#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:05:19 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129095.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_7129095
loop_
_publ_author_name
'Feng, Siyang'
'Qu, Zhirong'
'Zhou, Zhikuan'
'Chen, Jiaying'
'Gai, Lizhi'
'Lu, Hua'
_publ_section_title
;
 Si-Bridged annulated BODIPYs: synthesis, unique structure and
 photophysical properties.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11689
_journal_page_last               11692
_journal_paper_doi               10.1039/d1cc04687j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C27 H19 B F2 N2 Si'
_chemical_formula_weight         448.340
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_block_doi                 10.5517/ccdc.csd.cc28kj4j
_audit_creation_date             2020-03-15
_audit_creation_method           Olex2
_audit_update_record
;
2021-08-07 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.385(6)
_cell_angle_beta                 102.110(6)
_cell_angle_gamma                95.597(6)
_cell_formula_units_Z            2
_cell_length_a                   9.515(3)
_cell_length_b                   10.803(4)
_cell_length_c                   11.632(4)
_cell_volume                     1123.8(7)
_refine_ls_R_factor_all          0.068
_cod_data_source_file            d1cc04687j2.cif
_cod_data_source_block           mo191230a
_cod_depositor_comments
'Adding full bibliography for 7129094--7129095.cif.'
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7129095
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Si1 Si 0.2928(0) 0.3806(0) 0.7403(0) 1.000 2 i ? d Uani 0.04150(13)
F1 F 0.1540(1) 0.0756(1) 0.2013(1) 1.000 2 i ? d Uani 0.0760(4)
F2 F 0.1499(1) -0.0884(1) 0.2919(1) 1.000 2 i ? d Uani 0.0770(4)
N1 N 0.3724(2) 0.0559(1) 0.3404(1) 1.000 2 i ? d Uani 0.0465(3)
N2 N 0.1647(1) 0.1265(1) 0.4156(1) 1.000 2 i ? d Uani 0.0461(3)
C1 C 0.0332(2) 0.1268(2) 0.4407(2) 1.000 2 i ? d Uani 0.0565(5)
H1 H -0.0511 0.0724 0.3933 1.000 2 i ? calc Uiso 0.06800
C2 C 0.0411(2) 0.2196(2) 0.5470(2) 1.000 2 i ? d Uani 0.0573(5)
H2 H -0.0356 0.2370 0.5832 1.000 2 i ? calc Uiso 0.06900
C3 C 0.1840(2) 0.2824(2) 0.5904(2) 1.000 2 i ? d Uani 0.0439(4)
C4 C 0.2598(2) 0.2234(2) 0.5057(1) 1.000 2 i ? d Uani 0.0402(4)
C5 C 0.4104(2) 0.2448(2) 0.5097(1) 1.000 2 i ? d Uani 0.0393(4)
C6 C 0.4663(2) 0.1535(2) 0.4318(2) 1.000 2 i ? d Uani 0.0425(4)
C7 C 0.6089(2) 0.1268(2) 0.4329(2) 1.000 2 i ? d Uani 0.0551(5)
H7 H 0.6940 0.1750 0.4857 1.000 2 i ? calc Uiso 0.06600
