# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2261356'
loop_
_audit_author_name
_audit_author_address
'Chao-Guo Yan' 'Yangzhou University'
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-06 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         'C36 H34 N4 O6'
_chemical_formula_sum            'C36 H34 N4 O6'
_chemical_formula_weight         618.67

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9191(6)
_cell_length_b                   15.4400(9)
_cell_length_c                   21.1104(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.9191(16)
_cell_angle_gamma                90
_cell_volume                     3533.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8315
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.78

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49471
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6932
_reflns_number_gt                3591
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0826P)²+4.8531P] 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         6932
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2362
_refine_ls_wR_factor_gt          0.1978
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.1331(4) 0.7220(3) 0.7216(2) 0.0620(12) Uani 1 1 d . . . . .
H1A H 0.0772 0.7661 0.7338 0.074 Uiso 1 1 calc R U . . .
H1B H 0.1214 0.6701 0.7460 0.074 Uiso 1 1 calc R U . . .
C2 C 0.1029(5) 0.7024(4) 0.6504(2) 0.0827(16) Uani 1 1 d . . . . .
H2A H 0.1515 0.6532 0.6395 0.099 Uiso 1 1 calc R U . . .
H2B H 0.0165 0.6869 0.6415 0.099 Uiso 1 1 calc R U . . .
C3 C 0.1292(5) 0.7785(4) 0.6096(2) 0.0819(16) Uani 1 1 d . . . . .
H3A H 0.0731 0.8255 0.6162 0.098 Uiso 1 1 calc R U . . .
H3B H 0.1159 0.7621 0.5650 0.098 Uiso 1 1 calc R U . . .
C4 C 0.2611(4) 0.8090(3) 0.6263(2) 0.0697(14) Uani 1 1 d . . . . .
H4A H 0.2753 0.8596 0.6009 0.084 Uiso 1 1 calc R U . . .
H4B H 0.3172 0.7638 0.6161 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2872(4) 0.8316(3) 0.69727(19) 0.0584(12) Uani 1 1 d . . . . .
H5A H 0.3720 0.8507 0.7070 0.070 Uiso 1 1 calc R U . . .
H5B H 0.2336 0.8785 0.7073 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2653(4) 0.7533(3) 0.73677(17) 0.0485(10) Uani 1 1 d . . . . .
H6 H 0.3204 0.7070 0.7258 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3893(3) 0.7445(3) 0.84564(17) 0.0425(10) Uani 1 1 d . . . . .
C8 C 0.4128(3) 0.7674(3) 0.90814(17) 0.0412(9) Uani 1 1 d . . . . .
C9 C 0.3369(3) 0.8231(3) 0.94269(18) 0.0433(10) Uani 1 1 d . . . . .
C10 C 0.3761(4) 0.8552(3) 1.00353(19) 0.0558(11) Uani 1 1 d . . . . .
H10 H 0.4546 0.8417 1.0233 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3002(5) 0.9061(3) 1.0342(2) 0.0688(14) Uani 1 1 d . . . . .
H11 H 0.3262 0.9273 1.0749 0.083 Uiso 1 1 calc R U . . .
C12 C 0.1848(5) 0.9260(3) 1.0045(2) 0.0668(13) Uani 1 1 d . . . . .
H12 H 0.1306 0.9599 1.0246 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1525(4) 0.8949(3) 0.9455(2) 0.0631(13) Uani 1 1 d . . . . .
H13 H 0.0744 0.9088 0.9255 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5322(3) 0.7294(3) 0.93898(17) 0.0445(10) Uani 1 1 d . . . . .
C15 C 0.5182(4) 0.6748(3) 0.99722(19) 0.0479(10) Uani 1 1 d . . . . .
C16 C 0.6105(5) 0.6074(4) 1.0973(3) 0.0875(17) Uani 1 1 d . . . . .
H16A H 0.5401 0.6201 1.1189 0.131 Uiso 1 1 calc R U . . .
H16B H 0.6842 0.6117 1.1268 0.131 Uiso 1 1 calc R U . . .
H16C H 0.6031 0.5498 1.0802 0.131 Uiso 1 1 calc R U . . .
C17 C 0.7231(4) 0.7188(3) 1.0450(2) 0.0499(10) Uani 1 1 d . . . . .
C18 C 0.8396(4) 0.8339(3) 1.0029(2) 0.0766(15) Uani 1 1 d . . . . .
H18A H 0.9094 0.7985 1.0179 0.115 Uiso 1 1 calc R U . . .
