# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_mo210106a
_database_code_depnum_ccdc_archive 'CCDC 2061060'
loop_
_audit_author_name
_audit_author_address
Kunlong-Song
;Hangzhou Normal University
China
;
_audit_update_record             
;
2021-02-04 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 N O2'
_chemical_formula_sum            'C21 H25 N O2'
_chemical_formula_weight         323.42
_chemical_absolute_configuration unk
_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 0.0033 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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.542(3)
_cell_length_b                   11.666(3)
_cell_length_c                   20.268(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.742(7)
_cell_angle_gamma                90
_cell_volume                     3500.3(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    294.55
_cell_measurement_theta_max      20.841
_cell_measurement_theta_min      2.223
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0528 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.9359.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16760
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_temperature      294.55
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.822
_reflns_Friedel_fraction_max     0.635
_reflns_number_gt                4953
_reflns_number_total             8300
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 1633 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8300
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.013
_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)+(0.0472P)²+0.1969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1224
_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
2.a Ternary CH refined with riding coordinates:
 C3(H3), C14(H14), C16(H16), C19(H19), C24(H24), C35(H35), C37(H37), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B),
 C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B),
  C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,
 H41B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C8(H8), C9(H9), C10(H10), N2(H2), C28(H28), C29(H29),
 C30(H30), C31(H31)
;
_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 0.72155(16) 1.1088(2) 0.54268(12) 0.0563(6) Uani 1 1 d . . . . .
O2 O 0.5748(3) 0.8199(3) 0.28567(19) 0.1095(13) Uani 1 1 d . . . . .
N1 N 0.63851(16) 0.9730(2) 0.57565(13) 0.0417(6) Uani 1 1 d . . . . .
H1 H 0.5859 0.9419 0.5648 0.050 Uiso 1 1 calc R U . . .
C1 C 0.6507(2) 1.0543(3) 0.53273(16) 0.0394(7) Uani 1 1 d . . . . .
C2 C 0.5710(2) 1.0764(3) 0.46896(16) 0.0412(8) Uani 1 1 d . . . . .
H2A H 0.5495 1.1542 0.4704 0.049 Uiso 1 1 calc R U . . .
H2B H 0.5222 1.0245 0.4688 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5970(2) 1.0595(3) 0.40291(15) 0.0395(8) Uani 1 1 d . . . . .
H3 H 0.6491 1.1082 0.4052 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6207(3) 0.9348(3) 0.3908(2) 0.0641(11) Uani 1 1 d . . . . .
H4A H 0.6850 0.9269 0.3982 0.077 Uiso 1 1 calc R U . . .
H4B H 0.6032 0.8834 0.4222 0.077 Uiso 1 1 calc R U . . .
C5 C 0.5679(3) 0.9078(4) 0.3160(2) 0.0646(11) Uani 1 1 d . . . . .
C6 C 0.4413(3) 1.0142(4) 0.2248(2) 0.0641(11) Uani 1 1 d . . . . .
H6 H 0.4326 0.9562 0.1920 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5070(2) 1.0041(3) 0.28884(17) 0.0492(9) Uani 1 1 d . . . . .
C8 C 0.3900(3) 1.1104(4) 0.2115(2) 0.0735(13) Uani 1 1 d . . . . .
H8 H 0.3460 1.1187 0.1688 0.088 Uiso 1 1 calc R U . . .
C9 C 0.4025(3) 1.1964(4) 0.2606(2) 0.0745(13) Uani 1 1 d . . . . .
H9 H 0.3658 1.2611 0.2506 0.089 Uiso 1 1 calc R U . . .
C10 C 0.4685(3) 1.1879(3) 0.3242(2) 0.0591(10) Uani 1 1 d . . . . .
H10 H 0.4772 1.2465 0.3567 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5209(2) 1.0899(3) 0.33808(16) 0.0415(8) Uani 1 1 d . . . . .
C12 C 0.70531(19) 0.9310(3) 0.63929(15) 0.0346(7) Uani 1 1 d . . . . .
C13 C 0.7371(3) 1.0261(3) 0.69263(18) 0.0558(10) Uani 1 1 d . . . . .
H13A H 0.6856 1.0599 0.7030 0.067 Uiso 1 1 calc R U . . .
H13B H 0.7668 1.0857 0.6742 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8030(3) 0.9763(4) 0.75887(19) 0.0693(13) Uani 1 1 d . . . . .
