#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051412.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_7051412
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              587
_journal_page_last               602
_journal_paper_doi               10.1039/a809433k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C48 H60 F12 N4 O10 P2'
_chemical_formula_weight         1142.94
_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                106.20(2)
_cell_angle_beta                 99.94(2)
_cell_angle_gamma                107.196(15)
_cell_formula_units_Z            1
_cell_length_a                   11.222(2)
_cell_length_b                   11.277(3)
_cell_length_c                   12.033(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1342.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.414
_refine_ls_R_factor_obs          0.0681
_refine_ls_wR_factor_obs         0.1807
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_formula_sum        'C44 H54 N2 O10 F12 P2, 2(C2 H3 N)'
_cod_database_code               7051412
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
O1 O 0.6478(3) 0.6238(3) 0.1686(3) 0.0579(9) Uani 1 d . .
C2 C 0.5728(5) 0.4954(5) 0.1624(5) 0.0676(15) Uani 1 d . .
H2A H 0.4814(5) 0.4781(5) 0.1312(5) 0.081 Uiso 1 calc R .
H2B H 0.5868(5) 0.4904(5) 0.2425(5) 0.081 Uiso 1 calc R .
C3 C 0.6101(4) 0.3949(5) 0.0833(5) 0.0570(12) Uani 1 d . .
H3A H 0.5480(4) 0.3069(5) 0.0663(5) 0.068 Uiso 1 calc R .
H3B H 0.6108(4) 0.4093(5) 0.0076(5) 0.068 Uiso 1 calc R .
O4 O 0.7348(3) 0.4060(3) 0.1427(3) 0.0627(9) Uani 1 d . .
C5 C 0.7741(5) 0.3048(4) 0.0794(5) 0.0613(13) Uani 1 d . .
H5A H 0.7855(5) 0.3150(4) 0.0041(5) 0.074 Uiso 1 calc R .
H5B H 0.7079(5) 0.2188(4) 0.0611(5) 0.074 Uiso 1 calc R .
C6 C 0.8966(5) 0.3131(4) 0.1535(5) 0.0558(12) Uani 1 d . .
H6A H 0.8885(5) 0.3153(4) 0.2329(5) 0.067 Uiso 1 calc R .
H6B H 0.9161(5) 0.2353(4) 0.1170(5) 0.067 Uiso 1 calc R .
O7 O 0.9994(3) 0.4291(3) 0.1640(3) 0.0518(8) Uani 1 d . .
C8 C 1.1181(5) 0.4412(5) 0.2379(4) 0.0573(12) Uani 1 d . .
H8A H 1.1334(5) 0.3590(5) 0.2107(4) 0.069 Uiso 1 calc R .
H8B H 1.1136(5) 0.4583(5) 0.3204(4) 0.069 Uiso 1 calc R .
C9 C 1.2260(5) 0.5509(5) 0.2325(5) 0.0620(13) Uani 1 d . .
H9A H 1.3082(5) 0.5497(5) 0.2725(5) 0.074 Uiso 1 calc R .
H9B H 1.2237(5) 0.5391(5) 0.1491(5) 0.074 Uiso 1 calc R .
O10 O 1.2161(3) 0.6752(3) 0.2891(3) 0.0533(8) Uani 1 d . .
C11 C 1.3267(4) 0.7828(4) 0.2990(4) 0.0536(12) Uani 1 d . .
H11A H 1.3330(4) 0.7805(4) 0.2191(4) 0.064 Uiso 1 calc R .
H11B H 1.4042(4) 0.7745(4) 0.3406(4) 0.064 Uiso 1 calc R .
C12 C 1.3188(4) 0.9108(4) 0.3657(4) 0.0486(11) Uani 1 d . .
H12A H 1.3896(4) 0.9834(4) 0.3632(4) 0.058 Uiso 1 calc R .
H12B H 1.2376(4) 0.9163(4) 0.3287(4) 0.058 Uiso 1 calc R .
