# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_pca2(1)
_database_code_depnum_ccdc_archive 'CCDC 2209531'
loop_
_audit_author_name
_audit_author_address
'Dengfu Lu'
;HUazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 N2 O2'
_chemical_formula_sum            'C20 H22 N2 O2'
_chemical_formula_weight         322.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.77590(10)
_cell_length_b                   9.07740(10)
_cell_length_c                   26.8337(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3355.54(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8470
_cell_measurement_theta_min      3.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35336
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.183
_diffrn_reflns_theta_min         3.294
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                6505
_reflns_number_total             6657
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.109
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 2997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         6657
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      0.850
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.22179(9) 0.32661(15) 0.55806(5) 0.0265(3) Uani 1 1 d . . . . .
O002 O -0.12907(11) -0.05453(18) 0.67813(5) 0.0313(3) Uani 1 1 d . . . . .
O003 O 0.24031(10) 0.12514(16) 0.44763(5) 0.0279(3) Uani 1 1 d . . . . .
O004 O 0.68321(11) 0.3905(2) 0.35769(6) 0.0346(4) Uani 1 1 d . . . . .
N005 N 0.36432(12) 0.39223(18) 0.48613(6) 0.0242(3) Uani 1 1 d . . . . .
N006 N 0.13247(11) 0.10770(18) 0.38259(6) 0.0232(3) Uani 1 1 d . . . . .
N007 N 0.07370(11) 0.13141(19) 0.50949(6) 0.0245(3) Uani 1 1 d . . . . .
N008 N 0.23855(11) 0.56643(17) 0.58382(6) 0.0236(3) Uani 1 1 d . . . . .
C009 C 0.02047(13) 0.0789(2) 0.55000(7) 0.0218(4) Uani 1 1 d . . . . .
C00A C 0.26521(13) 0.4448(2) 0.55895(7) 0.0222(4) Uani 1 1 d . . . . .
C00B C -0.08419(13) -0.0153(2) 0.63439(7) 0.0245(4) Uani 1 1 d . . . . .
C00C C 0.44872(14) 0.3881(2) 0.45748(7) 0.0228(4) Uani 1 1 d . . . . .
C00D C 0.61073(14) 0.3877(2) 0.39344(7) 0.0257(4) Uani 1 1 d . . . . .
C00E C -0.05567(14) -0.0215(2) 0.54542(7) 0.0240(4) Uani 1 1 d . . . . .
C00F C -0.00944(14) 0.0888(2) 0.63903(7) 0.0256(4) Uani 1 1 d . . . . .
C00G C 0.18839(13) 0.1824(2) 0.34340(7) 0.0248(4) Uani 1 1 d . . . . .
C00H C 0.15924(14) 0.10098(19) 0.43086(8) 0.0233(4) Uani 1 1 d . . . . .
C00I C 0.61115(14) 0.4731(2) 0.43617(8) 0.0267(4) Uani 1 1 d . . . . .
C00J C 0.53097(14) 0.4741(2) 0.46803(7) 0.0250(4) Uani 1 1 d . . . . .
C00K C -0.10775(13) -0.0689(2) 0.58749(7) 0.0240(4) Uani 1 1 d . . . . .
C00L C 0.04178(13) 0.1348(2) 0.59770(7) 0.0245(4) Uani 1 1 d . . . . .
C00M C 0.45079(13) 0.2985(2) 0.41472(7) 0.0244(4) Uani 1 1 d . . . . .
C00N C 0.01607(14) 0.2540(2) 0.34339(8) 0.0268(4) Uani 1 1 d . . . . .
C00O C 0.02676(13) 0.1143(2) 0.37456(7) 0.0234(4) Uani 1 1 d . . . . .
C00P C 0.11541(14) 0.5405(2) 0.65331(8) 0.0260(4) Uani 1 1 d . . . . .
C00Q C 0.06859(13) 0.0611(2) 0.46141(7) 0.0230(4) Uani 1 1 d . . . . .
C00R C 0.53047(14) 0.2986(2) 0.38332(8) 0.0256(4) Uani 1 1 d . . . . .
