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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2209779'
loop_
_audit_author_name
_audit_author_address
'Chuan-Hua Qu'
;Chongqing University of Arts and Sciences
China
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2023-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H58 N6 O4'
_chemical_formula_weight         903.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7591(10)
_cell_length_b                   11.7873(11)
_cell_length_c                   19.9651(19)
_cell_angle_alpha                93.982(2)
_cell_angle_beta                 95.015(2)
_cell_angle_gamma                91.346(2)
_cell_volume                     2515.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3456
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.69

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12957
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.695
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8795
_reflns_number_gt                5596
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8795
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3227(2) 0.9902(2) 0.97120(14) 0.0699(7) Uani 1 1 d . . . . .
H1 H 0.2868 1.0593 0.9821 0.084 Uiso 1 1 calc R U . . .
C2 C 0.3742(2) 0.97392(19) 0.91006(12) 0.0618(6) Uani 1 1 d . . . . .
H2 H 0.3741 1.0307 0.8800 0.074 Uiso 1 1 calc R U . . .
C3 C 0.42580(18) 0.86929(17) 0.89575(10) 0.0445(5) Uani 1 1 d . . . . .
C4 C 0.42569(17) 0.78421(17) 0.93979(10) 0.0426(5) Uani 1 1 d . . . . .
C5 C 0.3753(2) 0.8029(2) 1.00108(11) 0.0580(6) Uani 1 1 d . . . . .
H5 H 0.3763 0.7466 1.0315 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3234(2) 0.9071(2) 1.01600(13) 0.0676(7) Uani 1 1 d . . . . .
H6A H 0.2887 0.9207 1.0567 0.081 Uiso 1 1 calc R U . . .
C7 C 0.52313(17) 0.73425(17) 0.84437(9) 0.0389(5) Uani 1 1 d . . . . .
H7 H 0.5665 0.6943 0.8125 0.047 Uiso 1 1 calc R U . . .
C8 C 0.49052(17) 0.68285(16) 0.90891(9) 0.0365(5) Uani 1 1 d . . . . .
C9 C 0.40578(17) 0.57716(16) 0.89016(9) 0.0375(5) Uani 1 1 d . . . . .
C10 C 0.28262(18) 0.57438(19) 0.90577(10) 0.0480(5) Uani 1 1 d . . . . .
H10 H 0.2517 0.6377 0.9286 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2051(2) 0.4806(2) 0.88849(12) 0.0629(7) Uani 1 1 d . . . . .
H11 H 0.1233 0.4810 0.9002 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2474(2) 0.3865(2) 0.85404(12) 0.0681(7) Uani 1 1 d . . . . .
H12 H 0.1955 0.3224 0.8434 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3672(2) 0.38811(19) 0.83556(11) 0.0569(6) Uani 1 1 d . . . . .
H13 H 0.3948 0.3256 0.8106 0.068 Uiso 1 1 calc R U . . .
C14 C 0.44834(17) 0.48081(16) 0.85319(9) 0.0386(5) Uani 1 1 d . . . . .
C15 C 0.60889(17) 0.65714(16) 0.95450(9) 0.0415(5) Uani 1 1 d . . . . .
H15A H 0.6722 0.7154 0.9502 0.050 Uiso 1 1 calc R U . . .
H15B H 0.5887 0.6624 1.0010 0.050 Uiso 1 1 calc R U . . .
C16 C 0.66334(18) 0.54228(17) 0.93938(9) 0.0416(5) Uani 1 1 d . . . . .
H16A H 0.7454 0.5406 0.9636 0.050 Uiso 1 1 calc R U . . .
H16B H 0.6111 0.4844 0.9562 0.050 Uiso 1 1 calc R U . . .
C17 C 0.79803(16) 0.50582(15) 0.84054(9) 0.0333(4) Uani 1 1 d . . . . .
H17 H 0.7835 0.5054 0.7914 0.040 Uiso 1 1 calc R U . . .
C18 C 0.86333(15) 0.39619(15) 0.85583(9) 0.0336(4) Uani 1 1 d . . . . .
C19 C 0.88555(19) 0.32080(17) 0.80213(11) 0.0492(5) Uani 1 1 d . . . . .
H19 H 0.8613 0.3385 0.7583 0.059 Uiso 1 1 calc R U . . .
C20 C 0.9435(2) 0.21939(18) 0.81310(13) 0.0595(6) Uani 1 1 d . . . . .
H20 H 0.9580 0.1696 0.7766 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9796(2) 0.19171(18) 0.87695(13) 0.0570(6) Uani 1 1 d . . . . .
H21 H 1.0181 0.1232 0.8840 0.068 Uiso 1 1 calc R U . . .
C22 C 0.9587(2) 0.26567(18) 0.93084(12) 0.0566(6) Uani 1 1 d . . . . .
H22 H 0.9833 0.2473 0.9745 0.068 Uiso 1 1 calc R U . . .
C23 C 0.90134(18) 0.36723(17) 0.92022(10) 0.0480(5) Uani 1 1 d . . . . .
H23 H 0.8880 0.4170 0.9570 0.058 Uiso 1 1 calc R U . . .
C24 C 0.87549(16) 0.61443(16) 0.86441(9) 0.0352(4) Uani 1 1 d . . . . .
C25 C 0.92301(18) 0.81173(16) 0.83216(10) 0.0439(5) Uani 1 1 d . . . . .
C26 C 0.8884(2) 0.87110(19) 0.76824(12) 0.0691(7) Uani 1 1 d . . . . .
H26A H 0.9237 0.8318 0.7310 0.104 Uiso 1 1 calc R U . . .
H26B H 0.9205 0.9482 0.7738 0.104 Uiso 1 1 calc R U . . .
H26C H 0.7992 0.8708 0.7596 0.104 Uiso 1 1 calc R U . . .
C27 C 0.8655(2) 0.87293(18) 0.89132(12) 0.0666(7) Uani 1 1 d . . . . .
H27A H 0.7769 0.8765 0.8810 0.100 Uiso 1 1 calc R U . . .
H27B H 0.9010 0.9486 0.8992 0.100 Uiso 1 1 calc R U . . .
H27C H 0.8824 0.8321 0.9309 0.100 Uiso 1 1 calc R U . . .
C28 C 1.0641(2) 0.8082(2) 0.84534(13) 0.0687(7) Uani 1 1 d . . . . .
H28A H 1.0851 0.7752 0.8873 0.103 Uiso 1 1 calc R U . . .
H28B H 1.0993 0.8841 0.8475 0.103 Uiso 1 1 calc R U . . .
H28C H 1.0971 0.7630 0.8095 0.103 Uiso 1 1 calc R U . . .
C29 C 0.9280(3) 0.8307(3) 0.36535(15) 0.0885(9) Uani 1 1 d . . . . .
H29 H 0.9771 0.8621 0.3348 0.106 Uiso 1 1 calc R U . . .
C30 C 0.9315(3) 0.8800(2) 0.42955(14) 0.0804(8) Uani 1 1 d . . . . .
H30 H 0.9813 0.9445 0.4429 0.096 Uiso 1 1 calc R U . . .
C31 C 0.8585(2) 0.8309(2) 0.47377(11) 0.0556(6) Uani 1 1 d . . . . .
C32 C 0.78449(19) 0.73522(18) 0.45478(10) 0.0472(5) Uani 1 1 d . . . . .
C33 C 0.7794(2) 0.6871(2) 0.38952(11) 0.0598(6) Uani 1 1 d . . . . .
H33 H 0.7278 0.6239 0.3757 0.072 Uiso 1 1 calc R U . . .
C34 C 0.8544(3) 0.7363(3) 0.34482(12) 0.0755(8) Uani 1 1 d . . . . .
H34 H 0.8541 0.7047 0.3008 0.091 Uiso 1 1 calc R U . . .
C35 C 0.76995(19) 0.80165(17) 0.56455(10) 0.0459(5) Uani 1 1 d . . . . .
