#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178509 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061257.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_4061257
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0494216
_journal_year                    2004
_chemical_formula_sum            'C32 H24 N4 Si'
_chemical_formula_weight         492.64
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.415(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.428(2)
_cell_length_b                   22.986(10)
_cell_length_c                   21.607(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2683.6(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.219
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C c'
_cod_database_code               4061257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
Si1 Si 0.11742(18) 0.38665(5) 0.09156(6) 0.0574(3) Uani 1 1 d . . .
N1 N -0.6205(8) 0.32922(16) 0.42711(18) 0.0646(9) Uani 1 1 d . . .
N2 N -0.8573(9) 0.41698(19) 0.4401(2) 0.0775(11) Uani 1 1 d . . .
N3 N -0.9692(8) 0.41303(18) -0.2300(2) 0.0684(10) Uani 1 1 d . . .
N4 N -1.1161(9) 0.3142(2) -0.2439(2) 0.0795(12) Uani 1 1 d . . .
C1 C -0.0475(8) 0.3783(2) 0.1612(2) 0.0643(11) Uani 1 1 d . . .
C2 C -0.1484(9) 0.3719(2) 0.2084(2) 0.0661(11) Uani 1 1 d . . .
C3 C -0.2668(8) 0.3623(2) 0.2644(2) 0.0631(11) Uani 1 1 d . . .
C4 C -0.340(3) 0.4101(5) 0.2988(6) 0.076(3) Uani 0.50 1 d P . .
C5 C -0.460(3) 0.3991(5) 0.3535(6) 0.079(3) Uani 0.50 1 d P . .
C6 C -0.4989(8) 0.34121(19) 0.3729(2) 0.0558(9) Uani 1 1 d . . .
C7 C -0.2818(18) 0.3112(5) 0.3657(5) 0.065(2) Uani 0.50 1 d P . .
C8 C -0.1606(16) 0.3203(5) 0.3124(5) 0.065(2) Uani 0.50 1 d P . .
C7A C -0.425(2) 0.2984(4) 0.3367(7) 0.079(3) Uani 0.50 1 d P . .
C4A C -0.482(2) 0.3880(6) 0.2756(5) 0.082(3) Uani 0.50 1 d P . .
C8A C -0.313(3) 0.3080(5) 0.2823(6) 0.089(4) Uani 0.50 1 d P . .
C5A C -0.602(2) 0.3794(6) 0.3278(6) 0.076(3) Uani 0.50 1 d P . .
C9 C -0.6014(11) 0.2759(2) 0.4594(2) 0.0758(13) Uani 1 1 d . . .
H9 H -0.5012 0.2450 0.4498 0.091 Uiso 1 1 calc R . .
C10 C -0.7485(12) 0.2760(2) 0.5061(3) 0.0837(15) Uani 1 1 d . . .
H10 H -0.7657 0.2456 0.5337 0.100 Uiso 1 1 calc R . .
C11 C -0.8734(9) 0.3304(2) 0.5062(2) 0.0698(12) Uani 1 1 d . . .
C12 C -1.0458(11) 0.3570(3) 0.5397(3) 0.0883(16) Uani 1 1 d . . .
H12 H -1.1087 0.3379 0.5727 0.106 Uiso 1 1 calc R . .
C13 C -1.1195(13) 0.4102(3) 0.5240(3) 0.105(2) Uani 1 1 d . . .
H13 H -1.2350 0.4285 0.5465 0.126 Uiso 1 1 calc R . .
C14 C -1.0268(13) 0.4401(3) 0.4737(3) 0.100(2) Uani 1 1 d . . .
H14 H -1.0864 0.4772 0.4637 0.120 Uiso 1 1 calc R . .
C15 C -0.7876(8) 0.3635(2) 0.4560(2) 0.0628(11) Uani 1 1 d . . .
C16 C -0.1100(8) 0.3911(2) 0.0238(2) 0.0614(11) Uani 1 1 d . . .
C17 C -0.2560(9) 0.3941(2) -0.0223(2) 0.0626(10) Uani 1 1 d . . .
C18 C -0.4366(9) 0.3986(2) -0.0757(2) 0.0620(11) Uani 1 1 d . . .
C19 C -0.5815(10) 0.4480(2) -0.0855(2) 0.0742(13) Uani 1 1 d . . .
H19 H -0.5603 0.4786 -0.0573 0.089 Uiso 1 1 calc R . .
C20 C -0.7569(11) 0.4530(2) -0.1360(3) 0.0756(13) Uani 1 1 d . . .
H20 H -0.8506 0.4867 -0.1419 0.091 Uiso 1 1 calc R . .
C21 C -0.7923(8) 0.40701(19) -0.1781(2) 0.0594(10) Uani 1 1 d . . .
C22 C -0.6508(11) 0.3574(2) -0.1685(3) 0.0785(14) Uani 1 1 d . . .