H14 H 0.8236 1.0375 0.7932 0.083 Uiso 1 1 calc R U . . .
C15 C 0.7556(3) 0.8846(4) 0.78786(19) 0.0671(11) Uani 1 1 d . . . . .
H15A H 0.7968 0.8539 0.8302 0.080 Uiso 1 1 calc R U . . .
H15B H 0.7044 0.9178 0.7988 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7239(2) 0.7898(3) 0.73561(18) 0.0542(9) Uani 1 1 d . . . . .
H16 H 0.6927 0.7313 0.7545 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6585(2) 0.8395(3) 0.66959(18) 0.0521(9) Uani 1 1 d . . . . .
H17A H 0.6367 0.7788 0.6359 0.063 Uiso 1 1 calc R U . . .
H17B H 0.6069 0.8728 0.6800 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7852(3) 0.8763(4) 0.6234(2) 0.0610(10) Uani 1 1 d . . . . .
H18A H 0.8158 0.9331 0.6036 0.073 Uiso 1 1 calc R U . . .
H18B H 0.7643 0.8153 0.5898 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8514(3) 0.8275(5) 0.6902(3) 0.0822(14) Uani 1 1 d . . . . .
H19 H 0.9037 0.7938 0.6799 0.099 Uiso 1 1 calc R U . . .
C20 C 0.8827(3) 0.9248(5) 0.7431(3) 0.0937(18) Uani 1 1 d . . . . .
H20A H 0.9250 0.8951 0.7853 0.112 Uiso 1 1 calc R U . . .
H20B H 0.9134 0.9832 0.7245 0.112 Uiso 1 1 calc R U . . .
C21 C 0.8033(3) 0.7359(4) 0.7194(2) 0.0750(12) Uani 1 1 d . . . . .
H21A H 0.7825 0.6748 0.6858 0.090 Uiso 1 1 calc R U . . .
H21B H 0.8445 0.7034 0.7612 0.090 Uiso 1 1 calc R U . . .
O3 O 0.45979(15) 0.8702(2) 0.53442(14) 0.0616(7) Uani 1 1 d . . . . .
O4 O 0.3655(3) 0.3819(3) 0.43016(17) 0.0993(11) Uani 1 1 d . . . . .
N2 N 0.31507(16) 0.8210(2) 0.52176(13) 0.0413(6) Uani 1 1 d . . . . .
H2 H 0.2812 0.7737 0.5350 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4038(2) 0.8038(3) 0.54560(17) 0.0423(8) Uani 1 1 d . . . . .
C23 C 0.4338(2) 0.6933(3) 0.58567(17) 0.0425(8) Uani 1 1 d . . . . .
H23A H 0.3824 0.6561 0.5942 0.051 Uiso 1 1 calc R U . . .
H23B H 0.4780 0.7100 0.6300 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4750(2) 0.6145(3) 0.54358(18) 0.0481(8) Uani 1 1 d . . . . .
H24 H 0.5238 0.6556 0.5324 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4062(3) 0.5723(3) 0.47548(19) 0.0607(10) Uani 1 1 d . . . . .
H25A H 0.3461 0.5997 0.4722 0.073 Uiso 1 1 calc R U . . .
H25B H 0.4224 0.6009 0.4359 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4081(3) 0.4442(4) 0.4764(2) 0.0604(10) Uani 1 1 d . . . . .
C27 C 0.4727(2) 0.4076(3) 0.54260(18) 0.0477(9) Uani 1 1 d . . . . .
C28 C 0.4957(3) 0.2977(3) 0.5659(2) 0.0641(11) Uani 1 1 d . . . . .
H28 H 0.4674 0.2348 0.5401 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5612(4) 0.2835(4) 0.6282(3) 0.0810(15) Uani 1 1 d . . . . .
H29 H 0.5782 0.2101 0.6450 0.097 Uiso 1 1 calc R U . . .
C30 C 0.6024(4) 0.3781(5) 0.6663(3) 0.0853(15) Uani 1 1 d . . . . .
H30 H 0.6474 0.3671 0.7083 0.102 Uiso 1 1 calc R U . . .
C31 C 0.5780(3) 0.4881(4) 0.6433(2) 0.0683(12) Uani 1 1 d . . . . .
H31 H 0.6050 0.5509 0.6697 0.082 Uiso 1 1 calc R U . . .
C32 C 0.5123(2) 0.5032(3) 0.57984(18) 0.0483(9) Uani 1 1 d . . . . .