H18B H 0.8341 0.8814 1.0317 0.115 Uiso 1 1 calc R U . . .
H18C H 0.8492 0.8558 0.9612 0.115 Uiso 1 1 calc R U . . .
C19 C 0.6327(4) 0.7963(3) 0.95037(19) 0.0518(11) Uani 1 1 d . . . . .
C20 C 0.7347(4) 0.5559(3) 0.9187(2) 0.0652(13) Uani 1 1 d . . . . .
H20 H 0.6758 0.5195 0.9328 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8541(5) 0.5316(3) 0.9270(3) 0.0761(15) Uani 1 1 d . . . . .
H21 H 0.8756 0.4784 0.9457 0.091 Uiso 1 1 calc R U . . .
C22 C 0.9429(4) 0.5832(3) 0.9085(2) 0.0636(13) Uani 1 1 d . . . . .
C23 C 1.1598(5) 0.6090(5) 0.9121(3) 0.113(2) Uani 1 1 d . . . . .
H23A H 1.1525 0.6276 0.8684 0.170 Uiso 1 1 calc R U . . .
H23B H 1.2369 0.5794 0.9226 0.170 Uiso 1 1 calc R U . . .
H23C H 1.1569 0.6585 0.9394 0.170 Uiso 1 1 calc R U . . .
C24 C 0.9122(4) 0.6604(3) 0.8790(2) 0.0670(13) Uani 1 1 d . . . . .
H24 H 0.9727 0.6955 0.8650 0.080 Uiso 1 1 calc R U . . .
C25 C 0.7879(4) 0.6859(3) 0.8701(2) 0.0645(13) Uani 1 1 d . . . . .
H25 H 0.7660 0.7386 0.8507 0.077 Uiso 1 1 calc R U . . .
C26 C 0.6976(3) 0.6330(3) 0.89012(19) 0.0507(11) Uani 1 1 d . . . . .
C27 C 0.5628(4) 0.6566(3) 0.88866(19) 0.0510(11) Uani 1 1 d . . . . .
H27 H 0.5221 0.6038 0.9012 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4869(3) 0.6861(3) 0.82371(17) 0.0445(10) Uani 1 1 d . . . . .
C29 C 0.5599(4) 0.7234(3) 0.77179(19) 0.0473(10) Uani 1 1 d . . . . .
C30 C 0.5802(4) 0.6521(3) 0.72767(19) 0.0490(10) Uani 1 1 d . . . . .
C31 C 0.6556(5) 0.6513(4) 0.6793(2) 0.0761(15) Uani 1 1 d . . . . .
H31 H 0.7051 0.6983 0.6719 0.091 Uiso 1 1 calc R U . . .
C32 C 0.6535(6) 0.5776(5) 0.6432(3) 0.102(2) Uani 1 1 d . . . . .
H32 H 0.7026 0.5752 0.6102 0.123 Uiso 1 1 calc R U . . .
C33 C 0.5810(6) 0.5065(5) 0.6537(3) 0.0912(18) Uani 1 1 d . . . . .
H33 H 0.5822 0.4578 0.6279 0.109 Uiso 1 1 calc R U . . .
C34 C 0.5082(5) 0.5075(3) 0.7019(2) 0.0682(13) Uani 1 1 d . . . . .
H34 H 0.4588 0.4604 0.7092 0.082 Uiso 1 1 calc R U . . .
C35 C 0.5103(4) 0.5815(3) 0.73953(18) 0.0455(10) Uani 1 1 d . . . . .
C36 C 0.4409(4) 0.5993(3) 0.7932(2) 0.0505(11) Uani 1 1 d . . . . .
N1 N 0.2901(3) 0.7693(2) 0.80550(15) 0.0566(10) Uani 1 1 d . . . . .
H1 H 0.2348 0.7981 0.8223 0.068 Uiso 1 1 calc R U . . .
N2 N 0.2245(3) 0.8453(2) 0.91315(16) 0.0515(9) Uani 1 1 d . . . . .
N3 N 0.6165(3) 0.6710(2) 1.04391(15) 0.0515(9) Uani 1 1 d . . . . .
N4 N 0.7265(3) 0.7817(2) 0.99948(16) 0.0509(9) Uani 1 1 d . . . . .
O1 O 0.4267(3) 0.6316(2) 1.00142(15) 0.0709(9) Uani 1 1 d . . . . .
O2 O 0.8086(3) 0.7088(2) 1.08634(15) 0.0770(10) Uani 1 1 d . . . . .