H35 H 0.7474 0.8102 0.6085 0.055 Uiso 1 1 calc R U . . .
C36 C 0.71562(17) 0.70469(17) 0.51470(9) 0.0406(5) Uani 1 1 d . . . . .
C37 C 0.74853(17) 0.58982(16) 0.54208(9) 0.0387(5) Uani 1 1 d . . . . .
C38 C 0.70585(17) 0.55929(16) 0.60338(9) 0.0383(5) Uani 1 1 d . . . . .
C39 C 0.73469(19) 0.45545(17) 0.62818(10) 0.0504(5) Uani 1 1 d . . . . .
H39 H 0.7057 0.4363 0.6686 0.060 Uiso 1 1 calc R U . . .
C40 C 0.8063(2) 0.38001(19) 0.59323(12) 0.0610(6) Uani 1 1 d . . . . .
H40 H 0.8244 0.3098 0.6096 0.073 Uiso 1 1 calc R U . . .
C41 C 0.8504(2) 0.40946(19) 0.53414(11) 0.0570(6) Uani 1 1 d . . . . .
H41 H 0.8999 0.3594 0.5110 0.068 Uiso 1 1 calc R U . . .
C42 C 0.82223(18) 0.51242(18) 0.50889(10) 0.0481(5) Uani 1 1 d . . . . .
H42 H 0.8530 0.5307 0.4688 0.058 Uiso 1 1 calc R U . . .
C43 C 0.57278(18) 0.71403(19) 0.49863(9) 0.0480(5) Uani 1 1 d . . . . .
H43A H 0.5536 0.7939 0.4972 0.058 Uiso 1 1 calc R U . . .
H43B H 0.5497 0.6777 0.4540 0.058 Uiso 1 1 calc R U . . .
C44 C 0.49227(17) 0.66126(18) 0.54821(9) 0.0472(5) Uani 1 1 d . . . . .
H44A H 0.4078 0.6873 0.5403 0.057 Uiso 1 1 calc R U . . .
H44B H 0.4896 0.5793 0.5390 0.057 Uiso 1 1 calc R U . . .
C45 C 0.63670(17) 0.63882(16) 0.64766(9) 0.0370(5) Uani 1 1 d . . . . .
C46 C 0.46532(17) 0.76551(16) 0.66306(9) 0.0402(5) Uani 1 1 d . . . . .
H46 H 0.4981 0.7563 0.7097 0.048 Uiso 1 1 calc R U . . .
C47 C 0.32779(19) 0.7335(2) 0.65826(10) 0.0503(6) Uani 1 1 d . . . . .
C48 C 0.2367(2) 0.7981(2) 0.62874(12) 0.0774(8) Uani 1 1 d . . . . .
H48 H 0.2587 0.8648 0.6098 0.093 Uiso 1 1 calc R U . . .
C49 C 0.1126(3) 0.7644(4) 0.62700(17) 0.1069(12) Uani 1 1 d . . . . .
H49 H 0.0521 0.8099 0.6074 0.128 Uiso 1 1 calc R U . . .
C50 C 0.0770(3) 0.6681(4) 0.6528(2) 0.1083(14) Uani 1 1 d . . . . .
H50 H -0.0069 0.6459 0.6501 0.130 Uiso 1 1 calc R U . . .
C51 C 0.1667(3) 0.6028(3) 0.68321(17) 0.0971(10) Uani 1 1 d . . . . .
H51 H 0.1433 0.5363 0.7020 0.117 Uiso 1 1 calc R U . . .
C52 C 0.2912(2) 0.6351(2) 0.68608(13) 0.0717(7) Uani 1 1 d . . . . .
H52 H 0.3511 0.5905 0.7069 0.086 Uiso 1 1 calc R U . . .
C53 C 0.49407(19) 0.88866(18) 0.64936(11) 0.0486(5) Uani 1 1 d . . . . .
C54 C 0.5587(2) 1.07955(18) 0.70737(12) 0.0591(6) Uani 1 1 d . . . . .
C55 C 0.6672(3) 1.1008(2) 0.66502(16) 0.1057(11) Uani 1 1 d . . . . .
H55A H 0.7344 1.0522 0.6777 0.159 Uiso 1 1 calc R U . . .
H55B H 0.6954 1.1788 0.6726 0.159 Uiso 1 1 calc R U . . .
H55C H 0.6401 1.0846 0.6182 0.159 Uiso 1 1 calc R U . . .
C56 C 0.5979(3) 1.1167(2) 0.78074(13) 0.0804(8) Uani 1 1 d . . . . .
H56A H 0.5298 1.1031 0.8075 0.121 Uiso 1 1 calc R U . . .
H56B H 0.6203 1.1963 0.7848 0.121 Uiso 1 1 calc R U . . .
H56C H 0.6683 1.0741 0.7963 0.121 Uiso 1 1 calc R U . . .
C57 C 0.4436(3) 1.1423(2) 0.68238(16) 0.0977(10) Uani 1 1 d . . . . .
H57A H 0.4188 1.1167 0.6364 0.146 Uiso 1 1 calc R U . . .
H57B H 0.4626 1.2226 0.6853 0.146 Uiso 1 1 calc R U . . .
H57C H 0.3768 1.1272 0.7097 0.146 Uiso 1 1 calc R U . . .
C00E C 0.57387(17) 0.47240(15) 0.82649(10) 0.0364(5) Uani 1 1 d . . . . .
N1 N 0.48718(15) 0.83586(14) 0.83674(8) 0.0464(4) Uani 1 1 d . . . . .
N2 N 0.67464(13) 0.51355(12) 0.86727(7) 0.0350(4) Uani 1 1 d . . . . .
N3 N 0.86810(14) 0.69522(13) 0.82062(8) 0.0391(4) Uani 1 1 d . . . . .
H3 H 0.8276 0.6778 0.7821 0.047 Uiso 1 1 calc R U . . .
N4 N 0.84813(17) 0.87026(16) 0.54244(9) 0.0581(5) Uani 1 1 d . . . . .
N5 N 0.53508(13) 0.68765(13) 0.61956(7) 0.0376(4) Uani 1 1 d . . . . .
N6 N 0.52769(15) 0.95636(14) 0.70475(8) 0.0477(4) Uani 1 1 d . . . . .
H6 H 0.5317 0.9253 0.7426 0.057 Uiso 1 1 calc R U . . .
O1 O 0.58228(12) 0.42781(12) 0.76970(7) 0.0511(4) Uani 1 1 d . . . . .
O2 O 0.93582(13) 0.62415(11) 0.91968(7) 0.0528(4) Uani 1 1 d . . . . .
O3 O 0.67439(12) 0.65724(11) 0.70794(6) 0.0477(4) Uani 1 1 d . . . . .
O4 O 0.48835(18) 0.91935(14) 0.59193(8) 0.0819(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
C1 C6 1.371(3) . ?
C1 C2 1.387(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(3) . ?
C3 N1 1.436(2) . ?
C4 C5 1.387(3) . ?
C4 C8 1.519(2) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9300 . ?
C7 N1 1.282(2) . ?
C7 C8 1.526(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.532(3) . ?
C8 C15 1.548(2) . ?
C9 C10 1.388(3) . ?
C9 C14 1.418(2) . ?
C10 C11 1.375(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C14 C00E 1.498(3) . ?
C15 C16 1.510(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N2 1.472(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.476(2) . ?
C17 C18 1.522(2) . ?
C17 C24 1.535(2) . ?
C17 H17 0.9800 . ?
C18 C23 1.383(3) . ?
C18 C19 1.385(2) . ?
C19 C20 1.383(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O2 1.227(2) . ?
C24 N3 1.336(2) . ?
C25 N3 1.477(2) . ?
C25 C28 1.520(3) . ?
C25 C26 1.520(3) . ?
C25 C27 1.526(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C34 1.368(4) . ?
C29 C30 1.367(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.379(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(3) . ?
C31 N4 1.431(3) . ?
C32 C33 1.380(3) . ?
C32 C36 1.520(3) . ?
