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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_nj_wyt_82_2_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 Cl2 N O4'
_chemical_formula_weight         382.23

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.7733(9)
_cell_length_b                   12.2808(19)
_cell_length_c                   12.979(2)
_cell_angle_alpha                90.460(4)
_cell_angle_beta                 94.633(4)
_cell_angle_gamma                102.396(4)
_cell_volume                     895.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7718
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.1239
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.08
_reflns_number_total             3178
_reflns_number_gt                1528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0390P)²+0.5671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3178
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.2130(2) 0.06388(10) 0.58828(9) 0.0740(5) Uani 1 1 d . . .
Cl2 Cl 0.6843(2) 0.22778(13) 0.53944(10) 0.0959(6) Uani 1 1 d . . .
O2 O -0.0245(5) 0.5915(2) 0.6208(2) 0.0540(8) Uani 1 1 d . . .
N1 N 0.7859(6) 0.4848(3) 0.9217(2) 0.0485(9) Uani 1 1 d . . .
C10 C 0.1830(7) 0.6653(3) 0.7773(3) 0.0422(11) Uani 1 1 d . . .
O3 O -0.1778(6) 0.9244(2) 0.7803(2) 0.0711(10) Uani 1 1 d . . .
O1 O 0.8861(5) 0.3905(2) 0.9292(2) 0.0684(9) Uani 1 1 d . . .
H1 H 0.9995 0.4024 0.9731 0.103 Uiso 1 1 calc R . .
C12 C -0.1076(7) 0.7594(3) 0.6947(3) 0.0482(12) Uani 1 1 d . . .
H12 H -0.2180 0.7638 0.6395 0.058 Uiso 1 1 calc R . .
O4 O 0.1305(7) 0.9128(3) 0.9320(3) 0.0905(12) Uani 1 1 d . . .
C7 C 0.6041(7) 0.4728(3) 0.8543(3) 0.0426(11) Uani 1 1 d . . .
C9 C 0.3052(7) 0.5736(3) 0.7818(3) 0.0444(11) Uani 1 1 d . . .
H9 H 0.2473 0.5143 0.7351 0.053 Uiso 1 1 calc R . .
C15 C 0.2221(8) 0.7477(4) 0.8561(3) 0.0565(13) Uani 1 1 d . . .
H15 H 0.3342 0.7444 0.9110 0.068 Uiso 1 1 calc R . .
C8 C 0.4912(8) 0.5660(3) 0.8460(3) 0.0489(12) Uani 1 1 d . . .
H8 H 0.5547 0.6270 0.8901 0.059 Uiso 1 1 calc R . .
C13 C -0.0658(8) 0.8383(4) 0.7738(3) 0.0539(12) Uani 1 1 d . . .
C11 C 0.0125(7) 0.6739(3) 0.6968(3) 0.0443(11) Uani 1 1 d . . .
C14 C 0.1033(8) 0.8320(4) 0.8559(3) 0.0571(13) Uani 1 1 d . . .
C4 C 0.5384(8) 0.2512(4) 0.6452(3) 0.0475(12) Uani 1 1 d . . .
C3 C 0.3353(8) 0.1795(3) 0.6672(3) 0.0475(12) Uani 1 1 d . . .
C5 C 0.6297(7) 0.3460(3) 0.7069(3) 0.0480(12) Uani 1 1 d . . .
H5 H 0.7699 0.3942 0.6918 0.058 Uiso 1 1 calc R . .
C6 C 0.5134(7) 0.3687(3) 0.7899(3) 0.0417(11) Uani 1 1 d . . .
C17 C -0.3650(8) 0.9322(4) 0.7041(3) 0.0694(14) Uani 1 1 d . . .
H17A H -0.3012 0.9472 0.6384 0.104 Uiso 1 1 calc R . .
H17B H -0.4387 0.9916 0.7232 0.104 Uiso 1 1 calc R . .
H17C H -0.4812 0.8632 0.6994 0.104 Uiso 1 1 calc R . .
C16 C -0.2132(8) 0.5897(4) 0.5431(3) 0.0676(14) Uani 1 1 d . . .
H16A H -0.3587 0.5868 0.5749 0.101 Uiso 1 1 calc R . .
H16B H -0.2300 0.5252 0.4985 0.101 Uiso 1 1 calc R . .
