#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/01/2100130.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_2100130
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              569
_journal_page_last               576
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C23 H27 N7 O3'
_chemical_formula_sum            'C23 H27 N7 O3'
_chemical_formula_weight         449.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 122.6890(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.9318(5)
_cell_length_b                   5.02500(10)
_cell_length_c                   30.4072(6)
_cell_measurement_temperature    150
_cell_volume                     4363.47(14)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.369
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2100130
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'
'-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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O2 0.21768(5) 0.4859(3) 0.45745(5) 0.0311(3) Uani d . 1 . . O
O1 0.09733(5) -0.0462(3) 0.43246(6) 0.0377(4) Uani d . 1 . . O
O3 0.30841(5) 1.6053(3) 0.66333(5) 0.0332(4) Uani d . 1 . . O
N1 0.15651(5) 0.2279(3) 0.44446(6) 0.0261(4) Uani d . 1 . . N
N3 0.12327(5) 0.2690(3) 0.49559(6) 0.0262(4) Uani d . 1 B . N
N7 0.21244(5) 0.7482(3) 0.54642(6) 0.0239(4) Uani d . 1 . . N
N9 0.19539(5) 0.9822(3) 0.65061(6) 0.0252(4) Uani d . 1 . . N
N10 0.21822(5) 1.1731(3) 0.68804(6) 0.0263(4) Uani d . 1 . . N
N11 0.27561(5) 1.4953(3) 0.70902(6) 0.0241(4) Uani d . 1 . . N
N8 0.15720(5) 0.6167(3) 0.56112(6) 0.0247(4) Uani d . 1 . . N
C2 0.12398(6) 0.1381(4) 0.45606(8) 0.0277(5) Uani d . 1 . . C
C4 0.15463(6) 0.4707(4) 0.52213(7) 0.0229(4) Uani d . 1 . . C
C5 0.18763(6) 0.5440(4) 0.51184(7) 0.0227(4) Uani d . 1 . . C
C6 0.19030(6) 0.4276(4) 0.47083(7) 0.0245(4) Uani d . 1 . . C
C9 0.19317(6) 0.7832(4) 0.57529(7) 0.0233(4) Uani d . 1 . . C
C10 0.15328(8) 0.1125(5) 0.39793(8) 0.0325(5) Uani d D 1 . . C
C11 0.12726(7) 0.2956(5) 0.35092(8) 0.0422(6) Uani d D 1 . . C
H111 0.1446 0.4606 0.3586 0.051 Uiso calc R 1 . . H
H112 0.1262 0.2130 0.3215 0.051 Uiso calc R 1 . . H
C12 0.07761(8) 0.3595(7) 0.33532(10) 0.0646(8) Uani d D 1 . . C
H121 0.0783 0.4514 0.3634 0.077 Uiso calc R 1 . . H
H122 0.0602 0.1973 0.3279 0.077 Uiso calc R 1 . . H
H123 0.0629 0.4703 0.3048 0.077 Uiso calc R 1 . . H
C13 0.08783(8) 0.1938(5) 0.50687(11) 0.0397(6) Uani d D 1 . . C
C16 0.21038(6) 0.9760(4) 0.61723(7) 0.0226(4) Uani d . 1 . . C
C17 0.24361(6) 1.1739(4) 0.63270(7) 0.0236(4) Uani d . 1 . . C
C18 0.24703(6) 1.2883(4) 0.67640(7) 0.0226(4) Uani d . 1 . . C
C19 0.16081(7) 0.8181(4) 0.65247(8) 0.0337(5) Uani d . 1 . . C
H191 0.1306 0.8454 0.6212 0.040 Uiso calc R 1 . . H
H192 0.1598 0.8670 0.6823 0.040 Uiso calc R 1 . . H
H193 0.1694 0.6340 0.6551 0.040 Uiso calc R 1 . . H
C20 0.30536(6) 1.6407(4) 0.70097(7) 0.0249(4) Uani d . 1 . . C