C33 C34 1.400(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 N4 1.280(3) . ?
C35 C36 1.532(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.533(3) . ?
C36 C43 1.550(3) . ?
C37 C42 1.394(2) . ?
C37 C38 1.411(3) . ?
C38 C39 1.384(3) . ?
C38 C45 1.499(2) . ?
C39 C40 1.382(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.373(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.526(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N5 1.468(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O3 1.239(2) . ?
C45 N5 1.345(2) . ?
C46 N5 1.482(2) . ?
C46 C47 1.512(3) . ?
C46 C53 1.525(3) . ?
C46 H46 0.9800 . ?
C47 C48 1.372(3) . ?
C47 C52 1.383(3) . ?
C48 C49 1.381(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.340(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.376(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.380(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O4 1.223(2) . ?
C53 N6 1.336(2) . ?
C54 N6 1.479(3) . ?
C54 C56 1.520(3) . ?
C54 C57 1.521(3) . ?
C54 C55 1.526(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C00E O1 1.228(2) . ?
C00E N2 1.356(2) . ?
N3 H3 0.8600 . ?
N6 H6 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.8(2) . . ?
C6 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 N1 111.78(16) . . ?
C2 C3 N1 126.3(2) . . ?
C3 C4 C5 119.99(19) . . ?
C3 C4 C8 108.02(16) . . ?
C5 C4 C8 131.9(2) . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C1 C6 C5 120.6(2) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
N1 C7 C8 115.97(16) . . ?
N1 C7 H7 122.0 . . ?
C8 C7 H7 122.0 . . ?
C4 C8 C7 98.23(15) . . ?
C4 C8 C9 114.58(15) . . ?
C7 C8 C9 108.88(14) . . ?
C4 C8 C15 110.04(14) . . ?
C7 C8 C15 111.74(15) . . ?
C9 C8 C15 112.53(15) . . ?
C10 C9 C14 117.54(18) . . ?
C10 C9 C8 121.18(17) . . ?
C14 C9 C8 121.21(16) . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 119.31(18) . . ?
C13 C14 C00E 115.40(17) . . ?
C9 C14 C00E 125.15(17) . . ?
C16 C15 C8 115.14(15) . . ?
C16 C15 H15A 108.5 . . ?
C8 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C8 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N2 C16 C15 114.10(15) . . ?
N2 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
N2 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N2 C17 C18 113.09(15) . . ?
N2 C17 C24 108.83(13) . . ?
C18 C17 C24 114.13(14) . . ?
N2 C17 H17 106.8 . . ?
C18 C17 H17 106.8 . . ?
C24 C17 H17 106.8 . . ?
C23 C18 C19 118.07(18) . . ?
C23 C18 C17 123.83(16) . . ?
C19 C18 C17 118.11(17) . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.06(19) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
O2 C24 N3 124.57(18) . . ?
O2 C24 C17 121.45(17) . . ?
N3 C24 C17 113.97(15) . . ?
N3 C25 C28 110.42(15) . . ?
N3 C25 C26 106.38(16) . . ?
C28 C25 C26 110.10(19) . . ?
N3 C25 C27 109.02(17) . . ?
C28 C25 C27 111.15(18) . . ?
C26 C25 C27 109.65(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 121.8(3) . . ?
C34 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 117.7(3) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C32 C31 C30 121.8(2) . . ?
C32 C31 N4 111.99(19) . . ?
C30 C31 N4 126.2(2) . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 C36 108.34(17) . . ?
C33 C32 C36 131.4(2) . . ?
C32 C33 C34 118.0(2) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C29 C34 C33 120.5(2) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
N4 C35 C36 116.37(18) . . ?
N4 C35 H35 121.8 . . ?
C36 C35 H35 121.8 . . ?
C32 C36 C37 114.95(15) . . ?
C32 C36 C35 97.51(16) . . ?
C37 C36 C35 109.81(15) . . ?
C32 C36 C43 110.54(16) . . ?
C37 C36 C43 111.46(16) . . ?
C35 C36 C43 111.85(15) . . ?
C42 C37 C38 117.26(19) . . ?
C42 C37 C36 122.30(18) . . ?
C38 C37 C36 120.43(16) . . ?
C39 C38 C37 120.70(17) . . ?
C39 C38 C45 116.27(17) . . ?
C37 C38 C45 122.87(18) . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.6(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 121.5(2) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C44 C43 C36 115.34(16) . . ?
C44 C43 H43A 108.4 . . ?
C36 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C36 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
N5 C44 C43 114.79(16) . . ?
N5 C44 H44A 108.6 . . ?
C43 C44 H44A 108.6 . . ?
N5 C44 H44B 108.6 . . ?
C43 C44 H44B 108.6 . . ?
H44A C44 H44B 107.5 . . ?
O3 C45 N5 122.62(16) . . ?
O3 C45 C38 119.56(17) . . ?
N5 C45 C38 117.82(16) . . ?
N5 C46 C47 112.06(15) . . ?
N5 C46 C53 109.92(16) . . ?
C47 C46 C53 114.51(17) . . ?
N5 C46 H46 106.6 . . ?
C47 C46 H46 106.6 . . ?
C53 C46 H46 106.6 . . ?
C48 C47 C52 118.1(2) . . ?
C48 C47 C46 123.4(2) . . ?
C52 C47 C46 118.5(2) . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 121.8(3) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 C51 118.8(3) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
C50 C51 C52 120.4(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 120.6(3) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
O4 C53 N6 124.5(2) . . ?
O4 C53 C46 121.38(19) . . ?
N6 C53 C46 114.10(18) . . ?
N6 C54 C56 106.57(19) . . ?
N6 C54 C57 109.2(2) . . ?
C56 C54 C57 110.4(2) . . ?
N6 C54 C55 109.95(19) . . ?
C56 C54 C55 109.4(2) . . ?
C57 C54 C55 111.2(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O1 C00E N2 122.66(17) . . ?
O1 C00E C14 119.53(17) . . ?
N2 C00E C14 117.80(16) . . ?
C7 N1 C3 105.98(17) . . ?
C00E N2 C16 120.11(15) . . ?
C00E N2 C17 117.59(14) . . ?
C16 N2 C17 121.11(14) . . ?
C24 N3 C25 126.13(15) . . ?
C24 N3 H3 116.9 . . ?
C25 N3 H3 116.9 . . ?
C35 N4 C31 105.78(18) . . ?
C45 N5 C44 120.69(15) . . ?
C45 N5 C46 118.23(14) . . ?
C44 N5 C46 121.04(14) . . ?
C53 N6 C54 126.33(18) . . ?
C53 N6 H6 116.8 . . ?
C54 N6 H6 116.8 . . ?

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
C6 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 N1 -177.9(2) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
N1 C3 C4 C5 177.18(17) . . . . ?
C2 C3 C4 C8 -179.29(19) . . . . ?
N1 C3 C4 C8 -0.7(2) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C8 C4 C5 C6 178.7(2) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C3 C4 C8 C7 1.02(19) . . . . ?
C5 C4 C8 C7 -176.6(2) . . . . ?
C3 C4 C8 C9 -114.18(18) . . . . ?
C5 C4 C8 C9 68.2(3) . . . . ?
C3 C4 C8 C15 117.84(18) . . . . ?
C5 C4 C8 C15 -59.7(3) . . . . ?
N1 C7 C8 C4 -1.1(2) . . . . ?
N1 C7 C8 C9 118.48(18) . . . . ?
N1 C7 C8 C15 -116.60(18) . . . . ?
C4 C8 C9 C10 -4.8(2) . . . . ?
C7 C8 C9 C10 -113.65(19) . . . . ?
C15 C8 C9 C10 121.89(18) . . . . ?
C4 C8 C9 C14 171.91(17) . . . . ?
C7 C8 C9 C14 63.1(2) . . . . ?
C15 C8 C9 C14 -61.4(2) . . . . ?
C14 C9 C10 C11 2.3(3) . . . . ?
