# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_difuroxan_0am
_database_code_depnum_ccdc_archive 'CCDC 1520634'
_audit_update_record             
;
2016-12-04 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C20 H14 N4 O4'
_chemical_formula_moiety         'C20 H14 N4 O4'
_chemical_formula_weight         374.35
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   4.673(4)
_cell_length_b                   7.018(6)
_cell_length_c                   13.709(12)
_cell_angle_alpha                77.037(11)
_cell_angle_beta                 86.712(11)
_cell_angle_gamma                86.883(12)
_cell_volume                     437.0(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1470
_cell_measurement_theta_min      2.981
_cell_measurement_theta_max      28.722
_cell_measurement_temperature    90
#------------------------------------------------------------------------------
_exptl_crystal_description       NONE
_exptl_crystal_colour            NONE
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             194.00
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      90
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            2482
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1914
_reflns_number_gt                1664
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1345
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1911
_refine_ls_number_parameters     127
_refine_ls_goodness_of_fit_ref   0.684
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1191P)²+0.5214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.2486(3) 0.43915(14) 0.60527(7) 0.0210(3) Uani 1.0 2 d . . .
O2 O 0.4823(3) 0.28211(14) 0.74504(8) 0.0247(3) Uani 1.0 2 d . . .
N1 N 0.4524(3) 0.43709(17) 0.68217(9) 0.0178(3) Uani 1.0 2 d . . .
N12 N 0.2457(3) 0.62041(17) 0.54276(9) 0.0211(3) Uani 1.0 2 d . . .
C1 C 0.7616(3) 0.66839(19) 0.73242(10) 0.0149(3) Uani 1.0 2 d . . .
C2 C 0.5597(3) 0.61441(19) 0.66594(10) 0.0155(3) Uani 1.0 2 d . . .
C3 C 1.0805(3) 0.5841(2) 0.87045(10) 0.0193(3) Uani 1.0 2 d . . .
C4 C 1.0035(3) 0.9199(2) 0.78784(11) 0.0199(4) Uani 1.0 2 d . . .
C5 C 1.1354(3) 0.7808(2) 0.86309(10) 0.0186(3) Uani 1.0 2 d . . .
C6 C 0.8965(3) 0.5275(2) 0.80716(10) 0.0178(3) Uani 1.0 2 d . . .
C7 C 0.8193(3) 0.86583(19) 0.72354(10) 0.0183(3) Uani 1.0 2 d . . .
C8 C 0.4285(3) 0.7241(2) 0.57733(10) 0.0169(3) Uani 1.0 2 d . . .
C9 C 0.4790(3) 0.9190(2) 0.52386(10) 0.0191(3) Uani 1.0 2 d . . .
C10 C 1.3268(4) 0.8413(3) 0.93503(11) 0.0247(4) Uani 1.0 2 d . . .
H3 H 1.1694 0.4888 0.9190 0.0232 Uiso 1.0 2 calc R . .
H4 H 1.0396 1.0514 0.7806 0.0239 Uiso 1.0 2 calc R . .
H6 H 0.8623 0.3956 0.8142 0.0214 Uiso 1.0 2 calc R . .
H7 H 0.7336 0.9614 0.6743 0.0219 Uiso 1.0 2 calc R . .
H10A H 1.2243 0.8346 0.9983 0.0297 Uiso 1.0 2 calc R . .
H10B H 1.3835 0.9729 0.9082 0.0297 Uiso 1.0 2 calc R . .
H10C H 1.4943 0.7549 0.9442 0.0297 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 N1 1.4578(19) yes . .
O1 N12 1.3650(17) yes . .
O2 N1 1.2338(16) yes . .
N1 C2 1.334(2) yes . .
N12 C8 1.324(3) yes . .
C1 C2 1.469(3) yes . .
C1 C6 1.4060(19) yes . .
C1 C7 1.403(3) yes . .
C2 C8 1.435(2) yes . .
C3 C5 1.398(3) yes . .
C3 C6 1.388(3) yes . .
C4 C5 1.397(2) yes . .
C4 C7 1.391(3) yes . .
C5 C10 1.511(3) yes . .
C8 C9 1.425(3) yes . .
C9 C9 1.197(2) yes . 2_676

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 O1 N12 107.93(11) yes . . .
O1 N1 O2 116.29(12) yes . . .
O1 N1 C2 108.03(11) yes . . .
O2 N1 C2 135.66(14) yes . . .
O1 N12 C8 106.72(12) yes . . .
C2 C1 C6 121.84(14) yes . . .
C2 C1 C7 119.84(12) yes . . .
C6 C1 C7 118.31(14) yes . . .
N1 C2 C1 122.94(12) yes . . .
N1 C2 C8 105.01(13) yes . . .
C1 C2 C8 132.03(13) yes . . .
