# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 812816'
_audit_update_record             
;
2014-08-28 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;
_chemical_name_systematic        1,2-bis(4-cyanato-3-methoxyphenyl)ethane
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H16 N2 O4'
_chemical_formula_sum            'C18 H16 N2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         324.33

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.4010(3)
_cell_length_b                   12.3035(9)
_cell_length_c                   14.8314(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.5930(10)
_cell_angle_gamma                90
_cell_volume                     796.04(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2135
_cell_measurement_theta_min      2.1585
_cell_measurement_theta_max      24.4504
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340

_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            8545
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             1399
_reflns_number_gt                1097
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0962
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_number_reflns         1399
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+0.1584P] 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          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.151
_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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O2 0.5097(3) 0.22252(9) 0.78085(8) 0.0659(4) Uani d . . . 1 . .
O O1 0.7308(3) 0.13433(8) 0.64666(8) 0.0629(4) Uani d . . . 1 . .
N N1 0.2845(4) 0.28935(14) 0.90921(11) 0.0852(6) Uani d . . . 1 . .
C C9 0.3943(4) 0.26189(13) 0.84860(11) 0.0565(4) Uani d . . . 1 . .
C C5 0.6558(3) 0.29462(12) 0.72454(10) 0.0453(4) Uani d . . . 1 . .
C C4 0.7713(3) 0.24374(12) 0.65310(10) 0.0442(4) Uani d . . . 1 . .
C C3 0.9177(3) 0.30816(12) 0.59556(10) 0.0452(4) Uani d . . . 1 . .
H H3 0.9961 0.2762 0.5467 0.054 Uiso calc U . R 1 . .
C C2 0.9499(3) 0.41944(12) 0.60933(9) 0.0430(4) Uani d . . . 1 . .
C C1 1.1051(4) 0.48672(13) 0.54338(10) 0.0509(4) Uani d . . . 1 . .
H H1 1.2821 0.4474 0.5279 0.061 Uiso calc U . R 1 . .
H H2 1.1775 0.554 0.5728 0.061 Uiso calc U . R 1 . .
C C7 0.8328(3) 0.46621(12) 0.68193(10) 0.0490(4) Uani d . . . 1 . .
H H5 0.855 0.5406 0.692 0.059 Uiso calc U . R 1 . .