C8 C9 C10 C11 179.16(18) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C14 2.6(4) . . . . ?
C12 C13 C14 C9 -1.2(3) . . . . ?
C12 C13 C14 C00E -177.1(2) . . . . ?
C10 C9 C14 C13 -1.3(3) . . . . ?
C8 C9 C14 C13 -178.13(18) . . . . ?
C10 C9 C14 C00E 174.22(17) . . . . ?
C8 C9 C14 C00E -2.6(3) . . . . ?
C4 C8 C15 C16 165.11(17) . . . . ?
C7 C8 C15 C16 -86.9(2) . . . . ?
C9 C8 C15 C16 36.0(2) . . . . ?
C8 C15 C16 N2 46.5(2) . . . . ?
N2 C17 C18 C23 -64.1(2) . . . . ?
C24 C17 C18 C23 61.0(2) . . . . ?
N2 C17 C18 C19 115.60(18) . . . . ?
C24 C17 C18 C19 -119.27(18) . . . . ?
C23 C18 C19 C20 0.4(3) . . . . ?
C17 C18 C19 C20 -179.38(18) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C18 0.4(3) . . . . ?
C19 C18 C23 C22 -0.6(3) . . . . ?
C17 C18 C23 C22 179.12(19) . . . . ?
N2 C17 C24 O2 84.9(2) . . . . ?
C18 C17 C24 O2 -42.5(2) . . . . ?
N2 C17 C24 N3 -93.81(17) . . . . ?
C18 C17 C24 N3 138.83(16) . . . . ?
C34 C29 C30 C31 0.5(4) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?
C29 C30 C31 N4 -179.2(2) . . . . ?
C30 C31 C32 C33 -1.5(3) . . . . ?
N4 C31 C32 C33 178.00(18) . . . . ?
C30 C31 C32 C36 -179.2(2) . . . . ?
N4 C31 C32 C36 0.3(2) . . . . ?
C31 C32 C33 C34 2.0(3) . . . . ?
C36 C32 C33 C34 179.1(2) . . . . ?
C30 C29 C34 C33 0.1(4) . . . . ?
C32 C33 C34 C29 -1.3(4) . . . . ?
C31 C32 C36 C37 -116.09(19) . . . . ?
C33 C32 C36 C37 66.6(3) . . . . ?
C31 C32 C36 C35 -0.1(2) . . . . ?
C33 C32 C36 C35 -177.4(2) . . . . ?
C31 C32 C36 C43 116.67(19) . . . . ?
C33 C32 C36 C43 -60.7(3) . . . . ?
N4 C35 C36 C32 -0.2(2) . . . . ?
N4 C35 C36 C37 119.8(2) . . . . ?
N4 C35 C36 C43 -115.9(2) . . . . ?
C32 C36 C37 C42 -8.6(3) . . . . ?
C35 C36 C37 C42 -117.36(19) . . . . ?
C43 C36 C37 C42 118.12(19) . . . . ?
C32 C36 C37 C38 170.38(17) . . . . ?
C35 C36 C37 C38 61.7(2) . . . . ?
C43 C36 C37 C38 -62.8(2) . . . . ?
C42 C37 C38 C39 -1.3(3) . . . . ?
C36 C37 C38 C39 179.65(17) . . . . ?
C42 C37 C38 C45 173.81(17) . . . . ?
C36 C37 C38 C45 -5.3(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C45 C38 C39 C40 -175.19(18) . . . . ?
C38 C39 C40 C41 1.0(3) . . . . ?
C39 C40 C41 C42 -1.1(4) . . . . ?
C40 C41 C42 C37 0.0(3) . . . . ?
C38 C37 C42 C41 1.2(3) . . . . ?
C36 C37 C42 C41 -179.77(19) . . . . ?
C32 C36 C43 C44 167.23(17) . . . . ?
C37 C36 C43 C44 38.1(2) . . . . ?
C35 C36 C43 C44 -85.3(2) . . . . ?
C36 C43 C44 N5 44.6(2) . . . . ?
C39 C38 C45 O3 48.6(3) . . . . ?
C37 C38 C45 O3 -126.7(2) . . . . ?
C39 C38 C45 N5 -131.49(19) . . . . ?
C37 C38 C45 N5 53.2(3) . . . . ?
N5 C46 C47 C48 -111.0(2) . . . . ?
C53 C46 C47 C48 15.1(3) . . . . ?
N5 C46 C47 C52 70.2(2) . . . . ?
C53 C46 C47 C52 -163.72(19) . . . . ?
C52 C47 C48 C49 -0.3(3) . . . . ?
C46 C47 C48 C49 -179.1(2) . . . . ?
C47 C48 C49 C50 -1.0(5) . . . . ?
C48 C49 C50 C51 1.6(5) . . . . ?
C49 C50 C51 C52 -1.0(5) . . . . ?
C50 C51 C52 C47 -0.2(4) . . . . ?
C48 C47 C52 C51 0.8(3) . . . . ?
C46 C47 C52 C51 179.7(2) . . . . ?
N5 C46 C53 O4 49.2(3) . . . . ?
C47 C46 C53 O4 -78.0(2) . . . . ?
N5 C46 C53 N6 -129.42(17) . . . . ?
C47 C46 C53 N6 103.4(2) . . . . ?
C13 C14 C00E O1 37.4(3) . . . . ?
C9 C14 C00E O1 -138.24(19) . . . . ?
C13 C14 C00E N2 -141.59(19) . . . . ?
C9 C14 C00E N2 42.7(3) . . . . ?
C8 C7 N1 C3 0.7(2) . . . . ?
C4 C3 N1 C7 0.0(2) . . . . ?
C2 C3 N1 C7 178.5(2) . . . . ?
O1 C00E N2 C16 -166.24(18) . . . . ?
C14 C00E N2 C16 12.7(2) . . . . ?
O1 C00E N2 C17 1.5(3) . . . . ?
C14 C00E N2 C17 -179.56(15) . . . . ?
C15 C16 N2 C00E -81.0(2) . . . . ?
C15 C16 N2 C17 111.77(18) . . . . ?
C18 C17 N2 C00E -90.59(19) . . . . ?
C24 C17 N2 C00E 141.47(16) . . . . ?
C18 C17 N2 C16 77.0(2) . . . . ?
C24 C17 N2 C16 -51.0(2) . . . . ?
O2 C24 N3 C25 -4.4(3) . . . . ?
C17 C24 N3 C25 174.25(15) . . . . ?
C28 C25 N3 C24 61.0(2) . . . . ?
C26 C25 N3 C24 -179.51(18) . . . . ?
C27 C25 N3 C24 -61.3(2) . . . . ?
C36 C35 N4 C31 0.4(2) . . . . ?
C32 C31 N4 C35 -0.4(3) . . . . ?
C30 C31 N4 C35 179.1(2) . . . . ?
O3 C45 N5 C44 -178.61(18) . . . . ?
C38 C45 N5 C44 1.4(3) . . . . ?
O3 C45 N5 C46 -0.7(3) . . . . ?
C38 C45 N5 C46 179.40(16) . . . . ?
C43 C44 N5 C45 -73.4(2) . . . . ?
C43 C44 N5 C46 108.7(2) . . . . ?
C47 C46 N5 C45 -127.52(19) . . . . ?
C53 C46 N5 C45 103.96(19) . . . . ?
C47 C46 N5 C44 50.4(2) . . . . ?
C53 C46 N5 C44 -78.1(2) . . . . ?
O4 C53 N6 C54 2.6(3) . . . . ?
C46 C53 N6 C54 -178.79(17) . . . . ?
C56 C54 N6 C53 -176.9(2) . . . . ?
C57 C54 N6 C53 63.8(3) . . . . ?
C55 C54 N6 C53 -58.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O3 0.93 2.49 3.375(2) 158.4 .
C16 H16A O2 0.97 2.50 3.131(2) 122.2 .
C27 H27C O2 0.96 2.53 3.123(3) 120.0 .
