# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2093666'
loop_
_audit_author_name
_audit_author_address
'Reji Thomas'
;Farook College Kozhikode
India
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(2Z,2'Z)-2,2'-(1,4-phenylene)bis(3-(4-(octyloxy)phenyl)acrylonitrile)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 N2 O2'
_chemical_formula_sum            'C40 H48 N2 O2'
_chemical_formula_weight         588.80

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   36.4315(17)
_cell_length_b                   7.1569(3)
_cell_length_c                   6.7041(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.239(2)
_cell_angle_gamma                90
_cell_volume                     1746.67(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    280
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26

_exptl_crystal_description       Flake
_exptl_crystal_colour            White
_exptl_crystal_density_meas      None
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3435
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.798
_diffrn_reflns_theta_max         26.140
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3435
_reflns_number_gt                2076
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0798P)²+0.2759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3435
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
O1 O 0.75360(4) 0.4734(2) 0.2783(3) 0.0630(5) Uani 1 1 d . . . . .
C8 C 0.57562(6) 0.4972(2) 0.1440(3) 0.0376(5) Uani 1 1 d . . . . .
C7 C 0.60482(6) 0.5003(3) 0.0282(3) 0.0413(5) Uani 1 1 d . . . . .
C9 C 0.53696(6) 0.4993(2) 0.0714(3) 0.0363(5) Uani 1 1 d . . . . .
C12 C 0.58137(6) 0.4838(3) 0.3577(3) 0.0448(5) Uani 1 1 d . . . . .
C10 C 0.50906(6) 0.4260(3) 0.1841(3) 0.0421(5) Uani 1 1 d . . . . .
N1 N 0.58551(6) 0.4715(4) 0.5262(3) 0.0714(7) Uani 1 1 d . . . . .
C3 C 0.64354(6) 0.5046(3) 0.0920(3) 0.0386(5) Uani 1 1 d . . . . .
C2 C 0.65627(6) 0.6022(3) 0.2594(3) 0.0472(6) Uani 1 1 d . . . . .
C11 C 0.47324(6) 0.4251(3) 0.1151(3) 0.0445(5) Uani 1 1 d . . . . .
C4 C 0.66960(6) 0.4115(3) -0.0175(3) 0.0476(6) Uani 1 1 d . . . . .
C6 C 0.71748(6) 0.4960(3) 0.2208(3) 0.0459(5) Uani 1 1 d . . . . .
C5 C 0.70573(7) 0.4054(3) 0.0460(4) 0.0515(6) Uani 1 1 d . . . . .
C1 C 0.69259(6) 0.5984(3) 0.3240(4) 0.0520(6) Uani 1 1 d . . . . .
C13 C 0.76535(7) 0.5403(4) 0.4712(4) 0.0590(7) Uani 1 1 d . . . . .
C14 C 0.80276(8) 0.4657(4) 0.5210(5) 0.0658(7) Uani 1 1 d . . . . .
C15 C 0.81809(7) 0.5336(4) 0.7208(4) 0.0638(7) Uani 1 1 d . . . . .
C16 C 0.85634(8) 0.4636(4) 0.7721(5) 0.0674(7) Uani 1 1 d . . . . .
C17 C 0.87251(9) 0.5329(5) 0.9704(5) 0.0777(8) Uani 1 1 d . . . . .
C18 C 0.91108(9) 0.4709(6) 1.0200(6) 0.0874(10) Uani 1 1 d . . . . .
C19 C 0.92698(16) 0.5457(10) 1.2141(10) 0.1349(19) Uani 1 1 d . . . . .
C20 C 0.96534(13) 0.4857(8) 1.2643(8) 0.180(2) Uani 1 1 d . . . . .
H20A H 0.967237 0.352683 1.249513 0.270 Uiso 1 1 calc R U . . .
H20B H 0.971788 0.519792 1.399624 0.270 Uiso 1 1 calc R U . . .
H20C H 0.981757 0.546009 1.175983 0.270 Uiso 1 1 calc R U . . .
H7 H 0.6005(6) 0.486(3) -0.111(4) 0.057(7) Uiso 1 1 d . . . . .
H2 H 0.6388(6) 0.682(3) 0.335(3) 0.057(6) Uiso 1 1 d . . . . .
H10 H 0.5152(6) 0.370(3) 0.317(4) 0.075(7) Uiso 1 1 d . . . . .
H11 H 0.4532(6) 0.369(3) 0.199(3) 0.061(7) Uiso 1 1 d . . . . .
H14B H 0.8190(7) 0.505(3) 0.413(4) 0.072(8) Uiso 1 1 d . . . . .
H4 H 0.6608(6) 0.348(3) -0.142(4) 0.064(7) Uiso 1 1 d . . . . .
H5 H 0.7240(6) 0.341(3) -0.027(4) 0.067(7) Uiso 1 1 d . . . . .
H15A H 0.8196(6) 0.672(4) 0.717(3) 0.067(7) Uiso 1 1 d . . . . .
H1 H 0.7004(6) 0.669(3) 0.443(3) 0.058(6) Uiso 1 1 d . . . . .
H13B H 0.7651(6) 0.678(3) 0.467(3) 0.058(7) Uiso 1 1 d . . . . .
H16A H 0.8540(7) 0.326(4) 0.778(4) 0.080(8) Uiso 1 1 d . . . . .
H14A H 0.8008(7) 0.336(4) 0.520(4) 0.082(9) Uiso 1 1 d . . . . .
H13A H 0.7474(7) 0.493(3) 0.567(4) 0.064(7) Uiso 1 1 d . . . . .
H16B H 0.8726(8) 0.497(3) 0.673(4) 0.078(9) Uiso 1 1 d . . . . .
H15B H 0.7992(8) 0.498(3) 0.832(4) 0.085(9) Uiso 1 1 d . . . . .
H18B H 0.9263(9) 0.497(4) 0.906(5) 0.093(11) Uiso 1 1 d . . . . .
H18A H 0.9103(7) 0.333(5) 1.021(4) 0.093(10) Uiso 1 1 d . . . . .
H17A H 0.8739(7) 0.675(4) 0.963(4) 0.092(9) Uiso 1 1 d . . . . .
H17B H 0.8533(11) 0.505(5) 1.078(6) 0.130(14) Uiso 1 1 d . . . . .
H19A H 0.9339(13) 0.677(7) 1.167(7) 0.18(2) Uiso 1 1 d . . . . .
H19B H 0.9115(18) 0.544(10) 1.314(11) 0.26(4) Uiso 1 1 d . . . . .