H16C H -0.1786 0.6559 0.5032 0.101 Uiso 1 1 calc R . .
C2 C 0.2202(8) 0.2001(4) 0.7512(4) 0.0753(16) Uani 1 1 d . . .
H2 H 0.0822 0.1508 0.7671 0.090 Uiso 1 1 calc R . .
C1 C 0.3116(9) 0.2951(4) 0.8125(4) 0.0740(15) Uani 1 1 d . . .
H1A H 0.2342 0.3090 0.8697 0.089 Uiso 1 1 calc R . .
C18 C 0.2450(12) 0.8963(4) 1.0266(4) 0.116(2) Uani 1 1 d . . .
H18A H 0.1746 0.8242 1.0512 0.174 Uiso 1 1 calc R . .
H18B H 0.2294 0.9529 1.0753 0.174 Uiso 1 1 calc R . .
H18C H 0.4105 0.9003 1.0188 0.174 Uiso 1 1 calc R . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C3 1.730(4) . ?
Cl2 C4 1.721(4) . ?
O2 C11 1.378(4) . ?
O2 C16 1.420(4) . ?
N1 C7 1.293(4) . ?
N1 O1 1.402(4) . ?
C10 C11 1.397(5) . ?
C10 C15 1.404(5) . ?
C10 C9 1.451(5) . ?
O3 C13 1.359(5) . ?
O3 C17 1.424(5) . ?
C12 C11 1.376(5) . ?
C12 C13 1.376(5) . ?
O4 C14 1.370(5) . ?
O4 C18 1.384(5) . ?
C7 C8 1.434(5) . ?
C7 C6 1.494(5) . ?
C9 C8 1.325(5) . ?
C15 C14 1.359(5) . ?
C13 C14 1.400(5) . ?
C4 C3 1.359(5) . ?
C4 C5 1.388(5) . ?
C3 C2 1.371(6) . ?
C5 C6 1.372(5) . ?
C6 C1 1.366(5) . ?
C2 C1 1.387(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O2 C16 117.3(3) . . ?
C7 N1 O1 113.5(3) . . ?
C11 C10 C15 116.3(4) . . ?
C11 C10 C9 122.0(4) . . ?
C15 C10 C9 121.7(4) . . ?
C13 O3 C17 119.0(3) . . ?
C11 C12 C13 120.5(4) . . ?
C14 O4 C18 118.5(4) . . ?
N1 C7 C8 115.5(4) . . ?
N1 C7 C6 122.8(4) . . ?
C8 C7 C6 121.7(4) . . ?
C8 C9 C10 126.4(4) . . ?
C14 C15 C10 122.9(4) . . ?
C9 C8 C7 126.4(4) . . ?
O3 C13 C12 125.2(4) . . ?
O3 C13 C14 115.4(4) . . ?
C12 C13 C14 119.4(4) . . ?
C12 C11 O2 123.2(4) . . ?
C12 C11 C10 121.6(4) . . ?
O2 C11 C10 115.2(4) . . ?
C15 C14 O4 125.3(4) . . ?
C15 C14 C13 119.2(4) . . ?
O4 C14 C13 115.5(4) . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 Cl2 120.8(3) . . ?
C5 C4 Cl2 118.7(4) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 Cl1 121.0(4) . . ?
C2 C3 Cl1 119.0(4) . . ?
C6 C5 C4 120.1(4) . . ?
C1 C6 C5 119.0(4) . . ?
C1 C6 C7 120.3(4) . . ?
C5 C6 C7 120.7(4) . . ?
C3 C2 C1 119.4(5) . . ?
C6 C1 C2 121.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 989497'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_nj_wyt_52_2_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H19 N O3'
_chemical_formula_weight         297.34

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2117(11)
_cell_length_b                   12.3644(11)
_cell_length_c                   12.8781(11)
_cell_angle_alpha                93.100(3)
_cell_angle_beta                 96.848(3)
_cell_angle_gamma                90.294(3)
_cell_volume                     1611.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15443
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.07
_reflns_number_total             5704
_reflns_number_gt                3250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0714P)²+0.2259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5704
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O5 O 0.23846(19) -0.12425(13) 0.18482(14) 0.0630(5) Uani 1 1 d . . .
