#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051414.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_7051414
_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            'C34 H36 Cu F12 N9 O4 P2'
_chemical_formula_weight         988.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.845(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.585(3)
_cell_length_b                   9.9751(9)
_cell_length_c                   20.884(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4075.0(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.611
_refine_ls_R_factor_obs          0.0577
_refine_ls_wR_factor_obs         0.1515
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.34333(2) 0.09598(4) 0.45269(2) 0.02683(13) Uani 1 d . .
C1 C 0.2495(2) 0.3088(3) 0.35005(15) 0.0288(7) Uani 1 d . .
C11 C 0.2387(2) 0.4202(3) 0.2994(2) 0.0335(8) Uani 1 d . .
C12 C 0.1736(2) 0.4686(4) 0.2847(2) 0.0492(10) Uani 1 d . .
H12 H 0.1352(2) 0.4340(4) 0.3054(2) 0.059 Uiso 1 calc R .
C13 C 0.1655(3) 0.5700(5) 0.2384(2) 0.0674(14) Uani 1 d . .
H13 H 0.1212(3) 0.6049(5) 0.2279(2) 0.081 Uiso 1 calc R .
C14 C 0.2205(3) 0.6192(4) 0.2083(2) 0.0623(14) Uani 1 d . .
H14 H 0.2140(3) 0.6871(4) 0.1767(2) 0.075 Uiso 1 calc R .
C15 C 0.2852(3) 0.5712(4) 0.2232(2) 0.0481(11) Uani 1 d . .
H15 H 0.3234(3) 0.6061(4) 0.2022(2) 0.058 Uiso 1 calc R .
C16 C 0.2943(2) 0.4710(4) 0.2693(2) 0.0381(9) Uani 1 d . .
H16 H 0.3388(2) 0.4376(4) 0.2801(2) 0.046 Uiso 1 calc R .
N21 N 0.31927(14) 0.1059(3) 0.36139(12) 0.0273(6) Uani 1 d . .
N22 N 0.28842(14) 0.1990(3) 0.32266(12) 0.0267(6) Uani 1 d . .
C23 C 0.2857(2) 0.1541(4) 0.2608(2) 0.0333(8) Uani 1 d . .
H23 H 0.2647(2) 0.1988(4) 0.2249(2) 0.040 Uiso 1 calc R .
C24 C 0.3188(2) 0.0331(4) 0.2598(2) 0.0340(8) Uani 1 d . .
H24 H 0.3261(2) -0.0215(4) 0.2236(2) 0.041 Uiso 1 calc R .
C25 C 0.3394(2) 0.0072(3) 0.32401(15) 0.0292(7) Uani 1 d . .
N31 N 0.38749(15) -0.0777(3) 0.42242(12) 0.0285(6) Uani 1 d . .
C32 C 0.3763(2) -0.1003(3) 0.35830(15) 0.0276(7) Uani 1 d . .
C33 C 0.3971(2) -0.2181(3) 0.3295(2) 0.0341(8) Uani 1 d . .
H33 H 0.3895(2) -0.2308(3) 0.2847(2) 0.041 Uiso 1 calc R .
C34 C 0.4288(2) -0.3161(3) 0.3665(2) 0.0378(9) Uani 1 d . .
H34 H 0.4420(2) -0.3984(3) 0.3478(2) 0.045 Uiso 1 calc R .
C35 C 0.4412(2) -0.2930(3) 0.4319(2) 0.0369(8) Uani 1 d . .
H35 H 0.4641(2) -0.3580(3) 0.4584(2) 0.044 Uiso 1 calc R .
C36 C 0.4195(2) -0.1737(3) 0.4573(2) 0.0334(8) Uani 1 d . .
H36 H 0.4277(2) -0.1588(3) 0.5020(2) 0.040 Uiso 1 calc R .
N41 N 0.31263(15) 0.2819(3) 0.45361(12) 0.0275(6) Uani 1 d . .
N42 N 0.28762(14) 0.3639(3) 0.40659(12) 0.0275(6) Uani 1 d . .
C43 C 0.2921(2) 0.4947(3) 0.4271(2) 0.0326(8) Uani 1 d . .
H43 H 0.2767(2) 0.5716(3) 0.4037(2) 0.039 Uiso 1 calc R .
C44 C 0.3230(2) 0.4936(3) 0.4876(2) 0.0321(8) Uani 1 d . .
H44 H 0.3333(2) 0.5689(3) 0.5142(2) 0.038 Uiso 1 calc R .
C45 C 0.3362(2) 0.3585(3) 0.50200(15) 0.0264(7) Uani 1 d . .
N51 N 0.37957(15) 0.1525(3) 0.54292(12) 0.0280(6) Uani 1 d . .
C52 C 0.3694(2) 0.2834(3) 0.55547(14) 0.0265(7) Uani 1 d . .
C53 C 0.3874(2) 0.3401(4) 0.6145(2) 0.0309(7) Uani 1 d . .
H53 H 0.3802(2) 0.4328(4) 0.6219(2) 0.037 Uiso 1 calc R .
