# 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. 
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#######################################################################

data_cu_210906_sh_7_49_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2111846'
loop_
_audit_author_name
_audit_author_address
'hong song'
;Zhejiang university
China
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N2 O3'
_chemical_formula_sum            'C36 H32 N2 O3'
_chemical_formula_weight         540.63
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.9718(5)
_cell_length_b                   16.3516(16)
_cell_length_c                   10.9681(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.980(3)
_cell_angle_gamma                90
_cell_volume                     1387.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      68.37
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1141 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.8400.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21238
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.365
_diffrn_reflns_theta_min         4.154
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                5055
_reflns_number_total             5072
_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       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 2388 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.077
_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)+(0.0542P)²+0.1608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14),
 C20(H20), C21(H21), C23(H23), C24(H24), C30(H30), C32(H32)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.68079(18) 0.58800(11) 0.40270(16) 0.0438(4) Uani 1 1 d . . . . .
O2 O 0.21776(16) 0.51956(8) 0.18404(12) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.3259(2) 0.42726(10) 0.07211(16) 0.0451(4) Uani 1 1 d . . . . .
N1 N 0.1405(2) 0.49631(10) 0.48955(15) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.4102(2) 0.55437(11) 0.41688(15) 0.0277(3) Uani 1 1 d . . . . .
H2 H 0.304571 0.546410 0.370984 0.033 Uiso 1 1 calc R . . . .
C1 C 0.0046(3) 0.46582(13) 0.5227(2) 0.0342(4) Uani 1 1 d . . . . .
H1 H -0.099395 0.459365 0.459423 0.041 Uiso 1 1 calc R . . . .
C2 C 0.0048(3) 0.44224(14) 0.6465(2) 0.0399(5) Uani 1 1 d . . . . .
H2A H -0.095666 0.419309 0.665100 0.048 Uiso 1 1 calc R . . . .
C3 C 0.1515(3) 0.45298(14) 0.7387(2) 0.0388(5) Uani 1 1 d . . . . .
H3 H 0.153918 0.438099 0.822781 0.047 Uiso 1 1 calc R . . . .
C4 C 0.3001(3) 0.48623(12) 0.70915(19) 0.0320(4) Uani 1 1 d . . . . .
C5 C 0.2892(3) 0.50523(11) 0.58140(17) 0.0261(4) Uani 1 1 d . . . . .
C6 C 0.4382(3) 0.53500(11) 0.54441(18) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.5913(3) 0.54399(13) 0.6337(2) 0.0347(4) Uani 1 1 d . . . . .
H7 H 0.692200 0.561635 0.609702 0.042 Uiso 1 1 calc R . . . .
C8 C 0.5983(3) 0.52694(14) 0.7613(2) 0.0418(5) Uani 1 1 d . . . . .
H8 H 0.703918 0.535141 0.822291 0.050 Uiso 1 1 calc R . . . .
C9 C 0.4587(3) 0.49925(15) 0.7991(2) 0.0407(5) Uani 1 1 d . . . . .
H9 H 0.467041 0.488600 0.885525 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5259(2) 0.58398(12) 0.35500(19) 0.0284(4) Uani 1 1 d . . . . .
C11 C 0.4543(2) 0.61478(11) 0.22301(18) 0.0261(4) Uani 1 1 d . . . . .
C12 C 0.5300(3) 0.68565(12) 0.1847(2) 0.0300(4) Uani 1 1 d . . . . .
C13 C 0.4816(3) 0.70658(13) 0.0582(2) 0.0342(4) Uani 1 1 d . . . . .
H13 H 0.548748 0.745286 0.026074 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3375(3) 0.67229(13) -0.02218(19) 0.0345(5) Uani 1 1 d . . . . .
H14 H 0.307377 0.687952 -0.108124 0.041 Uiso 1 1 calc R . . . .
C15 C 0.2367(3) 0.61525(12) 0.02148(18) 0.0295(4) Uani 1 1 d . . . . .
C16 C 0.3096(2) 0.58233(12) 0.13936(18) 0.0257(4) Uani 1 1 d . . . . .
C17 C 0.6224(3) 0.74950(14) 0.2777(2) 0.0368(5) Uani 1 1 d . . . . .
H17A H 0.671908 0.791863 0.232123 0.044 Uiso 1 1 calc R . . . .
H17B H 0.718975 0.723255 0.339120 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4964(3) 0.79136(14) 0.3501(2) 0.0386(5) Uani 1 1 d . . . . .
H18A H 0.514805 0.766513 0.434581 0.046 Uiso 1 1 calc R . . . .
