# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_P1
_database_code_depnum_ccdc_archive 'CCDC 1456630'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)acrylonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 N2 O4'
_chemical_formula_sum            'C17 H14 N2 O4'
_chemical_formula_weight         310.30

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2321(4)
_cell_length_b                   11.9576(5)
_cell_length_c                   12.2700(5)
_cell_angle_alpha                91.0010(10)
_cell_angle_beta                 99.5610(10)
_cell_angle_gamma                100.1880(10)
_cell_volume                     1455.36(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.42

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28719
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         25.696
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5536
_reflns_number_gt                4472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.7891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5536
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.13916(11) 1.06544(10) 0.46693(9) 0.0184(3) Uani 1 1 d . . . . .
O3 O 0.29791(11) 1.02189(10) 0.63927(9) 0.0196(3) Uani 1 1 d . . . . .
O3A O 1.16155(12) 0.17203(10) 0.79263(9) 0.0193(3) Uani 1 1 d . . . . .
O4A O 1.23059(12) 0.06432(10) 0.96591(9) 0.0201(3) Uani 1 1 d . . . . .
O2A O 0.46111(13) 0.73842(11) 1.13860(10) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.91534(13) 0.31987(11) 0.43249(11) 0.0299(3) Uani 1 1 d . . . . .
O1 O 0.78187(13) 0.29564(11) 0.27314(10) 0.0287(3) Uani 1 1 d . . . . .
O1A O 0.44450(13) 0.80172(11) 0.97355(11) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.65234(14) 0.78768(12) 0.68573(11) 0.0197(3) Uani 1 1 d . . . . .
N1A N 0.48940(14) 0.74127(12) 1.04468(12) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.82145(15) 0.34291(12) 0.36620(12) 0.0216(3) Uani 1 1 d . . . . .
N2A N 0.94727(16) 0.50689(13) 0.76041(12) 0.0269(4) Uani 1 1 d . . . . .
C7 C 0.55892(16) 0.69984(13) 0.48751(13) 0.0149(3) Uani 1 1 d . . . . .
C12 C 0.30226(16) 0.96179(13) 0.54497(13) 0.0158(3) Uani 1 1 d . . . . .
C11 C 0.38343(16) 0.88253(14) 0.53722(13) 0.0160(3) Uani 1 1 d . . . . .
H11 H 0.4421 0.8666 0.6013 0.019 Uiso 1 1 calc R U . . .
C6 C 0.63186(16) 0.44606(14) 0.33462(13) 0.0169(4) Uani 1 1 d . . . . .
H6 H 0.5939 0.3976 0.2708 0.020 Uiso 1 1 calc R U . . .
C4 C 0.62489(16) 0.60576(13) 0.45725(13) 0.0145(3) Uani 1 1 d . . . . .
C13 C 0.21416(16) 0.98619(13) 0.45020(13) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.75246(16) 0.43247(13) 0.39884(14) 0.0172(4) Uani 1 1 d . . . . .
C3A C 0.70052(16) 0.60077(14) 0.88623(13) 0.0162(3) Uani 1 1 d . . . . .
H3A H 0.7270 0.6041 0.8156 0.019 Uiso 1 1 calc R U . . .
C11A C 1.00927(16) 0.26289(13) 0.88152(13) 0.0162(3) Uani 1 1 d . . . . .
H11A H 0.9862 0.3048 0.8184 0.019 Uiso 1 1 calc R U . . .
C7A C 0.83535(16) 0.44709(14) 0.93034(13) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.56799(16) 0.53115(14) 0.36499(13) 0.0157(3) Uani 1 1 d . . . . .
H5 H 0.4839 0.5395 0.3228 0.019 Uiso 1 1 calc R U . . .
C8 C 0.60907(16) 0.75016(13) 0.59758(13) 0.0145(3) Uani 1 1 d . . . . .
C9 C 0.46060(16) 0.73907(14) 0.41856(13) 0.0166(3) Uani 1 1 d . . . . .
H9 H 0.4407 0.7040 0.3462 0.020 Uiso 1 1 calc R U . . .
C10 C 0.38059(16) 0.82443(14) 0.43495(13) 0.0156(3) Uani 1 1 d . . . . .
C14A C 1.07384(17) 0.13766(14) 1.06564(13) 0.0179(4) Uani 1 1 d . . . . .
H14A H 1.0946 0.0940 1.1281 0.022 Uiso 1 1 calc R U . . .
C3 C 0.74535(16) 0.58745(14) 0.52085(13) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.7845 0.6357 0.5845 0.022 Uiso 1 1 calc R U . . .
C1A C 0.57932(16) 0.66660(13) 1.01625(13) 0.0163(3) Uani 1 1 d . . . . .
C4A C 0.74630(16) 0.52351(14) 0.96054(13) 0.0156(3) Uani 1 1 d . . . . .
C2A C 0.61736(16) 0.67268(14) 0.91311(13) 0.0169(4) Uani 1 1 d . . . . .
H2A H 0.5870 0.7251 0.8619 0.020 Uiso 1 1 calc R U . . .
C14 C 0.21099(16) 0.92940(14) 0.34982(13) 0.0170(4) Uani 1 1 d . . . . .
H14 H 0.1526 0.9455 0.2857 0.020 Uiso 1 1 calc R U . . .
C6A C 0.62449(16) 0.59289(14) 1.09282(13) 0.0171(4) Uani 1 1 d . . . . .
H6A H 0.5984 0.5911 1.1637 0.021 Uiso 1 1 calc R U . . .
C15A C 0.98284(16) 0.21060(14) 1.06669(13) 0.0166(3) Uani 1 1 d . . . . .
H15A H 0.9415 0.2161 1.1299 0.020 Uiso 1 1 calc R U . . .
