#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051413.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_7051413
_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            'C30 H30 B Cu F6 N6 O P S3'
_chemical_formula_weight         806.10
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(7)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            24
_cell_length_a                   27.283(3)
_cell_length_b                   27.283(4)
_cell_length_c                   27.283(3)
_cell_measurement_temperature    173(2)
_cell_volume                     20308.4(41)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.582
_refine_ls_R_factor_obs          0.0601
_refine_ls_wR_factor_obs         0.1167
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7051413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-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 0.86054(2) 0.98637(3) 0.22456(3) 0.0287(2) Uani 1 d . .
S27 S 0.85313(6) 0.90328(5) 0.23954(6) 0.0334(4) Uani 1 d . .
S47 S 0.84710(6) 1.00788(6) 0.33353(6) 0.0427(5) Uani 1 d . .
S67 S 0.78240(5) 0.99174(5) 0.18682(6) 0.0310(4) Uani 1 d . .
N11 N 0.9605(2) 1.0175(2) 0.2213(2) 0.0295(12) Uani 1 d . .
N12 N 0.9306(2) 0.9830(2) 0.2414(2) 0.0306(12) Uani 1 d . .
N31 N 0.8993(2) 1.0853(2) 0.2156(2) 0.0292(12) Uani 1 d . .
N32 N 0.8631(2) 1.0600(2) 0.2390(2) 0.0299(12) Uani 1 d . .
N51 N 0.9161(2) 1.0335(2) 0.1418(2) 0.0270(11) Uani 1 d . .
N52 N 0.8787(2) 1.0014(2) 0.1497(2) 0.0300(12) Uani 1 d . .
C13 C 0.9576(2) 0.9550(2) 0.2713(2) 0.0290(14) Uani 1 d . .
C14 C 1.0056(2) 0.9725(2) 0.2704(2) 0.038(2) Uani 1 d . .
H16A H 1.0327(2) 0.9598(2) 0.2883(2) 0.046 Uiso 1 calc R .
C15 C 1.0062(2) 1.0113(2) 0.2390(2) 0.037(2) Uani 1 d . .
H19A H 1.0340(2) 1.0307(2) 0.2309(2) 0.044 Uiso 1 calc R .
C21 C 0.9368(2) 0.9137(2) 0.2999(2) 0.035(2) Uani 1 d . .
C22 C 0.8931(2) 0.8890(2) 0.2895(2) 0.036(2) Uani 1 d . .
C23 C 0.8782(2) 0.8492(2) 0.3175(2) 0.043(2) Uani 1 d . .
H12A H 0.8490(2) 0.8321(2) 0.3094(2) 0.051 Uiso 1 calc R .
C24 C 0.9058(3) 0.8343(3) 0.3573(3) 0.062(2) Uani 1 d . .
H4A H 0.8953(3) 0.8075(3) 0.3769(3) 0.074 Uiso 1 calc R .
C25 C 0.9484(3) 0.8584(3) 0.3683(3) 0.068(2) Uani 1 d . .
H1A H 0.9677(3) 0.8480(3) 0.3953(3) 0.082 Uiso 1 calc R .
C26 C 0.9633(3) 0.8978(3) 0.3402(3) 0.054(2) Uani 1 d . .
H2A H 0.9927(3) 0.9144(3) 0.3487(3) 0.065 Uiso 1 calc R .
C28 C 0.8860(3) 0.8760(2) 0.1887(2) 0.048(2) Uani 1 d . .
H6A H 0.8676(3) 0.8814(2) 0.1583(2) 0.072 Uiso 1 calc R .
H6B H 0.8898(3) 0.8408(2) 0.1943(2) 0.072 Uiso 1 calc R .
H6C H 0.9184(3) 0.8912(2) 0.1859(2) 0.072 Uiso 1 calc R .
C33 C 0.8335(2) 1.0934(2) 0.2602(2) 0.0303(14) Uani 1 d . .
C34 C 0.8500(2) 1.1402(2) 0.2497(2) 0.036(2) Uani 1 d . .
H23A H 0.8356(2) 1.1704(2) 0.2596(2) 0.044 Uiso 1 calc R .
C35 C 0.8916(2) 1.1339(2) 0.2219(2) 0.034(2) Uani 1 d . .
H13A H 0.9116(2) 1.1595(2) 0.2093(2) 0.041 Uiso 1 calc R .
C41 C 0.7904(2) 1.0783(2) 0.2894(2) 0.033(2) Uani 1 d . .
C42 C 0.7911(2) 1.0398(2) 0.3238(2) 0.035(2) Uani 1 d . .
C43 C 0.7489(2) 1.0294(2) 0.3496(2) 0.040(2) Uani 1 d . .