C33 C 0.26958(19) 0.9140(3) 0.47460(16) 0.0368(7) Uani 1 1 d . . . . .
C34 C 0.1680(2) 0.8979(3) 0.4621(2) 0.0537(10) Uani 1 1 d . . . . .
H34A H 0.1546 0.9035 0.5057 0.064 Uiso 1 1 calc R U . . .
H34B H 0.1498 0.8224 0.4428 0.064 Uiso 1 1 calc R U . . .
C35 C 0.1155(2) 0.9900(3) 0.4120(2) 0.0643(12) Uani 1 1 d . . . . .
H35 H 0.0506 0.9793 0.4041 0.077 Uiso 1 1 calc R U . . .
C36 C 0.1436(3) 1.1082(3) 0.4436(2) 0.0705(12) Uani 1 1 d . . . . .
H36A H 0.1101 1.1671 0.4125 0.085 Uiso 1 1 calc R U . . .
H36B H 0.1301 1.1148 0.4871 0.085 Uiso 1 1 calc R U . . .
C37 C 0.2446(3) 1.1249(3) 0.4559(2) 0.0575(10) Uani 1 1 d . . . . .
H37 H 0.2626 1.2009 0.4760 0.069 Uiso 1 1 calc R U . . .
C38 C 0.2967(2) 1.0326(3) 0.50640(18) 0.0494(9) Uani 1 1 d . . . . .
H38A H 0.3611 1.0438 0.5157 0.059 Uiso 1 1 calc R U . . .
H38B H 0.2830 1.0385 0.5499 0.059 Uiso 1 1 calc R U . . .
C39 C 0.2890(2) 0.9051(3) 0.40565(17) 0.0449(8) Uani 1 1 d . . . . .
H39A H 0.2710 0.8302 0.3855 0.054 Uiso 1 1 calc R U . . .
H39B H 0.3532 0.9141 0.4129 0.054 Uiso 1 1 calc R U . . .
C40 C 0.2367(2) 0.9988(3) 0.35592(19) 0.0535(9) Uani 1 1 d . . . . .
H40 H 0.2502 0.9932 0.3119 0.064 Uiso 1 1 calc R U . . .
C41 C 0.1359(3) 0.9811(4) 0.3432(2) 0.0673(11) Uani 1 1 d . . . . .
H41A H 0.1180 0.9062 0.3228 0.081 Uiso 1 1 calc R U . . .
H41B H 0.1020 1.0388 0.3113 0.081 Uiso 1 1 calc R U . . .
C42 C 0.2655(3) 1.1152(3) 0.3879(2) 0.0591(10) Uani 1 1 d . . . . .
H42A H 0.3298 1.1255 0.3958 0.071 Uiso 1 1 calc R U . . .
H42B H 0.2337 1.1748 0.3565 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.234(4) . ?
O2 C5 1.216(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.339(4) . ?
N1 C12 1.472(4) . ?
C1 C2 1.516(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.525(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.539(5) . ?
C3 C11 1.518(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.521(6) . ?
C5 C7 1.464(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(5) . ?
C6 C8 1.354(6) . ?
C7 C11 1.383(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(5) . ?
C12 C13 1.523(4) . ?
C12 C17 1.522(4) . ?
C12 C18 1.516(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.534(5) . ?
C14 H14 0.9800 . ?
C14 C15 1.515(6) . ?
C14 C20 1.497(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.507(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.527(5) . ?
C16 C21 1.507(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.538(6) . ?
C19 H19 0.9800 . ?
C19 C20 1.535(7) . ?
C19 C21 1.524(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O3 C22 1.236(4) . ?
O4 C26 1.211(4) . ?
N2 H2 0.8600 . ?
N2 C22 1.331(4) . ?
N2 C33 1.476(4) . ?
C22 C23 1.519(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.522(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.547(5) . ?
C24 C32 1.517(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.494(5) . ?
C26 C27 1.473(5) . ?
C27 C28 1.375(5) . ?
C27 C32 1.382(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(5) . ?
C33 C34 1.532(4) . ?
C33 C38 1.530(4) . ?
C33 C39 1.520(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.533(5) . ?
C35 H35 0.9800 . ?
C35 C36 1.528(6) . ?
C35 C41 1.524(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.525(5) . ?
C37 H37 0.9800 . ?
C37 C38 1.536(5) . ?
C37 C42 1.513(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.539(5) . ?
C40 H40 0.9800 . ?
C40 C41 1.523(5) . ?