C21 0.33458(7) 1.8461(4) 0.74237(8) 0.0277(5) Uani d . 1 A . C
C22 0.38633(7) 1.7797(4) 0.77385(8) 0.0273(5) Uani d . 1 . . C
C23 0.40743(14) 1.7748(8) 0.82923(16) 0.0320(9) Uani d P 0.50 A 1 C
H23 0.3898 1.8087 0.8437 0.038 Uiso calc PR 0.50 A 1 H
C25 0.4815(9) 1.667(5) 0.8396(7) 0.039(3) Uani d PD 0.50 A 1 C
H25 0.5132 1.6248 0.8607 0.046 Uiso calc PR 0.50 A 1 H
C26 0.45911(17) 1.6809(9) 0.7852(2) 0.0340(10) Uani d PD 0.50 A 1 C
H26 0.4764 1.6534 0.7701 0.041 Uiso calc PR 0.50 A 1 H
C27 0.41180(14) 1.7346(8) 0.75363(16) 0.0307(9) Uani d P 0.50 A 1 C
H27 0.3976 1.7392 0.7176 0.037 Uiso calc PR 0.50 A 1 H
C24 0.45491(15) 1.7182(9) 0.86075(17) 0.0397(11) Uani d PD 0.50 A 1 C
H24 0.4692 1.7145 0.8968 0.048 Uiso calc PR 0.50 A 1 H
C26A 0.45138(15) 1.4624(9) 0.80909(17) 0.0388(11) Uani d P 0.50 A 2 C
H26A 0.4623 1.2880 0.8159 0.047 Uiso calc PR 0.50 A 2 H
C25A 0.4823(9) 1.677(5) 0.8255(6) 0.047(3) Uani d P 0.50 A 2 C
H25A 0.5143 1.6445 0.8432 0.056 Uiso calc PR 0.50 A 2 H
C27A 0.40422(14) 1.5179(8) 0.78242(16) 0.0315(9) Uani d P 0.50 A 2 C
H27A 0.3832 1.3767 0.7694 0.038 Uiso calc PR 0.50 A 2 H
C23A 0.41967(14) 1.9809(9) 0.78988(18) 0.0370(10) Uani d P 0.50 A 2 C
H23A 0.4096 2.1566 0.7824 0.044 Uiso calc PR 0.50 A 2 H
C24A 0.46720(16) 1.9293(10) 0.8164(2) 0.0499(13) Uani d P 0.50 A 2 C
H24A 0.4885 2.0690 0.8279 0.060 Uiso calc PR 0.50 A 2 H
C14A 0.0499(3) 0.3690(19) 0.4905(5) 0.094(3) Uani d PDU 0.475(6) B 3 C
H141 0.0278 0.2701 0.4951 0.112 Uiso calc PR 0.475(6) B 3 H
H142 0.0621 0.5084 0.5167 0.112 Uiso calc PR 0.475(6) B 3 H
C15A 0.0265(3) 0.482(2) 0.4499(5) 0.141(6) Uani d PD 0.475(6) B 3 C
H151 0.0127 0.3541 0.4220 0.169 Uiso calc PR 0.475(6) B 3 H
H152 0.0457 0.6026 0.4450 0.169 Uiso calc PR 0.475(6) B 3 H
H153 0.0022 0.5792 0.4500 0.169 Uiso calc PR 0.475(6) B 3 H
C14 0.03861(18) 0.3097(15) 0.4604(2) 0.051(2) Uani d PDU 0.525(6) B 4 C
H143 0.0401 0.5026 0.4618 0.061 Uiso calc PR 0.525(6) B 4 H
H144 0.0340 0.2554 0.4273 0.061 Uiso calc PR 0.525(6) B 4 H
C15 -0.00150(16) 0.2248(11) 0.4619(2) 0.0575(17) Uani d PDU 0.525(6) B 4 C
H154 -0.0279 0.3360 0.4393 0.069 Uiso calc PR 0.525(6) B 4 H
H155 0.0057 0.2390 0.4970 0.069 Uiso calc PR 0.525(6) B 4 H
H156 -0.0089 0.0433 0.4505 0.069 Uiso calc PR 0.525(6) B 4 H
H1 0.2606(7) 1.221(4) 0.6184(7) 0.029(5) Uiso d . 1 . . H
H2 0.0818(8) 0.002(5) 0.5002(9) 0.045(7) Uiso d . 1 . . H
H6 0.2393(9) 0.844(5) 0.5497(9) 0.058(7) Uiso d . 1 . . H
H7 0.2735(7) 1.540(5) 0.7369(9) 0.040(6) Uiso d . 1 . . H
H8 0.1371(7) -0.056(5) 0.3914(8) 0.035(6) Uiso d . 1 . . H
H9 0.1866(7) 0.085(4) 0.4081(7) 0.026(5) Uiso d . 1 . . H
H11 0.3230(7) 1.870(4) 0.7652(8) 0.031(5) Uiso d . 1 . . H
H20 0.3314(8) 2.004(5) 0.7238(9) 0.045(7) Uiso d . 1 . . H
H131 0.1041(9) 0.226(5) 0.5462(10) 0.059(8) Uiso d . 1 . . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O2 C6 . 1.234(2) ?