H22 H -0.6728 0.3266 -0.1964 0.094 Uiso 1 1 calc R . .
C23 C -0.4761(12) 0.3531(2) -0.1176(3) 0.0820(15) Uani 1 1 d . . .
H23 H -0.3839 0.3192 -0.1114 0.098 Uiso 1 1 calc R . .
C24 C -1.0303(15) 0.4648(3) -0.2594(3) 0.100(2) Uani 1 1 d . . .
H24 H -0.9522 0.5002 -0.2501 0.121 Uiso 1 1 calc R . .
C25 C -1.2196(16) 0.4569(4) -0.3035(4) 0.119(3) Uani 1 1 d . . .
H25 H -1.2938 0.4857 -0.3291 0.143 Uiso 1 1 calc R . .
C26 C -1.2863(11) 0.3979(3) -0.3043(3) 0.0873(16) Uani 1 1 d . . .
C27 C -1.4647(13) 0.3604(5) -0.3359(3) 0.108(2) Uani 1 1 d . . .
H27 H -1.5839 0.3753 -0.3654 0.129 Uiso 1 1 calc R . .
C28 C -1.4600(13) 0.3031(5) -0.3229(3) 0.111(3) Uani 1 1 d . . .
H28 H -1.5748 0.2783 -0.3438 0.133 Uiso 1 1 calc R . .
C29 C -1.2831(14) 0.2811(3) -0.2782(3) 0.103(2) Uani 1 1 d . . .
H29 H -1.2797 0.2411 -0.2716 0.123 Uiso 1 1 calc R . .
C30 C -1.1240(9) 0.3693(3) -0.2587(2) 0.0682(12) Uani 1 1 d . . .
C31 C 0.3133(9) 0.3214(2) 0.0825(3) 0.0747(13) Uani 1 1 d . . .
H31C H 0.2106 0.2873 0.0790 0.112 Uiso 1 1 calc R . .
H31B H 0.4322 0.3177 0.1181 0.112 Uiso 1 1 calc R . .
H31A H 0.3980 0.3254 0.0457 0.112 Uiso 1 1 calc R . .
C32 C 0.3000(11) 0.4546(2) 0.0990(3) 0.0817(15) Uani 1 1 d . . .
H32C H 0.1913 0.4869 0.1036 0.123 Uiso 1 1 calc R . .
H32B H 0.3852 0.4600 0.0624 0.123 Uiso 1 1 calc R . .
H32A H 0.4184 0.4521 0.1348 0.123 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
Si1 C16 1.827(5) . ?
Si1 C1 1.832(5) . ?
Si1 C32 1.848(5) . ?
Si1 C31 1.860(5) . ?
N1 C15 1.393(6) . ?
N1 C9 1.408(6) . ?
N1 C6 1.424(5) . ?
N2 C15 1.323(7) . ?
N2 C14 1.335(7) . ?
N3 C24 1.375(7) . ?
N3 C21 1.412(6) . ?
N3 C30 1.415(7) . ?
N4 C30 1.305(7) . ?
N4 C29 1.351(8) . ?
C1 C2 1.213(7) . ?
C2 C3 1.438(6) . ?
C3 C8A 1.336(13) . ?
C3 C4A 1.350(12) . ?
C3 C4 1.405(13) . ?
C3 C8 1.493(11) . ?
C4 C4A 1.012(16) . ?
C4 C5 1.425(15) . ?
C4 C5A 1.756(17) . ?
C5 C5A 1.014(17) . ?
C5 C6 1.417(12) . ?
C5 C4A 1.696(17) . ?
C6 C7A 1.341(12) . ?
C6 C7 1.387(10) . ?
C6 C5A 1.390(11) . ?
C7 C7A 0.995(14) . ?
C7 C8 1.394(13) . ?
C7 C8A 1.794(16) . ?
C8 C8A 1.041(16) . ?
C8 C7A 1.653(15) . ?
C7A C8A 1.391(16) . ?
C4A C5A 1.372(15) . ?
C9 C10 1.344(7) . ?
C10 C11 1.423(8) . ?
C11 C12 1.379(8) . ?
C11 C15 1.436(7) . ?
C12 C13 1.320(10) . ?
C13 C14 1.418(10) . ?
C16 C17 1.214(7) . ?
C17 C18 1.446(6) . ?
C18 C23 1.385(7) . ?
C18 C19 1.386(7) . ?
C19 C20 1.385(7) . ?
C20 C21 1.395(7) . ?
C21 C22 1.380(7) . ?
C22 C23 1.387(8) . ?
C24 C25 1.346(9) . ?
C25 C26 1.403(10) . ?
C26 C30 1.419(8) . ?
C26 C27 1.423(10) . ?
C27 C28 1.344(12) . ?
C28 C29 1.391(12) . ?