O3 O 0.6360(3) 0.8579(2) 0.91564(16) 0.0750(10) Uani 1 1 d . . . . .
O4 O 1.0623(3) 0.5529(3) 0.9208(2) 0.1050(14) Uani 1 1 d . . . . .
O5 O 0.5910(3) 0.7975(2) 0.76785(15) 0.0675(9) Uani 1 1 d . . . . .
O6 O 0.3620(3) 0.5531(2) 0.81175(17) 0.0783(10) 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 1.520(6) . ?
C1 C2 1.529(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.505(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.515(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.532(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.504(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.465(5) . ?
C6 H6 0.9800 . ?
C7 N1 1.348(5) . ?
C7 C8 1.360(5) . ?
C7 C28 1.510(5) . ?
C8 C9 1.450(5) . ?
C8 C14 1.505(5) . ?
C9 N2 1.352(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.362(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.341(6) . ?
C12 H12 0.9300 . ?
C13 N2 1.342(5) . ?
C13 H13 0.9300 . ?
C14 C19 1.505(6) . ?
C14 C15 1.514(6) . ?
C14 C27 1.609(6) . ?
C15 O1 1.213(5) . ?
C15 N3 1.369(5) . ?
C16 N3 1.501(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O2 1.208(5) . ?
C17 N4 1.370(5) . ?
C17 N3 1.376(5) . ?
C18 N4 1.469(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O3 1.205(5) . ?
C19 N4 1.386(5) . ?
C20 C21 1.348(6) . ?
C20 C26 1.373(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.348(7) . ?
C21 H21 0.9300 . ?
C22 C24 1.368(7) . ?
C22 O4 1.381(5) . ?
C23 O4 1.402(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.404(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.513(6) . ?
C27 C28 1.582(5) . ?
C27 H27 0.9800 . ?
C28 C29 1.542(6) . ?
C28 C36 1.545(6) . ?
C29 O5 1.199(5) . ?
C29 C30 1.475(6) . ?
C30 C35 1.371(6) . ?
C30 C31 1.387(6) . ?
C31 C32 1.368(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.391(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.463(6) . ?
C36 O6 1.219(5) . ?
N1 H1 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 110.9(4) . . ?
C6 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C6 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C1 112.0(4) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 110.6(4) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 110.9(4) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 109.6(4) . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N1 C6 C5 113.0(3) . . ?
N1 C6 C1 108.7(3) . . ?
C5 C6 C1 110.4(3) . . ?
N1 C6 H6 108.2 . . ?
C5 C6 H6 108.2 . . ?
C1 C6 H6 108.2 . . ?
N1 C7 C8 125.4(4) . . ?
N1 C7 C28 121.4(3) . . ?
C8 C7 C28 113.3(3) . . ?
C7 C8 C9 126.1(3) . . ?
C7 C8 C14 111.7(3) . . ?
C9 C8 C14 122.1(3) . . ?
N2 C9 C10 119.7(4) . . ?
N2 C9 C8 117.4(3) . . ?
C10 C9 C8 122.9(4) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 118.0(4) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 N2 124.9(4) . . ?
C12 C13 H13 117.6 . . ?
N2 C13 H13 117.6 . . ?
C8 C14 C19 112.2(3) . . ?
C8 C14 C15 113.7(3) . . ?
C19 C14 C15 113.3(3) . . ?
C8 C14 C27 103.0(3) . . ?
C19 C14 C27 112.3(3) . . ?
C15 C14 C27 101.3(3) . . ?
O1 C15 N3 120.3(4) . . ?
O1 C15 C14 122.0(4) . . ?
N3 C15 C14 117.5(4) . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 N4 120.9(4) . . ?
O2 C17 N3 121.5(4) . . ?
N4 C17 N3 117.5(3) . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 N4 120.7(4) . . ?
O3 C19 C14 121.3(4) . . ?
N4 C19 C14 117.8(4) . . ?
C21 C20 C26 121.9(5) . . ?
C21 C20 H20 119.1 . . ?
C26 C20 H20 119.1 . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C24 120.1(4) . . ?
C21 C22 O4 116.1(5) . . ?
C24 C22 O4 123.8(5) . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 C25 119.0(4) . . ?
C22 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C20 C26 C25 117.5(4) . . ?
C20 C26 C27 116.9(4) . . ?
C25 C26 C27 125.4(4) . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 C14 115.7(3) . . ?
C28 C27 C14 104.0(3) . . ?
C26 C27 H27 105.4 . . ?
C28 C27 H27 105.4 . . ?
C14 C27 H27 105.4 . . ?