O2 O -0.00891(19) 0.30967(15) 0.56013(14) 0.0635(5) Uani 1 1 d . . .
N1 N -0.1760(2) 0.59479(16) 0.94019(15) 0.0471(5) Uani 1 1 d . . .
O3 O -0.19574(19) 0.67337(14) 1.01916(13) 0.0568(5) Uani 1 1 d . . .
H3 H -0.2438 0.7208 0.9944 0.085 Uiso 1 1 calc R . .
N2 N 0.6664(2) 0.49236(16) 0.09566(15) 0.0509(6) Uani 1 1 d . . .
O6 O 0.6952(2) 0.42385(15) 0.01074(15) 0.0673(6) Uani 1 1 d . . .
H6 H 0.6271 0.4095 -0.0282 0.101 Uiso 1 1 calc R . .
O4 O 0.5013(2) 0.69347(16) 0.51983(14) 0.0707(6) Uani 1 1 d . . .
C28 C 0.3985(2) 0.18590(18) 0.18609(18) 0.0398(6) Uani 1 1 d . . .
C33 C 0.3893(3) 0.11878(19) 0.09576(19) 0.0485(7) Uani 1 1 d . . .
H33 H 0.4196 0.1441 0.0361 0.058 Uiso 1 1 calc R . .
C9 C -0.1064(2) 0.62817(19) 0.87064(18) 0.0417(6) Uani 1 1 d . . .
O1 O 0.2852(2) 1.17280(14) 0.81059(16) 0.0663(6) Uani 1 1 d . . .
C11 C -0.1044(3) 0.5598(2) 0.68374(19) 0.0483(7) Uani 1 1 d . . .
H11 H -0.1372 0.6261 0.6621 0.058 Uiso 1 1 calc R . .
C24 C 0.5617(2) 0.51537(18) 0.24733(18) 0.0391(6) Uani 1 1 d . . .
C21 C 0.5138(3) 0.63561(19) 0.42765(18) 0.0476(7) Uani 1 1 d . . .
C12 C -0.0823(3) 0.4804(2) 0.60997(19) 0.0499(7) Uani 1 1 d . . .
H12 H -0.1021 0.4926 0.5392 0.060 Uiso 1 1 calc R . .
C10 C -0.0791(2) 0.54389(19) 0.79019(18) 0.0413(6) Uani 1 1 d . . .
C31 C 0.2905(2) -0.02371(18) 0.17941(19) 0.0440(6) Uani 1 1 d . . .
C13 C -0.0311(2) 0.3824(2) 0.63972(19) 0.0459(6) Uani 1 1 d . . .
C25 C 0.5866(2) 0.44901(18) 0.15196(18) 0.0413(6) Uani 1 1 d . . .
C19 C 0.6629(3) 0.5430(2) 0.32524(19) 0.0508(7) Uani 1 1 d . . .
H19 H 0.7483 0.5211 0.3174 0.061 Uiso 1 1 calc R . .
C23 C 0.4370(3) 0.54941(19) 0.26217(19) 0.0470(7) Uani 1 1 d . . .
H23 H 0.3673 0.5310 0.2109 0.056 Uiso 1 1 calc R . .
C15 C -0.0299(3) 0.4443(2) 0.81836(19) 0.0511(7) Uani 1 1 d . . .
H15 H -0.0129 0.4310 0.8891 0.061 Uiso 1 1 calc R . .
C27 C 0.4581(2) 0.29370(18) 0.19708(18) 0.0417(6) Uani 1 1 d . . .
H27 H 0.4475 0.3337 0.2587 0.050 Uiso 1 1 calc R . .
C30 C 0.2961(3) 0.0424(2) 0.2692(2) 0.0520(7) Uani 1 1 d . . .
H30 H 0.2640 0.0172 0.3282 0.062 Uiso 1 1 calc R . .
C6 C 0.1075(2) 0.87034(19) 0.81899(19) 0.0449(6) Uani 1 1 d . . .
C32 C 0.3364(3) 0.01530(19) 0.09176(19) 0.0491(7) Uani 1 1 d . . .
H32 H 0.3318 -0.0281 0.0301 0.059 Uiso 1 1 calc R . .
C26 C 0.5260(3) 0.34275(19) 0.13059(19) 0.0472(7) Uani 1 1 d . . .
