# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_zyx_0530_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2241219'
loop_
_audit_author_name
_audit_author_address
leibowen
;scu
China
;
_audit_update_record             
;
2023-02-11 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H40 N2 O'
_chemical_formula_sum            'C46 H40 N2 O'
_chemical_formula_weight         636.80
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4218(5)
_cell_length_b                   12.9960(6)
_cell_length_c                   14.5646(8)
_cell_angle_alpha                90.383(2)
_cell_angle_beta                 100.408(2)
_cell_angle_gamma                98.456(2)
_cell_volume                     1733.95(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7440
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1371 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.9179.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41314
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4979
_reflns_number_total             7950
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+0.2547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1414
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C21(H21), C22(H22),
 C24(H24), C25(H25), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C), C42(H42A,H42B,H42C)
;
_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 0.67643(16) 0.49385(9) 1.06320(9) 0.0572(4) Uani 1 1 d . . . . .
N1 N 0.30017(15) 0.36139(11) 0.60838(10) 0.0436(4) Uani 1 1 d . . . . .
C2 C 0.74894(16) 0.62225(11) 0.85463(11) 0.0328(3) Uani 1 1 d . . . . .
N3 N 1.01848(14) 0.86405(9) 0.86236(10) 0.0375(3) Uani 1 1 d . . . . .
C46 C 0.0173(4) 0.3212(3) 0.40167(18) 0.1361(15) Uani 1 1 d . . . . .
H46A H 0.0894 0.3826 0.4097 0.204 Uiso 1 1 calc R U . . .
H46B H -0.0781 0.3408 0.3965 0.204 Uiso 1 1 calc R U . . .
H46C H 0.0227 0.2833 0.3459 0.204 Uiso 1 1 calc R U . . .
C45 C 0.1979(2) 0.22443(14) 0.49144(13) 0.0483(5) Uani 1 1 d . . . . .
C3 C 0.31949(19) 0.28119(13) 0.54926(12) 0.0425(4) Uani 1 1 d . . . . .
C4 C 0.42464(18) 0.42270(13) 0.66594(12) 0.0411(4) Uani 1 1 d . . . . .
C5 C 0.48053(18) 0.38941(12) 0.75289(12) 0.0404(4) Uani 1 1 d . . . . .
H5 H 0.4451 0.3233 0.7704 0.048 Uiso 1 1 calc R U . . .
C6 C 0.58837(17) 0.45210(11) 0.81495(11) 0.0341(4) Uani 1 1 d . . . . .
C7 C 0.64275(16) 0.55101(11) 0.78688(11) 0.0328(3) Uani 1 1 d . . . . .
C8 C 0.83203(17) 0.71068(12) 0.82739(12) 0.0372(4) Uani 1 1 d . . . . .
H8 H 0.8237 0.7251 0.7643 0.045 Uiso 1 1 calc R U . . .
C9 C 0.92696(17) 0.77742(11) 0.89336(12) 0.0357(4) Uani 1 1 d . . . . .
C10 C 1.14325(17) 0.84285(12) 0.82913(11) 0.0353(4) Uani 1 1 d . . . . .
C11 C 1.22934(18) 0.92316(12) 0.79167(12) 0.0402(4) Uani 1 1 d . . . . .
C12 C 1.3461(2) 0.89872(14) 0.75474(14) 0.0535(5) Uani 1 1 d . . . . .
H12 H 1.4010 0.9506 0.7268 0.064 Uiso 1 1 calc R U . . .
C13 C 1.3839(2) 0.79999(15) 0.75794(15) 0.0574(5) Uani 1 1 d . . . . .
H13 H 1.4630 0.7858 0.7326 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8242(2) 1.12130(15) 0.76433(17) 0.0649(6) Uani 1 1 d . . . . .
H14 H 0.7801 1.1770 0.7396 0.078 Uiso 1 1 calc R U . . .
C15 C 0.9679(2) 1.11721(14) 0.75990(15) 0.0576(5) Uani 1 1 d . . . . .
H15 H 1.0202 1.1714 0.7329 0.069 Uiso 1 1 calc R U . . .
C16 C 1.0375(2) 1.03442(12) 0.79462(13) 0.0437(4) Uani 1 1 d . . . . .
C17 C 1.2007(2) 1.03453(13) 0.80206(14) 0.0500(5) Uani 1 1 d . . . . .
C18 C 1.2650(3) 1.10540(17) 0.7315(2) 0.0859(8) Uani 1 1 d . . . . .
H18A H 1.2212 1.0801 0.6693 0.129 Uiso 1 1 calc R U . . .
H18B H 1.3685 1.1057 0.7407 0.129 Uiso 1 1 calc R U . . .
H18C H 1.2455 1.1749 0.7404 0.129 Uiso 1 1 calc R U . . .
C19 C 1.2767(2) 1.07332(16) 0.90198(18) 0.0740(7) Uani 1 1 d . . . . .
H19A H 1.2619 1.1438 0.9119 0.111 Uiso 1 1 calc R U . . .
H19B H 1.3794 1.0705 0.9094 0.111 Uiso 1 1 calc R U . . .
H19C H 1.2360 1.0298 0.9467 0.111 Uiso 1 1 calc R U . . .
C20 C 0.95455(18) 0.95199(12) 0.83184(12) 0.0394(4) Uani 1 1 d . . . . .
C21 C 0.8104(2) 0.95789(14) 0.83836(15) 0.0517(5) Uani 1 1 d . . . . .
H21 H 0.7567 0.9043 0.8651 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7462(2) 1.04291(16) 0.80538(16) 0.0630(6) Uani 1 1 d . . . . .
H22 H 0.6504 1.0469 0.8110 0.076 Uiso 1 1 calc R U . . .
C23 C 0.76498(16) 0.60287(11) 0.95036(11) 0.0337(4) Uani 1 1 d . . . . .