C7 C28 C29 116.1(3) . . ?
C7 C28 C36 116.1(3) . . ?
C29 C28 C36 101.4(3) . . ?
C7 C28 C27 102.8(3) . . ?
C29 C28 C27 117.5(3) . . ?
C36 C28 C27 102.8(3) . . ?
O5 C29 C30 127.1(4) . . ?
O5 C29 C28 125.5(4) . . ?
C30 C29 C28 107.5(4) . . ?
C35 C30 C31 121.3(4) . . ?
C35 C30 C29 110.4(4) . . ?
C31 C30 C29 128.3(4) . . ?
C32 C31 C30 116.5(5) . . ?
C32 C31 H31 121.7 . . ?
C30 C31 H31 121.7 . . ?
C31 C32 C33 122.7(5) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 117.7(5) . . ?
C33 C34 H34 121.2 . . ?
C35 C34 H34 121.2 . . ?
C30 C35 C34 121.3(4) . . ?
C30 C35 C36 110.1(4) . . ?
C34 C35 C36 128.5(4) . . ?
O6 C36 C35 126.3(4) . . ?
O6 C36 C28 125.5(4) . . ?
C35 C36 C28 108.2(4) . . ?
C7 N1 C6 127.8(3) . . ?
C7 N1 H1 116.1 . . ?
C6 N1 H1 116.1 . . ?
C13 N2 C9 117.7(4) . . ?
C15 N3 C17 125.3(4) . . ?
C15 N3 C16 117.8(4) . . ?
C17 N3 C16 116.8(3) . . ?
C17 N4 C19 124.1(3) . . ?
C17 N4 C18 116.6(3) . . ?
C19 N4 C18 119.2(4) . . ?
C22 O4 C23 118.7(5) . . ?

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
N1 H1 N2 0.86 2.07 2.729(5) 133.1 .

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.055


####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2261357'
loop_
_audit_author_name
_audit_author_address
'Chao-Guo Yan' 'Yangzhou University'
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-06 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         'C43 H40 Cl N5 O5'
_chemical_formula_sum            'C43 H40 Cl N5 O5'
_chemical_formula_weight         742.25

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'
Cl Cl 0.1484 0.1585 '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                   11.460(2)
_cell_length_b                   11.710(2)
_cell_length_c                   17.019(3)
_cell_angle_alpha                93.646(6)
_cell_angle_beta                 106.656(6)
_cell_angle_gamma                116.853(5)
_cell_volume                     1901.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4744
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.63

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             780
_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    0.153
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7195
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7195
_reflns_number_gt                4013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+2.3481P] 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         7195
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.7069(7) 0.3991(7) 0.5222(4) 0.082(2) Uani 1 1 d . . . . .
H1 H 0.6807 0.3124 0.5014 0.098 Uiso 1 1 calc R U . . .
C2 C 0.7513(9) 0.4455(9) 0.6082(4) 0.099(3) Uani 1 1 d . . . . .
H2 H 0.7562 0.3907 0.6447 0.119 Uiso 1 1 calc R U . . .
C3 C 0.7874(8) 0.5701(9) 0.6387(4) 0.090(2) Uani 1 1 d . . . . .
H3 H 0.8171 0.6012 0.6964 0.108 Uiso 1 1 calc R U . . .
C4 C 0.7809(8) 0.6497(7) 0.5867(4) 0.095(2) Uani 1 1 d . . . . .
H4 H 0.8052 0.7355 0.6084 0.114 Uiso 1 1 calc R U . . .
C5 C 0.7385(7) 0.6051(7) 0.5009(4) 0.084(2) Uani 1 1 d . . . . .
H5 H 0.7354 0.6618 0.4655 0.101 Uiso 1 1 calc R U . . .
C6 C 0.7007(5) 0.4785(6) 0.4670(3) 0.0495(14) Uani 1 1 d . . . . .
C7 C 0.6490(6) 0.4221(5) 0.3738(3) 0.0548(14) Uani 1 1 d . . . . .
H7A H 0.6722 0.3533 0.3656 0.066 Uiso 1 1 calc R U . . .
H7B H 0.5479 0.3821 0.3517 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6461(5) 0.5925(5) 0.2891(3) 0.0391(12) Uani 1 1 d . . . . .
C9 C 0.5327(5) 0.5973(5) 0.2982(3) 0.0542(14) Uani 1 1 d . . . . .
H9 H 0.4898 0.5533 0.3341 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4852(5) 0.6704(5) 0.2516(3) 0.0528(14) Uani 1 1 d . . . . .