H26 H 0.5350 0.3066 0.0666 0.057 Uiso 1 1 calc R . .
C7 C 0.0478(3) 0.7641(2) 0.8220(2) 0.0501(7) Uani 1 1 d . . .
H7 H 0.0868 0.7075 0.7869 0.060 Uiso 1 1 calc R . .
C8 C -0.0566(3) 0.7382(2) 0.86928(19) 0.0471(7) Uani 1 1 d . . .
H8 H -0.0996 0.7935 0.9030 0.056 Uiso 1 1 calc R . .
C20 C 0.6394(3) 0.6023(2) 0.4144(2) 0.0580(8) Uani 1 1 d . . .
H20 H 0.7088 0.6201 0.4661 0.070 Uiso 1 1 calc R . .
C5 C 0.0533(3) 0.9656(2) 0.8557(2) 0.0527(7) Uani 1 1 d . . .
H5 H -0.0262 0.9626 0.8839 0.063 Uiso 1 1 calc R . .
C14 C -0.0054(3) 0.3643(2) 0.7451(2) 0.0544(7) Uani 1 1 d . . .
H14 H 0.0284 0.2983 0.7663 0.065 Uiso 1 1 calc R . .
C3 C 0.2327(3) 1.0710(2) 0.8108(2) 0.0479(7) Uani 1 1 d . . .
C4 C 0.1144(3) 1.0637(2) 0.8514(2) 0.0568(7) Uani 1 1 d . . .
H4 H 0.0755 1.1263 0.8763 0.068 Uiso 1 1 calc R . .
C1 C 0.2268(3) 0.8798(2) 0.7789(2) 0.0593(8) Uani 1 1 d . . .
H1 H 0.2664 0.8175 0.7545 0.071 Uiso 1 1 calc R . .
C29 C 0.3483(3) 0.14489(19) 0.27285(19) 0.0483(7) Uani 1 1 d . . .
H29 H 0.3505 0.1883 0.3343 0.058 Uiso 1 1 calc R . .
C2 C 0.2893(3) 0.9788(2) 0.7740(2) 0.0574(7) Uani 1 1 d . . .
H2 H 0.3690 0.9825 0.7460 0.069 Uiso 1 1 calc R . .
C22 C 0.4118(3) 0.6100(2) 0.35081(19) 0.0488(7) Uani 1 1 d . . .
H22 H 0.3267 0.6332 0.3583 0.059 Uiso 1 1 calc R . .
C34 C 0.2310(3) -0.1971(2) 0.0960(2) 0.0768(9) Uani 1 1 d . . .
H34A H 0.1798 -0.1657 0.0380 0.115 Uiso 1 1 calc R . .
H34B H 0.1899 -0.2635 0.1110 0.115 Uiso 1 1 calc R . .
H34C H 0.3183 -0.2115 0.0786 0.115 Uiso 1 1 calc R . .
C18 C 0.4083(3) 1.1843(2) 0.7722(3) 0.0927(12) Uani 1 1 d . . .
H18A H 0.4740 1.1452 0.8141 0.139 Uiso 1 1 calc R . .
H18B H 0.4328 1.2596 0.7756 0.139 Uiso 1 1 calc R . .
H18C H 0.4016 1.1561 0.7008 0.139 Uiso 1 1 calc R . .
C16 C 0.0487(3) 0.2085(2) 0.5863(2) 0.0725(9) Uani 1 1 d . . .
H16A H -0.0110 0.1665 0.6219 0.087 Uiso 1 1 calc R . .
H16B H 0.1303 0.2204 0.6325 0.087 Uiso 1 1 calc R . .
C35 C 0.3753(3) 0.7362(3) 0.5362(2) 0.0761(10) Uani 1 1 d . . .
H35A H 0.3719 0.7500 0.6107 0.091 Uiso 1 1 calc R . .
H35B H 0.3074 0.6830 0.5105 0.091 Uiso 1 1 calc R . .
C17 C 0.0753(4) 0.1492(3) 0.4867(3) 0.1023(13) Uani 1 1 d . . .
H17A H -0.0051 0.1418 0.4399 0.153 Uiso 1 1 calc R . .
H17B H 0.1089 0.0787 0.5019 0.153 Uiso 1 1 calc R . .
H17C H 0.1391 0.1890 0.4546 0.153 Uiso 1 1 calc R . .