C2 C 0.80865(17) 0.50053(14) 0.49306(14) 0.0187(4) Uani 1 1 d . . . . .
H2 H 0.8893 0.4879 0.5379 0.022 Uiso 1 1 calc R U . . .
C10A C 0.95087(16) 0.27613(14) 0.97656(13) 0.0164(3) Uani 1 1 d . . . . .
C8A C 0.89735(17) 0.47816(14) 0.83505(13) 0.0176(4) Uani 1 1 d . . . . .
C12A C 1.09907(16) 0.18999(13) 0.87942(13) 0.0152(3) Uani 1 1 d . . . . .
C15 C 0.29255(16) 0.84926(14) 0.34258(13) 0.0171(4) Uani 1 1 d . . . . .
H15 H 0.2884 0.8106 0.2735 0.020 Uiso 1 1 calc R U . . .
C13A C 1.13506(16) 0.12794(14) 0.97361(13) 0.0157(3) Uani 1 1 d . . . . .
C5A C 0.70781(16) 0.52187(14) 1.06558(13) 0.0172(4) Uani 1 1 d . . . . .
H5A H 0.7396 0.4713 1.1182 0.021 Uiso 1 1 calc R U . . .
C9A C 0.86169(16) 0.35572(14) 0.98870(13) 0.0175(4) Uani 1 1 d . . . . .
H9A H 0.8131 0.3413 1.0481 0.021 Uiso 1 1 calc R U . . .
C17 C 0.04121(17) 1.08728(15) 0.37523(14) 0.0200(4) Uani 1 1 d . . . . .
H17A H 0.0874 1.1196 0.3160 0.030 Uiso 1 1 calc R U . . .
H17B H -0.0112 1.1412 0.3995 0.030 Uiso 1 1 calc R U . . .
H17C H -0.0194 1.0159 0.3476 0.030 Uiso 1 1 calc R U . . .
C16A C 1.13509(18) 0.23650(15) 0.69634(13) 0.0202(4) Uani 1 1 d . . . . .
H16A H 1.0384 0.2201 0.6662 0.030 Uiso 1 1 calc R U . . .
H16B H 1.1857 0.2155 0.6404 0.030 Uiso 1 1 calc R U . . .
H16C H 1.1631 0.3179 0.7167 0.030 Uiso 1 1 calc R U . . .
C16 C 0.37666(18) 0.99495(15) 0.74008(13) 0.0216(4) Uani 1 1 d . . . . .
H16D H 0.3503 0.9141 0.7530 0.032 Uiso 1 1 calc R U . . .
H16E H 0.3610 1.0409 0.8019 0.032 Uiso 1 1 calc R U . . .
H16F H 0.4725 1.0114 0.7342 0.032 Uiso 1 1 calc R U . . .
C17A C 1.27675(18) 0.00641(15) 1.06245(14) 0.0220(4) Uani 1 1 d . . . . .
H17D H 1.3118 0.0619 1.1248 0.033 Uiso 1 1 calc R U . . .
H17E H 1.3484 -0.0334 1.0478 0.033 Uiso 1 1 calc R U . . .
H17F H 1.2015 -0.0488 1.0806 0.033 Uiso 1 1 calc R U . . .


_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
O4 C13 1.3534(19) . ?
O4 C17 1.4376(19) . ?
O3 C12 1.3625(19) . ?
O3 C16 1.435(2) . ?
O3A C12A 1.3622(19) . ?
O3A C16A 1.436(2) . ?
O4A C13A 1.354(2) . ?
O4A C17A 1.437(2) . ?
O2A N1A 1.2336(18) . ?
O2 N1 1.2257(19) . ?
O1 N1 1.2370(19) . ?
O1A N1A 1.2255(19) . ?
N2 C8 1.149(2) . ?
N1A C1A 1.467(2) . ?
N1 C1 1.467(2) . ?
N2A C8A 1.150(2) . ?
C7 C9 1.359(2) . ?
C7 C8 1.443(2) . ?
C7 C4 1.482(2) . ?
C12 C11 1.378(2) . ?
C12 C13 1.417(2) . ?
C11 C10 1.417(2) . ?
C11 H11 0.9500 . ?
C6 C5 1.380(2) . ?
C6 C1 1.387(2) . ?
C6 H6 0.9500 . ?
C4 C3 1.399(2) . ?
C4 C5 1.407(2) . ?
C13 C14 1.389(2) . ?
C1 C2 1.382(2) . ?
C3A C2A 1.384(2) . ?
C3A C4A 1.395(2) . ?
C3A H3A 0.9500 . ?
C11A C12A 1.377(2) . ?
C11A C10A 1.414(2) . ?
C11A H11A 0.9500 . ?
C7A C9A 1.359(2) . ?
C7A C8A 1.444(2) . ?
C7A C4A 1.482(2) . ?
C5 H5 0.9500 . ?
C9 C10 1.448(2) . ?
C9 H9 0.9500 . ?
C10 C15 1.397(2) . ?
C14A C15A 1.385(2) . ?
C14A C13A 1.392(2) . ?
C14A H14A 0.9500 . ?
C3 C2 1.384(2) . ?
C3 H3 0.9500 . ?
C1A C6A 1.379(2) . ?
C1A C2A 1.384(2) . ?
C4A C5A 1.408(2) . ?
C2A H2A 0.9500 . ?
C14 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C6A C5A 1.379(2) . ?
C6A H6A 0.9500 . ?
C15A C10A 1.395(2) . ?
C15A H15A 0.9500 . ?
C2 H2 0.9500 . ?
C10A C9A 1.452(2) . ?
C12A C13A 1.417(2) . ?
C15 H15 0.9500 . ?
C5A H5A 0.9500 . ?
C9A H9A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?

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
C13 O4 C17 117.47(12) . . ?