_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
O1 C6 1.367(3) . ?
O1 C13 1.429(3) . ?
C8 C7 1.342(3) . ?
C8 C12 1.443(3) . ?
C8 C9 1.472(3) . ?
C7 C3 1.458(3) . ?
C7 H7 0.95(2) . ?
C9 C10 1.393(3) . ?
C9 C11 1.399(3) 3_665 ?
C12 N1 1.137(3) . ?
C10 C11 1.367(3) . ?
C10 H10 0.99(3) . ?
C3 C2 1.386(3) . ?
C3 C4 1.393(3) . ?
C2 C1 1.376(3) . ?
C2 H2 1.01(2) . ?
C11 H11 1.02(2) . ?
C4 C5 1.368(3) . ?
C4 H4 0.99(2) . ?
C6 C1 1.374(3) . ?
C6 C5 1.392(3) . ?
C5 H5 0.96(2) . ?
C1 H1 0.98(2) . ?
C13 C14 1.489(4) . ?
C13 H13B 0.99(2) . ?
C13 H13A 1.00(2) . ?
C14 C15 1.511(4) . ?
C14 H14B 0.99(3) . ?
C14 H14A 0.93(3) . ?
C15 C16 1.508(4) . ?
C15 H15A 0.99(2) . ?
C15 H15B 1.06(3) . ?
C16 C17 1.517(4) . ?
C16 H16A 0.99(3) . ?
C16 H16B 0.94(3) . ?
C17 C18 1.499(4) . ?
C17 H17A 1.02(3) . ?
C17 H17B 1.05(4) . ?
C18 C19 1.502(6) . ?
C18 H18B 0.98(3) . ?
C18 H18A 0.99(3) . ?
C19 C20 1.488(6) . ?
C19 H19A 1.03(4) . ?
C19 H19B 0.89(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C6 O1 C13 117.84(18) . . ?
C7 C8 C12 119.23(19) . . ?
C7 C8 C9 125.32(18) . . ?
C12 C8 C9 115.41(18) . . ?
C8 C7 C3 127.59(19) . . ?
C8 C7 H7 117.7(14) . . ?
C3 C7 H7 114.4(14) . . ?
C10 C9 C11 117.14(19) . 3_665 ?
C10 C9 C8 121.74(17) . . ?
C11 C9 C8 121.12(19) 3_665 . ?
N1 C12 C8 179.0(3) . . ?
C11 C10 C9 121.71(19) . . ?
C11 C10 H10 118.7(14) . . ?
C9 C10 H10 119.6(14) . . ?
C2 C3 C4 117.0(2) . . ?
C2 C3 C7 122.52(19) . . ?
C4 C3 C7 120.44(18) . . ?
C1 C2 C3 122.1(2) . . ?
C1 C2 H2 118.3(12) . . ?
C3 C2 H2 119.6(12) . . ?
C10 C11 C9 121.1(2) . 3_665 ?
C10 C11 H11 120.6(12) . . ?
C9 C11 H11 118.3(12) 3_665 . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 121.4(13) . . ?
C3 C4 H4 117.3(13) . . ?
O1 C6 C1 124.6(2) . . ?
O1 C6 C5 116.3(2) . . ?
C1 C6 C5 119.0(2) . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 122.3(14) . . ?
C6 C5 H5 117.2(14) . . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 H1 120.8(13) . . ?
C2 C1 H1 119.4(13) . . ?
O1 C13 C14 108.8(2) . . ?
O1 C13 H13B 107.9(13) . . ?
C14 C13 H13B 111.8(12) . . ?
O1 C13 H13A 106.8(14) . . ?
C14 C13 H13A 110.6(14) . . ?
H13B C13 H13A 110.8(19) . . ?
C13 C14 C15 112.7(2) . . ?
C13 C14 H14B 107.4(15) . . ?
C15 C14 H14B 110.2(15) . . ?
C13 C14 H14A 106.6(16) . . ?
C15 C14 H14A 110.6(17) . . ?
H14B C14 H14A 109(2) . . ?
C16 C15 C14 113.7(3) . . ?
C16 C15 H15A 106.6(13) . . ?
C14 C15 H15A 108.6(13) . . ?
C16 C15 H15B 112.1(15) . . ?
C14 C15 H15B 108.4(15) . . ?
H15A C15 H15B 107(2) . . ?
C15 C16 C17 114.5(3) . . ?
C15 C16 H16A 105.0(14) . . ?
C17 C16 H16A 108.9(15) . . ?
C15 C16 H16B 111.0(17) . . ?
C17 C16 H16B 107.5(17) . . ?
H16A C16 H16B 110(2) . . ?
C18 C17 C16 115.2(3) . . ?
C18 C17 H17A 104.8(15) . . ?
C16 C17 H17A 107.7(16) . . ?
C18 C17 H17B 116(2) . . ?
C16 C17 H17B 107(2) . . ?
H17A C17 H17B 105(2) . . ?
C17 C18 C19 114.4(4) . . ?
C17 C18 H18B 108.9(19) . . ?
C19 C18 H18B 113.4(19) . . ?
C17 C18 H18A 105.6(16) . . ?
C19 C18 H18A 111.3(17) . . ?
H18B C18 H18A 102(2) . . ?
C20 C19 C18 114.9(5) . . ?
C20 C19 H19A 95(3) . . ?
C18 C19 H19A 99(3) . . ?
C20 C19 H19B 116(5) . . ?
C18 C19 H19B 114(5) . . ?
H19A C19 H19B 115(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C8 C7 C3 -4.7(3) . . . . ?
C9 C8 C7 C3 177.82(18) . . . . ?
C7 C8 C9 C10 154.9(2) . . . . ?
C12 C8 C9 C10 -22.7(3) . . . . ?
C7 C8 C9 C11 -24.9(3) . . . 3_665 ?
C12 C8 C9 C11 157.46(19) . . . 3_665 ?
C11 C9 C10 C11 1.0(3) 3_665 . . . ?
C8 C9 C10 C11 -178.86(18) . . . . ?
C8 C7 C3 C2 -36.0(3) . . . . ?
C8 C7 C3 C4 145.1(2) . . . . ?
C4 C3 C2 C1 -4.2(3) . . . . ?
C7 C3 C2 C1 176.9(2) . . . . ?
C9 C10 C11 C9 -1.0(3) . . . 3_665 ?
C2 C3 C4 C5 4.7(3) . . . . ?
C7 C3 C4 C5 -176.4(2) . . . . ?
C13 O1 C6 C1 8.4(3) . . . . ?
C13 O1 C6 C5 -170.8(2) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
O1 C6 C5 C4 176.4(2) . . . . ?
C1 C6 C5 C4 -2.9(3) . . . . ?
O1 C6 C1 C2 -175.8(2) . . . . ?
C5 C6 C1 C2 3.4(3) . . . . ?
C3 C2 C1 C6 0.2(3) . . . . ?
C6 O1 C13 C14 167.8(2) . . . . ?
O1 C13 C14 C15 178.3(2) . . . . ?
C13 C14 C15 C16 -178.6(3) . . . . ?
C14 C15 C16 C17 179.0(3) . . . . ?
C15 C16 C17 C18 -177.7(3) . . . . ?
C16 C17 C18 C19 178.3(4) . . . . ?
C17 C18 C19 C20 -179.7(5) . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.035