C5 C3 C6 121.69(13) yes . . .
C5 C4 C7 121.44(14) yes . . .
C3 C5 C4 117.67(15) yes . . .
C3 C5 C10 121.21(12) yes . . .
C4 C5 C10 121.11(15) yes . . .
C1 C6 C3 120.32(14) yes . . .
C1 C7 C4 120.55(12) yes . . .
N12 C8 C2 112.29(13) yes . . .
N12 C8 C9 119.16(13) yes . . .
C2 C8 C9 128.51(14) yes . . .
C8 C9 C9 177.92(17) yes . . 2_676



#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SE_0ama
_database_code_depnum_ccdc_archive 'CCDC 1521390'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H15 N5 O2'
_chemical_formula_moiety         'C18 H15 N5 O2'
_chemical_formula_weight         333.35
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.050(16)
_cell_length_b                   15.17(2)
_cell_length_c                   18.83(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.198(18)
_cell_volume                     3156(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    255
_cell_measurement_theta_min      2.163
_cell_measurement_theta_max      14.909
_cell_measurement_temperature    90
#------------------------------------------------------------------------------
_exptl_crystal_description       NONE
_exptl_crystal_colour            NONE
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392.00
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      90
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            18368
_diffrn_reflns_av_R_equivalents  0.2018
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13994
_reflns_number_gt                2680
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1137
_refine_ls_wR_factor_ref         0.2802
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13973
_refine_ls_number_parameters     901
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0258P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.008
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 -0.3700(6) 0.9368(5) 0.8307(4) 0.033(2) Uani 1.0 2 d . . .
O2 O -0.0104(6) 1.3897(5) 0.7503(4) 0.031(2) Uani 1.0 2 d . . .
O3 O -0.5125(6) 1.1114(5) 0.7511(4) 0.0290(19) Uani 1.0 2 d . . .
O4 O -0.5089(6) 0.8889(5) 0.7492(4) 0.031(2) Uani 1.0 2 d . . .
O5 O 0.1279(6) 1.4356(5) 0.6687(4) 0.0301(19) Uani 1.0 2 d . . .
O6 O -0.0091(6) 0.6119(5) 0.7490(4) 0.0265(19) Uani 1.0 2 d . . .
O8 O -0.3729(6) 1.0636(5) 0.6694(4) 0.0320(19) Uani 1.0 2 d . . .
O83 O 0.1280(6) 0.5637(5) 0.8302(4) 0.0329(19) Uani 1.0 2 d . . .
N3 N 0.1048(7) 1.2137(6) 0.9927(5) 0.025(3) Uani 1.0 2 d . . .
N4 N -0.2763(7) 1.3029(6) 0.9697(5) 0.026(3) Uani 1.0 2 d . . .
N5 N 0.1155(7) 0.6007(6) 0.7741(5) 0.025(3) Uani 1.0 2 d . . .
N6 N 0.2241(7) 1.1963(6) 0.9710(5) 0.025(3) Uani 1.0 2 d . . .
N7 N -0.5074(7) 0.8457(6) 0.6851(5) 0.022(2) Uani 1.0 2 d . . .
N8 N -0.2764(7) 0.6980(6) 0.5294(5) 0.025(3) Uani 1.0 2 d . . .
N9 N -0.3917(8) 0.7113(6) 0.5085(5) 0.030(3) Uani 1.0 2 d . . .
N10 N -0.3861(8) 0.8993(6) 0.7739(5) 0.030(3) Uani 1.0 2 d . . .
N11 N -0.5098(7) 1.1547(6) 0.8146(5) 0.024(3) Uani 1.0 2 d . . .
N12 N 0.0581(7) 0.7352(6) 0.5551(5) 0.029(3) Uani 1.0 2 d . . .
N13 N -0.3932(9) 1.1667(7) 0.8298(6) 0.048(3) Uani 1.0 2 d . . .
N16 N -0.4432(7) 1.2352(6) 0.9441(5) 0.027(3) Uani 1.0 2 d . . .
N17 N 0.2233(7) 0.8029(6) 0.5297(5) 0.028(3) Uani 1.0 2 d . . .
N18 N 0.0583(7) 1.2654(6) 0.9431(5) 0.032(3) Uani 1.0 2 d . . .
N75 N -0.0068(7) 1.3456(6) 0.8157(5) 0.031(3) Uani 1.0 2 d . . .
N76 N 0.1143(7) 1.4001(6) 0.7257(5) 0.025(3) Uani 1.0 2 d . . .
N77 N -0.3868(7) 1.1016(6) 0.7276(5) 0.033(3) Uani 1.0 2 d . . .
N79 N -0.0074(7) 0.6543(6) 0.6851(5) 0.026(3) Uani 1.0 2 d . . .
N80 N -0.4426(7) 0.7642(6) 0.5551(5) 0.028(3) Uani 1.0 2 d . . .