C40 C42 1.513(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

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
C1 N1 H1 116.4 . . ?
C1 N1 C12 127.1(2) . . ?
C12 N1 H1 116.4 . . ?
O1 C1 N1 123.7(3) . . ?
O1 C1 C2 120.6(3) . . ?
N1 C1 C2 115.7(3) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.1(3) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3 108.7 . . ?
C2 C3 C4 113.7(3) . . ?
C4 C3 H3 108.7 . . ?
C11 C3 C2 112.6(3) . . ?
C11 C3 H3 108.7 . . ?
C11 C3 C4 104.1(3) . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 C3 105.8(3) . . ?
C5 C4 H4A 110.6 . . ?
C5 C4 H4B 110.6 . . ?
O2 C5 C4 125.1(4) . . ?
O2 C5 C7 127.1(4) . . ?
C7 C5 C4 107.8(3) . . ?
C7 C6 H6 120.8 . . ?
C8 C6 H6 120.8 . . ?
C8 C6 C7 118.5(4) . . ?
C6 C7 C5 128.5(4) . . ?
C11 C7 C5 110.1(3) . . ?
C11 C7 C6 121.4(4) . . ?
C6 C8 H8 119.6 . . ?
C6 C8 C9 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.3(4) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 H10 121.0 . . ?
C7 C11 C3 111.4(3) . . ?
C10 C11 C3 128.6(3) . . ?
C10 C11 C7 120.0(3) . . ?
N1 C12 C13 111.6(3) . . ?
N1 C12 C17 106.9(2) . . ?
N1 C12 C18 111.0(3) . . ?
C17 C12 C13 108.4(3) . . ?
C18 C12 C13 110.4(3) . . ?
C18 C12 C17 108.3(3) . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.3(3) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C13 C14 H14 109.4 . . ?
C15 C14 C13 109.5(3) . . ?
C15 C14 H14 109.4 . . ?
C20 C14 C13 109.9(4) . . ?
C20 C14 H14 109.4 . . ?
C20 C14 C15 109.4(4) . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.9(3) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C15 C16 H16 109.3 . . ?
C15 C16 C17 108.9(3) . . ?
C15 C16 C21 110.2(3) . . ?
C17 C16 H16 109.3 . . ?
C21 C16 H16 109.3 . . ?
C21 C16 C17 109.7(3) . . ?
C12 C17 C16 110.4(3) . . ?
C12 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C12 C18 H18A 109.7 . . ?
C12 C18 H18B 109.7 . . ?
C12 C18 C19 109.9(3) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19 109.7 . . ?
C20 C19 C18 109.0(4) . . ?
C20 C19 H19 109.7 . . ?
C21 C19 C18 109.0(4) . . ?
C21 C19 H19 109.7 . . ?
C21 C19 C20 109.6(4) . . ?
C14 C20 C19 109.8(3) . . ?
C14 C20 H20A 109.7 . . ?
C14 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C16 C21 C19 108.9(3) . . ?
C16 C21 H21A 109.9 . . ?
C16 C21 H21B 109.9 . . ?
C19 C21 H21A 109.9 . . ?
C19 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 N2 H2 117.1 . . ?
C22 N2 C33 125.8(3) . . ?
C33 N2 H2 117.1 . . ?
O3 C22 N2 123.3(3) . . ?
O3 C22 C23 120.8(3) . . ?
N2 C22 C23 115.9(3) . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C22 C23 C24 109.0(3) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C23 C24 H24 108.8 . . ?
C23 C24 C25 113.5(3) . . ?
C25 C24 H24 108.8 . . ?
C32 C24 C23 114.1(3) . . ?
C32 C24 H24 108.8 . . ?
C32 C24 C25 102.6(3) . . ?
C24 C25 H25A 110.2 . . ?
C24 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 C24 107.6(3) . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
O4 C26 C25 125.9(4) . . ?
O4 C26 C27 126.2(4) . . ?
C27 C26 C25 107.9(3) . . ?
C28 C27 C26 128.1(4) . . ?
C28 C27 C32 122.6(4) . . ?
C32 C27 C26 109.2(3) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.1(4) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(4) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C27 C32 C24 112.7(3) . . ?
C27 C32 C31 118.8(3) . . ?
C31 C32 C24 128.5(3) . . ?
N2 C33 C34 106.4(2) . . ?
N2 C33 C38 112.1(3) . . ?
N2 C33 C39 110.8(2) . . ?