H10 H 0.4089 0.6761 0.2561 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5494(5) 0.7340(5) 0.1994(3) 0.0478(13) Uani 1 1 d . . . . .
C12 C 0.6647(5) 0.7307(5) 0.1911(3) 0.0404(12) Uani 1 1 d . . . . .
H12 H 0.7080 0.7758 0.1556 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7127(4) 0.6587(4) 0.2368(3) 0.0344(11) Uani 1 1 d . . . . .
C14 C 0.8287(4) 0.6272(4) 0.2386(3) 0.0323(11) Uani 1 1 d . . . . .
C15 C 0.8064(5) 0.5254(4) 0.2937(3) 0.0373(12) Uani 1 1 d . . . . .
C16 C 0.9830(4) 0.7395(4) 0.2798(3) 0.0330(11) Uani 1 1 d . . . . .
H16 H 1.0367 0.6987 0.3078 0.040 Uiso 1 1 calc R U . . .
C17 C 1.0138(5) 0.8527(5) 0.3469(3) 0.0372(11) Uani 1 1 d . . . . .
C18 C 1.0732(5) 0.8566(5) 0.4379(3) 0.0408(12) Uani 1 1 d . . . . .
C19 C 1.0649(5) 0.7465(5) 0.4676(3) 0.0516(14) Uani 1 1 d . . . . .
H19 H 1.0293 0.6678 0.4298 0.062 Uiso 1 1 calc R U . . .
C20 C 1.1095(6) 0.7533(6) 0.5534(3) 0.0603(15) Uani 1 1 d . . . . .
H20 H 1.1022 0.6786 0.5725 0.072 Uiso 1 1 calc R U . . .
C21 C 1.1642(5) 0.8689(6) 0.6105(3) 0.0560(15) Uani 1 1 d . . . . .
C22 C 1.2061(7) 0.8739(7) 0.7043(3) 0.082(2) Uani 1 1 d . . . . .
H22A H 1.3055 0.9091 0.7284 0.122 Uiso 1 1 calc R U . . .
H22B H 1.1595 0.7868 0.7131 0.122 Uiso 1 1 calc R U . . .
H22C H 1.1799 0.9288 0.7306 0.122 Uiso 1 1 calc R U . . .
C23 C 1.1785(6) 0.9803(6) 0.5806(3) 0.0645(17) Uani 1 1 d . . . . .
H23 H 1.2205 1.0603 0.6186 0.077 Uiso 1 1 calc R U . . .
C24 C 1.1314(5) 0.9740(5) 0.4956(3) 0.0554(14) Uani 1 1 d . . . . .
H24 H 1.1387 1.0489 0.4768 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5952(5) 0.3699(4) 0.1136(3) 0.0399(12) Uani 1 1 d . . . . .
H25 H 0.6038 0.3970 0.1716 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5849(6) 0.2366(5) 0.1034(3) 0.0584(15) Uani 1 1 d . . . . .
H26A H 0.6662 0.2413 0.1448 0.070 Uiso 1 1 calc R U . . .
H26B H 0.5846 0.2112 0.0480 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4523(7) 0.1322(6) 0.1141(4) 0.080(2) Uani 1 1 d . . . . .
H27A H 0.4446 0.0466 0.1017 0.096 Uiso 1 1 calc R U . . .
H27B H 0.4589 0.1504 0.1721 0.096 Uiso 1 1 calc R U . . .
C28 C 0.3230(6) 0.1298(6) 0.0567(4) 0.0741(18) Uani 1 1 d . . . . .
H28A H 0.3099 0.1007 -0.0014 0.089 Uiso 1 1 calc R U . . .
H28B H 0.2419 0.0673 0.0679 0.089 Uiso 1 1 calc R U . . .
C29 C 0.3334(5) 0.2615(5) 0.0685(4) 0.0659(16) Uani 1 1 d . . . . .
H29A H 0.3373 0.2873 0.1250 0.079 Uiso 1 1 calc R U . . .
H29B H 0.2511 0.2575 0.0288 0.079 Uiso 1 1 calc R U . . .
C30 C 0.4635(5) 0.3630(5) 0.0553(3) 0.0521(14) Uani 1 1 d . . . . .
H30A H 0.4555 0.3408 -0.0026 0.063 Uiso 1 1 calc R U . . .
H30B H 0.4701 0.4486 0.0651 0.063 Uiso 1 1 calc R U . . .
C31 C 0.8261(5) 0.5788(4) 0.1522(3) 0.0350(11) Uani 1 1 d . . . . .
