#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000134.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_4000134
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010929y
_journal_year                    2002
_chemical_formula_moiety         'C24 H21 N O6 '
_chemical_formula_sum            'C24 H21 N O6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.006(4)
_cell_angle_beta                 91.049(3)
_cell_angle_gamma                103.99(1)
_cell_length_a                   8.2076(8)
_cell_length_b                   8.8702(8)
_cell_length_c                   15.687(2)
_cell_measurement_reflns_used    1590
_cell_measurement_theta_max      19.980
_cell_measurement_theta_min      4.076
_cell_volume                     1081.1(2)
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_number            3267
_diffrn_reflns_theta_max         19.95
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+0.2296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                1371
_reflns_number_total             1974
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C24 H21 N O6 '
_cod_database_code               4000134
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-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_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
O1 O 0.8327(5) 1.0373(5) 0.4186(3) 0.101(1) Uani 1 1 d . . .
O2 O 0.8051(3) 0.7760(4) 0.3983(2) 0.072(1) Uani 1 1 d . . .
O3 O 0.2041(4) 0.3398(5) 0.1039(2) 0.102(1) Uani 1 1 d . . .
O4 O 0.3738(3) 0.5714(4) 0.0950(2) 0.069(1) Uani 1 1 d . . .
O5 O 0.3456(5) 0.2863(5) 0.3248(2) 0.099(1) Uani 1 1 d . . .
O6 O 0.6103(4) 0.4293(4) 0.3585(2) 0.072(1) Uani 1 1 d . . .
N1 N 0.6432(4) 0.6367(4) 0.2267(2) 0.047(1) Uani 1 1 d . . .
C1 C 0.7757(5) 0.7631(5) 0.2105(4) 0.050(1) Uani 1 1 d . . .
C2 C 0.8613(5) 0.8889(6) 0.2771(4) 0.057(1) Uani 1 1 d . . .
C3 C 0.9881(6) 1.0093(6) 0.2565(4) 0.070(2) Uani 1 1 d . . .
H3 H 1.0422 1.0962 0.3002 0.084 Uiso 1 1 calc R . .
C4 C 1.0341(6) 1.0001(7) 0.1714(5) 0.080(2) Uani 1 1 d . . .
H4 H 1.1233 1.0774 0.1589 0.096 Uiso 1 1 calc R . .
C5 C 0.9482(6) 0.8770(8) 0.1054(4) 0.075(2) Uani 1 1 d . . .
H5 H 0.9773 0.8720 0.0480 0.090 Uiso 1 1 calc R . .
C6 C 0.8181(5) 0.7604(6) 0.1253(3) 0.061(1) Uani 1 1 d . . .
H6 H 0.7579 0.6787 0.0805 0.074 Uiso 1 1 calc R . .
C7 C 0.8307(5) 0.9106(8) 0.3710(4) 0.065(1) Uani 1 1 d . . .
C8 C 0.7606(7) 0.7833(7) 0.4886(4) 0.108(2) Uani 1 1 d . . .
H8A H 0.8441 0.8649 0.5271 0.162 Uiso 1 1 calc R . .
H8B H 0.7554 0.6824 0.5033 0.162 Uiso 1 1 calc R . .
H8C H 0.6528 0.8072 0.4949 0.162 Uiso 1 1 calc R . .
C9 C 0.6397(6) 0.4807(6) 0.1805(3) 0.052(1) Uani 1 1 d . . .
C10 C 0.4975(6) 0.3771(6) 0.1307(3) 0.055(1) Uani 1 1 d . . .
C11 C 0.5007(8) 0.2209(7) 0.0960(3) 0.082(2) Uani 1 1 d . . .
H11 H 0.4040 0.1499 0.0665 0.098 Uiso 1 1 calc R . .
C12 C 0.644(1) 0.1683(7) 0.1044(4) 0.093(2) Uani 1 1 d . . .
H12 H 0.6446 0.0632 0.0808 0.112 Uiso 1 1 calc R . .
C13 C 0.7866(7) 0.2750(8) 0.1487(4) 0.084(2) Uani 1 1 d . . .
H13 H 0.8854 0.2421 0.1523 0.100 Uiso 1 1 calc R . .
C14 C 0.7856(6) 0.4280(7) 0.1873(3) 0.068(1) Uani 1 1 d . . .
H14 H 0.8821 0.4970 0.2182 0.081 Uiso 1 1 calc R . .
C15 C 0.3448(7) 0.4254(7) 0.1099(3) 0.065(1) Uani 1 1 d . . .
C16 C 0.2279(6) 0.6301(7) 0.0802(3) 0.092(2) Uani 1 1 d . . .
H16A H 0.1725 0.5755 0.0240 0.138 Uiso 1 1 calc R . .
H16B H 0.2630 0.7423 0.0822 0.138 Uiso 1 1 calc R . .
H16C H 0.1515 0.6115 0.1247 0.138 Uiso 1 1 calc R . .
C17 C 0.5084(5) 0.6688(6) 0.2756(3) 0.050(1) Uani 1 1 d . . .
C18 C 0.4137(5) 0.5612(6) 0.3211(3) 0.057(1) Uani 1 1 d . . .
C19 C 0.2753(6) 0.5979(8) 0.3624(3) 0.083(2) Uani 1 1 d . . .
H19 H 0.2090 0.5244 0.3901 0.099 Uiso 1 1 calc R . .
C20 C 0.2338(7) 0.7381(9) 0.3635(4) 0.096(2) Uani 1 1 d . . .
H20 H 0.1411 0.7599 0.3921 0.115 Uiso 1 1 calc R . .
C21 C 0.3287(7) 0.8454(7) 0.3227(4) 0.085(2) Uani 1 1 d . . .
H21 H 0.3029 0.9426 0.3251 0.101 Uiso 1 1 calc R . .
C22 C 0.4633(5) 0.8123(6) 0.2774(3) 0.064(1) Uani 1 1 d . . .
H22 H 0.5245 0.8856 0.2480 0.077 Uiso 1 1 calc R . .
C23 C 0.4519(7) 0.4095(7) 0.3323(3) 0.063(1) Uani 1 1 d . . .
C24 C 0.6616(6) 0.2894(6) 0.3723(4) 0.093(2) Uani 1 1 d . . .
H24A H 0.6111 0.2572 0.4225 0.140 Uiso 1 1 calc R . .
H24B H 0.7819 0.3146 0.3818 0.140 Uiso 1 1 calc R . .
H24C H 0.6255 0.2041 0.3218 0.140 Uiso 1 1 calc R . .