C38 C33 C34 108.5(3) . . ?
C39 C33 C34 108.8(3) . . ?
C39 C33 C38 110.0(3) . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 109.7(3) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35 109.4 . . ?
C36 C35 C34 109.2(4) . . ?
C36 C35 H35 109.4 . . ?
C41 C35 C34 109.9(3) . . ?
C41 C35 H35 109.4 . . ?
C41 C35 C36 109.4(3) . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 109.4(3) . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C36 C37 H37 109.4 . . ?
C36 C37 C38 109.1(3) . . ?
C38 C37 H37 109.4 . . ?
C42 C37 C36 109.7(3) . . ?
C42 C37 H37 109.4 . . ?
C42 C37 C38 109.8(3) . . ?
C33 C38 C37 109.4(3) . . ?
C33 C38 H38A 109.8 . . ?
C33 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C33 C39 H39A 109.7 . . ?
C33 C39 H39B 109.7 . . ?
C33 C39 C40 109.9(3) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C39 C40 H40 109.4 . . ?
C41 C40 C39 109.0(3) . . ?
C41 C40 H40 109.4 . . ?
C42 C40 C39 109.2(3) . . ?
C42 C40 H40 109.4 . . ?
C42 C40 C41 110.4(3) . . ?
C35 C41 H41A 109.9 . . ?
C35 C41 H41B 109.9 . . ?
C40 C41 C35 109.0(3) . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C37 C42 C40 109.9(3) . . ?
C37 C42 H42A 109.7 . . ?
C37 C42 H42B 109.7 . . ?
C40 C42 H42A 109.7 . . ?
C40 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?

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
O1 C1 C2 C3 57.2(4) . . . . ?
O2 C5 C7 C6 3.7(7) . . . . ?
O2 C5 C7 C11 -178.1(5) . . . . ?
N1 C1 C2 C3 -122.4(3) . . . . ?
N1 C12 C13 C14 177.4(3) . . . . ?
N1 C12 C17 C16 179.2(3) . . . . ?
N1 C12 C18 C19 -177.0(3) . . . . ?
C1 N1 C12 C13 61.2(4) . . . . ?
C1 N1 C12 C17 179.6(3) . . . . ?
C1 N1 C12 C18 -62.4(4) . . . . ?
C1 C2 C3 C4 66.3(4) . . . . ?
C1 C2 C3 C11 -175.5(3) . . . . ?
C2 C3 C4 C5 131.7(3) . . . . ?
C2 C3 C11 C7 -130.9(3) . . . . ?
C2 C3 C11 C10 49.7(5) . . . . ?
C3 C4 C5 O2 173.8(4) . . . . ?
C3 C4 C5 C7 -7.7(5) . . . . ?
C4 C3 C11 C7 -7.2(4) . . . . ?
C4 C3 C11 C10 173.4(4) . . . . ?
C4 C5 C7 C6 -174.8(4) . . . . ?
C4 C5 C7 C11 3.4(5) . . . . ?
C5 C7 C11 C3 2.5(4) . . . . ?
C5 C7 C11 C10 -178.0(3) . . . . ?
C6 C7 C11 C3 -179.2(3) . . . . ?
C6 C7 C11 C10 0.4(5) . . . . ?
C6 C8 C9 C10 1.1(7) . . . . ?
C7 C6 C8 C9 -0.4(6) . . . . ?
C8 C6 C7 C5 177.7(4) . . . . ?
C8 C6 C7 C11 -0.4(6) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C9 C10 C11 C3 179.8(3) . . . . ?
C9 C10 C11 C7 0.4(5) . . . . ?
C11 C3 C4 C5 8.7(4) . . . . ?
C12 N1 C1 O1 -2.4(5) . . . . ?
C12 N1 C1 C2 177.2(3) . . . . ?
C12 C13 C14 C15 -60.3(4) . . . . ?
C12 C13 C14 C20 59.8(5) . . . . ?
C12 C18 C19 C20 -58.6(5) . . . . ?
C12 C18 C19 C21 61.1(5) . . . . ?
C13 C12 C17 C16 -60.4(4) . . . . ?
C13 C12 C18 C19 58.7(4) . . . . ?
C13 C14 C15 C16 60.4(5) . . . . ?
C13 C14 C20 C19 -60.8(5) . . . . ?
C14 C15 C16 C17 -59.9(4) . . . . ?
C14 C15 C16 C21 60.6(4) . . . . ?