C00S C 0.10724(15) 0.2514(2) 0.31051(8) 0.0281(4) Uani 1 1 d . . . . .
C00T C 0.28992(13) 0.7009(2) 0.56694(8) 0.0262(4) Uani 1 1 d . . . . .
C00U C 0.35855(13) 0.4800(2) 0.53045(7) 0.0231(4) Uani 1 1 d . . . . .
C00V C 0.25409(15) 0.0823(2) 0.31383(7) 0.0261(4) Uani 1 1 d . . . . .
C00W C 0.34610(15) 0.1310(3) 0.29999(8) 0.0317(4) Uani 1 1 d . . . . .
C00X C -0.01547(14) 0.1133(2) 0.42752(8) 0.0260(4) Uani 1 1 d . . . . .
C00Y C 0.15950(17) 0.4786(3) 0.73768(8) 0.0345(5) Uani 1 1 d . . . . .
C00Z C 0.01832(16) 0.5223(3) 0.66641(9) 0.0404(5) Uani 1 1 d . . . . .
C010 C 0.13961(13) 0.5977(2) 0.60194(8) 0.0259(4) Uani 1 1 d . . . . .
C011 C 0.18557(15) 0.5166(2) 0.68940(8) 0.0292(4) Uani 1 1 d . . . . .
C012 C -0.20798(16) -0.1539(3) 0.67415(9) 0.0348(5) Uani 1 1 d . . . . .
C013 C 0.20609(16) 0.8067(2) 0.55721(9) 0.0341(4) Uani 1 1 d . . . . .
C014 C 0.13637(16) 0.7673(2) 0.59947(10) 0.0349(5) Uani 1 1 d . . . . .
C015 C 0.22176(17) -0.0534(2) 0.29631(9) 0.0335(5) Uani 1 1 d . . . . .
C016 C 0.35049(16) 0.6465(2) 0.52273(8) 0.0310(4) Uani 1 1 d . . . . .
C017 C 0.06254(17) 0.4643(3) 0.75042(9) 0.0350(5) Uani 1 1 d . . . . .
C018 C 0.37021(19) -0.0872(3) 0.25043(9) 0.0437(6) Uani 1 1 d . . . . .
C019 C 0.40398(16) 0.0460(3) 0.26829(8) 0.0396(5) Uani 1 1 d . . . . .
C01A C 0.2790(2) -0.1375(3) 0.26462(9) 0.0421(5) Uani 1 1 d . . . . .
C01B C 0.77880(16) 0.3948(4) 0.37519(10) 0.0420(6) Uani 1 1 d . . . . .
C01C C -0.00788(17) 0.4857(3) 0.71462(10) 0.0443(6) Uani 1 1 d . . . . .
H00L H 0.0951(18) 0.206(3) 0.6015(9) 0.025(6) Uiso 1 1 d . . . . .
H00J H 0.5303(18) 0.537(3) 0.4971(10) 0.021(5) Uiso 1 1 d . . . . .
H00I H 0.6657(18) 0.537(3) 0.4447(9) 0.020(5) Uiso 1 1 d . . . . .
H00A H -0.045(2) 0.258(3) 0.3241(12) 0.039(7) Uiso 1 1 d . . . . .
H01K H -0.263(2) -0.115(3) 0.6549(13) 0.044(8) Uiso 1 1 d . . . . .
H00E H -0.0723(19) -0.064(3) 0.5126(12) 0.034(7) Uiso 1 1 d . . . . .
H00T H 0.3300(18) 0.738(3) 0.5935(10) 0.022(5) Uiso 1 1 d . . . . .
H00G H 0.2256(17) 0.262(3) 0.3598(9) 0.021(6) Uiso 1 1 d . . . . .
H00B H 0.014(2) 0.342(3) 0.3659(12) 0.035(7) Uiso 1 1 d . . . . .
H01N H 0.256(3) -0.230(4) 0.2515(14) 0.050(8) Uiso 1 1 d . . . . .
H01A H 0.227(2) 0.912(4) 0.5589(13) 0.049(8) Uiso 1 1 d . . . . .