C24 C 0.85523(18) 0.67323(12) 1.01582(12) 0.0375(4) Uani 1 1 d . . . . .
H24 H 0.8611 0.6613 1.0792 0.045 Uiso 1 1 calc R U . . .
C25 C 0.93641(17) 0.76075(12) 0.98746(12) 0.0374(4) Uani 1 1 d . . . . .
H25 H 0.9966 0.8077 1.0313 0.045 Uiso 1 1 calc R U . . .
C26 C 0.69027(17) 0.50389(12) 0.98251(12) 0.0367(4) Uani 1 1 d . . . . .
C27 C 0.64816(17) 0.41379(11) 0.91078(12) 0.0357(4) Uani 1 1 d . . . . .
C28 C 0.7946(2) 0.37508(16) 0.90705(15) 0.0562(5) Uani 1 1 d . . . . .
H28A H 0.7783 0.3181 0.8623 0.084 Uiso 1 1 calc R U . . .
H28B H 0.8345 0.3523 0.9675 0.084 Uiso 1 1 calc R U . . .
H28C H 0.8618 0.4308 0.8890 0.084 Uiso 1 1 calc R U . . .
C29 C 0.58946(18) 0.58217(12) 0.69724(12) 0.0401(4) Uani 1 1 d . . . . .
H29 H 0.6280 0.6466 0.6777 0.048 Uiso 1 1 calc R U . . .
C30 C 0.48046(19) 0.51908(13) 0.63700(12) 0.0435(4) Uani 1 1 d . . . . .
H30 H 0.4451 0.5411 0.5778 0.052 Uiso 1 1 calc R U . . .
C31 C -0.0683(3) 0.1531(3) 0.4751(3) 0.1317(16) Uani 1 1 d . . . . .
H31A H -0.0564 0.1107 0.4236 0.198 Uiso 1 1 calc R U . . .
H31B H -0.1646 0.1718 0.4636 0.198 Uiso 1 1 calc R U . . .
H31C H -0.0548 0.1148 0.5313 0.198 Uiso 1 1 calc R U . . .
C32 C 0.03650(19) 0.31650(13) 0.57137(12) 0.0427(4) Uani 1 1 d . . . . .
C33 C -0.0983(2) 0.33005(16) 0.59202(15) 0.0562(5) Uani 1 1 d . . . . .
H33 H -0.1826 0.2952 0.5549 0.067 Uiso 1 1 calc R U . . .
C34 C -0.1113(2) 0.39334(17) 0.66550(17) 0.0665(6) Uani 1 1 d . . . . .
H34 H -0.2029 0.4010 0.6775 0.080 Uiso 1 1 calc R U . . .
C35 C 0.0127(2) 0.44481(16) 0.72061(16) 0.0644(6) Uani 1 1 d . . . . .
H35 H 0.0051 0.4877 0.7703 0.077 Uiso 1 1 calc R U . . .
C36 C 0.1480(2) 0.43342(14) 0.70297(14) 0.0517(5) Uani 1 1 d . . . . .
H36 H 0.2314 0.4680 0.7413 0.062 Uiso 1 1 calc R U . . .
C37 C 0.16129(18) 0.37019(12) 0.62782(12) 0.0388(4) Uani 1 1 d . . . . .
C38 C 0.2235(3) 0.14496(17) 0.43504(16) 0.0705(7) Uani 1 1 d . . . . .
H38 H 0.1445 0.1062 0.3959 0.085 Uiso 1 1 calc R U . . .
C39 C 0.3603(3) 0.1215(2) 0.4348(2) 0.0908(9) Uani 1 1 d . . . . .
H39 H 0.3731 0.0674 0.3964 0.109 Uiso 1 1 calc R U . . .
C40 C 0.4783(3) 0.1782(2) 0.4914(2) 0.0834(8) Uani 1 1 d . . . . .
H40 H 0.5716 0.1629 0.4913 0.100 Uiso 1 1 calc R U . . .
C41 C 0.4584(2) 0.25775(16) 0.54820(15) 0.0598(6) Uani 1 1 d . . . . .
H41 H 0.5387 0.2963 0.5863 0.072 Uiso 1 1 calc R U . . .
C42 C 0.5462(2) 0.32541(13) 0.94394(14) 0.0524(5) Uani 1 1 d . . . . .
H42A H 0.4502 0.3441 0.9376 0.079 Uiso 1 1 calc R U . . .
H42B H 0.5821 0.3131 1.0083 0.079 Uiso 1 1 calc R U . . .
H42C H 0.5423 0.2634 0.9068 0.079 Uiso 1 1 calc R U . . .
C43 C 1.18325(19) 0.74376(13) 0.83322(12) 0.0426(4) Uani 1 1 d . . . . .
H43 H 1.1279 0.6907 0.8596 0.051 Uiso 1 1 calc R U . . .
C44 C 1.3033(2) 0.72305(14) 0.79887(14) 0.0505(5) Uani 1 1 d . . . . .
H44 H 1.3298 0.6568 0.8034 0.061 Uiso 1 1 calc R U . . .
C1 C 0.0459(2) 0.25270(17) 0.48576(14) 0.0579(5) 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
O1 C26 1.211(2) . ?
N1 C3 1.400(2) . ?
N1 C4 1.440(2) . ?
N1 C37 1.408(2) . ?
C2 C7 1.480(2) . ?
C2 C8 1.395(2) . ?
C2 C23 1.404(2) . ?
N3 C9 1.4411(19) . ?
N3 C10 1.411(2) . ?
N3 C20 1.407(2) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C1 1.527(4) . ?
C45 C3 1.400(2) . ?
C45 C38 1.391(3) . ?
C45 C1 1.518(3) . ?
C3 C41 1.389(3) . ?
C4 C5 1.379(2) . ?
C4 C30 1.384(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(2) . ?
C6 C7 1.404(2) . ?
C6 C27 1.523(2) . ?
C7 C29 1.397(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(2) . ?