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dioxane'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2093665'
loop_
_audit_author_name
_audit_author_address
'Reji Thomas'
;Department of Chemistry Farook College Kozhikode
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          373
_chemical_formula_moiety         'C40 H48 N2 O2'
_chemical_formula_sum            'C40 H48 N2 O2'
_chemical_formula_weight         588.80

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                   8.3073(3)
_cell_length_b                   14.2311(5)
_cell_length_c                   15.9393(6)
_cell_angle_alpha                65.653(2)
_cell_angle_beta                 85.245(2)
_cell_angle_gamma                78.854(2)
_cell_volume                     1684.40(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    173
_cell_measurement_theta_min      3.193
_cell_measurement_theta_max      24.996

_exptl_crystal_description       Flakes
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54338
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.193
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5910
_reflns_number_gt                4321
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0494P)²+0.9062P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5910
_refine_ls_number_parameters     480
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.070
_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_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
C1 C 0.2508(2) 0.97378(15) 0.47923(13) 0.0354(4) Uani 1 1 d . . . . .
C2 C 0.1480(2) 1.07110(16) 0.44696(15) 0.0425(5) Uani 1 1 d . . . . .
H2 H 0.085936 1.093852 0.392482 0.051 Uiso 1 1 calc R U . . .
C3 C 0.1365(3) 1.13408(16) 0.49401(15) 0.0474(6) Uani 1 1 d . . . . .
H3 H 0.064669 1.199810 0.472429 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2277(3) 1.10317(16) 0.57197(15) 0.0464(5) Uani 1 1 d . . . . .
H4 H 0.220011 1.147770 0.603541 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3310(3) 1.00668(15) 0.60440(14) 0.0397(5) Uani 1 1 d . . . . .
H5 H 0.394359 0.986120 0.658043 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3439(2) 0.93914(14) 0.55998(12) 0.0324(4) Uani 1 1 d . . . . .
C7 C 0.4516(2) 0.83714(14) 0.58881(12) 0.0320(4) Uani 1 1 d . . . . .
H7 H 0.464818 0.807611 0.544461 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5354(2) 0.77772(14) 0.66758(12) 0.0297(4) Uani 1 1 d . . . . .
C9 C 0.6420(2) 0.67461(14) 0.68574(12) 0.0293(4) Uani 1 1 d . . . . .
C10 C 0.6902(2) 0.60618(15) 0.77515(13) 0.0365(5) Uani 1 1 d . . . . .
H10 H 0.655389 0.626773 0.824315 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7868(3) 0.50945(15) 0.79437(13) 0.0385(5) Uani 1 1 d . . . . .
H11 H 0.816769 0.464790 0.856291 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8412(2) 0.47606(14) 0.72443(12) 0.0305(4) Uani 1 1 d . . . . .
C13 C 0.7954(2) 0.54542(14) 0.63466(13) 0.0337(4) Uani 1 1 d . . . . .
H13 H 0.831785 0.525404 0.585337 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6986(2) 0.64234(14) 0.61551(12) 0.0326(4) Uani 1 1 d . . . . .
H14 H 0.670121 0.687643 0.553509 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9450(2) 0.37189(14) 0.74410(12) 0.0311(4) Uani 1 1 d . . . . .
C16 C 0.9755(2) 0.29662(15) 0.82968(13) 0.0378(5) Uani 1 1 d . . . . .
H16 H 0.924830 0.315674 0.877404 0.045 Uiso 1 1 calc R U . . .
C17 C 1.0724(3) 0.19128(15) 0.86208(13) 0.0396(5) Uani 1 1 d . . . . .
C18 C 1.1191(3) 0.14206(17) 0.95563(14) 0.0500(6) Uani 1 1 d D . . . .
C19 C 1.2120(3) 0.04231(18) 0.99058(17) 0.0624(7) Uani 1 1 d . . . . .
H19 H 1.243798 0.009990 1.053443 0.075 Uiso 1 1 calc R U . . .
C20 C 1.2580(3) -0.00986(18) 0.93430(17) 0.0651(7) Uani 1 1 d . . . . .
H20 H 1.322177 -0.078149 0.958585 0.078 Uiso 1 1 calc R U . . .
C21 C 1.2124(3) 0.03535(17) 0.84334(17) 0.0561(6) Uani 1 1 d . . . . .
H21 H 1.244015 -0.001674 0.805112 0.067 Uiso 1 1 calc R U . . .
C22 C 1.1202(3) 0.13503(16) 0.80782(15) 0.0455(5) Uani 1 1 d . . . . .
H22 H 1.088696 0.165880 0.744922 0.055 Uiso 1 1 calc R U . . .
C23 C 1.1335(9) 0.1573(6) 1.1012(6) 0.0540(18) Uani 0.548(7) 1 d D U P A 1
H23A H 1.254050 0.136519 1.108112 0.065 Uiso 0.548(7) 1 calc R U P A 1
H23B H 1.082932 0.094229 1.134932 0.065 Uiso 0.548(7) 1 calc R U P A 1
C24 C 1.0709(6) 0.2393(4) 1.1387(3) 0.0506(14) Uani 0.548(7) 1 d D U P A 1
H24A H 1.113034 0.213593 1.202062 0.061 Uiso 0.548(7) 1 calc R U P A 1
H24B H 1.115633 0.303564 1.100563 0.061 Uiso 0.548(7) 1 calc R U P A 1
C25 C 0.8866(7) 0.2670(6) 1.1409(4) 0.0644(16) Uani 0.548(7) 1 d D U P A 1
H25A H 0.842235 0.202983 1.180266 0.077 Uiso 0.548(7) 1 calc R U P A 1
H25B H 0.844458 0.290813 1.077775 0.077 Uiso 0.548(7) 1 calc R U P A 1
C26 C 0.8215(11) 0.3519(7) 1.1764(7) 0.062(2) Uani 0.548(7) 1 d D U P A 1
H26A H 0.868085 0.415141 1.137406 0.074 Uiso 0.548(7) 1 calc R U P A 1
H26B H 0.701127 0.370241 1.167790 0.074 Uiso 0.548(7) 1 calc R U P A 1