C C6 0.6821(4) 0.40362(13) 0.74009(10) 0.0501(4) Uani d . . . 1 . .
H H4 0.601 0.4354 0.7886 0.06 Uiso calc U . R 1 . .
C C8 0.8705(5) 0.07989(14) 0.57788(13) 0.0696(5) Uani d . . . 1 . .
H H7 0.7829 0.1059 0.5191 0.104 Uiso calc U . R 1 . .
H H8 0.8357 0.0031 0.5817 0.104 Uiso calc U . R 1 . .
H H6 1.0869 0.094 0.5865 0.104 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C9 . 1.2797(18) ?
O2 C5 . 1.4282(16) ?
O1 C4 . 1.3596(17) ?
O1 C8 . 1.4257(19) ?
N1 C9 . 1.127(2) ?
C5 C6 . 1.363(2) ?
C5 C4 . 1.3838(19) ?
C4 C3 . 1.3845(19) ?
C3 C2 . 1.389(2) ?
C3 H3 . 0.93 ?
C2 C7 . 1.380(2) ?
C2 C1 . 1.5114(19) ?
C1 C1 3_766 1.518(3) ?
C1 H1 . 0.97 ?
C1 H2 . 0.97 ?
C7 C6 . 1.388(2) ?
C7 H5 . 0.93 ?
C6 H4 . 0.93 ?
C8 H7 . 0.96 ?
C8 H8 . 0.96 ?
C8 H6 . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 O2 C5 . . 118.70(12) ?
C4 O1 C8 . . 116.78(12) ?
N1 C9 O2 . . 175.05(19) ?
C6 C5 C4 . . 122.89(13) ?
C6 C5 O2 . . 123.16(13) ?
C4 C5 O2 . . 113.95(13) ?
O1 C4 C5 . . 116.35(12) ?
O1 C4 C3 . . 126.21(13) ?
C5 C4 C3 . . 117.44(14) ?
C4 C3 C2 . . 121.37(13) ?
C4 C3 H3 . . 119.3 ?
C2 C3 H3 . . 119.3 ?
C7 C2 C3 . . 118.98(13) ?
C7 C2 C1 . . 121.60(14) ?
C3 C2 C1 . . 119.40(13) ?
C2 C1 C1 . 3_766 112.95(15) ?
C2 C1 H1 . . 109.0 ?
C1 C1 H1 3_766 . 109.0 ?
C2 C1 H2 . . 109.0 ?
C1 C1 H2 3_766 . 109.0 ?
H1 C1 H2 . . 107.8 ?
C2 C7 C6 . . 120.80(14) ?
C2 C7 H5 . . 119.6 ?
C6 C7 H5 . . 119.6 ?
C5 C6 C7 . . 118.52(14) ?
C5 C6 H4 . . 120.7 ?
C7 C6 H4 . . 120.7 ?
O1 C8 H7 . . 109.5 ?
O1 C8 H8 . . 109.5 ?
H7 C8 H8 . . 109.5 ?
O1 C8 H6 . . 109.5 ?
H7 C8 H6 . . 109.5 ?
H8 C8 H6 . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 O2 C5 C6 . . . . 0.9(2) ?
C9 O2 C5 C4 . . . . -179.71(15) ?
C8 O1 C4 C5 . . . . -175.03(15) ?
C8 O1 C4 C3 . . . . 4.6(2) ?
C6 C5 C4 O1 . . . . 179.31(15) ?
O2 C5 C4 O1 . . . . -0.1(2) ?
C6 C5 C4 C3 . . . . -0.3(2) ?
O2 C5 C4 C3 . . . . -179.73(13) ?
O1 C4 C3 C2 . . . . -179.07(15) ?
C5 C4 C3 C2 . . . . 0.5(2) ?
C4 C3 C2 C7 . . . . -0.1(2) ?
C4 C3 C2 C1 . . . . -178.58(14) ?
C7 C2 C1 C1 . . . 3_766 -98.7(2) ?
C3 C2 C1 C1 . . . 3_766 79.8(2) ?
C3 C2 C7 C6 . . . . -0.6(2) ?
C1 C2 C7 C6 . . . . 177.87(14) ?
C4 C5 C6 C7 . . . . -0.3(2) ?
O2 C5 C6 C7 . . . . 179.03(14) ?
C2 C7 C6 C5 . . . . 0.8(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?
C3 H3 N1 4_665 0.93 2.67 3.587(2) 170.9 ?
C8 H8 N1 2_646 0.96 2.69 3.649(2) 177.8 ?