C8 C 0.5995(2) 0.0176(2) 0.3427(2) 1.000 2 i ? d Uani 0.0652(6)
H8 H 0.6767 -0.0217 0.3221 1.000 2 i ? calc Uiso 0.07800
C9 C 0.4528(2) -0.0233(2) 0.2875(2) 1.000 2 i ? d Uani 0.0593(5)
H9 H 0.4159 -0.0958 0.2228 1.000 2 i ? calc Uiso 0.07100
C10 C 0.5049(2) 0.3608(2) 0.5949(2) 1.000 2 i ? d Uani 0.0413(4)
C11 C 0.6306(2) 0.4105(2) 0.5653(2) 1.000 2 i ? d Uani 0.0515(4)
H11 H 0.6520 0.3702 0.4926 1.000 2 i ? calc Uiso 0.06200
C12 C 0.7229(2) 0.5177(2) 0.6415(2) 1.000 2 i ? d Uani 0.0621(5)
H12 H 0.8069 0.5477 0.6211 1.000 2 i ? calc Uiso 0.07500
C13 C 0.6907(2) 0.5805(2) 0.7478(2) 1.000 2 i ? d Uani 0.0683(6)
H13 H 0.7535 0.6519 0.8004 1.000 2 i ? calc Uiso 0.08200
C14 C 0.5638(2) 0.5361(2) 0.7758(2) 1.000 2 i ? d Uani 0.0586(5)
H14 H 0.5416 0.5804 0.8467 1.000 2 i ? calc Uiso 0.07000
C15 C 0.4687(2) 0.4280(2) 0.7018(2) 1.000 2 i ? d Uani 0.0437(4)
C16 C 0.2128(2) 0.5228(2) 0.8090(2) 1.000 2 i ? d Uani 0.0477(4)
C17 C 0.1776(3) 0.6156(2) 0.7482(2) 1.000 2 i ? d Uani 0.0797(7)
H17 H 0.1933 0.6070 0.6706 1.000 2 i ? calc Uiso 0.09600
C18 C 0.1195(3) 0.7210(3) 0.8004(3) 1.000 2 i ? d Uani 0.1006(9)
H18 H 0.0968 0.7823 0.7578 1.000 2 i ? calc Uiso 0.12100
C19 C 0.0955(3) 0.7353(2) 0.9132(3) 1.000 2 i ? d Uani 0.0893(8)
H19 H 0.0568 0.8065 0.9480 1.000 2 i ? calc Uiso 0.10700
C20 C 0.1278(3) 0.6456(2) 0.9756(2) 1.000 2 i ? d Uani 0.0789(7)
H20 H 0.1110 0.6553 1.0529 1.000 2 i ? calc Uiso 0.09500
C21 C 0.1860(2) 0.5397(2) 0.9235(2) 1.000 2 i ? d Uani 0.0582(5)
H21 H 0.2075 0.4787 0.9667 1.000 2 i ? calc Uiso 0.07000
C22 C 0.3168(2) 0.2737(2) 0.8462(2) 1.000 2 i ? d Uani 0.0415(4)
C23 C 0.4529(2) 0.2674(2) 0.9154(2) 1.000 2 i ? d Uani 0.0508(4)
H23 H 0.5347 0.3182 0.9099 1.000 2 i ? calc Uiso 0.06100
C24 C 0.4682(3) 0.1863(2) 0.9926(2) 1.000 2 i ? d Uani 0.0673(6)
H24 H 0.5599 0.1829 1.0383 1.000 2 i ? calc Uiso 0.08100
C25 C 0.3479(3) 0.1112(2) 1.0016(2) 1.000 2 i ? d Uani 0.0740(7)
H25 H 0.3584 0.0569 1.0533 1.000 2 i ? calc Uiso 0.08900
C26 C 0.2129(3) 0.1158(2) 0.9349(2) 1.000 2 i ? d Uani 0.0691(6)
H26 H 0.1319 0.0648 0.9414 1.000 2 i ? calc Uiso 0.08300
C27 C 0.1964(2) 0.1961(2) 0.8577(2) 1.000 2 i ? d Uani 0.0532(5)
H27 H 0.1041 0.1986 0.8128 1.000 2 i ? calc Uiso 0.06400
B1 B 0.2046(2) 0.0395(2) 0.3066(2) 1.000 2 i ? d Uani 0.0512(5)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Si ? 1.200
F ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200
B ? 1.200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Si1 C15 . . . 100.96(8) no
C3 Si1 C16 . . . 114.82(8) no
C3 Si1 C22 . . . 107.96(8) no