O1 C2 . 1.220(2) ?
O3 C20 . 1.217(2) ?
N1 C2 . 1.402(2) ?
N1 C6 . 1.404(2) ?
N1 C10 . 1.477(3) ?
N3 C4 . 1.373(2) ?
N3 C2 . 1.382(3) ?
N3 C13 . 1.467(3) ?
N7 C9 . 1.360(2) ?
N7 C5 . 1.383(2) ?
N7 H6 . 0.99(3) ?
N9 C16 . 1.359(2) ?
N9 N10 . 1.365(2) ?
N9 C19 . 1.460(2) ?
N10 C18 . 1.338(2) ?
N11 C20 . 1.371(2) ?
N11 C18 . 1.403(3) ?
N11 H7 . 0.91(2) ?
N8 C9 . 1.344(2) ?
N8 C4 . 1.356(2) ?
C4 C5 . 1.366(3) ?
C5 C6 . 1.424(3) ?
C9 C16 . 1.450(3) ?
C10 C11 . 1.519(3) ?
C10 H8 . 0.97(2) ?
C10 H9 . 1.007(19) ?
C11 C12 . 1.517(3) ?
C11 H111 . 0.9700 ?
C11 H112 . 0.9700 ?
C12 H121 . 0.9600 ?
C12 H122 . 0.9600 ?
C12 H123 . 0.9600 ?
C13 C14A . 1.409(7) ?
C13 C14 . 1.605(7) ?
C13 H2 . 0.99(3) ?
C13 H131 . 1.02(3) ?
C16 C17 . 1.382(3) ?
C17 C18 . 1.394(3) ?
C17 H1 . 0.92(2) ?
C19 H191 . 0.9600 ?
C19 H192 . 0.9600 ?
C19 H193 . 0.9600 ?
C20 C21 . 1.512(3) ?
C21 C22 . 1.515(3) ?
C21 H11 . 0.97(2) ?
C21 H20 . 0.94(3) ?
C22 C27 . 1.323(4) ?
C22 C23A . 1.394(5) ?
C22 C27A . 1.413(5) ?
C22 C23 . 1.431(4) ?
C23 C24 . 1.388(6) ?
C23 H23 . 0.9300 ?
C25 C24 . 1.388(16) ?
C25 C26 . 1.398(15) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.381(6) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C24 H24 . 0.9300 ?
C26A C27A . 1.376(6) ?
C26A C25A . 1.40(3) ?
C26A H26A . 0.9300 ?
C25A C24A . 1.34(3) ?
C25A H25A . 0.9300 ?
C27A H27A . 0.9300 ?
C23A C24A . 1.383(6) ?
C23A H23A . 0.9300 ?
C24A H24A . 0.9300 ?
C14A C15A . 1.189(10) ?
C14A H141 . 0.9700 ?
C14A H142 . 0.9700 ?
C15A H151 . 0.9600 ?
C15A H152 . 0.9600 ?
C15A H153 . 0.9600 ?
C14 C15 . 1.450(7) ?
C14 H143 . 0.9700 ?
C14 H144 . 0.9700 ?
C15 H154 . 0.9600 ?
C15 H155 . 0.9600 ?
C15 H156 . 0.9600 ?
