0386(15) Uani 1 d . .
H44 H 0.0900(7) -0.2255(5) 0.3500(4) 0.046 Uiso 1 calc R .
C45 C 0.2363(7) -0.3155(5) 0.3173(5) 0.043(2) Uani 1 d . .
H45 H 0.1733(7) -0.3692(5) 0.2654(5) 0.051 Uiso 1 calc R .
C46 C 0.3790(7) -0.3223(5) 0.3427(4) 0.0372(15) Uani 1 d . .
H46 H 0.4156(7) -0.3795(5) 0.3076(4) 0.045 Uiso 1 calc R .
C47 C 0.2328(7) -0.0567(5) 0.4974(4) 0.043(2) Uani 1 d . .
H47A H 0.1307(8) -0.0672(13) 0.4829(23) 0.065 Uiso 1 calc R .
H47B H 0.2597(38) 0.0042(8) 0.4783(22) 0.065 Uiso 1 calc R .
H47C H 0.2771(34) -0.0436(19) 0.5667(5) 0.065 Uiso 1 calc R .
C53 C 0.8117(6) -0.3159(4) 0.7754(4) 0.0267(12) Uani 1 d . .
C54 C 0.9291(6) -0.3690(4) 0.7885(4) 0.0317(14) Uani 1 d . .
H54 H 0.9516(6) -0.4168(4) 0.8255(4) 0.038 Uiso 1 calc R .
C55 C 1.0063(6) -0.3370(4) 0.7360(4) 0.0316(14) Uani 1 d . .
H55 H 1.0929(6) -0.3598(4) 0.7301(4) 0.038 Uiso 1 calc R .
C61 C 0.6850(6) -0.3110(4) 0.8062(4) 0.0259(12) Uani 1 d . .
C63 C 0.4777(6) -0.2361(4) 0.7959(4) 0.0298(13) Uani 1 d . .
C64 C 0.4435(6) -0.2930(5) 0.8526(4) 0.0373(15) Uani 1 d . .
H64 H 0.3580(6) -0.2860(5) 0.8680(4) 0.045 Uiso 1 calc R .
C65 C 0.5330(6) -0.3599(5) 0.8870(5) 0.0391(15) Uani 1 d . .
H65 H 0.5104(6) -0.3989(5) 0.9260(5) 0.047 Uiso 1 calc R .
C66 C 0.6565(6) -0.3685(5) 0.8628(4) 0.0353(14) Uani 1 d . .
H66 H 0.7205(6) -0.4137(5) 0.8851(4) 0.042 Uiso 1 calc R .
C67 C 0.3782(6) -0.1650(5) 0.7584(5) 0.0374(15) Uani 1 d . .
H67A H 0.4245(15) -0.0919(6) 0.7832(22) 0.056 Uiso 1 calc R .
H67B H 0.2950(19) -0.1691(23) 0.7799(23) 0.056 Uiso 1 calc R .
H67C H 0.3500(31) -0.1874(19) 0.6879(5) 0.056 Uiso 1 calc R .
B1 B 0.9622(6) -0.2012(5) 0.6305(5) 0.0255(14) Uani 1 d . .
H1 H 1.0510(6) -0.2150(5) 0.6141(5) 0.031 Uiso 1 calc R .
P1 P 0.78292(15) 0.57629(11) 1.12936(10) 0.0261(3) Uani 1 d . .
F1 F 0.7902(4) 0.4743(3) 1.1659(3) 0.0515(10) Uani 1 d . .
F2 F 0.8737(4) 0.6495(3) 1.2343(2) 0.0514(10) Uani 1 d . .
F3 F 0.6412(3) 0.5978(3) 1.1566(2) 0.0406(9) Uani 1 d . .
F4 F 0.6918(4) 0.5049(2) 1.0243(2) 0.0392(8) Uani 1 d . .
F5 F 0.9245(3) 0.5551(3) 1.1019(3) 0.0442(9) Uani 1 d . .