O13 O 1.3261(3) 0.9204(3) 0.4876(3) 0.0530(8) Uani 1 d . .
C14 C 1.3324(4) 1.0374(4) 0.5664(4) 0.0426(10) Uani 1 d . .
C15 C 1.3423(4) 1.0450(4) 0.6851(4) 0.0500(11) Uani 1 d . .
H15A H 1.3421(4) 0.9716(4) 0.7060(4) 0.060 Uiso 1 calc R .
C16 C 1.3523(4) 1.1589(4) 0.7718(4) 0.0473(11) Uani 1 d . .
H16A H 1.3601(4) 1.1628(4) 0.8510(4) 0.057 Uiso 1 calc R .
C17 C 1.3508(4) 1.2687(4) 0.7413(4) 0.0439(10) Uani 1 d . .
C18 C 1.3405(4) 1.2616(4) 0.6242(4) 0.0492(11) Uani 1 d . .
H18A H 1.3401(4) 1.3352(4) 0.6037(4) 0.059 Uiso 1 calc R .
C19 C 1.3307(4) 1.1472(4) 0.5358(4) 0.0450(10) Uani 1 d . .
H19A H 1.3230(4) 1.1438(4) 0.4567(4) 0.054 Uiso 1 calc R .
N20 N 0.9562(3) 0.7788(3) 0.2194(3) 0.0402(8) Uani 1 d . .
C21 C 0.9639(4) 0.7376(4) 0.3135(4) 0.0415(10) Uani 1 d . .
H21A H 0.9572(4) 0.6505(4) 0.3018(4) 0.050 Uiso 1 calc R .
C22 C 0.9818(4) 0.8231(4) 0.4281(3) 0.0355(9) Uani 1 d . .
C23 C 0.9921(3) 0.9547(4) 0.4427(3) 0.0324(8) Uani 1 d . .
C24 C 0.9854(4) 0.9962(4) 0.3423(3) 0.0366(9) Uani 1 d . .
C25 C 0.9659(4) 0.9046(4) 0.2314(4) 0.0421(10) Uani 1 d . .
H25A H 0.9593(4) 0.9293(4) 0.1637(4) 0.050 Uiso 1 calc R .
C26 C 0.9891(4) 0.7838(4) 0.5321(4) 0.0480(11) Uani 1 d . .
H26A H 0.9834(4) 0.6977(4) 0.5239(4) 0.058 Uiso 1 calc R .
C27 C 0.9960(4) 1.1301(4) 0.3588(4) 0.0485(11) Uani 1 d . .
H27A H 0.9925(4) 1.1580(4) 0.2929(4) 0.058 Uiso 1 calc R .
C28 C 0.9358(5) 0.6854(5) 0.0984(4) 0.0574(12) Uani 1 d . .
H28A H 0.9039(5) 0.5960(5) 0.0973(4) 0.086 Uiso 1 d R .
H28B H 0.8745(5) 0.6969(5) 0.0399(4) 0.086 Uiso 1 d R .
H28C H 1.0163(5) 0.7026(5) 0.0775(4) 0.086 Uiso 1 d R .
P10 P 0.25708(13) 1.09957(13) 0.11026(12) 0.0597(4) Uani 1 d . .
F11 F 0.3094(4) 1.2398(4) 0.0994(5) 0.137(2) Uani 1 d . .
F12 F 0.3918(5) 1.0872(8) 0.1219(9) 0.139(3) Uani 0.75 d P 1
F13 F 0.2195(7) 1.0294(5) -0.0325(4) 0.095(2) Uani 0.75 d P 1
F14 F 0.1166(4) 1.1125(5) 0.0955(6) 0.090(2) Uani 0.75 d P 1
F15 F 0.2834(9) 1.1629(6) 0.2503(4) 0.117(2) Uani 0.75 d P 1
F16 F 0.1980(4) 0.9560(3) 0.1159(3) 0.1028(12) Uani 1 d . .
