#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002077.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002077
loop_
_publ_author_name
'Jansen, M.'
'Mokros, I.'
_publ_section_title
;
 Structure of hexakis(2-fluorophenylamino)disiloxane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              119
_journal_page_last               120
_journal_paper_doi               10.1107/S0108270192004360
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C36 H30 F6 N6 O Si2'
_chemical_formula_weight         732.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.57(2)
_cell_angle_beta                 112.01(2)
_cell_angle_gamma                92.170(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1600(10)
_cell_length_b                   9.921(2)
_cell_length_c                   10.372(4)
_cell_volume                     853.1(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.1703
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             378.0
_cod_data_source_file            bx0582.cif
_cod_data_source_block           bx0582_structure_1_of_1
_cod_original_cell_volume        853.1
_cod_original_formula_sum        'C36 H30 F6 N6 O1 Si2'
_cod_database_code               2002077
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si(1) .12300(10) .41720(10) .94880(10) .0390(10)
O(1) .0000 .5000 1.0000 .0410(10)
F(1) .4602(2) .7283(2) .9293(2) .0680(10)
F(2) .3642(3) .1845(2) 1.2691(2) .0820(10)
F(3) -.1243(3) .1423(2) .5315(2) .0810(10)
N(1) .1955(3) .2993(3) 1.0501(3) .0440(10)
H(1) .3200(3) .2892(3) 1.0775(3) .110(2)
N(2) .0354(4) .3309(3) .7748(3) .0480(10)
H(2) .0619(4) .2258(3) .7550(3) .155(2)
N(3) .2795(3) .5284(3) .9659(3) .0450(10)
H(3) .3121(3) .5154(3) .8750(3) .104(2)
C(1) .1173(4) .2134(3) 1.1030(3) .039(2)
C(2) .2035(4) .1569(4) 1.2173(4) .049(2)
C(3) .1373(5) .0782(4) 1.2801(4) .060(2)
H(4) .2105(5) .0368(4) 1.3690(4) .074(3)
C(4) -.0263(5) .0525(4) 1.2272(4) .060(2)
H(5) -.08242(5) -.0071(4) 1.2768(4) .0810(10)
C(5) -.1171(5) .1031(4) 1.1114(4) .055(2)
H(6) -.2447(5) .0815(4) 1.0691(4) .0820(10)
C(6) -.0460(4) .1815(3) 1.04867(4) .0430(10)
H(7) -.1187(4) .2184(3) .9562(4) .0680(10)
C(7) -.0651(4) .3739(4) .6538(4) .0410(10)
C(8) -.1494(4) .2769(4) .5296(4) .049(2)
C(9) -.2552(5) .3084(4) .4088(4) .059(2)
H(8) -.3179(5) .2283(4) .3153(4) .0990(10)
C(10) -.2801(5) .4434(5) .4084(4) .065(2)
H(9) -.3652(5) .4708(5) .3149(4) .0900(10)
C(11) -.1963(5) .5444(4) .5277(4) .064(2)
H(10) -.2141(5) .6513(4) .5268(4) .1060(10)
C(12) -.0890(5) .5093(4) .6491(4) .051(2)
H(11) -.0231(5) .5897(4) .7413(4) .0730(10)
C(13) .3710(7) .6336(4) 1.0812(4) .0410(10)
C(14) .4626(4) .7365(4) 1.0632(4) .051(2)
C(15) .5533(5) .8455(5) 1.1692(5) .075(2)
H(12) .6222(5) .9230(5) 1.1481(5) .0920(10)
C(16) .5540(5) .8532(5) 1.3036(5) .084(2)
H(13) .6235(5) .9379(5) 1.3897(5) .114(2)
C(17) .4660(5) .7530(5) 1.3276(4) .067(2)