N81 N 0.1086(8) 0.7877(6) 0.5087(5) 0.031(3) Uani 1.0 2 d . . .
N82 N -0.3928(7) 1.2871(6) 0.9923(5) 0.029(3) Uani 1.0 2 d . . .
C1 C 0.0701(9) 0.8792(7) 0.7377(6) 0.017(3) Uani 1.0 2 d . . .
C2 C -0.2531(9) 0.7391(7) 0.5905(6) 0.026(3) Uani 1.0 2 d . . .
C3 C -0.3130(8) 1.1352(7) 0.7758(6) 0.018(3) Uani 1.0 2 d . . .
C4 C 0.2058(8) 0.8821(7) 0.7431(6) 0.030(3) Uani 1.0 2 d . . .
C6 C 0.3834(9) 0.5961(7) 0.6743(6) 0.027(3) Uani 1.0 2 d . . .
C7 C -0.1173(9) 1.0954(7) 0.8251(6) 0.027(3) Uani 1.0 2 d . . .
C9 C -0.2548(9) 1.2612(7) 0.9097(6) 0.024(3) Uani 1.0 2 d . . .
C11 C 0.1761(9) 0.9971(7) 0.9981(6) 0.029(3) Uani 1.0 2 d . . .
C12 C -0.1161(8) 0.9049(7) 0.6738(6) 0.029(3) Uani 1.0 2 d . . .
C13 C -0.3140(9) 0.8637(7) 0.7251(5) 0.019(3) Uani 1.0 2 d . . .
C14 C 0.5695(9) 1.3777(7) 0.7616(6) 0.021(3) Uani 1.0 2 d . . .
C15 C 0.1858(9) 0.6355(7) 0.7238(6) 0.025(3) Uani 1.0 2 d . . .
C17 C -0.1224(10) 1.1614(6) 0.7105(6) 0.027(3) Uani 1.0 2 d . . .
C18 C 0.5107(9) 0.5903(7) 0.6780(6) 0.029(3) Uani 1.0 2 d . . .
C19 C 0.5697(10) 0.6208(7) 0.7386(7) 0.029(3) Uani 1.0 2 d . . .
C20 C 0.1385(9) 0.7183(7) 0.6083(6) 0.022(3) Uani 1.0 2 d . . .
C21 C 0.3166(9) 0.6303(7) 0.7303(6) 0.023(3) Uani 1.0 2 d . . .
C22 C 0.0714(9) 1.1207(7) 0.7610(6) 0.022(3) Uani 1.0 2 d . . .
C23 C 0.5080(9) 1.4080(7) 0.8195(6) 0.030(3) Uani 1.0 2 d . . .
C24 C -0.2168(9) 0.5433(7) 0.5163(6) 0.020(3) Uani 1.0 2 d . . .
C25 C 0.2988(9) 1.1357(7) 1.0108(6) 0.027(3) Uani 1.0 2 d . . .
C26 C 0.3175(9) 1.3692(7) 0.7692(6) 0.021(3) Uani 1.0 2 d . . .
C27 C 0.2461(9) 1.2391(7) 0.9095(6) 0.028(3) Uani 1.0 2 d . . .
C28 C 0.1843(9) 1.3641(7) 0.7754(6) 0.024(3) Uani 1.0 2 d . . .
C29 C 0.0033(9) 0.8428(7) 0.7935(6) 0.027(3) Uani 1.0 2 d . . .
C30 C 0.0096(8) 0.9087(7) 0.6801(6) 0.027(3) Uani 1.0 2 d . . .
C31 C 0.0096(9) 1.0898(7) 0.8199(6) 0.035(3) Uani 1.0 2 d . . .
C32 C 0.3779(9) 1.3377(7) 0.7095(6) 0.027(3) Uani 1.0 2 d . . .
C33 C -0.2522(10) 0.3728(8) 0.5660(6) 0.034(3) Uani 1.0 2 d . . .
C34 C 0.2490(9) 0.8734(7) 0.9343(6) 0.030(3) Uani 1.0 2 d . . .
C35 C 0.1404(9) 1.2825(7) 0.8934(6) 0.023(3) Uani 1.0 2 d . . .
C36 C 0.2848(9) 0.9570(7) 0.5164(6) 0.024(3) Uani 1.0 2 d . . .
C37 C -0.3602(9) 0.7821(7) 0.6075(6) 0.025(3) Uani 1.0 2 d . . .
C38 C 0.2825(9) 1.0438(7) 0.9838(6) 0.023(3) Uani 1.0 2 d . . .
C39 C -0.1279(9) 1.4957(8) 0.9444(6) 0.028(3) Uani 1.0 2 d . . .
C40 C 0.2483(9) 0.7611(7) 0.5907(6) 0.026(3) Uani 1.0 2 d . . .