H00O H 0.008(2) 0.023(4) 0.3560(12) 0.039(7) Uiso 1 1 d . . . . .
H00K H -0.1613(17) -0.141(3) 0.5830(9) 0.020(5) Uiso 1 1 d . . . . .
H015 H 0.157(3) -0.093(4) 0.3066(13) 0.055(10) Uiso 1 1 d . . . . .
H00F H 0.0109(19) 0.127(3) 0.6720(11) 0.031(6) Uiso 1 1 d . . . . .
H011 H 0.258(2) 0.532(4) 0.6800(12) 0.043(8) Uiso 1 1 d . . . . .
H01J H -0.078(3) 0.473(5) 0.7210(15) 0.064(10) Uiso 1 1 d . . . . .
H005 H 0.326(2) 0.316(4) 0.4848(12) 0.041(7) Uiso 1 1 d . . . . .
H00H H -0.029(2) 0.217(3) 0.4370(11) 0.033(6) Uiso 1 1 d . . . . .
H01B H 0.177(2) 0.784(3) 0.5229(11) 0.034(7) Uiso 1 1 d . . . . .
H00R H 0.5319(18) 0.240(3) 0.3535(10) 0.024(6) Uiso 1 1 d . . . . .
H00Q H 0.066(2) -0.050(4) 0.4654(12) 0.041(8) Uiso 1 1 d . . . . .
H00M H 0.3964(17) 0.236(3) 0.4066(9) 0.019(5) Uiso 1 1 d . . . . .
H00N H -0.072(2) 0.051(3) 0.4298(11) 0.035(7) Uiso 1 1 d . . . . .
H00Y H 0.210(2) 0.457(4) 0.7630(13) 0.050(9) Uiso 1 1 d . . . . .
H01L H -0.233(2) -0.167(3) 0.7087(12) 0.038(7) Uiso 1 1 d . . . . .
H010 H 0.094(2) 0.556(3) 0.5789(11) 0.031(6) Uiso 1 1 d . . . . .
H01C H 0.072(2) 0.807(4) 0.5955(13) 0.047(8) Uiso 1 1 d . . . . .
H01M H -0.191(2) -0.245(4) 0.6578(12) 0.047(8) Uiso 1 1 d . . . . .
H019 H 0.473(3) 0.081(4) 0.2599(14) 0.058(10) Uiso 1 1 d . . . . .
H00C H 0.098(2) 0.187(3) 0.2809(12) 0.033(6) Uiso 1 1 d . . . . .
H00W H 0.371(2) 0.227(4) 0.3133(13) 0.042(8) Uiso 1 1 d . . . . .
H01G H 0.788(3) 0.303(5) 0.3935(15) 0.061(10) Uiso 1 1 d . . . . .
H00U H 0.4172(19) 0.452(3) 0.5532(10) 0.025(6) Uiso 1 1 d . . . . .
H00D H 0.127(2) 0.347(4) 0.3008(11) 0.041(8) Uiso 1 1 d . . . . .
H01D H 0.166(2) 0.810(3) 0.6334(12) 0.042(7) Uiso 1 1 d . . . . .
H017 H 0.044(2) 0.439(4) 0.7867(14) 0.047(8) Uiso 1 1 d . . . . .
H007 H 0.134(2) 0.167(3) 0.5173(11) 0.033(7) Uiso 1 1 d . . . . .
H00Z H -0.038(3) 0.545(5) 0.6402(17) 0.078(12) Uiso 1 1 d . . . . .
H01E H 0.413(3) 0.697(4) 0.5202(13) 0.054(9) Uiso 1 1 d . . . . .
H018 H 0.407(2) -0.158(4) 0.2273(12) 0.047(8) Uiso 1 1 d . . . . .
H01F H 0.313(2) 0.666(4) 0.4887(13) 0.048(8) Uiso 1 1 d . . . . .
H01H H 0.820(2) 0.389(3) 0.3456(12) 0.035(7) Uiso 1 1 d . . . . .