C12 O3 C16 117.55(13) . . ?
C12A O3A C16A 117.70(13) . . ?
C13A O4A C17A 117.20(13) . . ?
O1A N1A O2A 123.40(15) . . ?
O1A N1A C1A 118.45(14) . . ?
O2A N1A C1A 118.14(14) . . ?
O2 N1 O1 123.93(15) . . ?
O2 N1 C1 118.06(14) . . ?
O1 N1 C1 118.01(14) . . ?
C9 C7 C8 121.24(15) . . ?
C9 C7 C4 124.12(14) . . ?
C8 C7 C4 114.63(14) . . ?
O3 C12 C11 125.16(15) . . ?
O3 C12 C13 114.66(14) . . ?
C11 C12 C13 120.18(14) . . ?
C12 C11 C10 120.86(15) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C5 C6 C1 118.84(15) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C3 C4 C5 117.82(15) . . ?
C3 C4 C7 120.82(14) . . ?
C5 C4 C7 121.35(14) . . ?
O4 C13 C14 125.49(14) . . ?
O4 C13 C12 115.35(14) . . ?
C14 C13 C12 119.16(15) . . ?
C2 C1 C6 121.70(15) . . ?
C2 C1 N1 119.27(15) . . ?
C6 C1 N1 119.03(14) . . ?
C2A C3A C4A 121.48(15) . . ?
C2A C3A H3A 119.3 . . ?
C4A C3A H3A 119.3 . . ?
C12A C11A C10A 120.82(15) . . ?
C12A C11A H11A 119.6 . . ?
C10A C11A H11A 119.6 . . ?
C9A C7A C8A 121.23(15) . . ?
C9A C7A C4A 123.47(15) . . ?
C8A C7A C4A 115.28(14) . . ?
C6 C5 C4 121.30(15) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N2 C8 C7 177.54(18) . . ?
C7 C9 C10 131.91(15) . . ?
C7 C9 H9 114.0 . . ?
C10 C9 H9 114.0 . . ?
C15 C10 C11 118.10(15) . . ?
C15 C10 C9 116.85(14) . . ?
C11 C10 C9 125.04(15) . . ?
C15A C14A C13A 120.33(15) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C2 C3 C4 121.45(15) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C6A C1A C2A 121.69(16) . . ?
C6A C1A N1A 119.41(14) . . ?
C2A C1A N1A 118.90(15) . . ?
C3A C4A C5A 118.15(15) . . ?
C3A C4A C7A 120.75(14) . . ?
C5A C4A C7A 121.09(15) . . ?
C3A C2A C1A 118.58(15) . . ?
C3A C2A H2A 120.7 . . ?
C1A C2A H2A 120.7 . . ?
C15 C14 C13 120.43(15) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C5A C6A C1A 119.36(15) . . ?
C5A C6A H6A 120.3 . . ?
C1A C6A H6A 120.3 . . ?
C14A C15A C10A 121.16(15) . . ?
C14A C15A H15A 119.4 . . ?
C10A C15A H15A 119.4 . . ?
C1 C2 C3 118.79(15) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C15A C10A C11A 118.38(15) . . ?
C15A C10A C9A 116.95(15) . . ?
C11A C10A C9A 124.65(15) . . ?
N2A C8A C7A 177.56(18) . . ?
O3A C12A C11A 125.33(14) . . ?
O3A C12A C13A 114.66(14) . . ?
C11A C12A C13A 120.00(14) . . ?
C14 C15 C10 121.28(15) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
O4A C13A C14A 125.32(15) . . ?
O4A C13A C12A 115.47(14) . . ?
C14A C13A C12A 119.20(15) . . ?
C6A C5A C4A 120.71(15) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C7A C9A C10A 131.52(15) . . ?
C7A C9A H9A 114.2 . . ?
C10A C9A H9A 114.2 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3A C16A H16A 109.5 . . ?
O3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O3 C16 H16D 109.5 . . ?
O3 C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
O3 C16 H16F 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
O4A C17A H17D 109.5 . . ?
O4A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
O4A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.046

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_P2
_database_code_depnum_ccdc_archive 'CCDC 1456631'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)acrylonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 N2 O4'
_chemical_formula_sum            'C17 H14 N2 O4'
_chemical_formula_weight         310.30

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6636(4)
_cell_length_b                   11.9452(6)
_cell_length_c                   14.3305(7)
_cell_angle_alpha                100.527(2)
_cell_angle_beta                 90.917(2)
_cell_angle_gamma                95.640(2)
_cell_volume                     1450.15(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.42

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38022
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         25.698
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5517
_reflns_number_gt                4227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+1.8370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0026(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5517
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.4860(2) 0.62570(15) -0.14556(13) 0.0211(4) Uani 1 1 d . . . . .
O3A O 0.3761(2) 0.20646(15) 0.27899(13) 0.0220(5) Uani 1 1 d . . . . .
O4 O 0.4460(2) 0.46303(15) -0.28969(12) 0.0207(4) Uani 1 1 d . . . . .
O4A O 0.5028(2) 0.02938(16) 0.19937(13) 0.0273(5) Uani 1 1 d . . . . .
O2A O -0.1430(2) -0.09926(17) 0.96373(14) 0.0295(5) Uani 1 1 d . . . . .
O2 O -0.3273(2) 0.25839(18) 0.41307(14) 0.0302(5) Uani 1 1 d . . . . .
O1A O -0.2298(3) 0.06689(19) 0.98424(14) 0.0344(5) Uani 1 1 d . . . . .
O1 O -0.2666(3) 0.42857(18) 0.49526(14) 0.0339(5) Uani 1 1 d . . . . .
N1A N -0.1592(3) -0.0074(2) 0.93867(16) 0.0232(5) Uani 1 1 d . . . . .