C16 Si1 C15 . . . 112.59(8) no
C16 Si1 C22 . . . 109.20(8) no
C22 Si1 C15 . . . 111.04(8) no
C6 N1 B1 . . . 126.59(14) no
C9 N1 C6 . . . 107.93(15) no
C9 N1 B1 . . . 125.47(16) no
C1 N2 C4 . . . 107.09(14) no
C1 N2 B1 . . . 127.46(15) no
C4 N2 B1 . . . 125.42(14) no
N2 C1 H1 . . . 124.90 no
N2 C1 C2 . . . 110.26(16) no
C2 C1 H1 . . . 124.90 no
C1 C2 H2 . . . 126.00 no
C1 C2 C3 . . . 108.05(15) no
C3 C2 H2 . . . 126.00 no
C2 C3 Si1 . . . 134.23(13) no
C2 C3 C4 . . . 105.37(15) no
C4 C3 Si1 . . . 117.64(12) no
N2 C4 C3 . . . 109.20(14) no
N2 C4 C5 . . . 121.56(14) no
C3 C4 C5 . . . 129.02(15) no
C4 C5 C10 . . . 120.22(14) no
C6 C5 C4 . . . 118.32(15) no
C6 C5 C10 . . . 121.46(14) no
N1 C6 C5 . . . 120.18(14) no
N1 C6 C7 . . . 106.86(15) no
C5 C6 C7 . . . 132.51(16) no
C6 C7 H7 . . . 126.10 no
C8 C7 C6 . . . 107.82(17) no
C8 C7 H7 . . . 126.10 no
C7 C8 H8 . . . 126.50 no
C7 C8 C9 . . . 106.99(17) no
C9 C8 H8 . . . 126.50 no
N1 C9 C8 . . . 110.39(17) no
N1 C9 H9 . . . 124.80 no
C8 C9 H9 . . . 124.80 no
C11 C10 C5 . . . 119.00(15) no
C11 C10 C15 . . . 118.62(15) no
C15 C10 C5 . . . 122.28(14) no
C10 C11 H11 . . . 119.30 no
C12 C11 C10 . . . 121.44(17) no
C12 C11 H11 . . . 119.30 no
C11 C12 H12 . . . 120.00 no
C13 C12 C11 . . . 119.98(18) no
C13 C12 H12 . . . 120.00 no
C12 C13 H13 . . . 120.30 no
C12 C13 C14 . . . 119.31(19) no
C14 C13 H13 . . . 120.30 no
C13 C14 H14 . . . 118.80 no
C13 C14 C15 . . . 122.41(18) no
C15 C14 H14 . . . 118.80 no
C10 C15 Si1 . . . 121.97(13) no
C14 C15 Si1 . . . 119.83(13) no
C14 C15 C10 . . . 118.11(16) no
C17 C16 Si1 . . . 121.81(15) no
C21 C16 Si1 . . . 121.22(14) no
C21 C16 C17 . . . 116.97(17) no
C16 C17 H17 . . . 119.40 no
C16 C17 C18 . . . 121.3(2) no
C18 C17 H17 . . . 119.40 no
C17 C18 H18 . . . 119.90 no
C19 C18 C17 . . . 120.3(2) no
C19 C18 H18 . . . 119.90 no
C18 C19 H19 . . . 119.90 no
C18 C19 C20 . . . 120.2(2) no
C20 C19 H19 . . . 119.90 no
C19 C20 H20 . . . 120.10 no
C19 C20 C21 . . . 119.7(2) no
C21 C20 H20 . . . 120.10 no
C16 C21 C20 . . . 121.6(2) no
C16 C21 H21 . . . 119.20 no
C20 C21 H21 . . . 119.20 no
C23 C22 Si1 . . . 121.91(14) no
C23 C22 C27 . . . 117.67(17) no
C27 C22 Si1 . . . 120.42(13) no
C22 C23 H23 . . . 119.60 no
C24 C23 C22 . . . 120.89(19) no
C24 C23 H23 . . . 119.60 no
C23 C24 H24 . . . 120.00 no
C25 C24 C23 . . . 120.0(2) no
C25 C24 H24 . . . 120.00 no
C24 C25 H25 . . . 119.90 no
C26 C25 C24 . . . 120.3(2) no
C26 C25 H25 . . . 119.90 no
C25 C26 H26 . . . 119.90 no
C25 C26 C27 . . . 120.2(2) no
C27 C26 H26 . . . 119.90 no