C9 C25 1.378(2) . ?
C10 C11 1.401(2) . ?
C10 C43 1.393(2) . ?
C11 C12 1.384(2) . ?
C11 C17 1.522(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9300 . ?
C13 C44 1.371(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(3) . ?
C14 C22 1.372(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(3) . ?
C16 C17 1.521(3) . ?
C16 C20 1.402(2) . ?
C17 C18 1.531(3) . ?
C17 C19 1.547(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.392(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(2) . ?
C23 C26 1.493(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.522(2) . ?
C27 C28 1.546(2) . ?
C27 C42 1.525(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.383(2) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C1 1.544(3) . ?
C32 C33 1.392(3) . ?
C32 C37 1.395(2) . ?
C32 C1 1.516(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.373(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.399(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.370(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(3) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.376(2) . ?
C44 H44 0.9300 . ?

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
C3 N1 C4 120.22(14) . . ?
C3 N1 C37 120.98(13) . . ?
C37 N1 C4 117.50(14) . . ?
C8 C2 C7 122.44(15) . . ?
C8 C2 C23 117.99(14) . . ?
C23 C2 C7 119.55(13) . . ?
C10 N3 C9 117.43(12) . . ?
C20 N3 C9 117.93(13) . . ?
C20 N3 C10 119.75(13) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 C46 H46A 109.5 . . ?
C1 C46 H46B 109.5 . . ?
C1 C46 H46C 109.5 . . ?
C3 C45 C1 121.57(16) . . ?
C38 C45 C3 117.06(18) . . ?
C38 C45 C1 121.26(17) . . ?
C45 C3 N1 119.60(16) . . ?
C41 C3 N1 120.25(16) . . ?
C41 C3 C45 120.15(16) . . ?
C5 C4 N1 120.07(15) . . ?
C5 C4 C30 120.00(15) . . ?
C30 C4 N1 119.73(16) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.70(15) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 118.51(15) . . ?
C5 C6 C27 120.78(14) . . ?
C7 C6 C27 120.70(14) . . ?
C6 C7 C2 119.30(14) . . ?
C29 C7 C2 121.37(14) . . ?
C29 C7 C6 119.24(14) . . ?
C2 C8 H8 119.7 . . ?
C9 C8 C2 120.69(15) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 N3 119.16(15) . . ?
C25 C9 N3 119.92(14) . . ?
C25 C9 C8 120.91(14) . . ?
C11 C10 N3 119.44(14) . . ?
C43 C10 N3 121.37(14) . . ?
C43 C10 C11 119.18(15) . . ?
C10 C11 C17 118.97(15) . . ?
C12 C11 C10 118.10(15) . . ?
C12 C11 C17 122.63(15) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.25(17) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.4 . . ?
C44 C13 C12 119.21(18) . . ?
C44 C13 H13 120.4 . . ?
C15 C14 H14 120.1 . . ?
C22 C14 H14 120.1 . . ?
C22 C14 C15 119.78(19) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.01(18) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 122.94(16) . . ?
C15 C16 C20 117.75(17) . . ?
C20 C16 C17 119.06(15) . . ?
C11 C17 C18 111.76(16) . . ?
C11 C17 C19 106.30(16) . . ?
C16 C17 C11 109.20(13) . . ?
C16 C17 C18 112.35(18) . . ?
C16 C17 C19 107.99(16) . . ?
C18 C17 C19 108.99(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 N3 119.43(15) . . ?
C21 C20 N3 120.70(15) . . ?
C21 C20 C16 119.88(16) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.58(18) . . ?
C22 C21 H21 119.7 . . ?
C14 C22 C21 119.88(19) . . ?
C14 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C2 C23 C26 120.07(14) . . ?
C24 C23 C2 120.52(14) . . ?
C24 C23 C26 119.35(15) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.57(15) . . ?
C25 C24 H24 119.7 . . ?
C9 C25 C24 119.15(15) . . ?
C9 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
O1 C26 C23 121.41(15) . . ?
O1 C26 C27 122.30(14) . . ?
C23 C26 C27 115.97(14) . . ?
C6 C27 C28 108.74(14) . . ?
C6 C27 C42 113.74(14) . . ?
C26 C27 C6 110.62(12) . . ?
C26 C27 C28 103.75(14) . . ?
C26 C27 C42 111.17(14) . . ?
C42 C27 C28 108.28(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C29 H29 119.4 . . ?
C30 C29 C7 121.27(15) . . ?
C30 C29 H29 119.4 . . ?
C4 C30 H30 120.4 . . ?
C29 C30 C4 119.20(16) . . ?
C29 C30 H30 120.4 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C31 H31A 109.5 . . ?
C1 C31 H31B 109.5 . . ?
C1 C31 H31C 109.5 . . ?
C33 C32 C37 117.63(17) . . ?
C33 C32 C1 120.75(16) . . ?
C37 C32 C1 121.43(16) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122.40(19) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.08(19) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.48(18) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 N1 119.89(15) . . ?
C32 C37 C36 119.91(16) . . ?
C36 C37 N1 120.19(15) . . ?
C45 C38 H38 118.7 . . ?
C39 C38 C45 122.6(2) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(2) . . ?
C41 C40 H40 120.1 . . ?
C3 C41 H41 119.7 . . ?
C40 C41 C3 120.69(19) . . ?
C40 C41 H41 119.7 . . ?
C27 C42 H42A 109.5 . . ?
C27 C42 H42B 109.5 . . ?
C27 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C10 C43 H43 119.5 . . ?
C44 C43 C10 121.10(16) . . ?
C44 C43 H43 119.5 . . ?
C13 C44 C43 120.02(17) . . ?
C13 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C1 C31 110.8(2) . . ?
C45 C1 C46 107.55(19) . . ?
C45 C1 C31 110.1(2) . . ?
C32 C1 C46 107.1(2) . . ?