C28 H28A O2 0.96 2.52 3.079(3) 116.8 .
C43 H43A O4 0.97 2.48 3.150(3) 126.2 .
C46 H46 N1 0.98 2.66 3.495(2) 143.7 .
C55 H55C O4 0.96 2.51 3.048(4) 115.5 .
C57 H57A O4 0.96 2.58 3.154(3) 118.5 .
N3 H3 O3 0.86 2.11 2.933(2) 158.8 .
N6 H6 N1 0.86 2.30 3.137(2) 165.0 .
C7 H7 O3 0.93 2.49 3.375(2) 158.4 .
C16 H16A O2 0.97 2.50 3.131(2) 122.2 .
C27 H27C O2 0.96 2.53 3.123(3) 120.0 .
C28 H28A O2 0.96 2.52 3.079(3) 116.8 .
C43 H43A O4 0.97 2.48 3.150(3) 126.2 .
C46 H46 N1 0.98 2.66 3.495(2) 143.7 .
C55 H55C O4 0.96 2.51 3.048(4) 115.5 .
C57 H57A O4 0.96 2.58 3.154(3) 118.5 .
N3 H3 O3 0.86 2.11 2.933(2) 158.8 .
N6 H6 N1 0.86 2.30 3.137(2) 165.0 .

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2225667'
loop_
_audit_author_name
_audit_author_address
'Chuanhua Qu'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-12-11 deposited with the CCDC.	2023-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 N2 O3'
_chemical_formula_weight         410.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   36.487(3)
_cell_length_b                   6.1129(5)
_cell_length_c                   18.5679(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.3360(10)
_cell_angle_gamma                90
_cell_volume                     4107.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2680
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      24.88

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9932
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3608
_reflns_number_gt                2667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+1.6532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3608
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.31979(4) 1.2178(2) 0.59277(7) 0.0483(4) Uani 1 1 d . . . . .
O2 O 0.48917(4) 0.3150(2) 0.85913(7) 0.0494(4) Uani 1 1 d . . . . .
O1 O 0.49880(4) 0.6658(2) 0.89010(7) 0.0580(4) Uani 1 1 d . . . . .
N1 N 0.34569(4) 0.8811(2) 0.62343(7) 0.0339(3) Uani 1 1 d . . . . .
N2 N 0.25347(4) 0.7894(3) 0.86302(8) 0.0493(4) Uani 1 1 d . . . . .
H2 H 0.2334 0.8161 0.8813 0.059 Uiso 1 1 calc R U . . .
C6 C 0.37069(4) 1.0676(3) 0.53605(8) 0.0309(4) Uani 1 1 d . . . . .
C8 C 0.34228(4) 1.0716(3) 0.58585(9) 0.0328(4) Uani 1 1 d . . . . .
C19 C 0.40317(4) 0.6816(3) 0.66820(9) 0.0320(4) Uani 1 1 d . . . . .
C5 C 0.39029(4) 0.8744(3) 0.54575(8) 0.0327(4) Uani 1 1 d . . . . .
C22 C 0.45478(4) 0.5795(3) 0.78807(9) 0.0334(4) Uani 1 1 d . . . . .
C25 C 0.48301(5) 0.5299(3) 0.85096(9) 0.0374(4) Uani 1 1 d . . . . .
C7 C 0.37513(4) 0.7388(3) 0.60328(9) 0.0336(4) Uani 1 1 d . . . . .
H7 H 0.3642 0.6041 0.5813 0.040 Uiso 1 1 calc R U . . .
C18 C 0.30572(5) 0.6319(3) 0.83810(9) 0.0360(4) Uani 1 1 d . . . . .
C21 C 0.45182(5) 0.7911(3) 0.76132(9) 0.0391(4) Uani 1 1 d . . . . .
H21 H 0.4669 0.9006 0.7838 0.047 Uiso 1 1 calc R U . . .
C1 C 0.37718(5) 1.2195(3) 0.48377(9) 0.0389(4) Uani 1 1 d . . . . .
H1 H 0.3635 1.3478 0.4772 0.047 Uiso 1 1 calc R U . . .
C13 C 0.27657(5) 0.6157(3) 0.88066(9) 0.0402(4) Uani 1 1 d . . . . .
C11 C 0.29976(5) 0.8277(3) 0.79557(9) 0.0401(4) Uani 1 1 d . . . . .
C20 C 0.42672(5) 0.8405(3) 0.70157(9) 0.0403(4) Uani 1 1 d . . . . .
H20 H 0.4255 0.9823 0.6833 0.048 Uiso 1 1 calc R U . . .
C9 C 0.31957(5) 0.8063(3) 0.67178(9) 0.0391(4) Uani 1 1 d . . . . .
H9A H 0.3225 0.6498 0.6791 0.047 Uiso 1 1 calc R U . . .
H9B H 0.2946 0.8326 0.6486 0.047 Uiso 1 1 calc R U . . .
C4 C 0.41846(5) 0.8298(3) 0.50430(9) 0.0424(5) Uani 1 1 d . . . . .
H4 H 0.4324 0.7023 0.5113 0.051 Uiso 1 1 calc R U . . .
C17 C 0.33280(5) 0.4684(3) 0.84475(10) 0.0452(5) Uani 1 1 d . . . . .
H17 H 0.3522 0.4735 0.8169 0.054 Uiso 1 1 calc R U . . .
C2 C 0.40491(5) 1.1728(3) 0.44182(10) 0.0464(5) Uani 1 1 d . . . . .
H2A H 0.4100 1.2711 0.4062 0.056 Uiso 1 1 calc R U . . .
C23 C 0.43105(5) 0.4213(3) 0.75551(10) 0.0463(5) Uani 1 1 d . . . . .
H23 H 0.4323 0.2792 0.7735 0.056 Uiso 1 1 calc R U . . .
C3 C 0.42517(5) 0.9818(4) 0.45225(10) 0.0476(5) Uani 1 1 d . . . . .
H3 H 0.4438 0.9546 0.4236 0.057 Uiso 1 1 calc R U . . .
C12 C 0.26740(5) 0.9141(3) 0.81145(10) 0.0476(5) Uani 1 1 d . . . . .
H12 H 0.2563 1.0395 0.7904 0.057 Uiso 1 1 calc R U . . .
C24 C 0.40546(5) 0.4726(3) 0.69640(10) 0.0444(5) Uani 1 1 d . . . . .
H24 H 0.3896 0.3647 0.6754 0.053 Uiso 1 1 calc R U . . .
C10 C 0.32476(5) 0.9187(3) 0.74472(10) 0.0467(5) Uani 1 1 d . . . . .
H10A H 0.3502 0.9021 0.7664 0.056 Uiso 1 1 calc R U . . .
H10B H 0.3199 1.0738 0.7379 0.056 Uiso 1 1 calc R U . . .
C14 C 0.27469(6) 0.4486(4) 0.93074(10) 0.0535(6) Uani 1 1 d . . . . .
H14 H 0.2557 0.4429 0.9597 0.064 Uiso 1 1 calc R U . . .
C16 C 0.33034(6) 0.3002(3) 0.89302(11) 0.0538(5) Uani 1 1 d . . . . .
H16 H 0.3480 0.1899 0.8971 0.065 Uiso 1 1 calc R U . . .
C26 C 0.51662(6) 0.2494(4) 0.91833(11) 0.0579(6) Uani 1 1 d . . . . .
H26A H 0.5401 0.3122 0.9117 0.087 Uiso 1 1 calc R U . . .
H26B H 0.5186 0.0928 0.9192 0.087 Uiso 1 1 calc R U . . .
H26C H 0.5094 0.2997 0.9634 0.087 Uiso 1 1 calc R U . . .
C15 C 0.30178(6) 0.2925(4) 0.93592(11) 0.0600(6) Uani 1 1 d . . . . .
H15 H 0.3011 0.1786 0.9689 0.072 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
O3 C8 1.231(2) . ?
O2 C25 1.338(2) . ?
O2 C26 1.446(2) . ?