C41 C -0.1825(9) 0.8704(7) 0.7309(6) 0.022(3) Uani 1.0 2 d . . .
C42 C -0.2156(9) 1.4564(7) 0.9840(6) 0.024(3) Uani 1.0 2 d . . .
C43 C -0.1831(9) 1.1296(7) 0.7706(6) 0.025(3) Uani 1.0 2 d . . .
C44 C -0.3227(9) 0.4968(7) 0.5011(6) 0.029(3) Uani 1.0 2 d . . .
C45 C 0.2047(8) 1.1170(7) 0.7563(6) 0.029(3) Uani 1.0 2 d . . .
C46 C 0.3713(9) 1.0019(8) 0.9433(6) 0.031(3) Uani 1.0 2 d . . .
C47 C -0.2002(8) 1.3648(7) 1.0099(6) 0.028(3) Uani 1.0 2 d . . .
C48 C 0.5020(10) 0.6566(7) 0.7941(6) 0.033(3) Uani 1.0 2 d . . .
C49 C 0.1578(9) 1.0861(7) 0.5272(5) 0.025(3) Uani 1.0 2 d . . .
C50 C 0.0015(9) 1.1562(7) 0.7052(6) 0.029(3) Uani 1.0 2 d . . .
C51 C 0.7055(9) 0.6164(7) 0.7427(6) 0.036(4) Uani 1.0 2 d . . .
C52 C 0.5018(9) 1.3439(7) 0.7069(6) 0.026(3) Uani 1.0 2 d . . .
C53 C 0.7056(8) 1.3829(7) 0.7571(6) 0.036(4) Uani 1.0 2 d . . .
C54 C 0.3003(8) 0.8648(7) 0.4899(6) 0.026(3) Uani 1.0 2 d . . .
C55 C -0.1434(9) 0.4171(8) 0.5809(6) 0.034(3) Uani 1.0 2 d . . .
C56 C -0.1218(9) 0.8378(8) 0.7904(6) 0.033(3) Uani 1.0 2 d . . .
C57 C -0.2002(9) 0.6354(7) 0.4904(6) 0.033(3) Uani 1.0 2 d . . .
C58 C 0.1601(9) 0.9142(8) 0.9720(6) 0.035(3) Uani 1.0 2 d . . .
C59 C -0.3231(8) 1.5024(7) 0.9983(6) 0.027(3) Uani 1.0 2 d . . .
C60 C 0.3712(9) 0.9981(8) 0.5562(6) 0.031(3) Uani 1.0 2 d . . .
C61 C 0.3833(10) 1.4029(7) 0.8252(6) 0.036(3) Uani 1.0 2 d . . .
C62 C -0.1278(9) 0.5027(8) 0.5564(6) 0.029(3) Uani 1.0 2 d . . .
C63 C -0.3396(9) 1.5848(7) 0.9737(6) 0.028(3) Uani 1.0 2 d . . .
C64 C -0.2511(10) 1.6272(8) 0.9335(6) 0.034(3) Uani 1.0 2 d . . .
C65 C 0.2474(10) 1.1255(8) 0.5667(6) 0.036(3) Uani 1.0 2 d . . .
C66 C 0.3549(9) 0.9170(8) 0.9189(6) 0.036(3) Uani 1.0 2 d . . .
C67 C -0.3606(9) 1.2186(7) 0.8944(6) 0.027(3) Uani 1.0 2 d . . .
C68 C 0.3789(10) 0.6611(7) 0.7890(6) 0.033(3) Uani 1.0 2 d . . .
C69 C -0.3406(9) 0.4143(8) 0.5269(6) 0.034(3) Uani 1.0 2 d . . .
C70 C -0.1464(9) 1.5815(8) 0.9184(6) 0.029(3) Uani 1.0 2 d . . .
C71 C 0.1773(9) 1.0023(8) 0.5009(6) 0.034(3) Uani 1.0 2 d . . .
C72 C 0.3556(10) 1.0825(8) 0.5818(6) 0.039(4) Uani 1.0 2 d . . .
C73 C 0.1080(9) 0.6683(7) 0.6697(6) 0.026(3) Uani 1.0 2 d . . .
C74 C -0.3913(9) 0.8314(7) 0.6708(6) 0.026(3) Uani 1.0 2 d . . .
C78 C 0.1083(9) 1.3314(7) 0.8293(6) 0.025(3) Uani 1.0 2 d . . .
H2 H -0.1812 0.7390 0.6161 0.0311 Uiso 1.0 2 calc R . .
H4A H 0.2288 0.9106 0.7866 0.0356 Uiso 1.0 2 calc R . .
H4B H 0.2383 0.9144 0.7036 0.0356 Uiso 1.0 2 calc R . .
H4C H 0.2369 0.8231 0.7427 0.0356 Uiso 1.0 2 calc R . .