C32 C1 C45 111.04(15) . . ?
C32 C1 C31 110.16(17) . . ?

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 C26 C27 C6 145.55(17) . . . . ?
O1 C26 C27 C28 -97.99(19) . . . . ?
O1 C26 C27 C42 18.2(2) . . . . ?
N1 C3 C41 C40 179.1(2) . . . . ?
N1 C4 C5 C6 -171.90(15) . . . . ?
N1 C4 C30 C29 172.93(15) . . . . ?
C2 C7 C29 C30 -174.02(15) . . . . ?
C2 C8 C9 N3 175.74(14) . . . . ?
C2 C8 C9 C25 -3.1(2) . . . . ?
C2 C23 C24 C25 -3.3(2) . . . . ?
C2 C23 C26 O1 -164.42(16) . . . . ?
C2 C23 C26 C27 22.0(2) . . . . ?
N3 C9 C25 C24 -175.54(14) . . . . ?
N3 C10 C11 C12 -176.34(16) . . . . ?
N3 C10 C11 C17 9.8(2) . . . . ?
N3 C10 C43 C44 178.60(16) . . . . ?
N3 C20 C21 C22 -177.79(17) . . . . ?
C45 C3 C41 C40 -0.7(3) . . . . ?
C45 C38 C39 C40 -0.5(5) . . . . ?
C3 N1 C4 C5 -86.7(2) . . . . ?
C3 N1 C4 C30 98.5(2) . . . . ?
C3 N1 C37 C32 -16.1(2) . . . . ?
C3 N1 C37 C36 164.50(17) . . . . ?
C3 C45 C38 C39 0.1(4) . . . . ?
C3 C45 C1 C46 95.6(3) . . . . ?
C3 C45 C1 C31 -143.5(2) . . . . ?
C3 C45 C1 C32 -21.2(3) . . . . ?
C4 N1 C3 C45 -177.93(16) . . . . ?
C4 N1 C3 C41 2.3(3) . . . . ?
C4 N1 C37 C32 176.85(15) . . . . ?
C4 N1 C37 C36 -2.5(2) . . . . ?
C4 C5 C6 C7 -1.2(2) . . . . ?
C4 C5 C6 C27 179.81(15) . . . . ?
C5 C4 C30 C29 -1.8(3) . . . . ?
C5 C6 C7 C2 175.09(14) . . . . ?
C5 C6 C7 C29 -1.4(2) . . . . ?
C5 C6 C27 C26 -147.20(15) . . . . ?
C5 C6 C27 C28 99.48(18) . . . . ?
C5 C6 C27 C42 -21.3(2) . . . . ?
C6 C7 C29 C30 2.4(2) . . . . ?
C7 C2 C8 C9 177.86(14) . . . . ?
C7 C2 C23 C24 -174.75(14) . . . . ?
C7 C2 C23 C26 8.0(2) . . . . ?
C7 C6 C27 C26 33.8(2) . . . . ?
C7 C6 C27 C28 -79.52(18) . . . . ?
C7 C6 C27 C42 159.74(15) . . . . ?
C7 C29 C30 C4 -0.8(3) . . . . ?
C8 C2 C7 C6 165.20(15) . . . . ?
C8 C2 C7 C29 -18.4(2) . . . . ?
C8 C2 C23 C24 3.5(2) . . . . ?
C8 C2 C23 C26 -173.75(14) . . . . ?
C8 C9 C25 C24 3.3(2) . . . . ?
C9 N3 C10 C11 175.18(15) . . . . ?
C9 N3 C10 C43 -5.2(2) . . . . ?
C9 N3 C20 C16 -175.22(15) . . . . ?
C9 N3 C20 C21 4.9(2) . . . . ?
C10 N3 C9 C8 -77.56(19) . . . . ?
C10 N3 C9 C25 101.28(18) . . . . ?
C10 N3 C20 C16 -20.6(2) . . . . ?
C10 N3 C20 C21 159.49(16) . . . . ?
C10 C11 C12 C13 -3.2(3) . . . . ?
C10 C11 C17 C16 -35.8(2) . . . . ?
C10 C11 C17 C18 -160.77(18) . . . . ?
C10 C11 C17 C19 80.4(2) . . . . ?
C10 C43 C44 C13 -1.5(3) . . . . ?
C11 C10 C43 C44 -1.8(3) . . . . ?
C11 C12 C13 C44 0.1(3) . . . . ?
C12 C11 C17 C16 150.62(18) . . . . ?
C12 C11 C17 C18 25.7(3) . . . . ?
C12 C11 C17 C19 -93.1(2) . . . . ?
C12 C13 C44 C43 2.3(3) . . . . ?
C14 C15 C16 C17 -171.83(19) . . . . ?
C14 C15 C16 C20 2.3(3) . . . . ?
C15 C14 C22 C21 -2.9(3) . . . . ?
C15 C16 C17 C11 -150.24(18) . . . . ?
C15 C16 C17 C18 -25.7(3) . . . . ?
C15 C16 C17 C19 94.6(2) . . . . ?
C15 C16 C20 N3 176.14(16) . . . . ?
C15 C16 C20 C21 -4.0(3) . . . . ?
C16 C20 C21 C22 2.3(3) . . . . ?
C17 C11 C12 C13 170.35(19) . . . . ?
C17 C16 C20 N3 -9.5(2) . . . . ?
C17 C16 C20 C21 170.41(16) . . . . ?
C20 N3 C9 C8 77.66(19) . . . . ?
C20 N3 C9 C25 -103.50(18) . . . . ?
C20 N3 C10 C11 20.4(2) . . . . ?
C20 N3 C10 C43 -159.92(15) . . . . ?
C20 C16 C17 C11 35.7(2) . . . . ?
C20 C16 C17 C18 160.29(17) . . . . ?
C20 C16 C17 C19 -79.5(2) . . . . ?
C20 C21 C22 C14 1.2(3) . . . . ?