N1 N -0.2592(3) 0.3558(2) 0.42386(17) 0.0240(6) Uani 1 1 d . . . . .
N2 N 0.2986(3) 0.6631(2) 0.17925(16) 0.0248(6) Uani 1 1 d . . . . .
N2A N 0.0042(3) 0.2443(2) 0.52995(17) 0.0273(6) Uani 1 1 d . . . . .
C12A C 0.3687(3) 0.1182(2) 0.32796(18) 0.0155(6) Uani 1 1 d . . . . .
C12 C 0.3929(3) 0.5325(2) -0.13141(18) 0.0149(5) Uani 1 1 d . . . . .
C7 C 0.1281(3) 0.4703(2) 0.12847(18) 0.0150(5) Uani 1 1 d . . . . .
C9 C 0.1365(3) 0.4046(2) 0.04218(18) 0.0175(6) Uani 1 1 d . . . . .
H9 H 0.0751 0.3349 0.0341 0.021 Uiso 1 1 calc R U . . .
C4 C 0.0246(3) 0.4405(2) 0.20422(18) 0.0163(6) Uani 1 1 d . . . . .
C11 C 0.3197(3) 0.5229(2) -0.04835(18) 0.0160(6) Uani 1 1 d . . . . .
H11 H 0.3335 0.5830 0.0033 0.019 Uiso 1 1 calc R U . . .
C3 C 0.0396(3) 0.5062(2) 0.29543(18) 0.0183(6) Uani 1 1 d . . . . .
H3 H 0.1143 0.5689 0.3083 0.022 Uiso 1 1 calc R U . . .
C1 C -0.1622(3) 0.3851(2) 0.34728(19) 0.0191(6) Uani 1 1 d . . . . .
C13 C 0.3716(3) 0.4426(2) -0.21111(18) 0.0170(6) Uani 1 1 d . . . . .
C15A C 0.3679(3) -0.0709(2) 0.41517(18) 0.0168(6) Uani 1 1 d . . . . .
H15A H 0.3692 -0.1339 0.4447 0.020 Uiso 1 1 calc R U . . .
C10 C 0.2234(3) 0.4221(2) -0.04093(18) 0.0170(6) Uani 1 1 d . . . . .
C10A C 0.2939(3) 0.0218(2) 0.45750(18) 0.0175(6) Uani 1 1 d . . . . .
C11A C 0.2957(3) 0.1178(2) 0.41222(19) 0.0188(6) Uani 1 1 d . . . . .
H11A H 0.2471 0.1811 0.4398 0.023 Uiso 1 1 calc R U . . .
C8A C 0.0537(3) 0.1708(2) 0.55745(18) 0.0173(6) Uani 1 1 d . . . . .
C1A C -0.0886(3) 0.0131(2) 0.85052(18) 0.0187(6) Uani 1 1 d . . . . .
C2A C -0.1173(3) 0.1111(2) 0.81702(18) 0.0188(6) Uani 1 1 d . . . . .
H2A H -0.1797 0.1628 0.8500 0.023 Uiso 1 1 calc R U . . .
C4A C 0.0420(3) 0.0540(2) 0.68275(18) 0.0178(6) Uani 1 1 d . . . . .
C8 C 0.2234(3) 0.5779(2) 0.15502(18) 0.0175(6) Uani 1 1 d . . . . .
C3A C -0.0513(3) 0.1303(2) 0.73362(19) 0.0190(6) Uani 1 1 d . . . . .
H3A H -0.0696 0.1960 0.7108 0.023 Uiso 1 1 calc R U . . .
C14A C 0.4404(3) -0.0716(2) 0.32938(19) 0.0195(6) Uani 1 1 d . . . . .
H14A H 0.4893 -0.1348 0.3019 0.023 Uiso 1 1 calc R U . . .
C14 C 0.2789(3) 0.3433(2) -0.20379(19) 0.0209(6) Uani 1 1 d . . . . .
H14 H 0.2655 0.2829 -0.2553 0.025 Uiso 1 1 calc R U . . .
C5 C -0.0904(3) 0.3475(2) 0.18602(18) 0.0177(6) Uani 1 1 d . . . . .
H5 H -0.1048 0.3046 0.1249 0.021 Uiso 1 1 calc R U . . .
C6 C -0.1829(3) 0.3186(2) 0.25765(19) 0.0186(6) Uani 1 1 d . . . . .
H6 H -0.2575 0.2557 0.2456 0.022 Uiso 1 1 calc R U . . .
C13A C 0.4400(3) 0.0221(2) 0.28462(18) 0.0189(6) Uani 1 1 d . . . . .
C9A C 0.2188(3) 0.0143(2) 0.54707(19) 0.0216(6) Uani 1 1 d . . . . .
H9A H 0.2498 -0.0432 0.5769 0.026 Uiso 1 1 calc R U . . .
C2 C -0.0546(3) 0.4799(2) 0.36732(19) 0.0215(6) Uani 1 1 d . . . . .
H2 H -0.0454 0.5252 0.4277 0.026 Uiso 1 1 calc R U . . .
C7A C 0.1119(3) 0.0764(2) 0.59433(19) 0.0217(6) Uani 1 1 d . . . . .
C15 C 0.2065(3) 0.3344(2) -0.11968(19) 0.0209(6) Uani 1 1 d . . . . .
H15 H 0.1444 0.2674 -0.1158 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4974(3) 0.7255(2) -0.07258(19) 0.0230(6) Uani 1 1 d . . . . .
H16A H 0.3956 0.7484 -0.0594 0.035 Uiso 1 1 calc R U . . .
H16B H 0.5604 0.7864 -0.0933 0.035 Uiso 1 1 calc R U . . .