O1 C25 1.201(2) . ?
N1 C8 1.355(2) . ?
N1 C9 1.463(2) . ?
N1 C7 1.467(2) . ?
N2 C13 1.369(2) . ?
N2 C12 1.371(2) . ?
N2 H2 0.8600 . ?
C6 C5 1.380(2) . ?
C6 C1 1.386(2) . ?
C6 C8 1.475(2) . ?
C19 C24 1.379(2) . ?
C19 C20 1.389(2) . ?
C19 C7 1.519(2) . ?
C5 C4 1.388(2) . ?
C5 C7 1.511(2) . ?
C22 C23 1.385(2) . ?
C22 C21 1.385(2) . ?
C22 C25 1.486(2) . ?
C7 H7 0.9800 . ?
C18 C17 1.400(3) . ?
C18 C13 1.407(2) . ?
C18 C11 1.435(3) . ?
C21 C20 1.379(2) . ?
C21 H21 0.9300 . ?
C1 C2 1.383(2) . ?
C1 H1 0.9300 . ?
C13 C14 1.389(3) . ?
C11 C12 1.360(3) . ?
C11 C10 1.501(2) . ?
C20 H20 0.9300 . ?
C9 C10 1.509(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 C3 1.385(3) . ?
C4 H4 0.9300 . ?
C17 C16 1.374(3) . ?
C17 H17 0.9300 . ?
C2 C3 1.383(3) . ?
C2 H2A 0.9300 . ?
C23 C24 1.383(2) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C24 H24 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 C15 1.368(3) . ?
C14 H14 0.9300 . ?
C16 C15 1.391(3) . ?
C16 H16 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C15 H15 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
C25 O2 C26 116.66(15) . . ?
C8 N1 C9 124.08(14) . . ?
C8 N1 C7 113.59(13) . . ?
C9 N1 C7 121.77(14) . . ?
C13 N2 C12 109.05(15) . . ?
C13 N2 H2 125.5 . . ?
C12 N2 H2 125.5 . . ?
C5 C6 C1 122.20(15) . . ?
C5 C6 C8 109.05(14) . . ?
C1 C6 C8 128.67(16) . . ?
O3 C8 N1 126.07(15) . . ?
O3 C8 C6 127.50(16) . . ?
N1 C8 C6 106.43(14) . . ?
C24 C19 C20 118.30(16) . . ?
C24 C19 C7 121.12(15) . . ?
C20 C19 C7 120.56(15) . . ?
C6 C5 C4 120.24(16) . . ?
C6 C5 C7 109.33(14) . . ?
C4 C5 C7 130.41(16) . . ?
C23 C22 C21 118.69(16) . . ?
C23 C22 C25 122.17(16) . . ?
C21 C22 C25 119.13(16) . . ?
O1 C25 O2 123.32(17) . . ?
O1 C25 C22 124.41(17) . . ?
O2 C25 C22 112.27(15) . . ?
N1 C7 C5 101.60(13) . . ?
N1 C7 C19 112.02(13) . . ?
C5 C7 C19 114.64(13) . . ?
N1 C7 H7 109.4 . . ?
C5 C7 H7 109.4 . . ?
C19 C7 H7 109.4 . . ?
C17 C18 C13 118.43(17) . . ?
C17 C18 C11 134.41(17) . . ?
C13 C18 C11 107.17(16) . . ?
C20 C21 C22 120.43(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C2 C1 C6 117.31(17) . . ?
C2 C1 H1 121.3 . . ?
C6 C1 H1 121.3 . . ?
N2 C13 C14 130.49(18) . . ?
N2 C13 C18 107.31(15) . . ?
C14 C13 C18 122.19(19) . . ?
C12 C11 C18 106.22(16) . . ?
C12 C11 C10 127.36(18) . . ?
C18 C11 C10 126.41(17) . . ?
C21 C20 C19 121.02(16) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
N1 C9 C10 113.05(14) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C3 C4 C5 117.71(17) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C16 C17 C18 119.17(19) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C3 C2 C1 120.81(17) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C22 C23 C24 120.61(17) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C2 C3 C4 121.69(17) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C11 C12 N2 110.19(18) . . ?
C11 C12 H12 124.9 . . ?
N2 C12 H12 124.9 . . ?
C19 C24 C23 120.89(17) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C11 C10 C9 112.29(15) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C15 C14 C13 117.59(19) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C15 C16 121.6(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?

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
C9 N1 C8 O3 8.6(3) . . . . ?
C7 N1 C8 O3 -179.92(16) . . . . ?
C9 N1 C8 C6 -171.54(14) . . . . ?
C7 N1 C8 C6 -0.10(18) . . . . ?
C5 C6 C8 O3 179.60(17) . . . . ?
C1 C6 C8 O3 -3.8(3) . . . . ?
C5 C6 C8 N1 -0.21(18) . . . . ?
C1 C6 C8 N1 176.41(16) . . . . ?
C1 C6 C5 C4 2.3(3) . . . . ?
C8 C6 C5 C4 179.20(15) . . . . ?
C1 C6 C5 C7 -176.45(15) . . . . ?
C8 C6 C5 C7 0.42(18) . . . . ?
C26 O2 C25 O1 -0.5(3) . . . . ?
C26 O2 C25 C22 179.16(15) . . . . ?
C23 C22 C25 O1 -163.97(19) . . . . ?
C21 C22 C25 O1 15.5(3) . . . . ?
C23 C22 C25 O2 16.4(2) . . . . ?
C21 C22 C25 O2 -164.09(16) . . . . ?
C8 N1 C7 C5 0.34(18) . . . . ?
C9 N1 C7 C5 172.00(13) . . . . ?
C8 N1 C7 C19 123.17(15) . . . . ?
C9 N1 C7 C19 -65.17(19) . . . . ?
C6 C5 C7 N1 -0.46(17) . . . . ?
C4 C5 C7 N1 -179.07(17) . . . . ?
C6 C5 C7 C19 -121.48(15) . . . . ?
C4 C5 C7 C19 59.9(2) . . . . ?
C24 C19 C7 N1 109.84(19) . . . . ?
C20 C19 C7 N1 -68.90(19) . . . . ?
C24 C19 C7 C5 -135.05(17) . . . . ?
C20 C19 C7 C5 46.2(2) . . . . ?
C23 C22 C21 C20 -2.6(3) . . . . ?
C25 C22 C21 C20 177.87(16) . . . . ?
C5 C6 C1 C2 -1.3(3) . . . . ?
C8 C6 C1 C2 -177.49(16) . . . . ?
C12 N2 C13 C14 178.44(19) . . . . ?
C12 N2 C13 C18 -0.5(2) . . . . ?
C17 C18 C13 N2 -178.33(16) . . . . ?
C11 C18 C13 N2 1.83(19) . . . . ?
C17 C18 C13 C14 2.6(3) . . . . ?
C11 C18 C13 C14 -177.23(17) . . . . ?
C17 C18 C11 C12 177.74(19) . . . . ?
C13 C18 C11 C12 -2.5(2) . . . . ?
C17 C18 C11 C10 -3.0(3) . . . . ?
C13 C18 C11 C10 176.78(17) . . . . ?
C22 C21 C20 C19 1.9(3) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
C7 C19 C20 C21 178.84(15) . . . . ?
C8 N1 C9 C10 -78.2(2) . . . . ?
C7 N1 C9 C10 111.03(18) . . . . ?
C6 C5 C4 C3 -1.9(3) . . . . ?
C7 C5 C4 C3 176.59(17) . . . . ?
C13 C18 C17 C16 -0.9(3) . . . . ?
C11 C18 C17 C16 178.91(19) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C25 C22 C23 C24 -179.07(17) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C5 C4 C3 C2 0.6(3) . . . . ?
C18 C11 C12 N2 2.2(2) . . . . ?
C10 C11 C12 N2 -177.03(17) . . . . ?
C13 N2 C12 C11 -1.1(2) . . . . ?