C22 C14 C15 C16 1.1(3) . . . . ?
C23 C2 C7 C6 -16.7(2) . . . . ?
C23 C2 C7 C29 159.79(15) . . . . ?
C23 C2 C8 C9 -0.3(2) . . . . ?
C23 C24 C25 C9 -0.1(2) . . . . ?
C23 C26 C27 C6 -40.91(19) . . . . ?
C23 C26 C27 C28 75.55(17) . . . . ?
C23 C26 C27 C42 -168.28(14) . . . . ?
C24 C23 C26 O1 18.3(2) . . . . ?
C24 C23 C26 C27 -155.28(15) . . . . ?
C26 C23 C24 C25 173.91(15) . . . . ?
C27 C6 C7 C2 -5.9(2) . . . . ?
C27 C6 C7 C29 177.59(14) . . . . ?
C30 C4 C5 C6 2.8(3) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C32 C37 N1 -178.29(16) . . . . ?
C33 C32 C37 C36 1.1(3) . . . . ?
C33 C32 C1 C46 78.2(2) . . . . ?
C33 C32 C1 C45 -164.62(17) . . . . ?
C33 C32 C1 C31 -42.4(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C35 C36 C37 N1 178.03(18) . . . . ?
C35 C36 C37 C32 -1.3(3) . . . . ?
C37 N1 C3 C45 15.4(3) . . . . ?
C37 N1 C3 C41 -164.32(17) . . . . ?
C37 N1 C4 C5 80.4(2) . . . . ?
C37 N1 C4 C30 -94.4(2) . . . . ?
C37 C32 C33 C34 -0.3(3) . . . . ?
C37 C32 C1 C46 -96.6(2) . . . . ?
C37 C32 C1 C45 20.5(3) . . . . ?
C37 C32 C1 C31 142.8(2) . . . . ?
C38 C45 C3 N1 -179.28(18) . . . . ?
C38 C45 C3 C41 0.5(3) . . . . ?
C38 C45 C1 C46 -80.3(3) . . . . ?
C38 C45 C1 C31 40.5(3) . . . . ?
C38 C45 C1 C32 162.81(19) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C39 C40 C41 C3 0.3(4) . . . . ?
C43 C10 C11 C12 4.0(2) . . . . ?
C43 C10 C11 C17 -169.83(16) . . . . ?
C1 C45 C3 N1 4.6(3) . . . . ?
C1 C45 C3 C41 -175.66(19) . . . . ?
C1 C45 C38 C39 176.3(2) . . . . ?
C1 C32 C33 C34 -175.4(2) . . . . ?
C1 C32 C37 N1 -3.3(3) . . . . ?
C1 C32 C37 C36 176.09(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_zyx_2_dpac_220k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2241220'
loop_
_audit_author_name
_audit_author_address
leibowen
;scu
China
;
_audit_update_record             
;
2023-02-11 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-06-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H31 N O'
_chemical_formula_sum            'C41 H31 N O'
_chemical_formula_weight         553.67
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8902(14)
_cell_length_b                   12.895(2)
_cell_length_c                   14.568(2)
_cell_angle_alpha                67.108(5)
_cell_angle_beta                 72.348(6)
_cell_angle_gamma                76.144(6)
_cell_volume                     1451.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5050
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.422
_cell_measurement_theta_min      2.557
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1299 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.8039.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25806
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4283
_reflns_number_total             6579
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.019
_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)+(0.0475P)²+0.1784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C)
;
_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 0.39506(16) 0.50997(10) 0.62048(11) 0.0484(4) Uani 1 1 d . . . . .
N1 N 0.60210(16) 0.78651(11) 0.89168(10) 0.0285(3) Uani 1 1 d . . . . .
C1 C 0.5983(2) 0.86370(16) 1.07810(14) 0.0418(5) Uani 1 1 d . . . . .
H1A H 0.5905 0.9402 1.0777 0.063 Uiso 1 1 calc R U . . .
H1B H 0.5917 0.8104 1.1475 0.063 Uiso 1 1 calc R U . . .
H1C H 0.5116 0.8593 1.0529 0.063 Uiso 1 1 calc R U . . .
C2 C 0.75963(19) 0.83374(15) 1.00815(13) 0.0317(4) Uani 1 1 d . . . . .
C3 C 0.76000(19) 0.91148(14) 0.89883(12) 0.0296(4) Uani 1 1 d . . . . .
C4 C 0.67072(18) 0.88873(13) 0.84589(12) 0.0273(4) Uani 1 1 d . . . . .
C5 C 0.49804(19) 0.77231(13) 0.84034(12) 0.0277(4) Uani 1 1 d . . . . .
C6 C 0.33985(19) 0.82092(13) 0.85748(13) 0.0303(4) Uani 1 1 d . . . . .
H6 H 0.2990 0.8559 0.9075 0.036 Uiso 1 1 calc R U . . .
C7 C 0.24248(19) 0.81783(14) 0.80109(12) 0.0307(4) Uani 1 1 d . . . . .
H7 H 0.1361 0.8528 0.8120 0.037 Uiso 1 1 calc R U . . .
C8 C 0.29818(18) 0.76392(13) 0.72805(12) 0.0267(4) Uani 1 1 d . . . . .
C9 C 0.19796(19) 0.76710(13) 0.66261(12) 0.0287(4) Uani 1 1 d . . . . .
C10 C 0.24066(19) 0.68827(14) 0.61138(13) 0.0306(4) Uani 1 1 d . . . . .
C11 C 0.1523(2) 0.69028(16) 0.54657(14) 0.0384(4) Uani 1 1 d . . . . .
H11 H 0.1817 0.6361 0.5137 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0216(2) 0.77172(16) 0.53046(15) 0.0424(5) Uani 1 1 d . . . . .
H12 H -0.0365 0.7746 0.4851 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8926(2) 0.84803(18) 1.04666(15) 0.0475(5) Uani 1 1 d . . . . .