C36 C 0.3481(4) 0.8381(3) 0.4821(3) 0.1084(13) Uani 1 1 d . . .
H36A H 0.4175 0.8898 0.5048 0.163 Uiso 1 1 calc R . .
H36B H 0.2656 0.8669 0.4988 0.163 Uiso 1 1 calc R . .
H36C H 0.3438 0.8236 0.4078 0.163 Uiso 1 1 calc R . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C31 1.358(3) . ?
O5 C34 1.411(3) . ?
O2 C13 1.367(3) . ?
O2 C16 1.424(3) . ?
N1 C9 1.291(3) . ?
N1 O3 1.401(2) . ?
N2 C25 1.287(3) . ?
N2 O6 1.407(2) . ?
O4 C21 1.372(3) . ?
O4 C35 1.427(3) . ?
C28 C33 1.386(3) . ?
C28 C29 1.401(3) . ?
C28 C27 1.456(3) . ?
C33 C32 1.382(3) . ?
C9 C8 1.452(3) . ?
C9 C10 1.481(3) . ?
O1 C3 1.366(3) . ?
O1 C18 1.413(3) . ?
C11 C12 1.368(3) . ?
C11 C10 1.389(3) . ?
C24 C23 1.375(3) . ?
C24 C19 1.379(3) . ?
C24 C25 1.488(3) . ?
C21 C22 1.372(3) . ?
C21 C20 1.375(4) . ?
C12 C13 1.377(3) . ?
C10 C15 1.383(3) . ?
C31 C30 1.375(3) . ?
C31 C32 1.382(3) . ?
C13 C14 1.382(3) . ?
C25 C26 1.448(3) . ?
C19 C20 1.375(3) . ?
C23 C22 1.382(3) . ?
C15 C14 1.374(3) . ?
C27 C26 1.332(3) . ?
C30 C29 1.369(3) . ?
C6 C1 1.386(3) . ?
C6 C5 1.387(3) . ?
C6 C7 1.449(3) . ?
C7 C8 1.335(3) . ?
C5 C4 1.368(3) . ?
C3 C2 1.368(3) . ?
C3 C4 1.377(3) . ?
C1 C2 1.385(4) . ?
C16 C17 1.496(4) . ?
C35 C36 1.484(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 O5 C34 119.1(2) . . ?
C13 O2 C16 118.4(2) . . ?
C9 N1 O3 114.1(2) . . ?
C25 N2 O6 113.15(19) . . ?
C21 O4 C35 118.7(2) . . ?
C33 C28 C29 116.7(2) . . ?
C33 C28 C27 124.7(2) . . ?
C29 C28 C27 118.5(2) . . ?
C32 C33 C28 121.9(2) . . ?
N1 C9 C8 124.2(2) . . ?
N1 C9 C10 114.4(2) . . ?
C8 C9 C10 121.4(2) . . ?
C3 O1 C18 118.2(2) . . ?
C12 C11 C10 121.5(2) . . ?
C23 C24 C19 117.6(2) . . ?
C23 C24 C25 121.4(2) . . ?
C19 C24 C25 121.0(2) . . ?
C22 C21 O4 124.7(2) . . ?
C22 C21 C20 119.6(2) . . ?
O4 C21 C20 115.7(2) . . ?
C11 C12 C13 120.5(2) . . ?
C15 C10 C11 117.1(2) . . ?
C15 C10 C9 121.0(2) . . ?
C11 C10 C9 121.9(2) . . ?
O5 C31 C30 115.9(2) . . ?
O5 C31 C32 125.0(2) . . ?
C30 C31 C32 119.1(2) . . ?
O2 C13 C12 116.0(2) . . ?
O2 C13 C14 124.9(2) . . ?
C12 C13 C14 119.2(2) . . ?
N2 C25 C26 125.1(2) . . ?
N2 C25 C24 114.9(2) . . ?
C26 C25 C24 120.0(2) . . ?
C20 C19 C24 121.0(2) . . ?
C24 C23 C22 122.2(2) . . ?
C14 C15 C10 122.0(2) . . ?
C26 C27 C28 128.6(2) . . ?
C29 C30 C31 120.8(2) . . ?
C1 C6 C5 116.6(2) . . ?
C1 C6 C7 119.5(2) . . ?