H01I H 0.795(3) 0.475(5) 0.3950(16) 0.065(11) 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
O001 C00A 1.229(2) . ?
O002 C00B 1.374(2) . ?
O002 C012 1.417(3) . ?
O003 C00H 1.224(2) . ?
O004 C00D 1.385(2) . ?
O004 C01B 1.399(3) . ?
N005 C00C 1.394(2) . ?
N005 C00U 1.434(2) . ?
N005 H005 0.87(3) . ?
N006 C00G 1.470(2) . ?
N006 C00H 1.348(3) . ?
N006 C00O 1.473(2) . ?
N007 C009 1.395(2) . ?
N007 C00Q 1.441(2) . ?
N007 H007 0.92(3) . ?
N008 C00A 1.341(2) . ?
N008 C00T 1.482(2) . ?
N008 C010 1.475(2) . ?
C009 C00E 1.395(3) . ?
C009 C00L 1.408(3) . ?
C00A C00U 1.530(2) . ?
C00B C00F 1.403(3) . ?
C00B C00K 1.388(3) . ?
C00C C00J 1.404(3) . ?
C00C C00M 1.407(3) . ?
C00D C00I 1.384(3) . ?
C00D C00R 1.396(3) . ?
C00E C00K 1.405(3) . ?
C00E H00E 0.99(3) . ?
C00F C00L 1.379(3) . ?
C00F H00F 0.99(3) . ?
C00G C00S 1.556(3) . ?
C00G C00V 1.508(3) . ?
C00G H00G 0.99(3) . ?
C00H C00Q 1.537(2) . ?
C00I C00J 1.397(3) . ?
C00I H00I 0.98(2) . ?
C00J H00J 0.97(3) . ?
C00K H00K 1.00(3) . ?
C00L H00L 0.98(3) . ?
C00M C00R 1.384(3) . ?
C00M H00M 0.96(2) . ?
C00N C00O 1.526(3) . ?
C00N C00S 1.535(3) . ?
C00N H00A 0.99(3) . ?
C00N H00B 1.00(3) . ?
C00O C00X 1.536(3) . ?
C00O H00O 1.00(3) . ?
C00P C00Z 1.393(3) . ?
C00P C010 1.510(3) . ?
C00P C011 1.385(3) . ?
C00Q C00X 1.547(3) . ?
C00Q H00Q 1.02(3) . ?
C00R H00R 0.96(3) . ?
C00S H00C 0.99(3) . ?
C00S H00D 0.95(3) . ?
C00T C013 1.524(3) . ?
C00T C016 1.532(3) . ?
C00T H00T 0.96(3) . ?
C00U C016 1.529(3) . ?
C00U H00U 1.04(3) . ?
C00V C00W 1.393(3) . ?
C00V C015 1.391(3) . ?
C00W C019 1.398(3) . ?
C00W H00W 1.00(3) . ?
C00X H00H 1.00(3) . ?
C00X H00N 0.97(3) . ?
C00Y C011 1.388(3) . ?
C00Y C017 1.385(3) . ?
C00Y H00Y 0.99(4) . ?
C00Z C01C 1.384(4) . ?
C00Z H00Z 1.06(4) . ?
C010 C014 1.542(3) . ?
C010 H010 0.96(3) . ?
C011 H011 1.03(3) . ?
C012 H01K 0.98(3) . ?
C012 H01L 1.00(3) . ?
C012 H01M 0.96(4) . ?
C013 C014 1.528(3) . ?
C013 H01A 1.00(4) . ?
C013 H01B 1.03(3) . ?
C014 H01C 0.96(3) . ?
C014 H01D 1.07(3) . ?
C015 C01A 1.389(3) . ?
C015 H015 1.00(4) . ?
C016 H01E 0.98(4) . ?
C016 H01F 1.06(3) . ?
C017 C01C 1.379(4) . ?
C017 H017 1.03(4) . ?
C018 C019 1.381(4) . ?
C018 C01A 1.390(4) . ?
C018 H018 1.03(3) . ?
C019 H019 1.03(4) . ?
C01A H01N 0.96(4) . ?
C01B H01G 0.97(4) . ?