C54 C 0.4160(2) 0.2589(4) 0.6623(2) 0.0354(8) Uani 1 d . .
H54 H 0.4294(2) 0.2958(4) 0.7029(2) 0.042 Uiso 1 calc R .
C55 C 0.4251(2) 0.1240(4) 0.6506(2) 0.0355(8) Uani 1 d . .
H55 H 0.4439(2) 0.0665(4) 0.6832(2) 0.043 Uiso 1 calc R .
C56 C 0.4062(2) 0.0747(4) 0.5908(2) 0.0346(8) Uani 1 d . .
H56 H 0.4122(2) -0.0183(4) 0.5828(2) 0.042 Uiso 1 calc R .
N62 N 0.18589(15) 0.2525(3) 0.37173(13) 0.0312(6) Uani 1 d . .
C63 C 0.1484(2) 0.2905(4) 0.4212(2) 0.0435(9) Uani 1 d . .
H63 H 0.1606(2) 0.3554(4) 0.4531(2) 0.052 Uiso 1 calc R .
C64 C 0.0899(2) 0.2177(4) 0.4165(2) 0.0484(10) Uani 1 d . .
H64 H 0.0530(2) 0.2208(4) 0.4443(2) 0.058 Uiso 1 calc R .
C65 C 0.0954(2) 0.1368(4) 0.3622(2) 0.0351(8) Uani 1 d . .
N61 N 0.1534(2) 0.1591(3) 0.33412(13) 0.0338(7) Uani 1 d . .
C72 C 0.0481(2) 0.0320(4) 0.3359(2) 0.0372(8) Uani 1 d . .
N71 N -0.0008(2) -0.0081(4) 0.3745(2) 0.0478(9) Uani 1 d . .
C76 C -0.0417(2) -0.1092(5) 0.3526(2) 0.0561(12) Uani 1 d . .
H76 H -0.0766(2) -0.1394(5) 0.3791(2) 0.067 Uiso 1 calc R .
C75 C -0.0361(2) -0.1703(5) 0.2946(2) 0.0554(12) Uani 1 d . .
H75 H -0.0661(2) -0.2412(5) 0.2816(2) 0.067 Uiso 1 calc R .
C74 C 0.0137(2) -0.1276(5) 0.2557(2) 0.0525(11) Uani 1 d . .
H74 H 0.0189(2) -0.1688(5) 0.2152(2) 0.063 Uiso 1 calc R .
C73 C 0.0559(2) -0.0246(4) 0.2757(2) 0.0443(10) Uani 1 d . .
H73 H 0.0901(2) 0.0078(4) 0.2489(2) 0.053 Uiso 1 calc R .
C2 C 0.2142(3) 0.0188(7) 0.5369(3) 0.084(2) Uani 1 d . .
H2A H 0.2130(17) -0.0503(22) 0.5701(12) 0.126 Uiso 1 calc R .
H2B H 0.1684(6) 0.0295(44) 0.5163(5) 0.126 Uiso 1 calc R .
H2C H 0.2290(13) 0.1041(24) 0.5563(15) 0.126 Uiso 1 calc R .
O3 O 0.2613(2) -0.0206(3) 0.48965(14) 0.0540(8) Uani 1 d . .
C4 C 0.0497(4) -0.3847(9) 0.4355(5) 0.138(3) Uani 1 d . .
H4A H 0.0502(19) -0.4048(52) 0.3896(8) 0.208 Uiso 1 calc R .
H4B H 0.0066(5) -0.3405(27) 0.4447(29) 0.208 Uiso 1 calc R .
H4C H 0.0541(18) -0.4682(28) 0.4601(23) 0.208 Uiso 1 calc R .
O5 O 0.1011(5) -0.3049(12) 0.4518(4) 0.266(6) Uani 1 d . .
H5 H 0.0971(5) -0.2328(12) 0.4312(4) 0.400 Uiso 1 calc R .
C6 C 0.1974(3) -0.1836(6) 0.3554(4) 0.094(2) Uani 1 d . .
H6A H 0.1515(10) -0.2174(39) 0.3435(9) 0.141 Uiso 1 calc R .
H6B H 0.2300(14) -0.2190(39) 0.3255(5) 0.141 Uiso 1 calc R .
H6C H 0.1973(23) -0.0854(6) 0.3534(6) 0.141 Uiso 1 calc R .
O7 O 0.2160(2) -0.2239(4) 0.4160(2) 0.0910(13) Uani 1 d . .
H7 H 0.1808(2) -0.2373(4) 0.4365(2) 0.136 Uiso 1 calc R .
O8 O -0.0429(4) 0.0707(8) 0.4933(4) 0.192(3) Uani 1 d . .