C32 C 0.9393(4) 0.6640(4) 0.1348(3) 0.0323(10) Uani 1 1 d . . . . .
C38 C 0.9601(5) 0.6542(5) 0.0550(3) 0.0336(11) Uani 1 1 d . . . . .
N3 N 0.8635(4) 0.5461(4) -0.0063(2) 0.0429(10) Uani 1 1 d . . . . .
C34 C 0.8824(6) 0.5341(5) -0.0795(3) 0.0516(14) Uani 1 1 d . . . . .
H34 H 0.8168 0.4583 -0.1210 0.062 Uiso 1 1 calc R U . . .
C35 C 0.9922(6) 0.6261(6) -0.0975(3) 0.0563(15) Uani 1 1 d . . . . .
H35 H 1.0003 0.6134 -0.1497 0.068 Uiso 1 1 calc R U . . .
C36 C 1.0893(6) 0.7371(6) -0.0364(3) 0.0580(15) Uani 1 1 d . . . . .
H36 H 1.1649 0.8021 -0.0465 0.070 Uiso 1 1 calc R U . . .
C37 C 1.0735(5) 0.7512(5) 0.0404(3) 0.0443(13) Uani 1 1 d . . . . .
H37 H 1.1391 0.8261 0.0827 0.053 Uiso 1 1 calc R U . . .
C39 C 1.0348(4) 0.7856(4) 0.2050(3) 0.0325(11) Uani 1 1 d . . . . .
C40 C 1.0183(6) 0.9017(5) 0.1796(3) 0.0418(12) Uani 1 1 d . . . . .
C41 C 1.1095(7) 1.1355(5) 0.1948(5) 0.082(2) Uani 1 1 d . . . . .
H41A H 1.1966 1.2164 0.2175 0.122 Uiso 1 1 calc R U . . .
H41B H 1.0461 1.1372 0.2209 0.122 Uiso 1 1 calc R U . . .
H41C H 1.0699 1.1250 0.1352 0.122 Uiso 1 1 calc R U . . .
C42 C 1.2606(6) 1.0523(6) 0.2685(4) 0.0635(16) Uani 1 1 d . . . . .
C43 C 1.4260(6) 0.9759(7) 0.3305(4) 0.092(2) Uani 1 1 d . . . . .
H43A H 1.4210 0.9314 0.3759 0.138 Uiso 1 1 calc R U . . .
H43B H 1.4834 1.0689 0.3530 0.138 Uiso 1 1 calc R U . . .
H43C H 1.4660 0.9469 0.2968 0.138 Uiso 1 1 calc R U . . .
C44 C 1.1862(5) 0.8163(5) 0.2389(3) 0.0390(12) Uani 1 1 d . . . . .
Cl1 Cl 0.48158(17) 0.81976(17) 0.13899(9) 0.0721(5) Uani 1 1 d . . . . .
N1 N 0.7067(4) 0.5181(4) 0.3258(2) 0.0402(10) Uani 1 1 d . . . . .
N2 N 0.7183(4) 0.4672(4) 0.1002(3) 0.0535(12) Uani 1 1 d . . . . .
H2A H 0.7226 0.4505 0.0515 0.064 Uiso 1 1 calc R U . . .
N4 N 1.1339(5) 1.0251(4) 0.2116(3) 0.0496(11) Uani 1 1 d . . . . .
N5 N 1.2842(4) 0.9459(5) 0.2782(3) 0.0545(12) Uani 1 1 d . . . . .
O1 O 0.8695(4) 0.4648(3) 0.3094(2) 0.0508(9) Uani 1 1 d . . . . .
O2 O 0.9929(4) 0.9409(3) 0.3253(2) 0.0517(9) Uani 1 1 d . . . . .
O3 O 0.9106(4) 0.8872(3) 0.1300(2) 0.0528(9) Uani 1 1 d . . . . .
O4 O 1.3505(5) 1.1624(4) 0.3059(3) 0.1028(17) Uani 1 1 d . . . . .
O5 O 1.2199(3) 0.7318(4) 0.2397(2) 0.0506(9) 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 1.372(7) . ?
C1 C2 1.385(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.337(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.508(7) . ?
C7 N1 1.458(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.377(6) . ?
C8 C13 1.385(6) . ?
C8 N1 1.413(6) . ?
C9 C10 1.384(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(6) . ?
C11 Cl1 1.747(5) . ?
C12 C13 1.370(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.526(6) . ?
C14 C31 1.528(6) . ?
C14 C15 1.539(6) . ?
