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#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/00/7100039.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_7100039
loop_
_publ_author_name
R.E.Grigg
'Laura Cleghorn'
'Colin Kilner'
'William S. MacLachlan'
'V. Sridharan'
_publ_section_title
;
Bimetallic Catalytic Synthesis of Annelated
Benzazepines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503213j
_journal_year                    2005
_chemical_formula_moiety         'C26 H25 N'
_chemical_formula_sum            'C26 H25 N'
_chemical_formula_weight         351.47
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3740(2)
_cell_length_b                   19.2830(7)
_cell_length_c                   9.7330(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1947.01(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.199
_cod_database_code               7100039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
'-x, -y, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C10 C -0.67209(18) -0.76000(10) 0.3807(2) 0.0297(4) Uani 1 1 d . . .
H10 H -0.7422 -0.7673 0.3118 0.036 Uiso 1 1 calc R . .
C13 C -0.47164(19) -0.67531(11) 0.1771(2) 0.0318(4) Uani 1 1 d . . .
C4 C -0.69599(17) -0.77717(10) 0.6384(2) 0.0301(4) Uani 1 1 d . . .
C5 C -0.7405(2) -0.81705(12) 0.7480(2) 0.0353(5) Uani 1 1 d . . .
H5 H -0.7354 -0.7989 0.8386 0.042 Uiso 1 1 calc R . .
C3 C -0.6406(2) -0.70579(10) 0.6672(2) 0.0323(4) Uani 1 1 d . . .
H3 H -0.5657 -0.7119 0.7308 0.039 Uiso 1 1 calc R . .
C19 C -0.6736(2) -0.63793(11) 0.3084(2) 0.0381(5) Uani 1 1 d . . .
H19A H -0.7093 -0.5935 0.3425 0.046 Uiso 1 1 calc R . .
H19B H -0.7323 -0.6549 0.2357 0.046 Uiso 1 1 calc R . .
C6 C -0.7917(2) -0.88229(11) 0.7277(2) 0.0365(5) Uani 1 1 d . . .
H6 H -0.8233 -0.9082 0.8036 0.044 Uiso 1 1 calc R . .
C9 C -0.70549(17) -0.80369(11) 0.5051(2) 0.0288(4) Uani 1 1 d . . .
C11 C -0.54421(19) -0.78407(11) 0.3122(2) 0.0319(4) Uani 1 1 d . . .
H11A H -0.4726 -0.7755 0.3773 0.038 Uiso 1 1 calc R . .
H11B H -0.5491 -0.8347 0.2968 0.038 Uiso 1 1 calc R . .
C31 C -0.73719(19) -0.65847(10) 0.7381(2) 0.0321(4) Uani 1 1 d . . .
C32 C -0.8543(2) -0.64227(12) 0.6770(2) 0.0396(5) Uani 1 1 d . . .
H32 H -0.8772 -0.6637 0.5926 0.048 Uiso 1 1 calc R . .
C18 C -0.54357(19) -0.62273(11) 0.2423(2) 0.0346(5) Uani 1 1 d . . .
C14 C -0.35713(19) -0.65675(12) 0.1111(2) 0.0373(5) Uani 1 1 d . . .
H14 H -0.3078 -0.6917 0.0666 0.045 Uiso 1 1 calc R . .
C22 C -0.5114(2) -0.78544(12) 0.0605(2) 0.0412(5) Uani 1 1 d . . .
H22A H -0.4852 -0.7640 -0.0228 0.049 Uiso 1 1 calc R . .
H22B H -0.5372 -0.8327 0.0607 0.049 Uiso 1 1 calc R . .
C8 C -0.75424(19) -0.87078(11) 0.4863(2) 0.0331(5) Uani 1 1 d . . .
H8 H -0.7581 -0.8898 0.3964 0.040 Uiso 1 1 calc R . .
C17 C -0.4975(2) -0.55500(11) 0.2410(2) 0.0411(5) Uani 1 1 d . . .