C20 C19 C24 C23 -1.3(3) . . . . ?
C7 C19 C24 C23 179.97(16) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C12 C11 C10 C9 -100.1(2) . . . . ?
C18 C11 C10 C9 80.9(2) . . . . ?
N1 C9 C10 C11 -175.54(15) . . . . ?
N2 C13 C14 C15 178.90(19) . . . . ?
C18 C13 C14 C15 -2.3(3) . . . . ?
C18 C17 C16 C15 -1.1(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C17 C16 C15 C14 1.4(3) . . . . ?

_refine_diff_density_max         0.151
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2209780'
loop_
_audit_author_name
_audit_author_address
'Chuan-Hua Qu'
;Chongqing University of Arts and Sciences
China
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2023-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H29 N3 O2'
_chemical_formula_weight         451.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2334(18)
_cell_length_b                   10.4915(13)
_cell_length_c                   17.043(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.763(2)
_cell_angle_gamma                90
_cell_volume                     2536.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3170
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      24.91

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13102
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.749
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4715
_reflns_number_gt                2910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+0.3029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4715
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11821(18) 0.1545(3) 0.41626(15) 0.0732(8) Uani 1 1 d . . . . .
H1 H 0.0704 0.1092 0.3881 0.088 Uiso 1 1 calc R U . . .
C2 C 0.11012(15) 0.1839(2) 0.49411(14) 0.0612(6) Uani 1 1 d . . . . .
H2 H 0.0571 0.1604 0.5190 0.073 Uiso 1 1 calc R U . . .
C3 C 0.18365(14) 0.2497(2) 0.53407(12) 0.0447(5) Uani 1 1 d . . . . .
C4 C 0.26253(13) 0.28619(19) 0.49794(11) 0.0428(5) Uani 1 1 d . . . . .
C5 C 0.26912(16) 0.2593(2) 0.41935(12) 0.0587(6) Uani 1 1 d . . . . .
H5 H 0.3209 0.2860 0.3937 0.070 Uiso 1 1 calc R U . . .
C6 C 0.19632(19) 0.1915(3) 0.37973(14) 0.0730(8) Uani 1 1 d . . . . .
H6 H 0.2004 0.1704 0.3271 0.088 Uiso 1 1 calc R U . . .
C7 C 0.26751(13) 0.34542(18) 0.62822(11) 0.0409(5) Uani 1 1 d . . . . .
H7 H 0.2871 0.3781 0.6776 0.049 Uiso 1 1 calc R U . . .
C8 C 0.32715(12) 0.35809(17) 0.55809(10) 0.0370(4) Uani 1 1 d . . . . .
C9 C 0.42552(13) 0.30141(17) 0.57712(11) 0.0382(5) Uani 1 1 d . . . . .
C10 C 0.48767(13) 0.35125(18) 0.63744(11) 0.0411(5) Uani 1 1 d . . . . .
C11 C 0.57648(15) 0.2976(2) 0.65290(13) 0.0549(6) Uani 1 1 d . . . . .
H11 H 0.6170 0.3304 0.6935 0.066 Uiso 1 1 calc R U . . .
C12 C 0.60592(16) 0.1964(2) 0.60913(15) 0.0621(6) Uani 1 1 d . . . . .
H12 H 0.6661 0.1625 0.6192 0.075 Uiso 1 1 calc R U . . .
C13 C 0.54483(15) 0.1469(2) 0.55071(14) 0.0576(6) Uani 1 1 d . . . . .
H13 H 0.5636 0.0782 0.5212 0.069 Uiso 1 1 calc R U . . .
C14 C 0.45583(14) 0.19752(18) 0.53498(13) 0.0476(5) Uani 1 1 d . . . . .
H14 H 0.4152 0.1616 0.4955 0.057 Uiso 1 1 calc R U . . .
C15 C 0.33284(14) 0.49974(18) 0.53088(11) 0.0444(5) Uani 1 1 d . . . . .
H15A H 0.3418 0.5010 0.4751 0.053 Uiso 1 1 calc R U . . .
H15B H 0.2730 0.5408 0.5379 0.053 Uiso 1 1 calc R U . . .
C16 C 0.41071(14) 0.57671(18) 0.57399(10) 0.0428(5) Uani 1 1 d . . . . .
H16A H 0.4705 0.5526 0.5549 0.051 Uiso 1 1 calc R U . . .
H16B H 0.4004 0.6663 0.5623 0.051 Uiso 1 1 calc R U . . .
C17 C 0.46562(13) 0.45839(19) 0.69169(12) 0.0433(5) Uani 1 1 d . . . . .
C18 C 0.39847(13) 0.66528(18) 0.71215(11) 0.0424(5) Uani 1 1 d . . . . .
H18 H 0.3797 0.6288 0.7614 0.051 Uiso 1 1 calc R U . . .
C19 C 0.31756(14) 0.7470(2) 0.67772(12) 0.0482(5) Uani 1 1 d . . . . .
C20 C 0.22630(15) 0.7026(2) 0.67855(15) 0.0624(6) Uani 1 1 d . . . . .
H20 H 0.2152 0.6240 0.7011 0.075 Uiso 1 1 calc R U . . .
C21 C 0.15134(19) 0.7744(3) 0.64603(18) 0.0851(9) Uani 1 1 d . . . . .
H21 H 0.0901 0.7441 0.6470 0.102 Uiso 1 1 calc R U . . .
C22 C 0.1671(2) 0.8892(3) 0.6126(2) 0.1001(10) Uani 1 1 d . . . . .
H22 H 0.1166 0.9368 0.5904 0.120 Uiso 1 1 calc R U . . .
C23 C 0.2562(2) 0.9347(3) 0.61153(19) 0.0938(10) Uani 1 1 d . . . . .
H23 H 0.2664 1.0136 0.5889 0.113 Uiso 1 1 calc R U . . .
C24 C 0.33197(18) 0.8643(2) 0.64399(16) 0.0704(7) Uani 1 1 d . . . . .
H24 H 0.3928 0.8961 0.6431 0.085 Uiso 1 1 calc R U . . .
C25 C 0.48971(14) 0.7408(2) 0.73182(12) 0.0475(5) Uani 1 1 d . . . . .
C26 C 0.56554(16) 0.8948(2) 0.82960(14) 0.0659(7) Uani 1 1 d . . . . .
C27 C 0.5349(2) 0.9526(3) 0.90401(17) 0.0930(10) Uani 1 1 d . . . . .
H27A H 0.4758 0.9957 0.8928 0.140 Uiso 1 1 calc R U . . .
H27B H 0.5816 1.0124 0.9247 0.140 Uiso 1 1 calc R U . . .
H27C H 0.5277 0.8866 0.9420 0.140 Uiso 1 1 calc R U . . .
C28 C 0.5804(3) 0.9974(3) 0.7700(2) 0.1419(16) Uani 1 1 d . . . . .
H28A H 0.5974 0.9591 0.7221 0.213 Uiso 1 1 calc R U . . .
H28B H 0.6300 1.0533 0.7904 0.213 Uiso 1 1 calc R U . . .
H28C H 0.5232 1.0453 0.7597 0.213 Uiso 1 1 calc R U . . .
C29 C 0.6559(2) 0.8185(4) 0.8479(2) 0.1337(15) Uani 1 1 d . . . . .
H29A H 0.6466 0.7578 0.8887 0.201 Uiso 1 1 calc R U . . .
H29B H 0.7063 0.8753 0.8652 0.201 Uiso 1 1 calc R U . . .
H29C H 0.6715 0.7745 0.8014 0.201 Uiso 1 1 calc R U . . .
N1 N 0.18895(11) 0.28713(16) 0.61470(9) 0.0474(4) Uani 1 1 d . . . . .
N2 N 0.41605(11) 0.55865(14) 0.65916(9) 0.0422(4) Uani 1 1 d . . . . .
N3 N 0.49060(11) 0.80741(16) 0.79823(10) 0.0491(5) Uani 1 1 d . . . . .