C27 C 0.857(3) 0.3258(17) 1.2756(11) 0.053(4) Uani 0.548(7) 1 d D U P A 1
H27A H 0.974128 0.326220 1.281846 0.063 Uiso 0.548(7) 1 calc R U P A 1
H27B H 0.835409 0.254372 1.314262 0.063 Uiso 0.548(7) 1 calc R U P A 1
C28 C 0.7525(13) 0.4029(12) 1.3103(10) 0.037(2) Uani 0.548(7) 1 d D U P A 1
H28A H 0.785034 0.472424 1.277349 0.044 Uiso 0.548(7) 1 calc R U P A 1
H28B H 0.635967 0.409970 1.295859 0.044 Uiso 0.548(7) 1 calc R U P A 1
C29 C 0.7691(17) 0.3698(16) 1.4122(12) 0.043(3) Uani 0.548(7) 1 d D U P A 1
H29A H 0.884549 0.367740 1.425059 0.052 Uiso 0.548(7) 1 calc R U P A 1
H29B H 0.746471 0.297494 1.443937 0.052 Uiso 0.548(7) 1 calc R U P A 1
C30 C 0.660(2) 0.4372(17) 1.4542(17) 0.049(3) Uani 0.548(7) 1 d D U P A 1
H30A H 0.681277 0.408445 1.520431 0.073 Uiso 0.548(7) 1 calc R U P A 1
H30B H 0.683351 0.508766 1.425198 0.073 Uiso 0.548(7) 1 calc R U P A 1
H30C H 0.544804 0.438281 1.444140 0.073 Uiso 0.548(7) 1 calc R U P A 1
O2 O 1.0892(12) 0.2031(9) 1.0049(7) 0.052(2) Uani 0.548(7) 1 d D U P A 1
C23' C 1.0637(11) 0.1428(8) 1.1068(7) 0.060(2) Uani 0.452(7) 1 d D U P A 2
H23C H 1.179061 0.138923 1.121246 0.073 Uiso 0.452(7) 1 calc R U P A 2
H23D H 1.039973 0.070699 1.131122 0.073 Uiso 0.452(7) 1 calc R U P A 2
C24' C 0.9496(9) 0.2067(5) 1.1500(4) 0.0553(18) Uani 0.452(7) 1 d D U P A 2
H24C H 0.835532 0.211742 1.132772 0.066 Uiso 0.452(7) 1 calc R U P A 2
H24D H 0.957972 0.169360 1.217827 0.066 Uiso 0.452(7) 1 calc R U P A 2
C25' C 0.9837(9) 0.3155(5) 1.1225(4) 0.0602(19) Uani 0.452(7) 1 d D U P A 2
H25C H 0.975396 0.352965 1.054694 0.072 Uiso 0.452(7) 1 calc R U P A 2
H25D H 1.097709 0.310596 1.139838 0.072 Uiso 0.452(7) 1 calc R U P A 2
C26' C 0.8685(13) 0.3793(8) 1.1662(9) 0.059(2) Uani 0.452(7) 1 d D U P A 2
H26C H 0.754346 0.383669 1.149325 0.071 Uiso 0.452(7) 1 calc R U P A 2
H26D H 0.892576 0.451392 1.140391 0.071 Uiso 0.452(7) 1 calc R U P A 2
C27' C 0.881(3) 0.3343(19) 1.2709(12) 0.045(3) Uani 0.452(7) 1 d D U P A 2
H27C H 0.998054 0.317050 1.288205 0.054 Uiso 0.452(7) 1 calc R U P A 2
H27D H 0.836039 0.268397 1.297349 0.054 Uiso 0.452(7) 1 calc R U P A 2
C28' C 0.7895(17) 0.4088(16) 1.3129(13) 0.042(3) Uani 0.452(7) 1 d D U P A 2
H28C H 0.829559 0.476242 1.282416 0.050 Uiso 0.452(7) 1 calc R U P A 2
H28D H 0.671757 0.422551 1.297736 0.050 Uiso 0.452(7) 1 calc R U P A 2
C29' C 0.804(2) 0.3731(19) 1.4156(14) 0.036(3) Uani 0.452(7) 1 d D U P A 2
H29C H 0.918866 0.368471 1.431247 0.043 Uiso 0.452(7) 1 calc R U P A 2
H29D H 0.774911 0.302403 1.447245 0.043 Uiso 0.452(7) 1 calc R U P A 2
C30' C 0.692(3) 0.448(2) 1.449(2) 0.059(5) Uani 0.452(7) 1 d D U P A 2
H30D H 0.704183 0.422699 1.516127 0.089 Uiso 0.452(7) 1 calc R U P A 2
H30E H 0.721977 0.517615 1.418907 0.089 Uiso 0.452(7) 1 calc R U P A 2
H30F H 0.578151 0.451605 1.434891 0.089 Uiso 0.452(7) 1 calc R U P A 2
O2' O 1.0386(15) 0.1931(12) 1.0086(9) 0.059(3) Uani 0.452(7) 1 d D U P A 2
C31 C 0.2042(3) 0.94422(17) 0.34534(14) 0.0469(5) Uani 1 1 d . . . . .
H31A H 0.248350 1.007648 0.304094 0.056 Uiso 1 1 calc R U . . .
H31B H 0.083013 0.962182 0.345694 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2576(3) 0.85772(18) 0.31266(15) 0.0494(6) Uani 1 1 d . . . . .
H32A H 0.212233 0.880672 0.250414 0.059 Uiso 1 1 calc R U . . .
H32B H 0.210332 0.795736 0.354258 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4423(3) 0.8256(2) 0.30889(18) 0.0611(7) Uani 1 1 d . . . . .
H33A H 0.487393 0.802542 0.371202 0.073 Uiso 1 1 calc R U . . .
H33B H 0.489383 0.887763 0.267521 0.073 Uiso 1 1 calc R U . . .
C34 C 0.4973(3) 0.7384(2) 0.27558(17) 0.0614(7) Uani 1 1 d . . . . .
H34A H 0.616841 0.714140 0.286071 0.074 Uiso 1 1 calc R U . . .
H34B H 0.441998 0.678732 0.313459 0.074 Uiso 1 1 calc R U . . .
C35 C 0.4632(3) 0.76835(18) 0.17586(15) 0.0522(6) Uani 1 1 d . . . . .
H35A H 0.514474 0.829850 0.137659 0.063 Uiso 1 1 calc R U . . .
H35B H 0.343253 0.789087 0.165556 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5272(3) 0.68045(18) 0.14486(16) 0.0541(6) Uani 1 1 d . . . . .
H36A H 0.648176 0.663718 0.150961 0.065 Uiso 1 1 calc R U . . .
H36B H 0.483149 0.617286 0.186777 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4844(3) 0.70398(19) 0.04785(17) 0.0606(7) Uani 1 1 d . . . . .
H37A H 0.531067 0.765857 0.005505 0.073 Uiso 1 1 calc R U . . .
H37B H 0.363568 0.722184 0.041061 0.073 Uiso 1 1 calc R U . . .
C38 C 0.5465(4) 0.6138(2) 0.01980(19) 0.0766(9) Uani 1 1 d . . . . .
H38A H 0.514659 0.633988 -0.043980 0.115 Uiso 1 1 calc R U . . .
H38B H 0.666325 0.596353 0.024830 0.115 Uiso 1 1 calc R U . . .
H38C H 0.498687 0.552643 0.060414 0.115 Uiso 1 1 calc R U . . .
C39 C 0.5248(3) 0.81019(16) 0.74209(14) 0.0433(5) Uani 1 1 d . . . . .
C40 C 1.0147(3) 0.35605(15) 0.66421(13) 0.0374(5) Uani 1 1 d . . . . .
N1 N 0.5188(3) 0.83410(16) 0.80292(14) 0.0726(7) Uani 1 1 d . . . . .
N2 N 1.0694(3) 0.34595(14) 0.59925(13) 0.0555(5) Uani 1 1 d . . . . .
O1 O 0.26720(18) 0.90661(10) 0.43711(9) 0.0429(4) Uani 1 1 d . . . . .