H13A H 0.9952 0.8270 1.0055 0.071 Uiso 1 1 calc R U . . .
H13B H 0.8843 0.7995 1.1177 0.071 Uiso 1 1 calc R U . . .
H13C H 0.8828 0.9267 1.0412 0.071 Uiso 1 1 calc R U . . .
C14 C 0.67928(19) 0.69158(13) 0.95943(12) 0.0288(4) Uani 1 1 d . . . . .
C15 C 0.6670(2) 0.58059(14) 0.97224(13) 0.0359(4) Uani 1 1 d . . . . .
H15 H 0.6054 0.5674 0.9366 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7462(2) 0.48999(15) 1.03785(14) 0.0419(5) Uani 1 1 d . . . . .
H16 H 0.7376 0.4152 1.0467 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8368(2) 0.50812(16) 1.08995(14) 0.0433(5) Uani 1 1 d . . . . .
H17 H 0.8920 0.4463 1.1333 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8463(2) 0.61868(16) 1.07798(13) 0.0388(4) Uani 1 1 d . . . . .
H18 H 0.9079 0.6309 1.1142 0.047 Uiso 1 1 calc R U . . .
C19 C 0.76718(19) 0.71181(14) 1.01400(12) 0.0303(4) Uani 1 1 d . . . . .
C20 C 0.3842(2) 0.60318(14) 0.62562(13) 0.0317(4) Uani 1 1 d . . . . .
C21 C 0.52230(18) 0.64482(13) 0.63923(12) 0.0263(4) Uani 1 1 d . . . . .
C22 C 0.58734(18) 0.72709(13) 0.53121(12) 0.0282(4) Uani 1 1 d . . . . .
C23 C 0.60845(19) 0.83744(14) 0.51259(13) 0.0324(4) Uani 1 1 d . . . . .
H23 H 0.5802 0.8653 0.5672 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6709(2) 0.90674(15) 0.41404(14) 0.0413(5) Uani 1 1 d . . . . .
H24 H 0.6858 0.9810 0.4025 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7114(2) 0.86765(17) 0.33298(15) 0.0466(5) Uani 1 1 d . . . . .
H25 H 0.7535 0.9148 0.2663 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6893(2) 0.75829(17) 0.35080(14) 0.0474(5) Uani 1 1 d . . . . .
H26 H 0.7165 0.7310 0.2959 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6279(2) 0.68939(15) 0.44836(13) 0.0383(4) Uani 1 1 d . . . . .
H27 H 0.6131 0.6154 0.4593 0.046 Uiso 1 1 calc R U . . .
C28 C 0.64697(19) 0.54375(13) 0.67657(12) 0.0288(4) Uani 1 1 d . . . . .
C29 C 0.8056(2) 0.53796(15) 0.62592(15) 0.0420(5) Uani 1 1 d . . . . .
H29 H 0.8396 0.5968 0.5646 0.050 Uiso 1 1 calc R U . . .
C30 C 0.9158(2) 0.44662(17) 0.66407(17) 0.0544(6) Uani 1 1 d . . . . .
H30 H 1.0237 0.4442 0.6289 0.065 Uiso 1 1 calc R U . . .
C31 C 0.8677(2) 0.36036(16) 0.75258(17) 0.0503(5) Uani 1 1 d . . . . .
H31 H 0.9422 0.2982 0.7781 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7095(3) 0.36444(16) 0.80455(17) 0.0522(5) Uani 1 1 d . . . . .
H32 H 0.6762 0.3054 0.8658 0.063 Uiso 1 1 calc R U . . .
C33 C 0.6004(2) 0.45545(15) 0.76634(15) 0.0428(5) Uani 1 1 d . . . . .
H33 H 0.4927 0.4576 0.8018 0.051 Uiso 1 1 calc R U . . .
C34 C 0.45552(18) 0.70823(12) 0.71598(12) 0.0246(3) Uani 1 1 d . . . . .
C35 C 0.55424(19) 0.71591(13) 0.76995(12) 0.0268(4) Uani 1 1 d . . . . .
H35 H 0.6613 0.6823 0.7587 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0238(2) 0.84914(16) 0.58138(15) 0.0420(5) Uani 1 1 d . . . . .
H36 H -0.1140 0.9040 0.5712 0.050 Uiso 1 1 calc R U . . .
C37 C 0.0621(2) 0.84679(15) 0.64724(14) 0.0375(4) Uani 1 1 d . . . . .
H37 H 0.0288 0.8994 0.6820 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6498(2) 0.96583(14) 0.75087(13) 0.0324(4) Uani 1 1 d . . . . .
H38 H 0.5867 0.9512 0.7170 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7207(2) 1.06352(15) 0.70593(14) 0.0394(4) Uani 1 1 d . . . . .
H39 H 0.7048 1.1157 0.6422 0.047 Uiso 1 1 calc R U . . .
C40 C 0.8149(2) 1.08438(15) 0.75458(15) 0.0433(5) Uani 1 1 d . . . . .
H40 H 0.8664 1.1495 0.7230 0.052 Uiso 1 1 calc R U . . .
C41 C 0.8336(2) 1.00950(15) 0.84972(15) 0.0393(4) Uani 1 1 d . . . . .
H41 H 0.8977 1.0250 0.8824 0.047 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 C20 1.2123(19) . ?
N1 C4 1.417(2) . ?
N1 C5 1.434(2) . ?
N1 C14 1.418(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.549(2) . ?
C2 C3 1.516(2) . ?
C2 C13 1.528(2) . ?
C2 C19 1.527(2) . ?
C3 C4 1.403(2) . ?
C3 C41 1.395(2) . ?
C4 C38 1.391(2) . ?
C5 C6 1.386(2) . ?
C5 C35 1.388(2) . ?
C6 H6 0.9400 . ?
C6 C7 1.378(2) . ?