H16C H 0.5438 0.7088 -0.0161 0.035 Uiso 1 1 calc R U . . .
C5A C 0.0670(3) -0.0448(2) 0.7187(2) 0.0256(7) Uani 1 1 d . . . . .
H5A H 0.1282 -0.0976 0.6859 0.031 Uiso 1 1 calc R U . . .
C6A C 0.0017(4) -0.0643(2) 0.80201(19) 0.0257(7) Uani 1 1 d . . . . .
H6A H 0.0189 -0.1300 0.8253 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4248(4) 0.3754(2) -0.37297(19) 0.0262(7) Uani 1 1 d . . . . .
H17A H 0.4633 0.3069 -0.3601 0.039 Uiso 1 1 calc R U . . .
H17B H 0.4805 0.4006 -0.4240 0.039 Uiso 1 1 calc R U . . .
H17C H 0.3163 0.3601 -0.3906 0.039 Uiso 1 1 calc R U . . .
C17A C 0.5666(4) -0.0695(2) 0.1495(2) 0.0288(7) Uani 1 1 d . . . . .
H17D H 0.6525 -0.0859 0.1862 0.043 Uiso 1 1 calc R U . . .
H17E H 0.6017 -0.0552 0.0892 0.043 Uiso 1 1 calc R U . . .
H17F H 0.4885 -0.1337 0.1398 0.043 Uiso 1 1 calc R U . . .
C16A C 0.3102(4) 0.3076(2) 0.3224(2) 0.0265(7) Uani 1 1 d . . . . .
H16D H 0.2017 0.2893 0.3311 0.040 Uiso 1 1 calc R U . . .
H16E H 0.3233 0.3638 0.2823 0.040 Uiso 1 1 calc R U . . .
H16F H 0.3616 0.3376 0.3830 0.040 Uiso 1 1 calc R U . . .


_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
O3 C12 1.358(3) . ?
O3 C16 1.429(3) . ?
O3A C12A 1.367(3) . ?
O3A C16A 1.430(3) . ?
O4 C13 1.355(3) . ?
O4 C17 1.432(3) . ?
O4A C13A 1.359(3) . ?
O4A C17A 1.430(3) . ?
O2A N1A 1.235(3) . ?
O2 N1 1.234(3) . ?
O1A N1A 1.223(3) . ?
O1 N1 1.222(3) . ?
N1A C1A 1.462(3) . ?
N1 C1 1.464(3) . ?
N2 C8 1.146(3) . ?
N2A C8A 1.143(3) . ?
C12A C11A 1.372(4) . ?
C12A C13A 1.405(4) . ?
C12 C11 1.375(3) . ?
C12 C13 1.413(4) . ?
C7 C9 1.345(4) . ?
C7 C8 1.443(4) . ?
C7 C4 1.489(3) . ?
C9 C10 1.456(3) . ?
C9 H9 0.9300 . ?
C4 C3 1.393(4) . ?
C4 C5 1.401(4) . ?
C11 C10 1.418(4) . ?
C11 H11 0.9300 . ?
C3 C2 1.386(4) . ?
C3 H3 0.9300 . ?
C1 C2 1.378(4) . ?
C1 C6 1.380(4) . ?
C13 C14 1.387(4) . ?
C15A C10A 1.382(4) . ?
C15A C14A 1.389(4) . ?
C15A H15A 0.9300 . ?
C10 C15 1.387(4) . ?
C10A C11A 1.416(4) . ?
C10A C9A 1.462(4) . ?
C11A H11A 0.9300 . ?
C8A C7A 1.458(4) . ?
C1A C6A 1.369(4) . ?
C1A C2A 1.386(4) . ?
C2A C3A 1.380(4) . ?
C2A H2A 0.9300 . ?
C4A C3A 1.392(4) . ?
C4A C5A 1.405(4) . ?
C4A C7A 1.470(4) . ?
C3A H3A 0.9300 . ?
C14A C13A 1.388(4) . ?
C14A H14A 0.9300 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9A C7A 1.356(4) . ?
C9A H9A 0.9300 . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C5A C6A 1.377(4) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?

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
C12 O3 C16 117.93(19) . . ?
C12A O3A C16A 116.77(19) . . ?
C13 O4 C17 117.2(2) . . ?
C13A O4A C17A 117.4(2) . . ?
O1A N1A O2A 123.3(2) . . ?
O1A N1A C1A 118.8(2) . . ?
O2A N1A C1A 117.9(2) . . ?
O1 N1 O2 123.7(2) . . ?
O1 N1 C1 118.3(2) . . ?
O2 N1 C1 118.0(2) . . ?
O3A C12A C11A 124.8(2) . . ?
O3A C12A C13A 115.0(2) . . ?
C11A C12A C13A 120.2(2) . . ?
O3 C12 C11 124.8(2) . . ?
O3 C12 C13 114.7(2) . . ?
C11 C12 C13 120.5(2) . . ?
C9 C7 C8 121.2(2) . . ?
C9 C7 C4 124.6(2) . . ?
C8 C7 C4 114.2(2) . . ?
C7 C9 C10 132.1(2) . . ?
C7 C9 H9 114.0 . . ?
C10 C9 H9 114.0 . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 C7 120.2(2) . . ?
C5 C4 C7 121.5(2) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C2 C1 C6 122.3(2) . . ?
C2 C1 N1 118.4(2) . . ?
C6 C1 N1 119.3(2) . . ?
O4 C13 C14 125.6(2) . . ?
O4 C13 C12 115.2(2) . . ?
C14 C13 C12 119.1(2) . . ?
C10A C15A C14A 121.3(2) . . ?
C10A C15A H15A 119.4 . . ?
C14A C15A H15A 119.4 . . ?
C15 C10 C11 117.8(2) . . ?
C15 C10 C9 117.1(2) . . ?