H18B H 0.525577 0.850168 0.361286 0.046 Uiso 1 1 calc R . . . .
C19 C 0.3081(3) 0.78296(12) 0.28280(19) 0.0322(4) Uani 1 1 d . . . . .
C20 C 0.2406(3) 0.81791(13) 0.1648(2) 0.0360(5) Uani 1 1 d . . . . .
H20 H 0.293704 0.865132 0.140314 0.043 Uiso 1 1 calc R . . . .
C21 C 0.0982(3) 0.78456(14) 0.0840(2) 0.0366(5) Uani 1 1 d . . . . .
H21 H 0.053955 0.809403 0.004414 0.044 Uiso 1 1 calc R . . . .
C22 C 0.0171(3) 0.71510(13) 0.1161(2) 0.0333(4) Uani 1 1 d . . . . .
C23 C 0.0595(3) 0.69262(13) 0.2425(2) 0.0320(4) Uani 1 1 d . . . . .
H23 H -0.010202 0.654206 0.272708 0.038 Uiso 1 1 calc R . . . .
C24 C 0.2033(3) 0.72626(13) 0.32410(19) 0.0321(4) Uani 1 1 d . . . . .
H24 H 0.231108 0.710356 0.409943 0.038 Uiso 1 1 calc R . . . .
C25 C -0.0787(3) 0.65792(15) 0.0155(2) 0.0394(5) Uani 1 1 d . . . . .
H25A H -0.154265 0.690329 -0.052300 0.047 Uiso 1 1 calc R . . . .
H25B H -0.153550 0.621606 0.051687 0.047 Uiso 1 1 calc R . . . .
C26 C 0.0478(3) 0.60340(15) -0.04290(18) 0.0350(5) Uani 1 1 d . . . . .
H26A H 0.017437 0.545071 -0.036900 0.042 Uiso 1 1 calc R . . . .
H26B H 0.029947 0.617010 -0.133074 0.042 Uiso 1 1 calc R . . . .
C27 C 0.2443(2) 0.44171(12) 0.14798(17) 0.0261(4) Uani 1 1 d . . . . .
C28 C 0.1659(2) 0.37916(11) 0.21643(16) 0.0237(4) Uani 1 1 d . . . . .
C29 C -0.0080(2) 0.38218(12) 0.22104(17) 0.0264(4) Uani 1 1 d . . . . .
C30 C -0.0728(2) 0.31801(13) 0.27972(18) 0.0283(4) Uani 1 1 d . . . . .
H30 H -0.191175 0.319032 0.282066 0.034 Uiso 1 1 calc R . . . .
C31 C 0.0284(3) 0.25292(12) 0.33463(17) 0.0272(4) Uani 1 1 d . . . . .
C32 C 0.2014(3) 0.25286(12) 0.33189(18) 0.0288(4) Uani 1 1 d . . . . .
H32 H 0.273504 0.209460 0.371555 0.035 Uiso 1 1 calc R . . . .
C33 C 0.2724(2) 0.31441(13) 0.27285(17) 0.0268(4) Uani 1 1 d . . . . .
C34 C -0.1292(3) 0.45017(14) 0.1636(2) 0.0386(5) Uani 1 1 d . . . . .
H34A H -0.106529 0.498413 0.218096 0.058 Uiso 1 1 calc GR . . . .
H34B H -0.248960 0.432338 0.154427 0.058 Uiso 1 1 calc GR . . . .
H34C H -0.110877 0.463971 0.080792 0.058 Uiso 1 1 calc GR . . . .
C35 C -0.0453(3) 0.18332(14) 0.3954(2) 0.0369(5) Uani 1 1 d . . . . .
H35A H 0.008550 0.182615 0.485754 0.055 Uiso 1 1 calc GR . . . .
H35B H -0.022008 0.131456 0.357883 0.055 Uiso 1 1 calc GR . . . .
H35C H -0.170465 0.190657 0.382179 0.055 Uiso 1 1 calc GR . . . .
C36 C 0.4622(3) 0.31038(16) 0.2751(2) 0.0398(5) Uani 1 1 d . . . . .
H36A H 0.475750 0.297652 0.190673 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.517606 0.267637 0.333726 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.516381 0.363233 0.302254 0.060 Uiso 1 1 calc GR . . . .


_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 C10 1.221(2) . ?
O2 C16 1.416(2) . ?
O2 C27 1.364(2) . ?
O3 C27 1.198(2) . ?
N1 C1 1.320(3) . ?
N1 C5 1.366(3) . ?
N2 H2 0.8800 . ?