C22 C27 H27 . . . 119.50 no
C26 C27 C22 . . . 120.96(19) no
C26 C27 H27 . . . 119.50 no
F1 B1 F2 . . . 109.96(16) no
F1 B1 N1 . . . 111.20(15) no
F1 B1 N2 . . . 111.13(17) no
F2 B1 N1 . . . 108.70(17) no
F2 B1 N2 . . . 110.77(15) no
N2 B1 N1 . . . 104.97(14) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C3 . . 1.8466(18) no
Si1 C15 . . 1.8752(18) no
Si1 C16 . . 1.8689(18) no
Si1 C22 . . 1.8698(18) no
F1 B1 . . 1.377(3) no
F2 B1 . . 1.386(3) no
N1 C6 . . 1.393(2) no
N1 C9 . . 1.333(2) no
N1 B1 . . 1.544(3) no
N2 C1 . . 1.343(2) no
N2 C4 . . 1.386(2) no
N2 B1 . . 1.535(2) no
C1 H1 . . 0.9300 no
C1 C2 . . 1.383(3) no
C2 H2 . . 0.9300 no
C2 C3 . . 1.392(2) no
C3 C4 . . 1.411(2) no
C4 C5 . . 1.418(2) no
C5 C6 . . 1.403(2) no
C5 C10 . . 1.481(2) no
C6 C7 . . 1.412(2) no
C7 H7 . . 0.9300 no
C7 C8 . . 1.367(3) no
C8 H8 . . 0.9300 no
C8 C9 . . 1.388(3) no
C9 H9 . . 0.9300 no
C10 C11 . . 1.403(2) no
C10 C15 . . 1.415(2) no
C11 H11 . . 0.9300 no
C11 C12 . . 1.378(3) no
C12 H12 . . 0.9300 no
C12 C13 . . 1.376(3) no
C13 H13 . . 0.9300 no
C13 C14 . . 1.384(3) no
C14 H14 . . 0.9300 no
C14 C15 . . 1.388(3) no
C16 C17 . . 1.383(3) no
C16 C21 . . 1.382(3) no
C17 H17 . . 0.9300 no
C17 C18 . . 1.384(3) no
C18 H18 . . 0.9300 no
C18 C19 . . 1.355(4) no
C19 H19 . . 0.9300 no
C19 C20 . . 1.360(4) no
C20 H20 . . 0.9300 no
C20 C21 . . 1.388(3) no
C21 H21 . . 0.9300 no
C22 C23 . . 1.391(2) no
C22 C27 . . 1.401(2) no
C23 H23 . . 0.9300 no
C23 C24 . . 1.389(3) no
C24 H24 . . 0.9300 no
C24 C25 . . 1.374(3) no
C25 H25 . . 0.9300 no
C25 C26 . . 1.367(3) no
C26 H26 . . 0.9300 no
C26 C27 . . 1.381(3) no
C27 H27 . . 0.9300 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Si1 C3 C4 N2 . . . . 162.83(11) no
Si1 C3 C4 C5 . . . . -11.9(2) no
Si1 C16 C17 C18 . . . . -179.5(2) no
Si1 C16 C21 C20 . . . . 179.43(17) no
Si1 C22 C23 C24 . . . . -179.38(13) no
Si1 C22 C27 C26 . . . . 179.44(14) no
N1 C6 C7 C8 . . . . 1.2(2) no
N2 C1 C2 C3 . . . . 0.9(2) no
N2 C4 C5 C6 . . . . -9.8(2) no
N2 C4 C5 C10 . . . . 170.51(15) no
C1 N2 C4 C3 . . . . 1.6(2) no
C1 N2 C4 C5 . . . . 176.76(16) no
C1 N2 B1 F1 . . . . 73.8(2) no
C1 N2 B1 F2 . . . . -48.8(3) no
C1 N2 B1 N1 . . . . -165.90(17) no
C1 C2 C3 Si1 . . . . -159.82(16) no
C1 C2 C3 C4 . . . . 0.1(2) no
C2 C3 C4 N2 . . . . -1.0(2) no
C2 C3 C4 C5 . . . . -175.72(17) no
C3 Si1 C15 C10 . . . . -18.45(16) no
C3 Si1 C15 C14 . . . . 157.85(15) no
C3 Si1 C16 C17 . . . . -55.9(2) no
C3 Si1 C16 C21 . . . . 124.01(16) no
C3 Si1 C22 C23 . . . . 129.10(13) no
C3 Si1 C22 C27 . . . . -50.61(15) no