C11 C10 C9 125.0(2) . . ?
C15A C10A C11A 118.5(2) . . ?
C15A C10A C9A 117.5(2) . . ?
C11A C10A C9A 124.1(2) . . ?
C12A C11A C10A 120.6(2) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
N2A C8A C7A 178.0(3) . . ?
C6A C1A C2A 121.3(2) . . ?
C6A C1A N1A 120.2(2) . . ?
C2A C1A N1A 118.5(2) . . ?
C3A C2A C1A 118.6(2) . . ?
C3A C2A H2A 120.7 . . ?
C1A C2A H2A 120.7 . . ?
C3A C4A C5A 117.8(2) . . ?
C3A C4A C7A 120.8(2) . . ?
C5A C4A C7A 121.3(2) . . ?
N2 C8 C7 177.7(3) . . ?
C2A C3A C4A 121.7(2) . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A H3A 119.1 . . ?
C13A C14A C15A 120.0(2) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C1 C6 C5 118.6(3) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
O4A C13A C14A 125.1(2) . . ?
O4A C13A C12A 115.5(2) . . ?
C14A C13A C12A 119.4(2) . . ?
C7A C9A C10A 131.3(3) . . ?
C7A C9A H9A 114.4 . . ?
C10A C9A H9A 114.4 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C9A C7A C8A 120.9(2) . . ?
C9A C7A C4A 124.4(2) . . ?
C8A C7A C4A 114.7(2) . . ?
C14 C15 C10 122.2(2) . . ?
C14 C15 H15 118.9 . . ?
C10 C15 H15 118.9 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6A C5A C4A 120.7(3) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C1A C6A C5A 119.9(3) . . ?
C1A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4A C17A H17D 109.5 . . ?
O4A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
O4A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O3A C16A H16D 109.5 . . ?
O3A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
O3A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_P3
_database_code_depnum_ccdc_archive 'CCDC 1456632'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)acrylonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 N2 O4'
_chemical_formula_sum            'C17 H14 N2 O4'
_chemical_formula_weight         310.30

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6956(2)
_cell_length_b                   12.3234(4)
_cell_length_c                   15.6647(5)
_cell_angle_alpha                82.0790(10)
_cell_angle_beta                 86.3800(10)
_cell_angle_gamma                84.4590(10)
_cell_volume                     1462.66(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.35

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42858
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.262
_diffrn_reflns_theta_max         25.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5556
_reflns_number_gt                4516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+1.0211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5556
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.54871(17) 0.46896(10) 1.24743(8) 0.0212(3) Uani 1 1 d . . . . .
O3A O 0.61805(17) 0.20451(10) 0.72615(8) 0.0216(3) Uani 1 1 d . . . . .
O3 O 0.53181(16) 0.63816(10) 1.13146(8) 0.0191(3) Uani 1 1 d . . . . .
O4A O 0.50211(18) 0.03218(10) 0.81304(8) 0.0232(3) Uani 1 1 d . . . . .
O2 O 1.35528(19) 0.27933(13) 0.54913(9) 0.0342(4) Uani 1 1 d . . . . .
O2A O 1.1113(2) -0.13688(13) 0.07073(10) 0.0392(4) Uani 1 1 d . . . . .
O1A O 1.1911(2) 0.02748(14) 0.03597(9) 0.0385(4) Uani 1 1 d . . . . .
O1 O 1.2900(2) 0.44311(14) 0.48273(9) 0.0402(4) Uani 1 1 d . . . . .
N2 N 0.7351(2) 0.68942(13) 0.82548(10) 0.0238(4) Uani 1 1 d . . . . .
N1 N 1.2833(2) 0.37294(15) 0.54644(11) 0.0265(4) Uani 1 1 d . . . . .
N1A N 1.1214(2) -0.04214(14) 0.08605(11) 0.0275(4) Uani 1 1 d . . . . .
N2A N 0.9825(2) 0.24048(14) 0.45768(11) 0.0303(4) Uani 1 1 d . . . . .
C10 C 0.7853(2) 0.43875(14) 1.00432(11) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.8871(2) 0.49195(14) 0.84612(11) 0.0154(4) Uani 1 1 d . . . . .
C4 C 0.9902(2) 0.46081(14) 0.76849(11) 0.0156(4) Uani 1 1 d . . . . .
C13 C 0.6280(2) 0.45291(14) 1.16984(11) 0.0162(4) Uani 1 1 d . . . . .
C12 C 0.6192(2) 0.54538(14) 1.10571(11) 0.0162(4) Uani 1 1 d . . . . .
C12A C 0.6247(2) 0.11517(14) 0.68285(12) 0.0170(4) Uani 1 1 d . . . . .
C8A C 0.9252(2) 0.16438(15) 0.44047(11) 0.0185(4) Uani 1 1 d . . . . .
C5 C 1.1139(2) 0.36913(14) 0.77408(11) 0.0174(4) Uani 1 1 d . . . . .
H5 H 1.1322 0.3264 0.8285 0.021 Uiso 1 1 calc R U . . .
C15 C 0.7931(2) 0.34833(14) 1.06836(12) 0.0181(4) Uani 1 1 d . . . . .
H15 H 0.8526 0.2807 1.0558 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6969(2) 0.53850(14) 1.02484(11) 0.0169(4) Uani 1 1 d . . . . .
H11 H 0.6910 0.6015 0.9823 0.020 Uiso 1 1 calc R U . . .
C14 C 0.7155(2) 0.35500(14) 1.15031(12) 0.0184(4) Uani 1 1 d . . . . .
H14 H 0.7224 0.2923 1.1930 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8021(2) 0.60166(15) 0.83630(11) 0.0168(4) Uani 1 1 d . . . . .