H27A H 0.7492(2) 1.0035(2) 0.3729(2) 0.048 Uiso 1 calc R .
C44 C 0.7067(3) 1.0553(3) 0.3427(3) 0.048(2) Uani 1 d . .
H11A H 0.6782(3) 1.0471(3) 0.3609(3) 0.058 Uiso 1 calc R .
C45 C 0.7052(3) 1.0932(3) 0.3095(3) 0.051(2) Uani 1 d . .
H8A H 0.6759(3) 1.1114(3) 0.3050(3) 0.062 Uiso 1 calc R .
C46 C 0.7469(2) 1.1046(2) 0.2829(2) 0.043(2) Uani 1 d . .
H10A H 0.7459(2) 1.1307(2) 0.2598(2) 0.052 Uiso 1 calc R .
C48 C 0.8340(3) 0.9684(3) 0.3852(3) 0.059(2) Uani 1 d . .
H3A H 0.8632(3) 0.9491(3) 0.3933(3) 0.088 Uiso 1 calc R .
H3B H 0.8070(3) 0.9462(3) 0.3768(3) 0.088 Uiso 1 calc R .
H3C H 0.8246(3) 0.9884(3) 0.4135(3) 0.088 Uiso 1 calc R .
C53 C 0.8620(2) 0.9872(2) 0.1056(2) 0.0258(13) Uani 1 d . .
C54 C 0.8891(2) 1.0105(2) 0.0689(2) 0.0288(14) Uani 1 d . .
H29A H 0.8852(2) 1.0070(2) 0.0345(2) 0.035 Uiso 1 calc R .
C55 C 0.9223(2) 1.0393(2) 0.0929(2) 0.0281(14) Uani 1 d . .
H17A H 0.9459(2) 1.0600(2) 0.0778(2) 0.034 Uiso 1 calc R .
C61 C 0.8229(2) 0.9504(2) 0.1031(2) 0.0275(14) Uani 1 d . .
C62 C 0.7865(2) 0.9456(2) 0.1400(2) 0.0304(14) Uani 1 d . .
C63 C 0.7535(2) 0.9071(2) 0.1382(2) 0.036(2) Uani 1 d . .
H20A H 0.7302(2) 0.9031(2) 0.1638(2) 0.043 Uiso 1 calc R .
C64 C 0.7544(2) 0.8744(2) 0.0994(2) 0.043(2) Uani 1 d . .
H9A H 0.7317(2) 0.8481(2) 0.0984(2) 0.052 Uiso 1 calc R .
C65 C 0.7881(2) 0.8800(2) 0.0624(2) 0.038(2) Uani 1 d . .
H26A H 0.7878(2) 0.8583(2) 0.0352(2) 0.046 Uiso 1 calc R .
C66 C 0.8226(2) 0.9172(2) 0.0647(2) 0.033(2) Uani 1 d . .
H15A H 0.8464(2) 0.9200(2) 0.0394(2) 0.040 Uiso 1 calc R .
C68 C 0.7335(2) 0.9709(2) 0.2253(2) 0.044(2) Uani 1 d . .
H5A H 0.7286(2) 0.9942(2) 0.2522(2) 0.065 Uiso 1 calc R .
H5B H 0.7417(2) 0.9386(2) 0.2387(2) 0.065 Uiso 1 calc R .
H5C H 0.7033(2) 0.9684(2) 0.2059(2) 0.065 Uiso 1 calc R .
B1 B 0.9394(3) 1.0576(3) 0.1869(3) 0.032(2) Uani 1 d . .
H1 H 0.9660(3) 1.0807(3) 0.1766(3) 0.038 Uiso 1 calc R .
P1 P 0.77057(7) 1.27057(7) 0.22943(7) 0.0461(8) Uani 1 d S .
F11 F 0.8241(2) 1.2567(2) 0.2133(2) 0.091(2) Uani 1 d . .
F12 F 0.7522(2) 1.2166(2) 0.2164(2) 0.0776(14) Uani 1 d . .
P2 P 0.57529(6) 1.07529(6) 0.42471(6) 0.0299(7) Uani 1 d SD .
F21 F 0.54156(13) 1.04156(13) 0.45844(13) 0.066(2) Uani 1 d SD .
F22 F 0.5594(25) 1.0452(14) 0.3773(8) 0.079(15) Uani 0.33 d PD .
F23 F 0.5668(20) 1.1169(13) 0.4638(17) 0.064(10) Uani 0.33 d PD .
F24 F 0.5942(17) 1.1052(14) 0.4711(8) 0.049(9) Uani 0.33 d PD .
F25 F 0.5829(15) 1.0307(13) 0.3892(19) 0.076(15) Uani 0.33 d PD .