C7 H7 0.9400 . ?
C7 C8 1.397(2) . ?
C8 C9 1.474(2) . ?
C8 C34 1.404(2) . ?
C9 C10 1.403(2) . ?
C9 C37 1.398(2) . ?
C10 C11 1.389(2) . ?
C10 C20 1.479(2) . ?
C11 H11 0.9400 . ?
C11 C12 1.378(3) . ?
C12 H12 0.9400 . ?
C12 C36 1.382(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.396(2) . ?
C14 C19 1.395(2) . ?
C15 H15 0.9400 . ?
C15 C16 1.385(2) . ?
C16 H16 0.9400 . ?
C16 C17 1.371(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.388(2) . ?
C20 C21 1.543(2) . ?
C21 C22 1.542(2) . ?
C21 C28 1.531(2) . ?
C21 C34 1.532(2) . ?
C22 C23 1.389(2) . ?
C22 C27 1.390(2) . ?
C23 H23 0.9400 . ?
C23 C24 1.387(2) . ?
C24 H24 0.9400 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9400 . ?
C26 C27 1.374(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.379(2) . ?
C28 C33 1.384(2) . ?
C29 H29 0.9400 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9400 . ?
C30 C31 1.364(3) . ?
C31 H31 0.9400 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9400 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9400 . ?
C34 C35 1.385(2) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C36 C37 1.384(3) . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C38 C39 1.379(2) . ?
C39 H39 0.9400 . ?
C39 C40 1.375(3) . ?
C40 H40 0.9400 . ?
C40 C41 1.379(3) . ?
C41 H41 0.9400 . ?

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
C4 N1 C5 116.69(13) . . ?
C4 N1 C14 118.14(13) . . ?
C14 N1 C5 121.23(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 108.18(14) . . ?
C3 C2 C13 112.51(15) . . ?
C3 C2 C19 108.17(13) . . ?
C13 C2 C1 107.93(14) . . ?
C19 C2 C1 107.14(14) . . ?
C19 C2 C13 112.68(15) . . ?
C4 C3 C2 118.17(15) . . ?
C41 C3 C2 124.18(16) . . ?
C41 C3 C4 117.46(16) . . ?
C3 C4 N1 118.57(14) . . ?
C38 C4 N1 121.17(15) . . ?
C38 C4 C3 120.27(15) . . ?
C6 C5 N1 119.26(14) . . ?
C6 C5 C35 119.28(15) . . ?
C35 C5 N1 121.38(14) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.89(15) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.54(15) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 121.74(14) . . ?
C7 C8 C34 118.24(15) . . ?
C34 C8 C9 120.00(14) . . ?
C10 C9 C8 119.22(14) . . ?
C37 C9 C8 123.11(15) . . ?
C37 C9 C10 117.66(16) . . ?
C9 C10 C20 119.00(15) . . ?
C11 C10 C9 121.16(16) . . ?
C11 C10 C20 119.82(15) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.02(17) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C36 119.68(18) . . ?
C36 C12 H12 120.2 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 121.19(15) . . ?
C19 C14 N1 118.24(14) . . ?
C19 C14 C15 120.57(15) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.56(18) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.75(18) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.27(17) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.80(18) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C2 118.64(15) . . ?
C18 C19 C2 123.10(16) . . ?
C18 C19 C14 118.02(16) . . ?
O1 C20 C10 121.85(16) . . ?
O1 C20 C21 122.78(15) . . ?
C10 C20 C21 115.23(13) . . ?
C22 C21 C20 103.50(13) . . ?
C28 C21 C20 110.06(13) . . ?
C28 C21 C22 112.60(12) . . ?
C28 C21 C34 110.70(13) . . ?
C34 C21 C20 109.08(13) . . ?
C34 C21 C22 110.63(12) . . ?
C23 C22 C21 123.07(14) . . ?
C23 C22 C27 118.14(15) . . ?
C27 C22 C21 118.79(14) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.50(16) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.52(18) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.29(18) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.30(18) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.24(17) . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C21 122.75(15) . . ?
C29 C28 C33 118.13(16) . . ?
C33 C28 C21 119.10(14) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.98(18) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.05(19) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.94(18) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.80(19) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.10(18) . . ?
C32 C33 H33 119.5 . . ?
C8 C34 C21 120.78(14) . . ?
C35 C34 C8 119.60(14) . . ?
C35 C34 C21 119.53(13) . . ?
C5 C35 H35 119.4 . . ?
C34 C35 C5 121.23(14) . . ?
C34 C35 H35 119.4 . . ?
C12 C36 H36 119.6 . . ?
C12 C36 C37 120.70(17) . . ?
C37 C36 H36 119.6 . . ?
C9 C37 H37 119.6 . . ?
C36 C37 C9 120.73(17) . . ?
C36 C37 H37 119.6 . . ?
C4 C38 H38 119.7 . . ?
C39 C38 C4 120.57(17) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.86(17) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.88(17) . . ?
C41 C40 H40 120.1 . . ?
C3 C41 H41 119.1 . . ?
C40 C41 C3 121.84(18) . . ?
C40 C41 H41 119.1 . . ?

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 C20 C21 C22 103.67(18) . . . . ?
O1 C20 C21 C28 -16.9(2) . . . . ?
O1 C20 C21 C34 -138.53(17) . . . . ?
N1 C4 C38 C39 -178.26(14) . . . . ?
N1 C5 C6 C7 173.48(14) . . . . ?
N1 C5 C35 C34 -176.10(14) . . . . ?
N1 C14 C15 C16 178.96(15) . . . . ?
N1 C14 C19 C2 7.3(2) . . . . ?
N1 C14 C19 C18 -178.18(14) . . . . ?
C1 C2 C3 C4 -75.86(18) . . . . ?
C1 C2 C3 C41 99.05(19) . . . . ?
C1 C2 C19 C14 76.80(18) . . . . ?