C01B H01H 0.98(3) . ?
C01B H01I 0.93(4) . ?
C01C H01J 0.99(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00B O002 C012 116.49(16) . . ?
C00D O004 C01B 116.55(18) . . ?
C00C N005 C00U 121.22(16) . . ?
C00C N005 H005 117(2) . . ?
C00U N005 H005 116(2) . . ?
C00G N006 C00O 113.24(15) . . ?
C00H N006 C00G 124.40(16) . . ?
C00H N006 C00O 114.39(16) . . ?
C009 N007 C00Q 121.36(15) . . ?
C009 N007 H007 114.9(18) . . ?
C00Q N007 H007 113.9(18) . . ?
C00A N008 C00T 113.26(15) . . ?
C00A N008 C010 125.14(16) . . ?
C010 N008 C00T 112.56(15) . . ?
N007 C009 C00L 118.41(16) . . ?
C00E C009 N007 123.35(17) . . ?
C00E C009 C00L 118.18(17) . . ?
O001 C00A N008 126.52(17) . . ?
O001 C00A C00U 125.58(17) . . ?
N008 C00A C00U 107.88(15) . . ?
O002 C00B C00F 115.41(17) . . ?
O002 C00B C00K 125.35(17) . . ?
C00K C00B C00F 119.23(17) . . ?
N005 C00C C00J 123.15(17) . . ?
N005 C00C C00M 118.81(17) . . ?
C00J C00C C00M 117.98(18) . . ?
O004 C00D C00R 116.56(18) . . ?
C00I C00D O004 124.08(18) . . ?
C00I C00D C00R 119.25(18) . . ?
C009 C00E C00K 120.88(17) . . ?
C009 C00E H00E 120.6(16) . . ?
C00K C00E H00E 118.5(17) . . ?
C00B C00F H00F 121.4(16) . . ?
C00L C00F C00B 120.52(18) . . ?
C00L C00F H00F 117.9(16) . . ?
N006 C00G C00S 102.41(14) . . ?
N006 C00G C00V 114.38(16) . . ?
N006 C00G H00G 106.9(14) . . ?
C00S C00G H00G 109.3(15) . . ?
C00V C00G C00S 112.04(16) . . ?
C00V C00G H00G 111.3(14) . . ?
O003 C00H N006 126.50(18) . . ?
O003 C00H C00Q 125.98(18) . . ?
N006 C00H C00Q 107.50(15) . . ?
C00D C00I C00J 120.50(18) . . ?
C00D C00I H00I 122.1(14) . . ?
C00J C00I H00I 117.4(14) . . ?
C00C C00J H00J 118.9(15) . . ?
C00I C00J C00C 120.73(18) . . ?
C00I C00J H00J 120.3(15) . . ?
C00B C00K C00E 120.12(17) . . ?
C00B C00K H00K 121.0(14) . . ?
C00E C00K H00K 118.9(14) . . ?
C009 C00L H00L 119.0(15) . . ?
C00F C00L C009 121.03(17) . . ?
C00F C00L H00L 119.9(15) . . ?
C00C C00M H00M 120.5(14) . . ?
C00R C00M C00C 120.82(18) . . ?
C00R C00M H00M 118.7(14) . . ?
C00O C00N C00S 102.88(15) . . ?
C00O C00N H00A 113.5(17) . . ?
C00O C00N H00B 109.5(17) . . ?
C00S C00N H00A 113.5(18) . . ?
C00S C00N H00B 112.4(17) . . ?
H00A C00N H00B 105(2) . . ?
N006 C00O C00N 102.09(15) . . ?
N006 C00O C00X 103.82(15) . . ?
N006 C00O H00O 106.9(19) . . ?
C00N C00O C00X 118.41(16) . . ?
C00N C00O H00O 113.0(18) . . ?
C00X C00O H00O 111.1(18) . . ?
C00Z C00P C010 118.88(19) . . ?
C011 C00P C00Z 118.4(2) . . ?
C011 C00P C010 122.52(18) . . ?
N007 C00Q C00H 109.47(15) . . ?