_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
C1 O1 1.359(2) . ?
C1 C2 1.393(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.373(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.461(3) . ?
C7 C8 1.348(3) . ?
C7 H7 0.9500 . ?
C8 C39 1.432(3) . ?
C8 C9 1.487(2) . ?
C9 C14 1.392(2) . ?
C9 C10 1.392(3) . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(2) . ?
C12 C15 1.485(2) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.349(3) . ?
C15 C40 1.439(3) . ?
C16 C17 1.458(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.392(3) . ?
C17 C18 1.412(3) . ?
C18 O2 1.371(9) . ?
C18 O2' 1.382(10) . ?
C18 C19 1.384(3) . ?
C19 C20 1.373(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 O2 1.447(10) . ?
C23 C24 1.510(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.507(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.527(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.508(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.520(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.503(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.511(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23' O2' 1.441(13) . ?
C23' C24' 1.508(11) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.503(9) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.516(12) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' C27' 1.526(15) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' C28' 1.528(15) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' C29' 1.509(15) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.512(16) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 O1 1.440(2) . ?
C31 C32 1.504(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.517(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.521(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.503(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.499(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.514(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N1 1.147(3) . ?
C40 N2 1.148(2) . ?

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
O1 C1 C2 123.31(18) . . ?
O1 C1 C6 116.07(16) . . ?
C2 C1 C6 120.62(19) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.78(19) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.48(17) . . ?
C5 C6 C7 124.80(17) . . ?
C1 C6 C7 117.68(17) . . ?
C8 C7 C6 131.05(17) . . ?
C8 C7 H7 114.5 . . ?
C6 C7 H7 114.5 . . ?
C7 C8 C39 121.18(17) . . ?
C7 C8 C9 124.21(16) . . ?
C39 C8 C9 114.60(16) . . ?
C14 C9 C10 117.21(16) . . ?
C14 C9 C8 122.27(16) . . ?
C10 C9 C8 120.52(16) . . ?
C11 C10 C9 121.90(17) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 121.07(17) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 117.01(16) . . ?
C11 C12 C15 121.69(16) . . ?
C13 C12 C15 121.29(16) . . ?
C14 C13 C12 121.84(17) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C9 120.95(17) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C16 C15 C40 121.17(17) . . ?
C16 C15 C12 123.82(16) . . ?
C40 C15 C12 115.00(16) . . ?
C15 C16 C17 131.57(18) . . ?
C15 C16 H16 114.2 . . ?
C17 C16 H16 114.2 . . ?
C22 C17 C18 117.57(18) . . ?
C22 C17 C16 124.75(18) . . ?
C18 C17 C16 117.68(18) . . ?
O2 C18 C19 122.2(5) . . ?
O2' C18 C19 124.7(7) . . ?
O2 C18 C17 116.6(5) . . ?
O2' C18 C17 113.6(7) . . ?
C19 C18 C17 120.5(2) . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.9(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C17 121.5(2) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
O2 C23 C24 107.1(6) . . ?
O2 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
O2 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 C23 114.1(5) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 114.7(5) . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 C25 116.9(9) . . ?
C27 C26 H26A 108.1 . . ?
C25 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C25 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 C28 112.3(13) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 112.9(12) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 116.6(15) . . ?
C28 C29 H29A 108.1 . . ?
C30 C29 H29A 108.1 . . ?
C28 C29 H29B 108.1 . . ?
C30 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 O2 C23 119.3(9) . . ?
O2' C23' C24' 108.0(7) . . ?
O2' C23' H23C 110.1 . . ?
C24' C23' H23C 110.1 . . ?
O2' C23' H23D 110.1 . . ?
C24' C23' H23D 110.1 . . ?
H23C C23' H23D 108.4 . . ?
C25' C24' C23' 114.2(7) . . ?
C25' C24' H24C 108.7 . . ?
C23' C24' H24C 108.7 . . ?
C25' C24' H24D 108.7 . . ?
C23' C24' H24D 108.7 . . ?
H24C C24' H24D 107.6 . . ?
C24' C25' C26' 113.9(7) . . ?
C24' C25' H25C 108.8 . . ?
C26' C25' H25C 108.8 . . ?
C24' C25' H25D 108.8 . . ?
C26' C25' H25D 108.8 . . ?
H25C C25' H25D 107.7 . . ?
C25' C26' C27' 113.8(10) . . ?
C25' C26' H26C 108.8 . . ?
C27' C26' H26C 108.8 . . ?