C13A C 0.5578(2) 0.02140(15) 0.73027(11) 0.0174(4) Uani 1 1 d . . . . .
C6 C 1.2092(2) 0.33992(15) 0.70221(12) 0.0193(4) Uani 1 1 d . . . . .
H6 H 1.2921 0.2773 0.7066 0.023 Uiso 1 1 calc R U . . .
C3 C 0.9686(2) 0.52363(15) 0.68796(12) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.8859 0.5863 0.6829 0.023 Uiso 1 1 calc R U . . .
C14A C 0.5556(2) -0.07309(14) 0.69173(12) 0.0189(4) Uani 1 1 d . . . . .
H14A H 0.5096 -0.1364 0.7232 0.023 Uiso 1 1 calc R U . . .
C2 C 1.0655(2) 0.49617(15) 0.61538(12) 0.0215(4) Uani 1 1 d . . . . .
H2 H 1.0520 0.5402 0.5611 0.026 Uiso 1 1 calc R U . . .
C3A C 1.0011(2) 0.11658(15) 0.26973(12) 0.0208(4) Uani 1 1 d . . . . .
H3A H 1.0129 0.1877 0.2844 0.025 Uiso 1 1 calc R U . . .
C1 C 1.1822(2) 0.40338(16) 0.62348(12) 0.0204(4) Uani 1 1 d . . . . .
C9 C 0.8714(2) 0.42317(14) 0.92104(11) 0.0167(4) Uani 1 1 d . . . . .
H9 H 0.9270 0.3513 0.9187 0.020 Uiso 1 1 calc R U . . .
C15A C 0.6201(2) -0.07549(14) 0.60752(12) 0.0182(4) Uani 1 1 d . . . . .
H15A H 0.6168 -0.1406 0.5817 0.022 Uiso 1 1 calc R U . . .
C4A C 0.9215(2) 0.03965(14) 0.32968(12) 0.0181(4) Uani 1 1 d . . . . .
C7A C 0.8614(2) 0.06711(14) 0.41629(12) 0.0196(4) Uani 1 1 d . . . . .
C10A C 0.6900(2) 0.01577(14) 0.55977(12) 0.0179(4) Uani 1 1 d . . . . .
C1A C 1.0466(2) -0.01230(16) 0.16927(12) 0.0213(4) Uani 1 1 d . . . . .
C11A C 0.6896(2) 0.11216(15) 0.59901(12) 0.0192(4) Uani 1 1 d . . . . .
H11A H 0.7345 0.1757 0.5674 0.023 Uiso 1 1 calc R U . . .
C16A C 0.6903(2) 0.30126(15) 0.68230(13) 0.0232(4) Uani 1 1 d . . . . .
H16A H 0.8150 0.2843 0.6683 0.035 Uiso 1 1 calc R U . . .
H16B H 0.6756 0.3594 0.7197 0.035 Uiso 1 1 calc R U . . .
H16C H 0.6297 0.3262 0.6290 0.035 Uiso 1 1 calc R U . . .
C2A C 1.0629(2) 0.09114(16) 0.18940(12) 0.0219(4) Uani 1 1 d . . . . .
H2A H 1.1158 0.1443 0.1488 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5633(3) 0.37901(16) 1.31578(12) 0.0246(4) Uani 1 1 d . . . . .
H17A H 0.5039 0.3178 1.3009 0.037 Uiso 1 1 calc R U . . .
H17B H 0.5091 0.4026 1.3693 0.037 Uiso 1 1 calc R U . . .
H17C H 0.6870 0.3550 1.3239 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5350(3) 0.73779(15) 1.07274(12) 0.0226(4) Uani 1 1 d . . . . .
H16D H 0.6565 0.7522 1.0564 0.034 Uiso 1 1 calc R U . . .
H16E H 0.4766 0.7990 1.1005 0.034 Uiso 1 1 calc R U . . .
H16F H 0.4742 0.7304 1.0210 0.034 Uiso 1 1 calc R U . . .
C6A C 0.9673(3) -0.08990(16) 0.22631(13) 0.0268(5) Uani 1 1 d . . . . .
H6A H 0.9561 -0.1608 0.2110 0.032 Uiso 1 1 calc R U . . .
C9A C 0.7567(2) 0.00488(15) 0.47164(12) 0.0197(4) Uani 1 1 d . . . . .
H9A H 0.7203 -0.0566 0.4492 0.024 Uiso 1 1 calc R U . . .
C17A C 0.4363(3) -0.06211(16) 0.86420(12) 0.0259(4) Uani 1 1 d . . . . .
H17D H 0.3344 -0.0826 0.8375 0.039 Uiso 1 1 calc R U . . .
H17E H 0.4020 -0.0446 0.9224 0.039 Uiso 1 1 calc R U . . .
H17F H 0.5274 -0.1236 0.8676 0.039 Uiso 1 1 calc R U . . .
C5A C 0.9043(3) -0.06370(15) 0.30604(13) 0.0246(4) Uani 1 1 d . . . . .
H5A H 0.8485 -0.1168 0.3454 0.029 Uiso 1 1 calc R U . . .


_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
O4 C13 1.356(2) . ?
O4 C17 1.432(2) . ?
O3A C12A 1.366(2) . ?
O3A C16A 1.434(2) . ?
O3 C12 1.366(2) . ?
O3 C16 1.430(2) . ?
O4A C13A 1.360(2) . ?
O4A C17A 1.434(2) . ?
O2 N1 1.227(2) . ?
O2A N1A 1.234(2) . ?
O1A N1A 1.220(2) . ?
O1 N1 1.229(2) . ?
N2 C8 1.148(2) . ?
N1 C1 1.467(2) . ?
N1A C1A 1.471(2) . ?
N2A C8A 1.145(2) . ?
C10 C15 1.392(2) . ?