N2 C6 1.399(2) . ?
N2 C10 1.360(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.411(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.360(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(3) . ?
C4 C5 1.417(3) . ?
C4 C9 1.419(3) . ?
C5 C6 1.429(3) . ?
C6 C7 1.376(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.415(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.356(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.509(3) . ?
C11 C12 1.416(3) . ?
C11 C16 1.394(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.519(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 C16 1.392(3) . ?
C15 C26 1.513(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.579(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.511(3) . ?
C19 C20 1.398(3) . ?
C19 C24 1.394(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(3) . ?
C22 C23 1.394(3) . ?
C22 C25 1.506(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.592(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.492(3) . ?
C28 C29 1.400(3) . ?
C28 C33 1.404(3) . ?
C29 C30 1.394(3) . ?
C29 C34 1.508(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C31 C32 1.387(3) . ?
C31 C35 1.508(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C33 C36 1.509(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C27 O2 C16 116.54(14) . . ?
C1 N1 C5 117.45(17) . . ?
C6 N2 H2 116.0 . . ?
C10 N2 H2 116.0 . . ?
C10 N2 C6 128.05(16) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(2) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 117.20(19) . . ?
C3 C4 C9 123.7(2) . . ?
C5 C4 C9 119.1(2) . . ?
N1 C5 C4 122.73(18) . . ?
N1 C5 C6 117.36(17) . . ?
C4 C5 C6 119.90(18) . . ?
N2 C6 C5 114.73(16) . . ?
C7 C6 N2 125.98(18) . . ?
C7 C6 C5 119.27(18) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
O1 C10 N2 122.90(18) . . ?
O1 C10 C11 120.16(18) . . ?
N2 C10 C11 116.92(16) . . ?
C12 C11 C10 117.91(18) . . ?
C16 C11 C10 124.45(17) . . ?
C16 C11 C12 117.42(17) . . ?
C11 C12 C17 122.39(18) . . ?
C13 C12 C11 117.49(19) . . ?
C13 C12 C17 118.24(18) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.53(18) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.78(18) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 115.66(19) . . ?
C14 C15 C26 121.22(18) . . ?
C16 C15 C26 121.97(18) . . ?
C11 C16 O2 117.60(16) . . ?
C15 C16 O2 117.84(17) . . ?
C15 C16 C11 123.93(18) . . ?
C12 C17 H17A 109.3 . . ?
C12 C17 H17B 109.3 . . ?
C12 C17 C18 111.77(17) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 113.14(17) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C20 C19 C18 122.0(2) . . ?
C24 C19 C18 120.28(19) . . ?
C24 C19 C20 116.5(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(2) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 116.8(2) . . ?
C21 C22 C25 120.3(2) . . ?
C23 C22 C25 121.5(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.38(19) . . ?
C23 C24 H24 119.3 . . ?
C22 C25 H25A 109.1 . . ?
C22 C25 H25B 109.1 . . ?
C22 C25 C26 112.56(17) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C15 C26 C25 113.35(16) . . ?
C15 C26 H26A 108.9 . . ?
C15 C26 H26B 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
O2 C27 C28 112.37(15) . . ?
O3 C27 O2 122.26(18) . . ?
O3 C27 C28 125.34(18) . . ?
C29 C28 C27 122.17(17) . . ?
C29 C28 C33 120.61(17) . . ?
C33 C28 C27 117.17(16) . . ?
C28 C29 C34 123.43(17) . . ?
C30 C29 C28 118.09(18) . . ?
C30 C29 C34 118.47(17) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 C29 122.55(17) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C32 118.03(18) . . ?
C30 C31 C35 121.65(18) . . ?
C32 C31 C35 120.32(19) . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.93(18) . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C36 122.50(18) . . ?
C32 C33 C28 118.75(17) . . ?
C32 C33 C36 118.72(18) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
O1 C10 C11 C12 -36.9(3) . . . . ?
O1 C10 C11 C16 148.7(2) . . . . ?
O2 C27 C28 C29 53.1(2) . . . . ?
O2 C27 C28 C33 -129.34(17) . . . . ?
O3 C27 C28 C29 -128.9(2) . . . . ?
O3 C27 C28 C33 48.7(3) . . . . ?
N1 C1 C2 C3 1.6(3) . . . . ?
N1 C5 C6 N2 2.2(2) . . . . ?
N1 C5 C6 C7 -179.24(18) . . . . ?
N2 C6 C7 C8 175.8(2) . . . . ?
N2 C10 C11 C12 141.48(18) . . . . ?