C25' C26' H26D 108.8 . . ?
C27' C26' H26D 108.8 . . ?
H26C C26' H26D 107.7 . . ?
C26' C27' C28' 113.5(15) . . ?
C26' C27' H27C 108.9 . . ?
C28' C27' H27C 108.9 . . ?
C26' C27' H27D 108.9 . . ?
C28' C27' H27D 108.9 . . ?
H27C C27' H27D 107.7 . . ?
C29' C28' C27' 117.0(15) . . ?
C29' C28' H28C 108.1 . . ?
C27' C28' H28C 108.1 . . ?
C29' C28' H28D 108.1 . . ?
C27' C28' H28D 108.1 . . ?
H28C C28' H28D 107.3 . . ?
C28' C29' C30' 111.3(19) . . ?
C28' C29' H29C 109.4 . . ?
C30' C29' H29C 109.4 . . ?
C28' C29' H29D 109.4 . . ?
C30' C29' H29D 109.4 . . ?
H29C C29' H29D 108.0 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C18 O2' C23' 117.9(11) . . ?
O1 C31 C32 107.13(17) . . ?
O1 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 C33 114.02(19) . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 114.4(2) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C33 114.9(2) . . ?
C35 C34 H34A 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 C36 113.0(2) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 114.74(19) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 113.4(2) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 C8 178.4(2) . . ?
N2 C40 C15 178.4(2) . . ?
C1 O1 C31 119.08(15) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.19(18) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C7 178.96(19) . . . . ?
O1 C1 C6 C5 179.43(17) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
O1 C1 C6 C7 1.8(3) . . . . ?
C2 C1 C6 C7 -178.82(18) . . . . ?
C5 C6 C7 C8 13.3(3) . . . . ?
C1 C6 C7 C8 -169.3(2) . . . . ?
C6 C7 C8 C39 1.6(3) . . . . ?
C6 C7 C8 C9 -179.50(18) . . . . ?
C7 C8 C9 C14 17.0(3) . . . . ?
C39 C8 C9 C14 -164.09(18) . . . . ?
C7 C8 C9 C10 -163.37(19) . . . . ?
C39 C8 C9 C10 15.6(3) . . . . ?
C14 C9 C10 C11 -1.4(3) . . . . ?
C8 C9 C10 C11 178.98(19) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C10 C11 C12 C15 -179.82(19) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C15 C12 C13 C14 179.82(18) . . . . ?
C12 C13 C14 C9 -0.2(3) . . . . ?
C10 C9 C14 C13 1.3(3) . . . . ?
C8 C9 C14 C13 -178.99(18) . . . . ?
C11 C12 C15 C16 9.6(3) . . . . ?
C13 C12 C15 C16 -171.13(19) . . . . ?
C11 C12 C15 C40 -169.61(19) . . . . ?
C13 C12 C15 C40 9.6(3) . . . . ?
C40 C15 C16 C17 -0.9(4) . . . . ?
C12 C15 C16 C17 179.9(2) . . . . ?
C15 C16 C17 C22 -18.5(4) . . . . ?
C15 C16 C17 C18 162.5(2) . . . . ?
C22 C17 C18 O2 172.0(5) . . . . ?
C16 C17 C18 O2 -9.0(6) . . . . ?
C22 C17 C18 O2' -166.9(7) . . . . ?
C16 C17 C18 O2' 12.1(7) . . . . ?
C22 C17 C18 C19 1.3(4) . . . . ?
C16 C17 C18 C19 -179.6(2) . . . . ?
O2 C18 C19 C20 -170.7(6) . . . . ?
O2' C18 C19 C20 166.3(7) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C18 C17 C22 C21 -1.1(3) . . . . ?
C16 C17 C22 C21 179.9(2) . . . . ?
O2 C23 C24 C25 66.4(7) . . . . ?
C23 C24 C25 C26 -178.6(6) . . . . ?
C24 C25 C26 C27 -64.8(13) . . . . ?
C25 C26 C27 C28 -165.6(11) . . . . ?
C26 C27 C28 C29 172.1(13) . . . . ?
C27 C28 C29 C30 -175.4(15) . . . . ?
C19 C18 O2 C23 -9.8(10) . . . . ?
C17 C18 O2 C23 179.7(6) . . . . ?
C24 C23 O2 C18 -174.4(7) . . . . ?
O2' C23' C24' C25' -63.9(10) . . . . ?
C23' C24' C25' C26' 179.9(7) . . . . ?
C24' C25' C26' C27' 63.5(15) . . . . ?
C25' C26' C27' C28' 169.1(14) . . . . ?
C26' C27' C28' C29' -176.4(15) . . . . ?
C27' C28' C29' C30' -173.3(17) . . . . ?
C19 C18 O2' C23' 5.4(13) . . . . ?
C17 C18 O2' C23' 173.1(8) . . . . ?
C24' C23' O2' C18 -173.7(9) . . . . ?
O1 C31 C32 C33 -60.6(2) . . . . ?
C31 C32 C33 C34 -179.8(2) . . . . ?
C32 C33 C34 C35 68.4(3) . . . . ?
C33 C34 C35 C36 177.4(2) . . . . ?
C34 C35 C36 C37 175.4(2) . . . . ?
C35 C36 C37 C38 -178.6(2) . . . . ?
C2 C1 O1 C31 13.5(3) . . . . ?
C6 C1 O1 C31 -167.18(17) . . . . ?
C32 C31 O1 C1 173.23(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23A N1 0.99 2.64 3.424(8) 135.9 2_767

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.044


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dioxane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2093664'
loop_
_audit_author_name
_audit_author_address
'Reji Thomas'
;Department of Chemistry Farook College Kozhikode
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Cyanostilbene
_chemical_melting_point          419
_chemical_formula_moiety         'C40 H48 N2 O2'
_chemical_formula_sum            'C40 H48 N2 O2'
_chemical_formula_weight         588.80

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                   6.9341(3)
_cell_length_b                   6.9886(3)
_cell_length_c                   18.4291(10)
_cell_angle_alpha                94.532(2)
_cell_angle_beta                 93.486(2)
_cell_angle_gamma                103.5810(10)
_cell_volume                     862.48(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3104
_cell_measurement_theta_min      3.013
_cell_measurement_theta_max      25.242