N007 C00Q C00X 115.29(16) . . ?
N007 C00Q H00Q 110.3(19) . . ?
C00H C00Q C00X 102.86(15) . . ?
C00H C00Q H00Q 108.5(18) . . ?
C00X C00Q H00Q 110.0(18) . . ?
C00D C00R H00R 117.7(15) . . ?
C00M C00R C00D 120.67(18) . . ?
C00M C00R H00R 121.6(15) . . ?
C00G C00S H00C 108.0(16) . . ?
C00G C00S H00D 108.7(18) . . ?
C00N C00S C00G 105.55(15) . . ?
C00N C00S H00C 111.4(16) . . ?
C00N C00S H00D 112.0(18) . . ?
H00C C00S H00D 111(2) . . ?
N008 C00T C013 102.09(15) . . ?
N008 C00T C016 103.36(15) . . ?
N008 C00T H00T 109.6(15) . . ?
C013 C00T C016 118.89(18) . . ?
C013 C00T H00T 110.0(15) . . ?
C016 C00T H00T 111.9(15) . . ?
N005 C00U C00A 110.19(15) . . ?
N005 C00U C016 116.16(16) . . ?
N005 C00U H00U 107.8(14) . . ?
C00A C00U H00U 107.8(15) . . ?
C016 C00U C00A 102.30(15) . . ?
C016 C00U H00U 112.2(14) . . ?
C00W C00V C00G 119.66(19) . . ?
C015 C00V C00G 121.27(18) . . ?
C015 C00V C00W 118.8(2) . . ?
C00V C00W C019 120.4(2) . . ?
C00V C00W H00W 119.7(18) . . ?
C019 C00W H00W 119.9(18) . . ?
C00O C00X C00Q 105.21(15) . . ?
C00O C00X H00H 107.6(17) . . ?
C00O C00X H00N 111.6(18) . . ?
C00Q C00X H00H 106.3(17) . . ?
C00Q C00X H00N 112.7(18) . . ?
H00H C00X H00N 113(2) . . ?
C011 C00Y H00Y 121(2) . . ?
C017 C00Y C011 120.2(2) . . ?
C017 C00Y H00Y 119(2) . . ?
C00P C00Z H00Z 120(2) . . ?
C01C C00Z C00P 121.0(2) . . ?
C01C C00Z H00Z 118(2) . . ?
N008 C010 C00P 116.03(16) . . ?
N008 C010 C014 101.81(16) . . ?
N008 C010 H010 108.7(17) . . ?
C00P C010 C014 112.10(17) . . ?
C00P C010 H010 107.6(16) . . ?
C014 C010 H010 110.5(17) . . ?
C00P C011 C00Y 120.7(2) . . ?
C00P C011 H011 118.6(18) . . ?
C00Y C011 H011 120.6(18) . . ?
O002 C012 H01K 113.6(18) . . ?
O002 C012 H01L 105.7(18) . . ?
O002 C012 H01M 113.1(19) . . ?
H01K C012 H01L 106(3) . . ?
H01K C012 H01M 105(3) . . ?
H01L C012 H01M 114(3) . . ?
C00T C013 C014 101.63(17) . . ?
C00T C013 H01A 111.7(19) . . ?
C00T C013 H01B 109.1(16) . . ?
C014 C013 H01A 112(2) . . ?
C014 C013 H01B 111.8(16) . . ?
H01A C013 H01B 110(3) . . ?
C010 C014 H01C 114(2) . . ?
C010 C014 H01D 108.2(16) . . ?
C013 C014 C010 104.32(17) . . ?
C013 C014 H01C 114(2) . . ?
C013 C014 H01D 107.8(17) . . ?
H01C C014 H01D 108(3) . . ?
C00V C015 H015 121(2) . . ?
C01A C015 C00V 120.8(2) . . ?
C01A C015 H015 119(2) . . ?
C00T C016 H01E 112(2) . . ?
C00T C016 H01F 110.2(18) . . ?
C00U C016 C00T 104.68(16) . . ?
C00U C016 H01E 114(2) . . ?