F26 F 0.60889(12) 1.10889(12) 0.39111(12) 0.048(2) Uani 1 d SD .
P3 P 1.10105(8) 0.89895(8) 0.39895(8) 0.0568(10) Uani 1 d S .
F31 F 1.0697(2) 0.9439(2) 0.3807(2) 0.104(2) Uani 1 d . .
F32 F 1.0787(3) 0.8688(2) 0.3556(2) 0.129(2) Uani 1 d . .
O1 O 0.9615(4) 1.0090(4) 0.4210(5) 0.179(4) Uani 1 d . .
H11 H 0.9716(22) 0.9685(24) 0.4538(24) 0.050 Uiso 1 d . .
H12 H 0.9315(25) 1.0111(25) 0.4603(25) 0.050 Uiso 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 N12 1.968(5) . ?
Cu1 N32 2.048(5) . ?
Cu1 N52 2.141(5) . ?
Cu1 S27 2.313(2) . ?
Cu1 S67 2.372(2) . ?
S27 C22 1.790(6) . ?
S27 C28 1.812(6) . ?
S47 C42 1.778(6) . ?
S47 C48 1.811(7) . ?
S67 C68 1.790(6) . ?
S67 C62 1.798(6) . ?
N11 C15 1.347(7) . ?
N11 N12 1.361(6) . ?
N11 B1 1.552(8) . ?
N12 C13 1.338(7) . ?
N31 C35 1.354(7) . ?
N31 N32 1.366(6) . ?
N31 B1 1.544(8) . ?
N32 C33 1.348(7) . ?
N51 C55 1.354(7) . ?
N51 N52 1.361(6) . ?
N51 B1 1.533(8) . ?
N52 C53 1.342(7) . ?
C13 C14 1.395(8) . ?
C13 C21 1.484(8) . ?
C14 C15 1.365(8) . ?
C21 C26 1.386(9) . ?
C21 C22 1.399(9) . ?
C22 C23 1.389(8) . ?
C23 C24 1.380(9) . ?
C24 C25 1.368(10) . ?
C25 C26 1.381(10) . ?
C33 C34 1.386(8) . ?
C33 C41 1.477(8) . ?
C34 C35 1.375(8) . ?
C41 C46 1.399(9) . ?
C41 C42 1.410(8) . ?
C42 C43 1.380(8) . ?
C43 C44 1.363(9) . ?
C44 C45 1.375(9) . ?
C45 C46 1.386(9) . ?
C53 C54 1.397(8) . ?
C53 C61 1.468(8) . ?
C54 C55 1.367(8) . ?
C61 C66 1.387(8) . ?
C61 C62 1.418(8) . ?
C62 C63 1.385(8) . ?
C63 C64 1.384(9) . ?
C64 C65 1.375(9) . ?
C65 C66 1.384(8) . ?
P1 F11 1.572(5) 11_466 ?
P1 F11 1.572(5) . ?
P1 F11 1.572(5) 8_656 ?
P1 F12 1.595(5) 11_466 ?
P1 F12 1.595(5) 8_656 ?
P1 F12 1.595(5) . ?
P2 F25 1.57(2) 11_466 ?
P2 F25 1.57(2) . ?
P2 F25 1.57(2) 8_656 ?
P2 F23 1.58(2) 8_656 ?
P2 F23 1.58(2) . ?
P2 F23 1.58(2) 11_466 ?
P2 F26 1.588(6) . ?
P2 F22 1.59(2) 11_466 ?
P2 F22 1.59(2) . ?
P2 F22 1.59(2) 8_656 ?
P2 F24 1.59(2) 8_656 ?
P2 F24 1.59(2) . ?
F22 F25 0.82(3) . ?
F22 F23 0.88(2) 8_656 ?
F22 F24 1.54(4) 11_466 ?
F22 F24 1.64(3) 8_656 ?
F23 F24 0.84(3) . ?
F23 F22 0.88(2) 11_466 ?
F23 F25 1.53(3) 8_656 ?
F23 F25 1.62(3) 11_466 ?
F24 F25 0.76(3) 8_656 ?
F24 F22 1.54(4) 8_656 ?
F24 F22 1.64(3) 11_466 ?
F25 F24 0.76(3) 11_466 ?
F25 F23 1.53(3) 11_466 ?
F25 F23 1.62(3) 8_656 ?
P3 F32 1.564(6) . ?
P3 F32 1.564(6) 7_674 ?
P3 F32 1.564(6) 10_756 ?
P3 F31 1.576(5) . ?
P3 F31 1.576(5) 10_756 ?
P3 F31 1.576(5) 7_674 ?