_exptl_crystal_description       Flakes
_exptl_crystal_colour            White
_exptl_crystal_density_meas      None
_exptl_crystal_density_method    None
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             318
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST ECO'
_diffrn_measurement_method       'W Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6361
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3104
_reflns_number_gt                2069
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0723P)²+0.1135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3104
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
O1 O 0.4142(2) 0.4818(2) 0.27264(10) 0.0620(5) Uani 1 1 d . . . . .
C9 C 0.5869(3) -0.3326(3) 0.46485(12) 0.0393(5) Uani 1 1 d . . . . .
C7 C 0.5861(3) -0.0270(3) 0.40253(12) 0.0422(6) Uani 1 1 d . . . . .
C11 C 0.2976(3) -0.5642(3) 0.49739(13) 0.0469(6) Uani 1 1 d . . . . .
C8 C 0.6807(3) -0.1581(3) 0.42729(12) 0.0409(6) Uani 1 1 d . . . . .
N1 N 1.0561(3) -0.1244(3) 0.41190(14) 0.0762(8) Uani 1 1 d . . . . .
C10 C 0.3817(3) -0.4024(3) 0.46283(13) 0.0472(6) Uani 1 1 d . . . . .
C5 C 0.5140(3) 0.2392(3) 0.33482(13) 0.0457(6) Uani 1 1 d . . . . .
C4 C 0.6547(3) 0.1454(3) 0.36237(12) 0.0422(6) Uani 1 1 d . . . . .
C12 C 0.8891(3) -0.1382(3) 0.41832(14) 0.0500(6) Uani 1 1 d . . . . .
C6 C 0.5659(3) 0.4016(3) 0.29581(13) 0.0464(6) Uani 1 1 d . . . . .
C13 C 0.4557(4) 0.6490(4) 0.23088(17) 0.0536(7) Uani 1 1 d . . . . .
C1 C 0.7616(4) 0.4742(4) 0.28319(16) 0.0587(7) Uani 1 1 d . . . . .
C14 C 0.2681(4) 0.7163(5) 0.21996(19) 0.0612(7) Uani 1 1 d . . . . .
C15 C 0.2806(4) 0.8846(4) 0.17241(19) 0.0642(8) Uani 1 1 d . . . . .
C2 C 0.9028(4) 0.3843(4) 0.31133(19) 0.0756(10) Uani 1 1 d . . . . .
C3 C 0.8522(4) 0.2242(4) 0.34998(17) 0.0653(8) Uani 1 1 d . . . . .
C16 C 0.0808(5) 0.9383(6) 0.1622(2) 0.0814(10) Uani 1 1 d . . . . .
C17 C 0.0771(6) 1.1058(6) 0.1171(2) 0.0904(11) Uani 1 1 d . . . . .
C18 C -0.1286(6) 1.1451(7) 0.1036(3) 0.1003(12) Uani 1 1 d . . . . .
C19 C -0.1373(6) 1.3078(6) 0.0594(2) 0.1282(16) Uani 1 1 d . . . . .
H19A H -0.087010 1.281016 0.012599 0.154 Uiso 1 1 calc R U . . .
H19B H -0.049740 1.427976 0.083469 0.154 Uiso 1 1 calc R U . . .
C20 C -0.3411(8) 1.3427(8) 0.0459(3) 0.166(2) Uani 1 1 d . . . . .
H20A H -0.427983 1.226726 0.020107 0.248 Uiso 1 1 calc R U . . .
H20B H -0.333795 1.452794 0.017316 0.248 Uiso 1 1 calc R U . . .
H20C H -0.392068 1.371077 0.091819 0.248 Uiso 1 1 calc R U . . .
H5 H 0.383(3) 0.194(3) 0.3440(10) 0.035(5) Uiso 1 1 d . . . . .
H7 H 0.449(4) -0.053(3) 0.4121(12) 0.059(7) Uiso 1 1 d . . . . .
H13A H 0.557(3) 0.751(4) 0.2564(13) 0.057(7) Uiso 1 1 d . . . . .
H11 H 0.158(4) -0.605(3) 0.4946(13) 0.063(7) Uiso 1 1 d . . . . .
H13B H 0.503(4) 0.612(3) 0.1859(14) 0.063(8) Uiso 1 1 d . . . . .
H15B H 0.337(4) 0.851(4) 0.1264(16) 0.078(9) Uiso 1 1 d . . . . .
H10 H 0.305(3) -0.335(3) 0.4365(12) 0.048(6) Uiso 1 1 d . . . . .
H15A H 0.385(4) 0.994(4) 0.1930(14) 0.066(8) Uiso 1 1 d . . . . .
H14A H 0.225(4) 0.752(4) 0.2667(16) 0.086(10) Uiso 1 1 d . . . . .
H3 H 0.952(4) 0.174(4) 0.3697(15) 0.080(9) Uiso 1 1 d . . . . .
H14B H 0.173(4) 0.611(4) 0.1977(15) 0.075(9) Uiso 1 1 d . . . . .
H2 H 1.031(5) 0.435(4) 0.3052(16) 0.096(10) Uiso 1 1 d . . . . .
H1 H 0.797(4) 0.582(4) 0.2578(14) 0.073(8) Uiso 1 1 d . . . . .
H17B H 0.144(7) 1.062(7) 0.068(3) 0.19(2) Uiso 1 1 d . . . . .
H17A H 0.176(6) 1.225(6) 0.140(2) 0.161(18) Uiso 1 1 d . . . . .
H16B H 0.041(5) 0.975(5) 0.2079(19) 0.108(13) Uiso 1 1 d . . . . .
H18B H -0.199(5) 1.135(5) 0.148(2) 0.118(15) Uiso 1 1 d . . . . .
H16A H -0.018(6) 0.822(6) 0.134(2) 0.135(15) Uiso 1 1 d . . . . .
H18A H -0.235(6) 1.027(6) 0.079(2) 0.140(16) Uiso 1 1 d . . . . .