H6 H 0.3436 0.5767 0.6337 0.0323 Uiso 1.0 2 calc R . .
H7 H -0.1563 1.0755 0.8659 0.0329 Uiso 1.0 2 calc R . .
H9 H -0.1834 1.2609 0.8836 0.0292 Uiso 1.0 2 calc R . .
H11 H 0.1159 1.0228 1.0257 0.0349 Uiso 1.0 2 calc R . .
H12 H -0.1548 0.9246 0.6329 0.0345 Uiso 1.0 2 calc R . .
H17 H -0.1666 1.1863 0.6736 0.0327 Uiso 1.0 2 calc R . .
H18 H 0.5545 0.5666 0.6405 0.0342 Uiso 1.0 2 calc R . .
H23 H 0.5517 1.4331 0.8566 0.0354 Uiso 1.0 2 calc R . .
H25A H 0.2769 1.1380 1.0607 0.0328 Uiso 1.0 2 calc R . .
H25B H 0.3831 1.1528 1.0065 0.0328 Uiso 1.0 2 calc R . .
H27 H 0.3176 1.2392 0.8834 0.0340 Uiso 1.0 2 calc R . .
H29 H 0.0434 0.8216 0.8334 0.0330 Uiso 1.0 2 calc R . .
H30 H 0.0540 0.9326 0.6428 0.0322 Uiso 1.0 2 calc R . .
H31 H 0.0530 1.0648 0.8570 0.0414 Uiso 1.0 2 calc R . .
H32 H 0.3349 1.3129 0.6720 0.0325 Uiso 1.0 2 calc R . .
H33 H -0.2645 0.3156 0.5824 0.0403 Uiso 1.0 2 calc R . .
H34 H 0.2380 0.8157 0.9189 0.0364 Uiso 1.0 2 calc R . .
H39 H -0.0563 1.4661 0.9346 0.0334 Uiso 1.0 2 calc R . .
H40 H 0.3210 0.7604 0.6156 0.0311 Uiso 1.0 2 calc R . .
H44 H -0.3818 0.5226 0.4728 0.0344 Uiso 1.0 2 calc R . .
H45A H 0.2366 1.0912 0.7989 0.0348 Uiso 1.0 2 calc R . .
H45B H 0.2366 1.1755 0.7508 0.0348 Uiso 1.0 2 calc R . .
H45C H 0.2277 1.0817 0.7162 0.0348 Uiso 1.0 2 calc R . .
H46 H 0.4427 1.0317 0.9325 0.0368 Uiso 1.0 2 calc R . .
H47A H -0.1160 1.3478 1.0052 0.0331 Uiso 1.0 2 calc R . .
H47B H -0.2215 1.3619 1.0598 0.0331 Uiso 1.0 2 calc R . .
H48 H 0.5407 0.6775 0.8346 0.0393 Uiso 1.0 2 calc R . .
H49 H 0.0855 1.1153 0.5183 0.0305 Uiso 1.0 2 calc R . .
H50 H 0.0398 1.1763 0.6642 0.0353 Uiso 1.0 2 calc R . .
H51A H 0.7359 0.5839 0.7027 0.0437 Uiso 1.0 2 calc R . .
H51B H 0.7289 0.5875 0.7859 0.0437 Uiso 1.0 2 calc R . .
H51C H 0.7384 0.6751 0.7420 0.0437 Uiso 1.0 2 calc R . .
H52 H 0.5415 1.3242 0.6664 0.0318 Uiso 1.0 2 calc R . .
H53A H 0.7378 1.3997 0.8025 0.0431 Uiso 1.0 2 calc R . .
H53B H 0.7283 1.4259 0.7221 0.0431 Uiso 1.0 2 calc R . .
H53C H 0.7371 1.3264 0.7439 0.0431 Uiso 1.0 2 calc R . .
H54A H 0.2794 0.8623 0.4399 0.0315 Uiso 1.0 2 calc R . .
H54B H 0.3843 0.8476 0.4947 0.0315 Uiso 1.0 2 calc R . .
H55 H -0.0827 0.3895 0.6068 0.0410 Uiso 1.0 2 calc R . .
H56 H -0.1651 0.8130 0.8278 0.0397 Uiso 1.0 2 calc R . .
H57A H -0.1159 0.6523 0.4956 0.0396 Uiso 1.0 2 calc R . .
H57B H -0.2202 0.6380 0.4402 0.0396 Uiso 1.0 2 calc R . .
H58 H 0.0873 0.8849 0.9800 0.0417 Uiso 1.0 2 calc R . .
H59 H -0.3836 1.4755 1.0251 0.0319 Uiso 1.0 2 calc R . .
H60 H 0.4426 0.9685 0.5662 0.0371 Uiso 1.0 2 calc R . .