C00U C016 H01F 108.3(18) . . ?
H01E C016 H01F 107(3) . . ?
C00Y C017 H017 119.2(19) . . ?
C01C C017 C00Y 119.6(2) . . ?
C01C C017 H017 121.2(19) . . ?
C019 C018 C01A 119.8(2) . . ?
C019 C018 H018 126.1(19) . . ?
C01A C018 H018 114.1(19) . . ?
C00W C019 H019 120(2) . . ?
C018 C019 C00W 120.1(2) . . ?
C018 C019 H019 120(2) . . ?
C015 C01A C018 120.0(3) . . ?
C015 C01A H01N 121(2) . . ?
C018 C01A H01N 119(2) . . ?
O004 C01B H01G 105(2) . . ?
O004 C01B H01H 105.9(18) . . ?
O004 C01B H01I 116(2) . . ?
H01G C01B H01H 107(3) . . ?
H01G C01B H01I 111(4) . . ?
H01H C01B H01I 112(3) . . ?
C00Z C01C H01J 116(2) . . ?
C017 C01C C00Z 120.1(2) . . ?
C017 C01C H01J 123(2) . . ?

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
O001 C00A C00U N005 27.8(3) . . . . ?
O001 C00A C00U C016 151.90(19) . . . . ?
O002 C00B C00F C00L 178.98(18) . . . . ?
O002 C00B C00K C00E -179.28(18) . . . . ?
O003 C00H C00Q N007 31.7(3) . . . . ?
O003 C00H C00Q C00X 154.78(18) . . . . ?
O004 C00D C00I C00J 173.91(19) . . . . ?
O004 C00D C00R C00M -174.38(18) . . . . ?
N005 C00C C00J C00I -175.64(18) . . . . ?
N005 C00C C00M C00R 175.58(17) . . . . ?
N005 C00U C016 C00T 148.45(16) . . . . ?
N006 C00G C00S C00N 18.8(2) . . . . ?
N006 C00G C00V C00W -140.44(18) . . . . ?
N006 C00G C00V C015 45.2(3) . . . . ?
N006 C00H C00Q N007 -146.89(16) . . . . ?
N006 C00H C00Q C00X -23.83(19) . . . . ?
N006 C00O C00X C00Q -15.90(19) . . . . ?
N007 C009 C00E C00K -179.02(17) . . . . ?
N007 C009 C00L C00F 178.94(17) . . . . ?
N007 C00Q C00X C00O 142.81(16) . . . . ?
N008 C00A C00U N005 -150.77(16) . . . . ?
N008 C00A C00U C016 -26.64(19) . . . . ?
N008 C00T C013 C014 37.3(2) . . . . ?
N008 C00T C016 C00U -20.9(2) . . . . ?
N008 C010 C014 C013 28.8(2) . . . . ?
C009 N007 C00Q C00H -158.59(16) . . . . ?
C009 N007 C00Q C00X 86.1(2) . . . . ?
C009 C00E C00K C00B 0.4(3) . . . . ?
C00A N008 C00T C013 128.40(17) . . . . ?
C00A N008 C00T C016 4.4(2) . . . . ?
C00A N008 C010 C00P 88.4(2) . . . . ?
C00A N008 C010 C014 -149.63(19) . . . . ?
C00A C00U C016 C00T 28.40(19) . . . . ?
C00B C00F C00L C009 0.1(3) . . . . ?
C00C N005 C00U C00A -170.68(16) . . . . ?
C00C N005 C00U C016 73.6(2) . . . . ?
C00C C00M C00R C00D 0.1(3) . . . . ?
C00D C00I C00J C00C 0.3(3) . . . . ?
C00E C009 C00L C00F 1.7(3) . . . . ?
C00F C00B C00K C00E 1.4(3) . . . . ?
C00G N006 C00H O003 -17.1(3) . . . . ?
C00G N006 C00H C00Q 161.54(16) . . . . ?
C00G N006 C00O C00N -26.0(2) . . . . ?
C00G N006 C00O C00X -149.60(15) . . . . ?