F12' F 0.3078(26) 1.0510(24) 0.0025(25) 0.138(9) Uiso 0.25 d P 2
F13' F 0.1363(36) 1.0822(34) 0.0404(31) 0.182(14) Uiso 0.25 d P 2
F14' F 0.2103(24) 1.1388(24) 0.2163(25) 0.127(9) Uiso 0.25 d P 2
F15' F 0.3903(36) 1.1316(35) 0.1928(32) 0.183(14) Uiso 0.25 d P 2
N30 N 0.8600(14) 1.4475(13) 0.4468(12) 0.135(5) Uani 0.60 d PD 1
C31 C 0.7532(15) 1.3863(13) 0.4262(11) 0.104(5) Uani 0.60 d PD 1
C32 C 0.6165(18) 1.3104(18) 0.4022(30) 0.121(8) Uani 0.60 d PD 1
H32A H 0.5720(29) 1.3696(21) 0.4272(116) 0.181 Uiso 0.60 calc PR 1
H32B H 0.6069(19) 1.2505(94) 0.4461(91) 0.181 Uiso 0.60 calc PR 1
H32C H 0.5801(33) 1.2608(99) 0.3175(31) 0.181 Uiso 0.60 calc PR 1
N40 N 0.5457(18) 1.4740(19) 0.4942(18) 0.138(6) Uiso 0.40 d PD 2
C41 C 0.5922(17) 1.4051(18) 0.4547(17) 0.089(5) Uiso 0.40 d PD 2
C42 C 0.6514(37) 1.3160(36) 0.3962(52) 0.124(13) Uiso 0.40 d PD 2
H42A H 0.5878(63) 1.2277(52) 0.3594(170) 0.185 Uiso 0.40 calc PR 2
H42B H 0.7217(132) 1.3168(154) 0.4550(57) 0.185 Uiso 0.40 calc PR 2
H42C H 0.6839(176) 1.3444(123) 0.3356(128) 0.185 Uiso 0.40 calc PR 2
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
O1 C17 1.377(5) 2_776 ?
O1 C2 1.418(5) . ?
C2 C3 1.477(6) . ?
C3 O4 1.410(5) . ?
O4 C5 1.416(5) . ?
C5 C6 1.465(7) . ?
C6 O7 1.422(5) . ?
O7 C8 1.414(5) . ?
C8 C9 1.479(7) . ?
C9 O10 1.423(5) . ?
O10 C11 1.415(5) . ?
C11 C12 1.480(6) . ?
C12 O13 1.426(5) . ?
O13 C14 1.367(5) . ?
C14 C15 1.389(6) . ?
C14 C19 1.391(6) . ?
C15 C16 1.370(6) . ?
C16 C17 1.390(6) . ?
C17 C18 1.371(6) . ?
C17 O1 1.377(5) 2_776 ?
C18 C19 1.385(6) . ?
N20 C21 1.338(5) . ?
N20 C25 1.354(5) . ?
N20 C28 1.472(5) . ?
C21 C22 1.386(5) . ?
C22 C23 1.412(5) . ?
C22 C26 1.436(6) . ?
C23 C24 1.411(5) . ?
C23 C23 1.414(7) 2_776 ?
C24 C25 1.376(5) . ?
C24 C27 1.432(6) . ?
C26 C27 1.346(6) 2_776 ?
C27 C26 1.346(6) 2_776 ?
P10 F13' 1.39(4) . ?
P10 F14' 1.47(3) . ?
P10 F15' 1.52(4) . ?
P10 F12' 1.53(2) . ?
P10 F12 1.545(5) . ?
P10 F11 1.567(4) . ?
P10 F15 1.571(5) . ?
P10 F16 1.584(3) . ?
P10 F13 1.597(4) . ?
P10 F14 1.610(5) . ?
N30 C31 1.134(9) . ?
C31 C32 1.450(10) . ?
N40 C41 1.105(9) . ?
N40 N40 1.33(3) 2_686 ?
C41 C42 1.452(10) . ?