H61 H 0.3445 1.4219 0.8662 0.0429 Uiso 1.0 2 calc R . .
H62 H -0.0569 0.5331 0.5670 0.0344 Uiso 1.0 2 calc R . .
H63 H -0.4114 1.6140 0.9838 0.0336 Uiso 1.0 2 calc R . .
H64 H -0.2622 1.6845 0.9172 0.0413 Uiso 1.0 2 calc R . .
H65 H 0.2355 1.1824 0.5838 0.0431 Uiso 1.0 2 calc R . .
H66 H 0.4148 0.8896 0.8923 0.0429 Uiso 1.0 2 calc R . .
H68 H 0.3354 0.6857 0.8263 0.0396 Uiso 1.0 2 calc R . .
H69 H -0.4135 0.3855 0.5182 0.0411 Uiso 1.0 2 calc R . .
H70 H -0.0869 1.6080 0.8907 0.0349 Uiso 1.0 2 calc R . .
H71 H 0.1187 0.9755 0.4727 0.0410 Uiso 1.0 2 calc R . .
H72 H 0.4158 1.1099 0.6085 0.0468 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 N10 1.223(12) yes . .
O2 N75 1.403(12) yes . .
O2 N76 1.462(10) yes . .
O3 N11 1.365(11) yes . .
O3 N77 1.466(11) yes . .
O4 N7 1.374(11) yes . .
O4 N10 1.443(11) yes . .
O5 N76 1.210(12) yes . .
O6 N5 1.466(11) yes . .
O6 N79 1.364(12) yes . .
O8 N77 1.248(12) yes . .
O83 N5 1.204(12) yes . .
N3 N6 1.406(11) yes . .
N3 N18 1.324(12) yes . .
N4 N82 1.376(12) yes . .
N4 C9 1.317(14) yes . .
N4 C47 1.467(13) yes . .
N5 C15 1.333(14) yes . .
N6 C25 1.448(13) yes . .
N6 C27 1.349(14) yes . .
N7 C74 1.329(12) yes . .
N8 N9 1.349(12) yes . .
N8 C2 1.332(14) yes . .
N8 C57 1.469(13) yes . .
N9 N80 1.317(12) yes . .
N10 C13 1.332(13) yes . .
N11 N13 1.331(13) yes . .
N12 N81 1.307(13) yes . .
N12 C20 1.364(13) yes . .
N13 C3 1.431(14) yes . .
N13 C67 1.493(15) yes . .
N16 N82 1.323(12) yes . .
N16 C67 1.331(13) yes . .
N17 N81 1.347(12) yes . .
N17 C40 1.342(14) yes . .
N17 C54 1.471(13) yes . .
N18 C35 1.328(13) yes . .
N75 C78 1.316(13) yes . .
N76 C28 1.332(14) yes . .
N77 C3 1.321(13) yes . .
N79 C73 1.323(13) yes . .
N80 C37 1.369(13) yes . .
C1 C4 1.504(13) yes . .
C1 C29 1.397(14) yes . .
C1 C30 1.351(14) yes . .
C2 C37 1.390(14) yes . .
C3 C43 1.442(13) yes . .
C6 C18 1.411(14) yes . .
C6 C21 1.389(15) yes . .
C7 C31 1.408(14) yes . .
C7 C43 1.360(15) yes . .
C9 C67 1.364(14) yes . .
C11 C38 1.397(14) yes . .
C11 C58 1.363(16) yes . .
C12 C30 1.396(13) yes . .
C12 C41 1.403(15) yes . .
C13 C41 1.460(14) yes . .
C13 C74 1.418(14) yes . .
C14 C23 1.364(15) yes . .
C14 C52 1.371(15) yes . .
C14 C53 1.508(14) yes . .
C15 C21 1.453(14) yes . .
C15 C73 1.424(15) yes . .
C17 C43 1.401(15) yes . .
C17 C50 1.375(15) yes . .
C18 C19 1.393(16) yes . .
C19 C48 1.396(16) yes . .
C19 C51 1.504(14) yes . .
C20 C40 1.413(14) yes . .
C20 C73 1.422(15) yes . .
C21 C68 1.382(15) yes . .
C22 C31 1.384(16) yes . .
C22 C45 1.477(14) yes . .
C22 C50 1.411(15) yes . .
C23 C61 1.384(15) yes . .
C24 C44 1.394(14) yes . .
C24 C57 1.491(15) yes . .
C24 C62 1.385(14) yes . .
C25 C38 1.493(15) yes . .
C26 C28 1.478(14) yes . .
C26 C32 1.392(14) yes . .
C26 C61 1.378(15) yes . .
C27 C35 1.377(14) yes . .
C28 C78 1.407(15) yes . .
C29 C56 1.385(14) yes . .
C32 C52 1.373(14) yes . .
C33 C55 1.403(15) yes . .