C14 C16 1.555(6) . ?
C15 O1 1.214(5) . ?
C15 N1 1.374(6) . ?
C16 C17 1.530(6) . ?
C16 C39 1.578(6) . ?
C16 H16 0.9800 . ?
C17 O2 1.217(5) . ?
C17 C18 1.491(6) . ?
C18 C24 1.387(7) . ?
C18 C19 1.389(7) . ?
C19 C20 1.385(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(8) . ?
C20 H20 0.9300 . ?
C21 C23 1.388(8) . ?
C21 C22 1.518(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.375(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N2 1.452(6) . ?
C25 C26 1.506(7) . ?
C25 C30 1.513(6) . ?
C25 H25 0.9800 . ?
C26 C27 1.532(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.510(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.489(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.520(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N2 1.336(6) . ?
C31 C32 1.363(6) . ?
C32 C38 1.451(6) . ?
C32 C39 1.510(6) . ?
C38 N3 1.349(6) . ?
C38 C37 1.388(6) . ?
N3 C34 1.333(6) . ?
C34 C35 1.369(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 C44 1.520(6) . ?
C39 C40 1.527(6) . ?
C40 O3 1.208(5) . ?
C40 N4 1.377(6) . ?
C41 N4 1.468(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O4 1.204(6) . ?
C42 N4 1.373(7) . ?
C42 N5 1.400(7) . ?
C43 N5 1.474(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O5 1.212(5) . ?
C44 N5 1.383(6) . ?
N2 H2A 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 121.4(7) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C1 C6 C5 116.9(5) . . ?
C1 C6 C7 119.1(5) . . ?
C5 C6 C7 123.9(5) . . ?
N1 C7 C6 114.2(4) . . ?
N1 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C13 122.3(5) . . ?
C9 C8 N1 127.2(4) . . ?
C13 C8 N1 110.4(4) . . ?
C8 C9 C10 117.3(5) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 122.4(4) . . ?
C10 C11 Cl1 118.7(4) . . ?
C12 C11 Cl1 118.8(4) . . ?
C13 C12 C11 117.7(4) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C8 119.9(4) . . ?
C12 C13 C14 131.4(4) . . ?
C8 C13 C14 108.6(4) . . ?
C13 C14 C31 115.0(3) . . ?
C13 C14 C15 101.6(3) . . ?
C31 C14 C15 113.9(4) . . ?
C13 C14 C16 118.3(4) . . ?
C31 C14 C16 101.1(3) . . ?
C15 C14 C16 107.2(3) . . ?
O1 C15 N1 125.0(4) . . ?
O1 C15 C14 126.3(4) . . ?
N1 C15 C14 108.6(4) . . ?
C17 C16 C14 117.4(3) . . ?
C17 C16 C39 113.6(4) . . ?
C14 C16 C39 106.4(3) . . ?
C17 C16 H16 106.2 . . ?
C14 C16 H16 106.2 . . ?
C39 C16 H16 106.2 . . ?
O2 C17 C18 120.5(4) . . ?
O2 C17 C16 119.4(4) . . ?
C18 C17 C16 120.1(4) . . ?
C24 C18 C19 118.7(4) . . ?
C24 C18 C17 118.2(4) . . ?
C19 C18 C17 123.0(4) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C23 118.6(5) . . ?
C20 C21 C22 120.6(6) . . ?
C23 C21 C22 120.9(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C21 C23 H23 119.5 . . ?
C23 C24 C18 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C18 C24 H24 119.8 . . ?
N2 C25 C26 111.4(4) . . ?
N2 C25 C30 111.2(4) . . ?
C26 C25 C30 110.5(4) . . ?
N2 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C30 C25 H25 107.9 . . ?
C25 C26 C27 111.7(4) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 111.4(5) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 111.7(5) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 110.4(5) . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C25 C30 C29 111.9(4) . . ?
C25 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C25 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N2 C31 C32 125.8(4) . . ?
N2 C31 C14 121.4(4) . . ?
C32 C31 C14 112.7(4) . . ?
C31 C32 C38 126.2(4) . . ?
C31 C32 C39 111.6(4) . . ?
C38 C32 C39 121.6(4) . . ?
N3 C38 C37 120.2(4) . . ?
N3 C38 C32 117.4(4) . . ?
C37 C38 C32 122.4(4) . . ?
C34 N3 C38 118.3(4) . . ?
N3 C34 C35 124.2(5) . . ?
N3 C34 H34 117.9 . . ?
C35 C34 H34 117.9 . . ?