_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
O1 C6 1.365(2) . ?
O1 C13 1.432(3) . ?
C9 C10 1.388(3) . ?
C9 C11 1.389(3) 2_646 ?
C9 C8 1.485(3) . ?
C7 C8 1.338(3) . ?
C7 C4 1.463(3) . ?
C7 H7 0.95(2) . ?
C11 C10 1.369(3) . ?
C11 H11 0.94(2) . ?
C8 C12 1.440(3) . ?
N1 C12 1.154(3) . ?
C10 H10 0.93(2) . ?
C5 C6 1.380(3) . ?
C5 C4 1.390(3) . ?
C5 H5 0.920(19) . ?
C4 C3 1.391(3) . ?
C6 C1 1.373(3) . ?
C13 C14 1.491(4) . ?
C13 H13A 0.95(2) . ?
C13 H13B 0.95(3) . ?
C1 C2 1.379(4) . ?
C1 H1 0.91(3) . ?
C14 C15 1.511(4) . ?
C14 H14A 0.96(3) . ?
C14 H14B 0.91(3) . ?
C15 C16 1.522(4) . ?
C15 H15B 0.99(3) . ?
C15 H15A 0.95(3) . ?
C2 C3 1.362(4) . ?
C2 H2 0.89(3) . ?
C3 H3 0.92(3) . ?
C16 C17 1.493(4) . ?
C16 H16B 0.94(3) . ?
C16 H16A 1.01(4) . ?
C17 C18 1.524(5) . ?
C17 H17B 1.09(5) . ?
C17 H17A 0.99(4) . ?
C18 C19 1.460(5) . ?
C18 H18B 0.98(4) . ?
C18 H18A 1.02(4) . ?
C19 C20 1.499(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C6 O1 C13 119.51(18) . . ?
C10 C9 C11 117.02(19) . 2_646 ?
C10 C9 C8 122.04(18) . . ?
C11 C9 C8 120.92(17) 2_646 . ?
C8 C7 C4 131.3(2) . . ?
C8 C7 H7 113.8(14) . . ?
C4 C7 H7 114.8(14) . . ?
C10 C11 C9 121.66(19) . 2_646 ?
C10 C11 H11 117.9(14) . . ?
C9 C11 H11 120.5(15) 2_646 . ?
C7 C8 C12 120.7(2) . . ?
C7 C8 C9 124.98(18) . . ?
C12 C8 C9 114.30(17) . . ?
C11 C10 C9 121.32(19) . . ?
C11 C10 H10 121.9(13) . . ?
C9 C10 H10 116.8(13) . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 118.8(12) . . ?
C4 C5 H5 119.3(12) . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C7 118.20(19) . . ?
C3 C4 C7 124.69(19) . . ?
N1 C12 C8 178.9(3) . . ?
O1 C6 C1 124.0(2) . . ?
O1 C6 C5 116.16(19) . . ?
C1 C6 C5 119.8(2) . . ?
O1 C13 C14 107.6(2) . . ?
O1 C13 H13A 109.8(14) . . ?
C14 C13 H13A 110.4(14) . . ?
O1 C13 H13B 109.2(15) . . ?
C14 C13 H13B 112.1(15) . . ?
H13A C13 H13B 108(2) . . ?
C6 C1 C2 118.8(2) . . ?
C6 C1 H1 120.3(16) . . ?
C2 C1 H1 120.8(16) . . ?
C13 C14 C15 114.9(2) . . ?
C13 C14 H14A 109.6(17) . . ?
C15 C14 H14A 109.7(17) . . ?
C13 C14 H14B 107.4(17) . . ?
C15 C14 H14B 107.2(18) . . ?
H14A C14 H14B 108(2) . . ?
C14 C15 C16 111.2(3) . . ?
C14 C15 H15B 108.9(16) . . ?
C16 C15 H15B 114.7(16) . . ?
C14 C15 H15A 108.9(15) . . ?
C16 C15 H15A 112.7(15) . . ?
H15B C15 H15A 100(2) . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2 119.4(19) . . ?
C1 C2 H2 119.0(19) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 118.4(17) . . ?
C4 C3 H3 120.8(17) . . ?
C17 C16 C15 115.7(3) . . ?
C17 C16 H16B 106(2) . . ?
C15 C16 H16B 109(2) . . ?
C17 C16 H16A 103(2) . . ?
C15 C16 H16A 109(2) . . ?
H16B C16 H16A 114(3) . . ?
C16 C17 C18 114.1(4) . . ?
C16 C17 H17B 102(2) . . ?
C18 C17 H17B 115(2) . . ?
C16 C17 H17A 108(2) . . ?
C18 C17 H17A 112(2) . . ?
H17B C17 H17A 105(4) . . ?
C19 C18 C17 115.4(4) . . ?
C19 C18 H18B 119(2) . . ?
C17 C18 H18B 111(2) . . ?
C19 C18 H18A 105(2) . . ?
C17 C18 H18A 115(2) . . ?
H18B C18 H18A 89(3) . . ?
C18 C19 C20 114.6(4) . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C7 C8 C12 2.5(4) . . . . ?
C4 C7 C8 C9 -177.2(2) . . . . ?
C10 C9 C8 C7 15.5(4) . . . . ?
C11 C9 C8 C7 -165.8(2) 2_646 . . . ?
C10 C9 C8 C12 -164.2(2) . . . . ?
C11 C9 C8 C12 14.5(3) 2_646 . . . ?
C9 C11 C10 C9 -0.9(4) 2_646 . . . ?
C11 C9 C10 C11 0.8(4) 2_646 . . . ?
C8 C9 C10 C11 179.6(2) . . . . ?
C6 C5 C4 C3 1.0(4) . . . . ?
C6 C5 C4 C7 -179.5(2) . . . . ?
C8 C7 C4 C5 171.1(2) . . . . ?
C8 C7 C4 C3 -9.4(4) . . . . ?
C13 O1 C6 C1 1.7(4) . . . . ?
C13 O1 C6 C5 -179.1(2) . . . . ?
C4 C5 C6 O1 -179.1(2) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C6 O1 C13 C14 -174.4(2) . . . . ?
O1 C6 C1 C2 178.0(3) . . . . ?
C5 C6 C1 C2 -1.3(4) . . . . ?
O1 C13 C14 C15 -176.2(3) . . . . ?
C13 C14 C15 C16 178.0(3) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C5 C4 C3 C2 -1.1(4) . . . . ?
C7 C4 C3 C2 179.4(3) . . . . ?
C14 C15 C16 C17 179.0(4) . . . . ?
C15 C16 C17 C18 175.8(4) . . . . ?
C16 C17 C18 C19 -179.8(4) . . . . ?
C17 C18 C19 C20 179.4(4) . . . . ?

_refine_diff_density_max         0.147
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.033


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_preparation       Luminescent