P1 P 0.17152(7) 0.0039(2) 0.11140(6) 0.0656(4) Uani 0.616(7) d P 1
F1 F 0.1599(5) 0.0581(13) 0.0471(3) 0.138(4) Uani 0.616(7) d P 1
F2 F 0.1847(3) -0.0691(5) 0.1835(2) 0.072(2) Uani 0.616(7) d P 1
F3 F 0.1981(6) -0.1344(8) 0.0809(4) 0.140(4) Uani 0.616(7) d P 1
F4 F 0.2456(4) 0.0536(14) 0.1206(3) 0.127(4) Uani 0.616(7) d P 1
F5 F 0.1454(7) 0.1173(8) 0.1493(5) 0.158(6) Uani 0.616(7) d P 1
F6 F 0.0982(4) -0.0578(13) 0.1139(4) 0.122(4) Uani 0.616(7) d P 1
P1' P 0.17152(7) 0.0039(2) 0.11140(6) 0.0656(4) Uani 0.384(7) d P 2
F1' F 0.1799(5) -0.0417(13) 0.0380(4) 0.074(3) Uani 0.384(7) d P 2
F2' F 0.1585(5) 0.1038(15) 0.1686(5) 0.097(6) Uani 0.384(7) d P 2
F3' F 0.2372(5) -0.0573(11) 0.1296(6) 0.105(5) Uani 0.384(7) d P 2
F4' F 0.2156(6) 0.1424(11) 0.0834(7) 0.102(4) Uani 0.384(7) d P 2
F5' F 0.1043(6) 0.0936(16) 0.0777(6) 0.130(6) Uani 0.384(7) d P 2
F6' F 0.1324(7) -0.1143(15) 0.1236(8) 0.120(6) Uani 0.384(7) d P 2
P2 P 0.50906(5) 0.29308(8) 0.35798(4) 0.0311(2) Uani 1 d . .
F7 F 0.48394(12) 0.1786(2) 0.40541(11) 0.0500(6) Uani 1 d . .
F8 F 0.53405(14) 0.4072(2) 0.31095(11) 0.0528(6) Uani 1 d . .
F9 F 0.5030(2) 0.4012(2) 0.41273(12) 0.0776(10) Uani 1 d . .
F10 F 0.5175(2) 0.1838(2) 0.30329(12) 0.0772(9) Uani 1 d . .
F11 F 0.58562(13) 0.2652(3) 0.38321(14) 0.0700(8) Uani 1 d . .
F12 F 0.43277(14) 0.3205(3) 0.3325(2) 0.0831(10) Uani 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
Cu1 N21 1.944(3) . ?
Cu1 N41 1.950(3) . ?
Cu1 N31 2.051(3) . ?
Cu1 N51 2.059(3) . ?
Cu1 O3 2.156(3) . ?
C1 N62 1.459(4) . ?
C1 N22 1.467(4) . ?
C1 N42 1.472(4) . ?
C1 C11 1.541(4) . ?
C11 C16 1.380(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.402(6) . ?
C13 C14 1.365(8) . ?
C14 C15 1.376(7) . ?
C15 C16 1.394(5) . ?
N21 C25 1.328(4) . ?
N21 N22 1.354(3) . ?
N22 C23 1.365(4) . ?
C23 C24 1.370(5) . ?
C24 C25 1.404(4) . ?
C25 C32 1.460(5) . ?
N31 C36 1.340(4) . ?
N31 C32 1.365(4) . ?
C32 C33 1.391(5) . ?
C33 C34 1.374(5) . ?
C34 C35 1.395(5) . ?
C35 C36 1.378(5) . ?
N41 C45 1.331(4) . ?
N41 N42 1.351(3) . ?
N42 C43 1.375(4) . ?
C43 C44 1.373(5) . ?
C44 C45 1.402(5) . ?
C45 C52 1.470(4) . ?
N51 C52 1.349(4) . ?
N51 C56 1.350(4) . ?
C52 C53 1.385(4) . ?
C53 C54 1.382(5) . ?
C54 C55 1.380(5) . ?
C55 C56 1.376(5) . ?
N62 C63 1.352(5) . ?
N62 N61 1.357(4) . ?
C63 C64 1.355(6) . ?
C64 C65 1.400(5) . ?
C65 N61 1.322(5) . ?
C65 C72 1.485(5) . ?
C72 N71 1.343(5) . ?
C72 C73 1.393(5) . ?
N71 C76 1.353(5) . ?
C76 C75 1.364(6) . ?
C75 C74 1.368(6) . ?
C74 C73 1.372(6) . ?
C2 O3 1.439(6) . ?
C4 O5 1.315(10) . ?
C6 O7 1.361(7) . ?
P1 F1 1.456(5) . ?
P1 F5 1.486(9) . ?
P1 F4 1.536(6) . ?
P1 F6 1.566(8) . ?
P1 F3 1.617(7) . ?
P1 F2 1.681(4) . ?
P1' F6' 1.436(12) . ?
P1' F3' 1.456(9) . ?
P1' F2' 1.586(11) . ?
P1' F1' 1.615(8) . ?
P1' F5' 1.714(10) . ?
P1' F4' 1.746(10) . ?
P2 F9 1.580(3) . ?
P2 F12 1.584(3) . ?
P2 F11 1.589(3) . ?
P2 F10 1.593(3) . ?
P2 F8 1.596(2) . ?
P2 F7 1.605(2) . ?