C5 C6 C7 124.0(2) . . ?
C31 C32 C33 120.0(2) . . ?
C27 C26 C25 123.9(2) . . ?
C8 C7 C6 127.5(2) . . ?
C7 C8 C9 123.3(2) . . ?
C21 C20 C19 120.5(2) . . ?
C4 C5 C6 121.5(2) . . ?
C15 C14 C13 119.7(2) . . ?
O1 C3 C2 124.6(2) . . ?
O1 C3 C4 116.0(2) . . ?
C2 C3 C4 119.4(2) . . ?
C5 C4 C3 120.8(2) . . ?
C2 C1 C6 122.4(2) . . ?
C30 C29 C28 121.5(2) . . ?
C3 C2 C1 119.3(3) . . ?
C21 C22 C23 119.1(2) . . ?
O2 C16 C17 107.9(3) . . ?
O4 C35 C36 111.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 989498'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_nj_wyt_50_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H19 N O3'
_chemical_formula_weight         297.34

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8593(8)
_cell_length_b                   9.5104(12)
_cell_length_c                   14.924(2)
_cell_angle_alpha                71.852(4)
_cell_angle_beta                 81.981(4)
_cell_angle_gamma                89.066(4)
_cell_volume                     782.21(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8031
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.58
_reflns_number_total             3507
_reflns_number_gt                2519
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3507
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1838
_refine_ls_R_factor_gt           0.1588
_refine_ls_wR_factor_ref         0.4894
_refine_ls_wR_factor_gt          0.4646
_refine_ls_goodness_of_fit_ref   2.070
_refine_ls_restrained_S_all      2.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O2 O -0.1896(5) 0.4253(3) 0.4288(2) 0.0483(9) Uani 1 1 d . . .
C6 C -0.1923(6) 0.8248(4) 0.2139(3) 0.0348(9) Uani 1 1 d . . .
N1 N -0.3390(6) 0.9808(4) 0.0732(2) 0.0461(10) Uani 1 1 d . . .
C7 C -0.2020(7) 0.9678(5) 0.1350(3) 0.0388(10) Uani 1 1 d . . .
O3 O 0.4128(6) 1.1010(4) 0.3000(3) 0.0633(11) Uani 1 1 d . . .
C2 C -0.3758(7) 0.6385(4) 0.3554(3) 0.0423(10) Uani 1 1 d . . .
H2 H -0.5027 0.6053 0.4022 0.051 Uiso 1 1 calc R . .
C1 C -0.3822(7) 0.7727(4) 0.2834(3) 0.0419(10) Uani 1 1 d . . .
H1 H -0.5147 0.8281 0.2818 0.050 Uiso 1 1 calc R . .
C3 C -0.1799(7) 0.5548(4) 0.3571(3) 0.0368(9) Uani 1 1 d . . .
C9 C 0.0859(7) 1.1073(4) 0.1840(3) 0.0391(10) Uani 1 1 d . . .
H9 H 0.1026 1.0239 0.2352 0.047 Uiso 1 1 calc R . .
C10 C 0.2237(7) 1.2411(4) 0.1740(3) 0.0406(10) Uani 1 1 d . . .
C5 C 0.0014(7) 0.7412(5) 0.2174(3) 0.0461(11) Uani 1 1 d . . .
H5 H 0.1294 0.7751 0.1714 0.055 Uiso 1 1 calc R . .
C11 C 0.3917(7) 1.2346(5) 0.2328(3) 0.0430(10) Uani 1 1 d . . .
C8 C -0.0588(8) 1.0961(5) 0.1264(3) 0.0478(11) Uani 1 1 d . . .
H8 H -0.0708 1.1795 0.0745 0.057 Uiso 1 1 calc R . .
C15 C 0.1932(9) 1.3758(5) 0.1064(4) 0.0581(13) Uani 1 1 d . . .
H15 H 0.0800 1.3840 0.0672 0.070 Uiso 1 1 calc R . .
C4 C 0.0093(7) 0.6076(5) 0.2881(3) 0.0455(11) Uani 1 1 d . . .
H4 H 0.1424 0.5528 0.2895 0.055 Uiso 1 1 calc R . .
O1 O -0.4614(9) 0.8493(5) 0.0807(3) 0.0929(16) Uani 1 1 d . . .