C1 C2 C19 C18 -97.45(19) . . . . ?
C2 C3 C4 N1 -8.2(2) . . . . ?
C2 C3 C4 C38 171.35(14) . . . . ?
C2 C3 C41 C40 -172.30(16) . . . . ?
C3 C2 C19 C14 -39.62(19) . . . . ?
C3 C2 C19 C18 146.13(16) . . . . ?
C3 C4 C38 C39 2.2(2) . . . . ?
C4 N1 C5 C6 -83.38(18) . . . . ?
C4 N1 C5 C35 93.30(18) . . . . ?
C4 N1 C14 C15 -151.67(15) . . . . ?
C4 N1 C14 C19 28.9(2) . . . . ?
C4 C3 C41 C40 2.6(2) . . . . ?
C4 C38 C39 C40 0.9(3) . . . . ?
C5 N1 C4 C3 173.54(14) . . . . ?
C5 N1 C4 C38 -6.0(2) . . . . ?
C5 N1 C14 C15 5.2(2) . . . . ?
C5 N1 C14 C19 -174.22(14) . . . . ?
C5 C6 C7 C8 1.7(2) . . . . ?
C6 C5 C35 C34 0.6(2) . . . . ?
C6 C7 C8 C9 -175.73(15) . . . . ?
C6 C7 C8 C34 2.6(2) . . . . ?
C7 C8 C9 C10 -162.82(15) . . . . ?
C7 C8 C9 C37 18.3(2) . . . . ?
C7 C8 C34 C21 178.36(14) . . . . ?
C7 C8 C34 C35 -5.2(2) . . . . ?
C8 C9 C10 C11 -178.10(15) . . . . ?
C8 C9 C10 C20 0.8(2) . . . . ?
C8 C9 C37 C36 177.13(16) . . . . ?
C8 C34 C35 C5 3.7(2) . . . . ?
C9 C8 C34 C21 -3.3(2) . . . . ?
C9 C8 C34 C35 173.13(14) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C9 C10 C20 O1 150.04(17) . . . . ?
C9 C10 C20 C21 -34.3(2) . . . . ?
C10 C9 C37 C36 -1.8(2) . . . . ?
C10 C11 C12 C36 -1.9(3) . . . . ?
C10 C20 C21 C22 -71.92(16) . . . . ?
C10 C20 C21 C28 167.52(14) . . . . ?
C10 C20 C21 C34 45.89(18) . . . . ?
C11 C10 C20 O1 -31.1(3) . . . . ?
C11 C10 C20 C21 144.55(15) . . . . ?
C11 C12 C36 C37 1.0(3) . . . . ?
C12 C36 C37 C9 0.9(3) . . . . ?
C13 C2 C3 C4 165.01(14) . . . . ?
C13 C2 C3 C41 -20.1(2) . . . . ?
C13 C2 C19 C14 -164.65(14) . . . . ?
C13 C2 C19 C18 21.1(2) . . . . ?
C14 N1 C4 C3 -28.5(2) . . . . ?
C14 N1 C4 C38 151.94(14) . . . . ?
C14 N1 C5 C6 119.40(16) . . . . ?
C14 N1 C5 C35 -63.9(2) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C14 C19 C2 -172.17(14) . . . . ?
C15 C14 C19 C18 2.4(2) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C2 172.92(16) . . . . ?
C17 C18 C19 C14 -1.4(2) . . . . ?
C19 C2 C3 C4 39.89(19) . . . . ?
C19 C2 C3 C41 -145.21(16) . . . . ?
C19 C14 C15 C16 -1.6(2) . . . . ?
C20 C10 C11 C12 -177.87(16) . . . . ?
C20 C21 C22 C23 127.91(16) . . . . ?
C20 C21 C22 C27 -52.52(18) . . . . ?
C20 C21 C28 C29 124.85(18) . . . . ?
C20 C21 C28 C33 -56.9(2) . . . . ?
C20 C21 C34 C8 -27.90(19) . . . . ?
C20 C21 C34 C35 155.65(14) . . . . ?
C21 C22 C23 C24 178.49(15) . . . . ?
C21 C22 C27 C26 -178.70(17) . . . . ?
C21 C28 C29 C30 177.86(18) . . . . ?
C21 C28 C33 C32 -177.95(17) . . . . ?
C21 C34 C35 C5 -179.80(14) . . . . ?
C22 C21 C28 C29 9.9(2) . . . . ?
C22 C21 C28 C33 -171.84(15) . . . . ?
C22 C21 C34 C8 85.32(17) . . . . ?
C22 C21 C34 C35 -91.13(17) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C22 C27 C26 0.9(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C26 C27 C22 -0.3(3) . . . . ?
C27 C22 C23 C24 -1.1(2) . . . . ?
C28 C21 C22 C23 -113.27(17) . . . . ?
C28 C21 C22 C27 66.30(19) . . . . ?
C28 C21 C34 C8 -149.14(14) . . . . ?
C28 C21 C34 C35 34.41(19) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C29 C28 C33 C32 0.4(3) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C33 C28 C29 C30 -0.4(3) . . . . ?
C34 C8 C9 C10 18.9(2) . . . . ?
C34 C8 C9 C37 -159.98(15) . . . . ?
C34 C21 C22 C23 11.2(2) . . . . ?
C34 C21 C22 C27 -169.24(15) . . . . ?
C34 C21 C28 C29 -114.49(18) . . . . ?
C34 C21 C28 C33 63.7(2) . . . . ?
C35 C5 C6 C7 -3.3(2) . . . . ?
C37 C9 C10 C11 0.8(2) . . . . ?
C37 C9 C10 C20 179.71(14) . . . . ?
C38 C39 C40 C41 -2.2(3) . . . . ?
C39 C40 C41 C3 0.4(3) . . . . ?
C41 C3 C4 N1 176.55(14) . . . . ?
C41 C3 C4 C38 -3.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