N2 C10 C11 C16 -33.0(3) . . . . ?
C1 N1 C5 C4 -2.5(3) . . . . ?
C1 N1 C5 C6 177.43(17) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C2 C3 C4 C9 -179.8(2) . . . . ?
C3 C4 C5 N1 3.3(3) . . . . ?
C3 C4 C5 C6 -176.68(17) . . . . ?
C3 C4 C9 C8 176.0(2) . . . . ?
C4 C5 C6 N2 -177.83(17) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 N1 C1 C2 0.0(3) . . . . ?
C5 C4 C9 C8 -2.2(3) . . . . ?
C5 C6 C7 C8 -2.5(3) . . . . ?
C6 N2 C10 O1 9.7(3) . . . . ?
C6 N2 C10 C11 -168.58(18) . . . . ?
C6 C7 C8 C9 2.0(3) . . . . ?
C7 C8 C9 C4 0.3(4) . . . . ?
C9 C4 C5 N1 -178.42(18) . . . . ?
C9 C4 C5 C6 1.6(3) . . . . ?
C10 N2 C6 C5 179.75(18) . . . . ?
C10 N2 C6 C7 1.3(3) . . . . ?
C10 C11 C12 C13 170.58(18) . . . . ?
C10 C11 C12 C17 -25.3(3) . . . . ?
C10 C11 C16 O2 4.0(3) . . . . ?
C10 C11 C16 C15 174.73(18) . . . . ?
C11 C12 C13 C14 14.8(3) . . . . ?
C11 C12 C17 C18 -62.6(3) . . . . ?
C12 C11 C16 O2 -170.47(16) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C12 C17 C18 C19 -20.6(3) . . . . ?
C13 C12 C17 C18 101.5(2) . . . . ?
C13 C14 C15 C16 -13.8(3) . . . . ?
C13 C14 C15 C26 154.2(2) . . . . ?
C14 C15 C16 O2 -175.40(16) . . . . ?
C14 C15 C16 C11 13.9(3) . . . . ?
C14 C15 C26 C25 -92.4(2) . . . . ?
C16 O2 C27 O3 -7.7(3) . . . . ?
C16 O2 C27 C28 170.40(15) . . . . ?
C16 C11 C12 C13 -14.5(3) . . . . ?
C16 C11 C12 C17 149.60(19) . . . . ?
C16 C15 C26 C25 74.8(2) . . . . ?
C17 C12 C13 C14 -150.0(2) . . . . ?
C17 C18 C19 C20 -63.6(3) . . . . ?
C17 C18 C19 C24 103.1(2) . . . . ?
C18 C19 C20 C21 153.1(2) . . . . ?
C18 C19 C24 C23 -153.19(19) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C19 C24 C23 14.2(3) . . . . ?
C20 C21 C22 C23 14.8(3) . . . . ?
C20 C21 C22 C25 -152.0(2) . . . . ?
C21 C22 C23 C24 -14.6(3) . . . . ?
C21 C22 C25 C26 74.2(2) . . . . ?
C22 C23 C24 C19 0.2(3) . . . . ?
C22 C25 C26 C15 4.7(3) . . . . ?
C23 C22 C25 C26 -92.0(2) . . . . ?
C24 C19 C20 C21 -14.1(3) . . . . ?
C25 C22 C23 C24 152.0(2) . . . . ?
C26 C15 C16 O2 16.7(3) . . . . ?
C26 C15 C16 C11 -153.95(19) . . . . ?
C27 O2 C16 C11 -102.94(19) . . . . ?
C27 O2 C16 C15 85.8(2) . . . . ?
C27 C28 C29 C30 175.59(16) . . . . ?
C27 C28 C29 C34 -3.1(3) . . . . ?
C27 C28 C33 C32 -176.78(17) . . . . ?
C27 C28 C33 C36 5.0(3) . . . . ?
C28 C29 C30 C31 1.1(3) . . . . ?
C29 C28 C33 C32 0.8(3) . . . . ?
C29 C28 C33 C36 -177.35(19) . . . . ?
C29 C30 C31 C32 0.8(3) . . . . ?
C29 C30 C31 C35 -178.80(18) . . . . ?
C30 C31 C32 C33 -2.0(3) . . . . ?
C31 C32 C33 C28 1.2(3) . . . . ?
C31 C32 C33 C36 179.41(19) . . . . ?
C33 C28 C29 C30 -1.9(3) . . . . ?
C33 C28 C29 C34 179.44(18) . . . . ?
C34 C29 C30 C31 179.79(19) . . . . ?
C35 C31 C32 C33 177.67(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