H1A H -0.5433 0.8662 0.0385 0.139 Uiso 1 1 calc R . .
C17 C 0.0100(8) 0.3363(5) 0.4363(3) 0.0500(11) Uani 1 1 d . . .
H17A H 0.1398 0.3916 0.4438 0.060 Uiso 1 1 calc R . .
H17B H 0.0498 0.3081 0.3791 0.060 Uiso 1 1 calc R . .
C12 C 0.5289(9) 1.3585(5) 0.2231(4) 0.0527(12) Uani 1 1 d . . .
H12 H 0.6402 1.3528 0.2628 0.063 Uiso 1 1 calc R . .
C13 C 0.4967(10) 1.4904(5) 0.1534(4) 0.0621(14) Uani 1 1 d . . .
H13 H 0.5892 1.5730 0.1457 0.074 Uiso 1 1 calc R . .
C14 C 0.3336(10) 1.5005(5) 0.0969(4) 0.0608(14) Uani 1 1 d . . .
H14 H 0.3130 1.5901 0.0511 0.073 Uiso 1 1 calc R . .
C18 C -0.0433(10) 0.2012(5) 0.5210(4) 0.0602(14) Uani 1 1 d . . .
H18A H -0.0780 0.2300 0.5775 0.090 Uiso 1 1 calc R . .
H18B H 0.0876 0.1386 0.5264 0.090 Uiso 1 1 calc R . .
H18C H -0.1738 0.1483 0.5135 0.090 Uiso 1 1 calc R . .
C16 C 0.5673(9) 1.0899(7) 0.3656(4) 0.0659(15) Uani 1 1 d . . .
H16A H 0.7226 1.1014 0.3331 0.099 Uiso 1 1 calc R . .
H16B H 0.5471 0.9947 0.4135 0.099 Uiso 1 1 calc R . .
H16C H 0.5379 1.1661 0.3951 0.099 Uiso 1 1 calc R . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C3 1.352(5) . ?
O2 C17 1.429(5) . ?
C6 C5 1.372(6) . ?
C6 C1 1.391(6) . ?
C6 C7 1.503(5) . ?
N1 C7 1.281(5) . ?
N1 O1 1.417(5) . ?
C7 C8 1.455(6) . ?
O3 C11 1.369(5) . ?
O3 C16 1.404(6) . ?
C2 C3 1.385(5) . ?
C2 C1 1.393(6) . ?
C3 C4 1.385(6) . ?
C9 C8 1.316(6) . ?
C9 C10 1.475(5) . ?
C10 C15 1.389(6) . ?
C10 C11 1.395(6) . ?
C5 C4 1.381(6) . ?
C11 C12 1.396(6) . ?
C15 C14 1.413(6) . ?
C17 C18 1.496(7) . ?
C12 C13 1.388(7) . ?
C13 C14 1.344(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O2 C17 118.5(3) . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 120.7(3) . . ?
C1 C6 C7 120.5(3) . . ?
C7 N1 O1 115.3(3) . . ?
N1 C7 C8 117.8(4) . . ?
N1 C7 C6 120.8(3) . . ?
C8 C7 C6 121.5(3) . . ?
C11 O3 C16 119.0(4) . . ?
C3 C2 C1 119.7(4) . . ?
C6 C1 C2 120.7(4) . . ?
O2 C3 C4 124.8(3) . . ?
O2 C3 C2 115.8(3) . . ?
C4 C3 C2 119.3(4) . . ?
C8 C9 C10 125.5(4) . . ?
C15 C10 C11 118.0(4) . . ?
C15 C10 C9 121.8(4) . . ?
C11 C10 C9 120.2(4) . . ?
C6 C5 C4 121.1(3) . . ?
O3 C11 C10 116.3(4) . . ?
O3 C11 C12 122.3(4) . . ?
C10 C11 C12 121.4(4) . . ?
C9 C8 C7 127.2(4) . . ?
C10 C15 C14 120.2(4) . . ?
C5 C4 C3 120.4(3) . . ?
O2 C17 C18 108.2(4) . . ?
C13 C12 C11 118.9(4) . . ?
C14 C13 C12 121.0(4) . . ?
C13 C14 C15 120.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         3.482
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.143
_database_code_depnum_ccdc_archive 'CCDC 989499'