H(14) .4670(5) .7592(5) 1.4330(4) .114(2)
C(18) .3763(4) .6446(4) 1.2189(4) .051(2)
H(15) .3088(4) .56653(4) 1.2408(4) .0650(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(2) Si(1) N(3) 108.3(2)
N(1) Si(1) N(3) 108.0(2)
N(1) Si(1) N(2) 108.0(2)
O(1) Si(1) N(3) 110.4(2)
O(1) Si(1) N(2) 111.7(2)
O(1) Si(1) N(1) 110.40(10)
Si(1) N(1) C(1) 129.4(3)
Si(1) N(1) H(1) 115.3(3)
H(1) N(1) C(1) 115.3(3)
Si(1) N(2) C(7) 130.7(3)
Si(1) N(2) H(2) 114.6(3)
H(2) N(2) C(7) 114.6(3)
Si(1) N(3) C(13) 128.9(3)
Si(1) N(3) H(3) 115.5(3)
H(3) N(3) C(13) 115.5(3)
N(1) C(1) C(6) 123.6(3)
N(1) C(1) C(2) 120.1(4)
C(2) C(1) C(6) 116.3(3)
F(2) C(2) C(1) 116.8(4)
C(1) C(2) C(3) 124.1(4)
F(2) C(2) C(3) 119.1(4)
C(2) C(3) C(4) 118.4(4)
C(2) C(3) H(4) 120.8(5)
H(4) C(3) C(4) 120.8(5)
C(3) C(4) C(5) 119.9(4)
C(3) C(4) H(5) 120.1(5)
H(5) C(4) C(5) 120.1(5)
C(4) C(5) C(6) 120.4(4)
C(4) C(5) H(6) 119.8(5)
H(6) C(5) C(6) 119.8(4)
C(1) C(6) C(5) 120.9(4)
C(5) C(6) H(7) 119.6(4)
C(1) C(6) H(7) 119.5(4)
N(2) C(7) C(12) 124.1(3)
N(2) C(7) C(8) 119.8(3)
C(8) C(7) C(12) 116.1(3)
F(3) C(8) C(7) 116.9(3)
C(7) C(8) C(9) 123.9(4)
F(3) C(8) C(9) 119.2(3)
C(8) C(9) C(10) 118.7(4)
C(8) C(9) H(8) 120.6(5)
H(8) C(9) C(10) 120.7(4)
C(9) C(10) C(11) 119.7(4)
C(9) C(10) H(9) 120.1(5)
H(9) C(10) C(11) 120.1(5)
C(10) C(11) C(12) 120.3(4)
C(10) C(11) H(10) 119.9(5)
H(10) C(11) C(12) 119.9(5)
C(7) C(12) C(11) 121.2(4)
C(11) C(12) H(11) 119.4(4)
C(7) C(12) H(11) 119.4(4)
N(3) C(13) C(18) 124.1(3)
N(3) C(13) C(14) 120.4(3)
C(14) C(13) C(18) 115.5(4)
F(1) C(14) C(13) 116.9(3)
C(13) C(14) C(15) 124.6(4)
F(1) C(14) C(15) 118.5(4)
C(14) C(15) C(16) 118.0(5)
C(14) C(15) H(12) 121.0(5)
H(12) C(15) C(16) 121.0(5)
C(15) C(16) C(17) 119.8(5)
C(15) C(16) H(13) 120.1(6)
H(13) C(16) C(17) 120.1(5)
C(16) C(17) C(18) 120.8(4)
C(16) C(17) H(14) 119.6(5)
H(14) C(17) C(18) 119.6(5)
C(13) C(18) C(17) 121.3(4)
C(17) C(18) H(15) 119.3(4)
C(13) C(18) H(15) 119.4(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si(1) O(1) 1.6080(10)
Si(1) N(1) 1.703(3)
Si(1) N(2) 1.711(3)
Si(1) N(3) 1.709(3)
F(1) C(14) 1.368(5)
F(2) C(2) 1.361(4)
F(3) C(8) 1.366(4)
N(1) H(1) 1.080(4)
N(1) C(1) 1.400(5)
N(2) H(2) 1.080(4)
N(2) C(7) 1.401(4)
N(3) C(13) 1.395(4)
C(1) C(2) 1.385(5)
C(1) C(6) 1.387(5)
C(2) C(3) 1.359(7)
C(3) H(4) 1.080(5)
C(3) C(4) 1.383(6)
C(4) H(5) 1.080(7)
C(4) C(5) 1.374(6)
C(5) H(6) 1.080(5)
C(5) C(6) 1.386(6)
C(6) H(7) 1.080(5)
C(7) C(8) 1.388(4)
C(7) C(12) 1.376(5)
C(8) C(9) 1.365(5)
C(9) H(8) 1.080(5)
C(9) C(10) 1.368(6)
C(10) H(9) 1.080(6)
C(10) C(11) 1.378(5)
C(11) H(10) 1.080(6)
C(11) C(12) 1.390(5)
C(12) H(11) 1.080(5)
C(13) C(14) 1.380(6)
C(13) C(18) 1.394(6)
C(14) C(15) 1.371(5)
C(15) H(12) 1.080(8)
C(15) C(16) 1.380(8)
C(16) H(13) 1.080(6)
C(16) C(17) 1.371(7)
C(17) H(14) 1.080(7)
C(17) C(18) 1.377(5)
C(18) H(15) 1.080(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 85673653