#===END 

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1021717'
_audit_update_record             
;
2014-08-28 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;
_chemical_name_systematic        1,2-bis(4-cyanato-3-methoxyphenyl)ethene
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H14 N2 O4'
_chemical_formula_sum            'C18 H14 N2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         322.31

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.8765(4)
_cell_length_b                   12.2303(13)
_cell_length_c                   16.1995(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.9060(17)
_cell_angle_gamma                90
_cell_volume                     763.95(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1817
_cell_measurement_theta_min      2.5280
_cell_measurement_theta_max      24.1822
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       'Rectangular Prism'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.092
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             336

_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_T_max  0.7456

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'w scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            8100
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measured_fraction_theta_full 1.001
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             1354
_reflns_number_gt                966
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0892
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_number_reflns         1354
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+0.3882P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.156
_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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3802(5) 0.06420(16) 0.10253(12) 0.0478(5) Uani d . . . 1 . .
C C2 0.2853(6) 0.02136(19) 0.17556(13) 0.0567(6) Uani d . . . 1 . .
C C3 0.1922(6) 0.08820(17) 0.23795(13) 0.0527(5) Uani d . . . 1 . .
C C4 0.2018(5) 0.19856(16) 0.22710(11) 0.0449(5) Uani d . . . 1 . .
C C5 0.3013(5) 0.24646(15) 0.15582(11) 0.0445(5) Uani d . . . 1 . .
C C6 0.3898(5) 0.17735(18) 0.09349(12) 0.0478(5) Uani d . . . 1 . .
C C7 0.4636(6) -0.01230(19) 0.03708(13) 0.0569(6) Uani d . . . 1 . .
C C8 -0.0238(6) 0.23365(17) 0.35157(13) 0.0542(5) Uani d . . . 1 . .
C C9 0.4106(6) 0.40944(19) 0.08251(13) 0.0659(7) Uani d . . . 1 . .
H H5 0.6471 0.3897 0.0773 0.099 Uiso calc U . R 1 . .
H H7 0.3935 0.4873 0.0881 0.099 Uiso calc U . R 1 . .
H H6 0.2665 0.386 0.034 0.099 Uiso calc U . R 1 . .
H H1 0.285(6) -0.0591(19) 0.1834(14) 0.077(7) Uiso d . . . 1 . .
H H2 0.122(5) 0.0591(17) 0.2891(13) 0.070(7) Uiso d . . . 1 . .
H H3 0.459(5) 0.2103(15) 0.0465(12) 0.050(6) Uiso d . . . 1 . .
H H4 0.455(7) -0.093(2) 0.0463(16) 0.107(10) Uiso d . . . 1 . .
N N1 -0.1480(6) 0.20491(17) 0.40812(11) 0.0749(6) Uani d . . . 1 . .
O O1 0.1099(4) 0.27379(11) 0.28868(8) 0.0601(4) Uani d . . . 1 . .
O O2 0.2985(4) 0.35773(11) 0.15413(8) 0.0614(4) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 . 1.378(3) ?
C1 C6 . 1.393(3) ?
C1 C7 . 1.475(3) ?
C2 C3 . 1.377(3) ?
C2 H1 . 0.99(2) ?
C3 C4 . 1.362(3) ?
C3 H2 . 0.97(2) ?
C4 C5 . 1.385(2) ?
C4 O1 . 1.429(2) ?
C5 O2 . 1.361(2) ?
C5 C6 . 1.387(3) ?
C6 H3 . 0.924(19) ?
C7 C7 3_655 1.297(4) ?
C7 H4 . 1.00(3) ?
C8 N1 . 1.134(2) ?
C8 O1 . 1.287(2) ?
C9 O2 . 1.428(2) ?
C9 H5 . 0.96 ?
C9 H7 . 0.96 ?
C9 H6 . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 118.72(18) ?
C2 C1 C7 . . 118.27(19) ?
C6 C1 C7 . . 123.00(19) ?
C1 C2 C3 . . 121.2(2) ?
C1 C2 H1 . . 119.4(13) ?
C3 C2 H1 . . 119.4(13) ?
C4 C3 C2 . . 118.8(2) ?
C4 C3 H2 . . 119.3(13) ?
C2 C3 H2 . . 122.0(13) ?
C3 C4 C5 . . 122.71(18) ?
C3 C4 O1 . . 122.41(17) ?
C5 C4 O1 . . 114.88(17) ?
O2 C5 C4 . . 115.94(17) ?
O2 C5 C6 . . 126.63(18) ?
C4 C5 C6 . . 117.42(18) ?
C5 C6 C1 . . 121.19(19) ?
C5 C6 H3 . . 116.6(12) ?
C1 C6 H3 . . 122.2(12) ?
C7 C7 C1 3_655 . 127.1(3) ?
C7 C7 H4 3_655 . 112.4(15) ?
C1 C7 H4 . . 120.4(15) ?
N1 C8 O1 . . 175.6(2) ?
O2 C9 H5 . . 109.5 ?
O2 C9 H7 . . 109.5 ?
H5 C9 H7 . . 109.5 ?
O2 C9 H6 . . 109.5 ?
H5 C9 H6 . . 109.5 ?
H7 C9 H6 . . 109.5 ?
C8 O1 C4 . . 117.17(16) ?
C5 O2 C9 . . 117.18(16) ?