C00G C00V C00W C019 -173.36(19) . . . . ?
C00G C00V C015 C01A 172.9(2) . . . . ?
C00H N006 C00G C00S -142.40(18) . . . . ?
C00H N006 C00G C00V 96.2(2) . . . . ?
C00H N006 C00O C00N 124.47(16) . . . . ?
C00H N006 C00O C00X 0.8(2) . . . . ?
C00H C00Q C00X C00O 23.73(18) . . . . ?
C00I C00D C00R C00M 1.9(3) . . . . ?
C00J C00C C00M C00R -1.9(3) . . . . ?
C00K C00B C00F C00L -1.6(3) . . . . ?
C00L C009 C00E C00K -1.9(3) . . . . ?
C00M C00C C00J C00I 1.7(3) . . . . ?
C00N C00O C00X C00Q -128.13(17) . . . . ?
C00O N006 C00G C00S 4.6(2) . . . . ?
C00O N006 C00G C00V -116.84(17) . . . . ?
C00O N006 C00H O003 -163.73(18) . . . . ?
C00O N006 C00H C00Q 14.9(2) . . . . ?
C00O C00N C00S C00G -34.5(2) . . . . ?
C00P C00Z C01C C017 -1.0(4) . . . . ?
C00P C010 C014 C013 153.48(18) . . . . ?
C00Q N007 C009 C00E -14.3(3) . . . . ?
C00Q N007 C009 C00L 168.55(17) . . . . ?
C00R C00D C00I C00J -2.1(3) . . . . ?
C00S C00G C00V C00W 103.6(2) . . . . ?
C00S C00G C00V C015 -70.8(2) . . . . ?
C00S C00N C00O N006 35.92(19) . . . . ?
C00S C00N C00O C00X 149.10(17) . . . . ?
C00T N008 C00A O001 -164.31(18) . . . . ?
C00T N008 C00A C00U 14.2(2) . . . . ?
C00T N008 C010 C00P -127.00(18) . . . . ?
C00T N008 C010 C014 -5.0(2) . . . . ?
C00T C013 C014 C010 -41.7(2) . . . . ?
C00U N005 C00C C00J -3.6(3) . . . . ?
C00U N005 C00C C00M 179.14(17) . . . . ?
C00V C00G C00S C00N 141.84(17) . . . . ?
C00V C00W C019 C018 0.0(3) . . . . ?
C00V C015 C01A C018 0.7(4) . . . . ?
C00W C00V C015 C01A -1.5(3) . . . . ?
C00Y C017 C01C C00Z -0.5(4) . . . . ?
C00Z C00P C010 N008 -159.3(2) . . . . ?
C00Z C00P C010 C014 84.3(2) . . . . ?
C00Z C00P C011 C00Y -1.3(3) . . . . ?
C010 N008 C00A O001 -19.9(3) . . . . ?
C010 N008 C00A C00U 158.63(17) . . . . ?
C010 N008 C00T C013 -20.6(2) . . . . ?
C010 N008 C00T C016 -144.56(16) . . . . ?
C010 C00P C00Z C01C -172.9(2) . . . . ?
C010 C00P C011 C00Y 173.29(19) . . . . ?
C011 C00P C00Z C01C 1.9(4) . . . . ?
C011 C00P C010 N008 26.1(3) . . . . ?
C011 C00P C010 C014 -90.3(2) . . . . ?
C011 C00Y C017 C01C 1.1(4) . . . . ?
C012 O002 C00B C00F 176.97(18) . . . . ?
C012 O002 C00B C00K -2.4(3) . . . . ?
C013 C00T C016 C00U -133.06(18) . . . . ?
C015 C00V C00W C019 1.2(3) . . . . ?
C016 C00T C013 C014 150.14(18) . . . . ?
C017 C00Y C011 C00P -0.1(3) . . . . ?
C019 C018 C01A C015 0.6(4) . . . . ?
C01A C018 C019 C00W -0.9(4) . . . . ?
C01B O004 C00D C00I 42.3(3) . . . . ?
C01B O004 C00D C00R -141.6(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Oxygen-sensitive