C3 C4 C5 C6 . . . . 164.30(17) no
C3 C4 C5 C10 . . . . -15.4(3) no
C4 N2 C1 C2 . . . . -1.6(2) no
C4 N2 B1 F1 . . . . -104.23(19) no
C4 N2 B1 F2 . . . . 133.22(17) no
C4 N2 B1 N1 . . . . 16.1(2) no
C4 C5 C6 N1 . . . . 9.9(2) no
C4 C5 C6 C7 . . . . -161.28(19) no
C4 C5 C10 C11 . . . . -152.81(16) no
C4 C5 C10 C15 . . . . 23.3(2) no
C5 C6 C7 C8 . . . . 173.27(19) no
C5 C10 C11 C12 . . . . -179.62(17) no
C5 C10 C15 Si1 . . . . -3.3(2) no
C5 C10 C15 C14 . . . . -179.65(16) no
C6 N1 C9 C8 . . . . 0.9(2) no
C6 N1 B1 F1 . . . . 104.21(19) no
C6 N1 B1 F2 . . . . -134.60(17) no
C6 N1 B1 N2 . . . . -16.0(2) no
C6 C5 C10 C11 . . . . 27.5(2) no
C6 C5 C10 C15 . . . . -156.33(16) no
C6 C7 C8 C9 . . . . -0.6(2) no
C7 C8 C9 N1 . . . . -0.2(2) no
C9 N1 C6 C5 . . . . -174.55(16) no
C9 N1 C6 C7 . . . . -1.3(2) no
C9 N1 B1 F1 . . . . -77.0(2) no
C9 N1 B1 F2 . . . . 44.2(2) no
C9 N1 B1 N2 . . . . 162.77(17) no
C10 C5 C6 N1 . . . . -170.40(15) no
C10 C5 C6 C7 . . . . 18.4(3) no
C10 C11 C12 C13 . . . . -1.7(3) no
C11 C10 C15 Si1 . . . . 172.88(13) no
C11 C10 C15 C14 . . . . -3.5(3) no
C11 C12 C13 C14 . . . . -1.2(3) no
C12 C13 C14 C15 . . . . 1.7(3) no
C13 C14 C15 Si1 . . . . -175.77(17) no
C13 C14 C15 C10 . . . . 0.7(3) no
C15 Si1 C3 C2 . . . . -176.94(19) no
C15 Si1 C3 C4 . . . . 25.02(15) no
C15 Si1 C16 C17 . . . . 58.9(2) no
C15 Si1 C16 C21 . . . . -121.20(16) no
C15 Si1 C22 C23 . . . . 19.29(16) no
C15 Si1 C22 C27 . . . . -160.41(13) no
C15 C10 C11 C12 . . . . 4.1(3) no
C16 Si1 C3 C2 . . . . -55.6(2) no
C16 Si1 C3 C4 . . . . 146.40(13) no
C16 Si1 C15 C10 . . . . -141.39(14) no
C16 Si1 C15 C14 . . . . 34.92(18) no
C16 Si1 C22 C23 . . . . -105.45(14) no
C16 Si1 C22 C27 . . . . 74.85(15) no
C16 C17 C18 C19 . . . . -0.1(5) no
C17 C16 C21 C20 . . . . -0.6(3) no
C17 C18 C19 C20 . . . . -0.3(5) no
C18 C19 C20 C21 . . . . 0.2(4) no
C19 C20 C21 C16 . . . . 0.2(4) no
C21 C16 C17 C18 . . . . 0.6(4) no
C22 Si1 C3 C2 . . . . 66.5(2) no
C22 Si1 C3 C4 . . . . -91.54(14) no
C22 Si1 C15 C10 . . . . 95.81(15) no
C22 Si1 C15 C14 . . . . -87.88(16) no
C22 Si1 C16 C17 . . . . -177.31(17) no
C22 Si1 C16 C21 . . . . 2.63(18) no
C22 C23 C24 C25 . . . . -0.2(3) no
C23 C22 C27 C26 . . . . -0.3(3) no
C23 C24 C25 C26 . . . . 0.0(3) no
C24 C25 C26 C27 . . . . 0.1(3) no
C25 C26 C27 C22 . . . . 0.1(3) no
C27 C22 C23 C24 . . . . 0.3(2) no
B1 N1 C6 C5 . . . . 4.4(3) no
B1 N1 C6 C7 . . . . 177.68(17) no
B1 N1 C9 C8 . . . . -178.06(18) no
B1 N2 C1 C2 . . . . -179.88(18) no
B1 N2 C4 C3 . . . . 179.97(16) no
B1 N2 C4 C5 . . . . -4.9(3) no