H3 H 0.4428 0.7986 0.8255 0.059 Uiso 1 1 calc R U . . .
O1 O 0.49030(11) 0.45352(15) 0.76202(8) 0.0616(4) Uani 1 1 d . . . . .
O2 O 0.55204(11) 0.73908(18) 0.68760(10) 0.0788(6) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.374(4) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(3) . ?
C3 N1 1.425(2) . ?
C4 C5 1.380(3) . ?
C4 C8 1.520(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.279(2) . ?
C7 C8 1.528(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.531(3) . ?
C8 C15 1.561(3) . ?
C9 C14 1.393(3) . ?
C9 C10 1.401(3) . ?
C10 C11 1.389(3) . ?
C10 C17 1.505(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.369(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.512(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N2 1.459(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O1 1.222(2) . ?
C17 N2 1.359(2) . ?
C18 N2 1.472(2) . ?
C18 C19 1.514(3) . ?
C18 C25 1.535(3) . ?
C18 H18 0.9800 . ?
C19 C24 1.381(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.356(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O2 1.211(2) . ?
C25 N3 1.329(2) . ?
C26 N3 1.473(3) . ?
C26 C28 1.507(4) . ?
C26 C27 1.503(3) . ?
C26 C29 1.524(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N3 H3 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 120.6(2) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 117.7(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 N1 111.98(18) . . ?
C2 C3 N1 126.09(19) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 C8 132.08(18) . . ?
C3 C4 C8 107.84(16) . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C1 C6 C5 121.6(2) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N1 C7 C8 115.78(17) . . ?
N1 C7 H7 122.1 . . ?
C8 C7 H7 122.1 . . ?
C4 C8 C7 98.05(14) . . ?
C4 C8 C9 116.22(15) . . ?
C7 C8 C9 110.98(14) . . ?
C4 C8 C15 108.40(15) . . ?
C7 C8 C15 111.16(15) . . ?
C9 C8 C15 111.33(15) . . ?
C14 C9 C10 117.82(18) . . ?
C14 C9 C8 120.76(17) . . ?
C10 C9 C8 121.42(16) . . ?
C11 C10 C9 119.82(18) . . ?
C11 C10 C17 114.78(18) . . ?
C9 C10 C17 125.35(17) . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 121.3(2) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C16 C15 C8 114.72(16) . . ?
C16 C15 H15A 108.6 . . ?
C8 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C8 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
N2 C16 C15 112.93(15) . . ?
N2 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
O1 C17 N2 122.00(18) . . ?
O1 C17 C10 120.92(18) . . ?
N2 C17 C10 117.07(17) . . ?
N2 C18 C19 110.80(16) . . ?
N2 C18 C25 110.04(15) . . ?
C19 C18 C25 113.23(16) . . ?
N2 C18 H18 107.5 . . ?
C19 C18 H18 107.5 . . ?
C25 C18 H18 107.5 . . ?
C24 C19 C20 118.5(2) . . ?
C24 C19 C18 122.11(19) . . ?
C20 C19 C18 119.4(2) . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.3(2) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O2 C25 N3 125.6(2) . . ?
O2 C25 C18 120.44(18) . . ?
N3 C25 C18 113.92(15) . . ?
N3 C26 C28 109.8(2) . . ?
N3 C26 C27 107.77(18) . . ?
C28 C26 C27 110.3(3) . . ?
N3 C26 C29 108.7(2) . . ?
C28 C26 C29 110.5(3) . . ?
C27 C26 C29 109.7(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 N1 C3 106.32(16) . . ?
C17 N2 C16 119.26(15) . . ?
C17 N2 C18 116.54(16) . . ?
C16 N2 C18 120.93(15) . . ?
C25 N3 C26 126.27(16) . . ?
C25 N3 H3 116.9 . . ?
C26 N3 H3 116.9 . . ?

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
C6 C1 C2 C3 -1.0(4) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 N1 -179.1(2) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
N1 C3 C4 C5 -179.15(19) . . . . ?
C2 C3 C4 C8 178.81(19) . . . . ?
N1 C3 C4 C8 -1.5(2) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C8 C4 C5 C6 -179.3(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C4 C5 C6 C1 1.8(4) . . . . ?
C5 C4 C8 C7 179.0(2) . . . . ?
C3 C4 C8 C7 1.74(19) . . . . ?
C5 C4 C8 C9 -62.8(3) . . . . ?
C3 C4 C8 C9 119.95(18) . . . . ?
C5 C4 C8 C15 63.4(3) . . . . ?
C3 C4 C8 C15 -113.81(18) . . . . ?
N1 C7 C8 C4 -1.6(2) . . . . ?
N1 C7 C8 C9 -123.77(18) . . . . ?
N1 C7 C8 C15 111.75(19) . . . . ?
C4 C8 C9 C14 6.4(2) . . . . ?
C7 C8 C9 C14 117.29(19) . . . . ?
C15 C8 C9 C14 -118.32(19) . . . . ?
C4 C8 C9 C10 -173.17(17) . . . . ?
C7 C8 C9 C10 -62.3(2) . . . . ?
C15 C8 C9 C10 62.1(2) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
C8 C9 C10 C11 -179.82(17) . . . . ?
C14 C9 C10 C17 -176.73(17) . . . . ?
C8 C9 C10 C17 2.9(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C17 C10 C11 C12 178.50(19) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C9 0.8(3) . . . . ?
C10 C9 C14 C13 -1.5(3) . . . . ?
C8 C9 C14 C13 178.93(18) . . . . ?
C4 C8 C15 C16 -166.86(15) . . . . ?
C7 C8 C15 C16 86.47(19) . . . . ?
C9 C8 C15 C16 -37.8(2) . . . . ?
C8 C15 C16 N2 -45.9(2) . . . . ?
C11 C10 C17 O1 -39.4(3) . . . . ?
C9 C10 C17 O1 138.0(2) . . . . ?
C11 C10 C17 N2 141.64(18) . . . . ?
C9 C10 C17 N2 -40.9(3) . . . . ?
N2 C18 C19 C24 -104.2(2) . . . . ?
C25 C18 C19 C24 20.0(3) . . . . ?
N2 C18 C19 C20 74.6(2) . . . . ?
C25 C18 C19 C20 -161.20(18) . . . . ?
C24 C19 C20 C21 0.2(3) . . . . ?
C18 C19 C20 C21 -178.7(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C20 C19 C24 C23 -0.3(4) . . . . ?
C18 C19 C24 C23 178.5(2) . . . . ?
C22 C23 C24 C19 0.1(5) . . . . ?
N2 C18 C25 O2 24.4(3) . . . . ?
C19 C18 C25 O2 -100.2(2) . . . . ?
N2 C18 C25 N3 -157.37(17) . . . . ?
C19 C18 C25 N3 78.0(2) . . . . ?
C8 C7 N1 C3 0.8(2) . . . . ?
C4 C3 N1 C7 0.5(2) . . . . ?
C2 C3 N1 C7 -179.9(2) . . . . ?
O1 C17 N2 C16 163.41(18) . . . . ?
C10 C17 N2 C16 -17.7(2) . . . . ?
O1 C17 N2 C18 3.6(3) . . . . ?
C10 C17 N2 C18 -177.45(15) . . . . ?
C15 C16 N2 C17 85.0(2) . . . . ?
C15 C16 N2 C18 -116.19(18) . . . . ?
C19 C18 N2 C17 -160.85(16) . . . . ?
C25 C18 N2 C17 73.2(2) . . . . ?
C19 C18 N2 C16 39.7(2) . . . . ?
C25 C18 N2 C16 -86.3(2) . . . . ?
O2 C25 N3 C26 2.2(4) . . . . ?
C18 C25 N3 C26 -176.0(2) . . . . ?
C28 C26 N3 C25 57.6(3) . . . . ?
C27 C26 N3 C25 177.8(2) . . . . ?
C29 C26 N3 C25 -63.3(3) . . . . ?

_refine_diff_density_max         0.209
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.043