C15 C14 C20 C19 59.4(4) . . . . ?
C15 C16 C17 C12 60.4(4) . . . . ?
C15 C16 C21 C19 -59.7(4) . . . . ?
C17 C12 C13 C14 59.9(4) . . . . ?
C17 C12 C18 C19 -59.9(4) . . . . ?
C17 C16 C21 C19 60.2(4) . . . . ?
C18 C12 C13 C14 -58.7(4) . . . . ?
C18 C12 C17 C16 59.4(4) . . . . ?
C18 C19 C20 C14 60.0(5) . . . . ?
C18 C19 C21 C16 -60.5(5) . . . . ?
C20 C14 C15 C16 -60.1(4) . . . . ?
C20 C19 C21 C16 58.7(4) . . . . ?
C21 C16 C17 C12 -60.3(4) . . . . ?
C21 C19 C20 C14 -59.3(4) . . . . ?
O3 C22 C23 C24 -66.0(4) . . . . ?
O4 C26 C27 C28 -2.0(7) . . . . ?
O4 C26 C27 C32 176.0(4) . . . . ?
N2 C22 C23 C24 111.5(3) . . . . ?
N2 C33 C34 C35 -178.7(3) . . . . ?
N2 C33 C38 C37 -178.0(3) . . . . ?
N2 C33 C39 C40 176.9(3) . . . . ?
C22 N2 C33 C34 180.0(3) . . . . ?
C22 N2 C33 C38 -61.5(4) . . . . ?
C22 N2 C33 C39 61.8(4) . . . . ?
C22 C23 C24 C25 -66.1(4) . . . . ?
C22 C23 C24 C32 176.9(3) . . . . ?
C23 C24 C25 C26 -123.8(3) . . . . ?
C23 C24 C32 C27 121.7(3) . . . . ?
C23 C24 C32 C31 -57.8(5) . . . . ?
C24 C25 C26 O4 -176.9(4) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C25 C24 C32 C27 -1.4(4) . . . . ?
C25 C24 C32 C31 179.0(4) . . . . ?
C25 C26 C27 C28 179.5(3) . . . . ?
C25 C26 C27 C32 -2.5(4) . . . . ?
C26 C27 C28 C29 176.8(4) . . . . ?
C26 C27 C32 C24 2.5(4) . . . . ?
C26 C27 C32 C31 -177.9(3) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C28 C27 C32 C24 -179.4(3) . . . . ?
C28 C27 C32 C31 0.2(5) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 C30 C31 C32 -1.5(7) . . . . ?
C30 C31 C32 C24 -179.5(4) . . . . ?
C30 C31 C32 C27 1.0(6) . . . . ?
C32 C24 C25 C26 -0.2(4) . . . . ?
C32 C27 C28 C29 -0.9(5) . . . . ?
C33 N2 C22 O3 5.3(5) . . . . ?
C33 N2 C22 C23 -172.1(3) . . . . ?
C33 C34 C35 C36 -60.4(4) . . . . ?
C33 C34 C35 C41 59.7(4) . . . . ?
C33 C39 C40 C41 -61.2(4) . . . . ?
C33 C39 C40 C42 59.5(4) . . . . ?
C34 C33 C38 C37 -60.8(4) . . . . ?
C34 C33 C39 C40 60.2(3) . . . . ?
C34 C35 C36 C37 60.2(4) . . . . ?
C34 C35 C41 C40 -60.2(4) . . . . ?
C35 C36 C37 C38 -60.6(4) . . . . ?
C35 C36 C37 C42 59.7(4) . . . . ?
C36 C35 C41 C40 59.7(4) . . . . ?
C36 C37 C38 C33 61.1(4) . . . . ?
C36 C37 C42 C40 -59.1(4) . . . . ?
C38 C33 C34 C35 60.5(4) . . . . ?
C38 C33 C39 C40 -58.6(3) . . . . ?
C38 C37 C42 C40 60.8(4) . . . . ?
C39 C33 C34 C35 -59.2(4) . . . . ?
C39 C33 C38 C37 58.2(4) . . . . ?
C39 C40 C41 C35 60.5(4) . . . . ?
C39 C40 C42 C37 -60.5(4) . . . . ?
C41 C35 C36 C37 -60.2(4) . . . . ?
C41 C40 C42 C37 59.3(4) . . . . ?
C42 C37 C38 C33 -59.1(4) . . . . ?
C42 C40 C41 C35 -59.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