C10 C11 1.413(2) . ?
C10 C9 1.454(2) . ?
C7 C9 1.356(2) . ?
C7 C8 1.437(2) . ?
C7 C4 1.485(2) . ?
C4 C3 1.397(3) . ?
C4 C5 1.402(2) . ?
C13 C14 1.386(2) . ?
C13 C12 1.411(3) . ?
C12 C11 1.376(2) . ?
C12A C11A 1.379(3) . ?
C12A C13A 1.408(3) . ?
C8A C7A 1.443(3) . ?
C5 C6 1.375(3) . ?
C5 H5 0.9500 . ?
C15 C14 1.391(2) . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C13A C14A 1.386(2) . ?
C6 C1 1.382(3) . ?
C6 H6 0.9500 . ?
C3 C2 1.383(3) . ?
C3 H3 0.9500 . ?
C14A C15A 1.383(3) . ?
C14A H14A 0.9500 . ?
C2 C1 1.381(3) . ?
C2 H2 0.9500 . ?
C3A C2A 1.383(3) . ?
C3A C4A 1.396(3) . ?
C3A H3A 0.9500 . ?
C9 H9 0.9500 . ?
C15A C10A 1.396(2) . ?
C15A H15A 0.9500 . ?
C4A C5A 1.395(3) . ?
C4A C7A 1.478(3) . ?
C7A C9A 1.355(3) . ?
C10A C11A 1.410(2) . ?
C10A C9A 1.461(3) . ?
C1A C2A 1.374(3) . ?
C1A C6A 1.376(3) . ?
C11A H11A 0.9500 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C2A H2A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C6A C5A 1.380(3) . ?
C6A H6A 0.9500 . ?
C9A H9A 0.9500 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C5A H5A 0.9500 . ?

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
C13 O4 C17 117.34(14) . . ?
C12A O3A C16A 117.51(14) . . ?
C12 O3 C16 117.49(13) . . ?
C13A O4A C17A 117.08(14) . . ?
O2 N1 O1 123.91(17) . . ?
O2 N1 C1 118.38(17) . . ?
O1 N1 C1 117.71(17) . . ?
O1A N1A O2A 123.36(17) . . ?
O1A N1A C1A 118.54(17) . . ?
O2A N1A C1A 118.10(17) . . ?
C15 C10 C11 118.19(16) . . ?
C15 C10 C9 116.92(16) . . ?
C11 C10 C9 124.89(16) . . ?
C9 C7 C8 121.59(16) . . ?
C9 C7 C4 123.48(16) . . ?
C8 C7 C4 114.93(15) . . ?
C3 C4 C5 118.21(16) . . ?
C3 C4 C7 120.64(16) . . ?
C5 C4 C7 121.15(16) . . ?
O4 C13 C14 125.24(16) . . ?
O4 C13 C12 115.57(15) . . ?
C14 C13 C12 119.19(16) . . ?
O3 C12 C11 124.83(16) . . ?
O3 C12 C13 114.77(15) . . ?
C11 C12 C13 120.39(16) . . ?
O3A C12A C11A 125.02(16) . . ?
O3A C12A C13A 114.93(15) . . ?
C11A C12A C13A 120.04(16) . . ?
N2A C8A C7A 177.0(2) . . ?
C6 C5 C4 121.25(17) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C14 C15 C10 121.31(16) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C12 C11 C10 120.72(16) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C14 C15 120.20(16) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N2 C8 C7 177.68(19) . . ?
O4A C13A C14A 125.21(16) . . ?
O4A C13A C12A 115.25(15) . . ?
C14A C13A C12A 119.53(16) . . ?
C5 C6 C1 118.76(17) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C2 C3 C4 121.14(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C15A C14A C13A 120.17(16) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C1 C2 C3 118.65(17) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2A C3A C4A 121.20(17) . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A H3A 119.4 . . ?
C2 C1 C6 121.94(17) . . ?
C2 C1 N1 118.86(17) . . ?
C6 C1 N1 119.18(17) . . ?
C7 C9 C10 132.05(16) . . ?
C7 C9 H9 114.0 . . ?
C10 C9 H9 114.0 . . ?
C14A C15A C10A 121.32(16) . . ?
C14A C15A H15A 119.3 . . ?
C10A C15A H15A 119.3 . . ?
C5A C4A C3A 118.12(17) . . ?
C5A C4A C7A 121.44(16) . . ?
C3A C4A C7A 120.42(16) . . ?
C9A C7A C8A 120.92(17) . . ?
C9A C7A C4A 123.29(17) . . ?
C8A C7A C4A 115.78(16) . . ?
C15A C10A C11A 118.18(16) . . ?
C15A C10A C9A 117.29(16) . . ?
C11A C10A C9A 124.52(16) . . ?
C2A C1A C6A 121.60(18) . . ?
C2A C1A N1A 119.18(17) . . ?
C6A C1A N1A 119.18(17) . . ?
C12A C11A C10A 120.73(16) . . ?
C12A C11A H11A 119.6 . . ?
C10A C11A H11A 119.6 . . ?
O3A C16A H16A 109.5 . . ?
O3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C1A C2A C3A 118.86(18) . . ?
C1A C2A H2A 120.6 . . ?
C3A C2A H2A 120.6 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C16 H16D 109.5 . . ?
O3 C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
O3 C16 H16F 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C1A C6A C5A 119.28(18) . . ?
C1A C6A H6A 120.4 . . ?
C5A C6A H6A 120.4 . . ?
C7A C9A C10A 131.29(17) . . ?
C7A C9A H9A 114.4 . . ?
C10A C9A H9A 114.4 . . ?
O4A C17A H17D 109.5 . . ?
O4A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
O4A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C6A C5A C4A 120.92(18) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.049