F6 F 0.7757(4) 0.6781(2) 1.0917(3) 0.0425(9) Uani 1 d . .
C1 C 1.2924(8) -0.4947(6) 0.4823(6) 0.062(2) Uani 1 d D .
Cl1 Cl 1.4643(17) -0.4762(11) 0.5207(11) 0.187(7) Uani 0.30 d PDU 1
Cl2 Cl 1.2377(21) -0.4220(30) 0.5734(16) 0.416(21) Uani 0.30 d PDU 1
Cl1' Cl 1.4254(9) -0.4195(6) 0.5785(6) 0.213(3) Uani 0.70 d PDU 2
Cl2' Cl 1.1418(10) -0.4450(6) 0.5010(6) 0.209(3) Uani 0.70 d PDU 2
C2 C 0.9119(15) -0.0269(9) 0.9863(8) 0.125(4) Uani 1 d U .
C3 C 0.8383(17) 0.0551(14) 1.0387(12) 0.130(6) Uani 1 d U .
C4 C 0.6680(15) 0.0029(8) 0.9942(8) 0.094(4) Uani 1 d U .
C5 C 0.9099(13) 0.1041(7) 1.0774(7) 0.079(4) Uani 1 d U .
C6 C 0.6939(19) -0.0720(16) 1.0145(8) 0.197(10) Uani 1 d U .
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
Cu1 N52 1.898(4) . ?
Cu1 O1 1.901(4) . ?
Cu1 N32 2.171(4) . ?
Cu1 N12 2.212(4) . ?
Cu1 N62 2.212(4) . ?
N11 C15 1.347(6) . ?
N11 N12 1.365(5) . ?
N11 B1 1.558(7) . ?
N12 C13 1.354(6) . ?
N22 C23 1.339(6) . ?
N22 C21 1.361(7) . ?
N31 C35 1.333(7) . ?
N31 N32 1.371(6) . ?
N31 B1 1.537(8) . ?
N32 C33 1.346(7) . ?
N42 C43 1.343(7) . ?
N42 C41 1.350(7) . ?
N51 N52 1.338(6) . ?
N51 C55 1.348(6) . ?
N51 B1 1.539(7) . ?
N52 C53 1.333(7) . ?
N62 C63 1.350(7) . ?
N62 C61 1.370(6) . ?
C13 C14 1.391(7) . ?
C13 C21 1.467(7) . ?
C14 C15 1.371(7) . ?
C21 C26 1.387(7) . ?
C23 C24 1.390(8) . ?
C23 C27 1.511(8) . ?
C24 C25 1.370(8) . ?
C25 C26 1.384(8) . ?
C33 C34 1.406(8) . ?
C33 C41 1.478(8) . ?
C34 C35 1.376(8) . ?
C41 C46 1.382(8) . ?
C43 C44 1.376(8) . ?
C43 C47 1.510(8) . ?
C44 C45 1.357(9) . ?
C45 C46 1.386(9) . ?
C53 C54 1.390(7) . ?
C53 C61 1.468(7) . ?
C54 C55 1.384(8) . ?
C61 C66 1.369(8) . ?
C63 C64 1.387(8) . ?
C63 C67 1.502(7) . ?
C64 C65 1.384(8) . ?
C65 C66 1.386(8) . ?
P1 F1 1.592(3) . ?
P1 F4 1.598(3) . ?
P1 F6 1.599(3) . ?
P1 F5 1.601(3) . ?
P1 F3 1.601(3) . ?
P1 F2 1.602(4) . ?
C1 Cl1 1.64(2) . ?
C1 Cl2 1.69(2) . ?
C1 Cl1' 1.703(10) . ?
C1 Cl2' 1.734(10) . ?
Cl1 Cl1 1.17(2) 2_846 ?
C2 C3 1.51(2) . ?
C2 C2 1.77(3) 2_757 ?
C2 C5 1.90(2) . ?
C3 C5 0.89(2) . ?
C3 C4 1.69(2) . ?
C4 C6 1.14(2) . ?