C33 C69 1.377(15) yes . .
C34 C58 1.361(15) yes . .
C34 C66 1.372(15) yes . .
C35 C78 1.460(15) yes . .
C36 C54 1.496(15) yes . .
C36 C60 1.362(14) yes . .
C36 C71 1.404(14) yes . .
C37 C74 1.449(15) yes . .
C38 C46 1.398(14) yes . .
C39 C42 1.359(14) yes . .
C39 C70 1.406(16) yes . .
C41 C56 1.397(15) yes . .
C42 C47 1.484(15) yes . .
C42 C59 1.405(14) yes . .
C44 C69 1.356(16) yes . .
C46 C66 1.378(17) yes . .
C48 C68 1.365(15) yes . .
C49 C65 1.373(15) yes . .
C49 C71 1.383(15) yes . .
C55 C62 1.389(16) yes . .
C59 C63 1.347(15) yes . .
C60 C72 1.379(17) yes . .
C63 C64 1.392(15) yes . .
C64 C70 1.380(15) yes . .
C65 C72 1.394(16) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N75 O2 N76 107.6(7) yes . . .
N11 O3 N77 107.1(7) yes . . .
N7 O4 N10 108.9(7) yes . . .
N5 O6 N79 109.1(7) yes . . .
N6 N3 N18 105.8(8) yes . . .
N82 N4 C9 110.6(8) yes . . .
N82 N4 C47 119.1(8) yes . . .
C9 N4 C47 130.2(8) yes . . .
O6 N5 O83 116.5(8) yes . . .
O6 N5 C15 105.7(8) yes . . .
O83 N5 C15 137.8(9) yes . . .
N3 N6 C25 120.4(8) yes . . .
N3 N6 C27 109.1(8) yes . . .
C25 N6 C27 130.4(9) yes . . .
O4 N7 C74 105.6(8) yes . . .
N9 N8 C2 111.3(8) yes . . .
N9 N8 C57 119.6(8) yes . . .
C2 N8 C57 128.6(8) yes . . .
N8 N9 N80 107.5(8) yes . . .
O1 N10 O4 117.9(8) yes . . .
O1 N10 C13 134.9(9) yes . . .
O4 N10 C13 107.2(8) yes . . .
O3 N11 N13 105.8(8) yes . . .
N81 N12 C20 109.2(8) yes . . .
N11 N13 C3 113.7(9) yes . . .
N11 N13 C67 118.6(9) yes . . .
C3 N13 C67 127.3(9) yes . . .
N82 N16 C67 107.9(8) yes . . .
N81 N17 C40 111.5(8) yes . . .
N81 N17 C54 120.1(8) yes . . .
C40 N17 C54 128.2(8) yes . . .
N3 N18 C35 110.3(8) yes . . .
O2 N75 C78 106.1(8) yes . . .
O2 N76 O5 116.4(8) yes . . .
O2 N76 C28 106.3(8) yes . . .
O5 N76 C28 137.3(9) yes . . .
O3 N77 O8 115.5(8) yes . . .
O3 N77 C3 109.7(8) yes . . .
O8 N77 C3 134.8(9) yes . . .
O6 N79 C73 106.3(8) yes . . .
N9 N80 C37 108.5(8) yes . . .
N12 N81 N17 107.9(8) yes . . .
N4 N82 N16 106.5(8) yes . . .
C4 C1 C29 119.0(9) yes . . .
C4 C1 C30 122.6(9) yes . . .
C29 C1 C30 118.3(9) yes . . .
N8 C2 C37 104.8(9) yes . . .
N13 C3 N77 103.6(8) yes . . .
N13 C3 C43 133.2(10) yes . . .
N77 C3 C43 123.0(9) yes . . .
C18 C6 C21 121.1(10) yes . . .
C31 C7 C43 120.3(10) yes . . .
N4 C9 C67 104.6(9) yes . . .
C38 C11 C58 120.3(10) yes . . .
C30 C12 C41 118.0(10) yes . . .
N10 C13 C41 121.0(9) yes . . .
N10 C13 C74 106.1(9) yes . . .
C41 C13 C74 132.5(9) yes . . .
C23 C14 C52 117.0(10) yes . . .
C23 C14 C53 121.7(9) yes . . .
C52 C14 C53 121.3(9) yes . . .
N5 C15 C21 119.8(9) yes . . .
N5 C15 C73 107.2(9) yes . . .
C21 C15 C73 133.0(10) yes . . .
C43 C17 C50 121.0(10) yes . . .
C6 C18 C19 119.1(10) yes . . .
C18 C19 C48 119.4(10) yes . . .
C18 C19 C51 119.6(10) yes . . .
C48 C19 C51 121.0(10) yes . . .
N12 C20 C40 107.4(9) yes . . .
N12 C20 C73 123.0(9) yes . . .