H17 H -0.5454 -0.5198 0.2862 0.049 Uiso 1 1 calc R . .
N1 N -0.67711(16) -0.68744(9) 0.42096(18) 0.0324(4) Uani 1 1 d . . .
C33 C -0.9382(2) -0.59551(12) 0.7368(3) 0.0430(5) Uani 1 1 d . . .
H33 H -1.0172 -0.5849 0.6920 0.052 Uiso 1 1 calc R . .
C36 C -0.7091(2) -0.62794(11) 0.8641(2) 0.0390(5) Uani 1 1 d . . .
H36 H -0.6304 -0.6390 0.9091 0.047 Uiso 1 1 calc R . .
C7 C -0.79697(19) -0.90988(11) 0.5968(2) 0.0351(5) Uani 1 1 d . . .
H7 H -0.8297 -0.9553 0.5826 0.042 Uiso 1 1 calc R . .
C16 C -0.3828(2) -0.53749(13) 0.1749(3) 0.0455(5) Uani 1 1 d . . .
H16 H -0.3528 -0.4910 0.1754 0.055 Uiso 1 1 calc R . .
C34 C -0.9094(2) -0.56374(12) 0.8610(3) 0.0444(5) Uani 1 1 d . . .
C2 C -0.58926(19) -0.67202(11) 0.5340(2) 0.0347(5) Uani 1 1 d . . .
H2A H -0.5825 -0.6212 0.5465 0.042 Uiso 1 1 calc R . .
H2B H -0.5023 -0.6903 0.5128 0.042 Uiso 1 1 calc R . .
C12 C -0.51196(18) -0.74927(11) 0.1770(2) 0.0319(4) Uani 1 1 d . . .
C15 C -0.3135(2) -0.58879(13) 0.1088(2) 0.0436(6) Uani 1 1 d . . .
H15 H -0.2361 -0.5775 0.0617 0.052 Uiso 1 1 calc R . .
C35 C -0.7938(2) -0.58171(13) 0.9250(3) 0.0459(6) Uani 1 1 d . . .
H35 H -0.7729 -0.5620 1.0116 0.055 Uiso 1 1 calc R . .
C44 C -1.0003(3) -0.51169(14) 0.9242(4) 0.0649(8) Uani 1 1 d . . .
H44A H -1.0060 -0.5198 1.0234 0.078 Uiso 1 1 calc R . .
H44B H -1.0860 -0.5168 0.8829 0.078 Uiso 1 1 calc R . .
H44C H -0.9681 -0.4647 0.9072 0.078 Uiso 1 1 calc R . .
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
C10 N1 1.454(3) . ?
C10 C9 1.515(3) . ?
C10 C11 1.556(3) . ?
C10 H10 1.0000 . ?
C13 C14 1.397(3) . ?
C13 C18 1.410(3) . ?
C13 C12 1.486(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.399(3) . ?
C4 C3 1.518(3) . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C3 C31 1.521(3) . ?
C3 C2 1.545(3) . ?
C3 H3 1.0000 . ?
C19 N1 1.454(3) . ?
C19 C18 1.523(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C9 C8 1.401(3) . ?
C11 C12 1.515(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C31 C32 1.388(3) . ?
C31 C36 1.391(3) . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C18 C17 1.391(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C22 C12 1.331(3) . ?
C22 H22A 0.9500 . ?
C22 H22B 0.9500 . ?
C8 C7 1.386(3) . ?
C8 H8 0.9500 . ?
C17 C16 1.393(3) . ?
C17 H17 0.9500 . ?
N1 C2 1.459(3) . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C36 C35 1.385(3) . ?
C36 H36 0.9500 . ?
C7 H7 0.9500 . ?
C16 C15 1.382(4) . ?
C16 H16 0.9500 . ?
C34 C35 1.395(4) . ?
C34 C44 1.509(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C15 H15 0.9500 . ?
C35 H35 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