C40 C20 C73 129.6(9) yes . . .
C6 C21 C15 119.1(10) yes . . .
C6 C21 C68 117.9(10) yes . . .
C15 C21 C68 123.0(10) yes . . .
C31 C22 C45 121.7(10) yes . . .
C31 C22 C50 117.1(10) yes . . .
C45 C22 C50 121.2(10) yes . . .
C14 C23 C61 122.7(10) yes . . .
C44 C24 C57 120.5(9) yes . . .
C44 C24 C62 118.9(10) yes . . .
C57 C24 C62 120.6(9) yes . . .
N6 C25 C38 110.5(8) yes . . .
C28 C26 C32 121.6(9) yes . . .
C28 C26 C61 118.9(9) yes . . .
C32 C26 C61 119.5(9) yes . . .
N6 C27 C35 105.5(9) yes . . .
N76 C28 C26 120.2(9) yes . . .
N76 C28 C78 107.8(9) yes . . .
C26 C28 C78 131.9(10) yes . . .
C1 C29 C56 121.1(10) yes . . .
C1 C30 C12 123.2(10) yes . . .
C7 C31 C22 121.7(10) yes . . .
C26 C32 C52 119.0(10) yes . . .
C55 C33 C69 119.7(11) yes . . .
C58 C34 C66 120.4(11) yes . . .
N18 C35 C27 109.3(9) yes . . .
N18 C35 C78 121.0(9) yes . . .
C27 C35 C78 129.2(9) yes . . .
C54 C36 C60 121.9(9) yes . . .
C54 C36 C71 119.2(9) yes . . .
C60 C36 C71 118.9(10) yes . . .
N80 C37 C2 107.9(9) yes . . .
N80 C37 C74 122.4(9) yes . . .
C2 C37 C74 129.5(9) yes . . .
C11 C38 C25 120.4(9) yes . . .
C11 C38 C46 117.8(10) yes . . .
C25 C38 C46 121.8(9) yes . . .
C42 C39 C70 119.4(9) yes . . .
N17 C40 C20 103.9(9) yes . . .
C12 C41 C13 119.1(9) yes . . .
C12 C41 C56 119.7(9) yes . . .
C13 C41 C56 121.0(9) yes . . .
C39 C42 C47 120.5(9) yes . . .
C39 C42 C59 119.4(10) yes . . .
C47 C42 C59 120.1(9) yes . . .
C3 C43 C7 120.4(10) yes . . .
C3 C43 C17 120.6(10) yes . . .
C7 C43 C17 119.0(9) yes . . .
C24 C44 C69 120.8(10) yes . . .
C38 C46 C66 121.1(10) yes . . .
N4 C47 C42 111.3(8) yes . . .
C19 C48 C68 120.2(10) yes . . .
C65 C49 C71 118.7(10) yes . . .
C17 C50 C22 120.9(10) yes . . .
C14 C52 C32 122.8(10) yes . . .
N17 C54 C36 111.0(8) yes . . .
C33 C55 C62 119.0(10) yes . . .
C29 C56 C41 119.6(10) yes . . .
N8 C57 C24 111.9(9) yes . . .
C11 C58 C34 121.1(10) yes . . .
C42 C59 C63 120.8(9) yes . . .
C36 C60 C72 121.9(10) yes . . .
C23 C61 C26 119.0(10) yes . . .
C24 C62 C55 120.7(9) yes . . .
C59 C63 C64 121.3(10) yes . . .
C63 C64 C70 118.0(10) yes . . .
C49 C65 C72 121.7(11) yes . . .
C34 C66 C46 119.3(10) yes . . .
N13 C67 N16 120.5(9) yes . . .
N13 C67 C9 128.8(10) yes . . .
N16 C67 C9 110.4(10) yes . . .
C21 C68 C48 122.3(10) yes . . .
C33 C69 C44 120.9(10) yes . . .
C39 C70 C64 121.2(10) yes . . .
C36 C71 C49 120.6(10) yes . . .
C60 C72 C65 118.2(10) yes . . .
N79 C73 C15 111.7(9) yes . . .
N79 C73 C20 119.4(9) yes . . .
C15 C73 C20 128.7(9) yes . . .
N7 C74 C13 112.2(9) yes . . .
N7 C74 C37 118.8(9) yes . . .
C13 C74 C37 128.8(9) yes . . .
N75 C78 C28 112.2(9) yes . . .
N75 C78 C35 118.7(9) yes . . .
C28 C78 C35 129.1(9) yes . . .



#==============================================================================
# start Validation Reply Form
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         19 %     
RESPONSE: This is due to the relatively poor integration of the spots at high angles, that is attributed 
to the insufficient quality of the crystal. Despite the several attempts, better one than this could 
not be obtained.
;
# end Validation Reply Form
#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