C36 C35 C34 118.1(5) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C32 C39 C44 114.5(4) . . ?
C32 C39 C40 110.2(4) . . ?
C44 C39 C40 113.3(4) . . ?
C32 C39 C16 101.7(3) . . ?
C44 C39 C16 102.4(3) . . ?
C40 C39 C16 114.1(3) . . ?
O3 C40 N4 120.2(5) . . ?
O3 C40 C39 122.1(5) . . ?
N4 C40 C39 117.6(5) . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 N4 122.4(6) . . ?
O4 C42 N5 120.7(6) . . ?
N4 C42 N5 116.7(5) . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C44 N5 120.8(4) . . ?
O5 C44 C39 122.9(5) . . ?
N5 C44 C39 115.9(4) . . ?
C15 N1 C8 110.2(4) . . ?
C15 N1 C7 123.6(4) . . ?
C8 N1 C7 124.5(4) . . ?
C31 N2 C25 129.7(4) . . ?
C31 N2 H2A 115.1 . . ?
C25 N2 H2A 115.1 . . ?
C42 N4 C40 124.8(5) . . ?
C42 N4 C41 118.3(5) . . ?
C40 N4 C41 115.9(5) . . ?
C44 N5 C42 124.6(4) . . ?
C44 N5 C43 118.2(5) . . ?
C42 N5 C43 117.2(5) . . ?

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
N2 H2A N3 0.86 2.06 2.732(6) 134.3 .

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 2261358'
loop_
_audit_author_name
_audit_author_address
'Chao-Guo Yan' 'Yangzhou University'
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-06 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         'C36 H34 N4 O6'
_chemical_formula_sum            'C36 H34 N4 O6'
_chemical_formula_weight         618.67

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                   8.5237(14)
_cell_length_b                   36.249(6)
_cell_length_c                   20.786(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.263(5)
_cell_angle_gamma                90
_cell_volume                     6395.4(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      22.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91396
_diffrn_reflns_av_unetI/netI     0.1230
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.133
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12573
_reflns_number_gt                5848
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0724P)²+3.2044P] 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         12573
_refine_ls_number_parameters     837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 1.2361(4) 0.18983(9) 0.79512(16) 0.0341(8) Uani 1 1 d . . . . .
C2 C 1.3708(4) 0.17239(10) 0.82156(16) 0.0425(9) Uani 1 1 d . . . . .
H2 H 1.4477 0.1854 0.8468 0.051 Uiso 1 1 calc R U . . .
C3 C 1.3894(4) 0.13524(11) 0.80989(17) 0.0485(10) Uani 1 1 d . . . . .
H3 H 1.4813 0.1236 0.8269 0.058 Uiso 1 1 calc R U . . .
C4 C 1.2774(5) 0.11470(10) 0.77409(18) 0.0468(10) Uani 1 1 d . . . . .
C5 C 1.2978(6) 0.07383(11) 0.7648(2) 0.0839(15) Uani 1 1 d . . . . .
H5A H 1.3240 0.0691 0.7216 0.126 Uiso 1 1 calc R U . . .
H5B H 1.2015 0.0614 0.7718 0.126 Uiso 1 1 calc R U . . .
H5C H 1.3810 0.0649 0.7951 0.126 Uiso 1 1 calc R U . . .
C6 C 1.1453(4) 0.13323(10) 0.74696(16) 0.0411(9) Uani 1 1 d . . . . .
H6 H 1.0684 0.1201 0.7220 0.049 Uiso 1 1 calc R U . . .
C7 C 1.1239(4) 0.17080(9) 0.75585(15) 0.0328(8) Uani 1 1 d . . . . .
C8 C 0.9901(4) 0.19152(9) 0.72216(15) 0.0346(8) Uani 1 1 d . . . . .
H8 H 0.9001 0.1746 0.7171 0.042 Uiso 1 1 calc R U . . .
C9 C 0.9398(4) 0.22478(9) 0.76082(15) 0.0333(8) Uani 1 1 d . . . . .
C10 C 1.0748(4) 0.24598(9) 0.80067(16) 0.0342(8) Uani 1 1 d . . . . .
C11 C 1.0223(4) 0.24871(9) 0.86785(17) 0.0388(9) Uani 1 1 d . . . . .
C12 C 1.0868(5) 0.27010(11) 0.91833(18) 0.0538(11) Uani 1 1 d . . . . .
H12 H 1.1724 0.2854 0.9134 0.065 Uiso 1 1 calc R U . . .
C13 C 1.0208(6) 0.26816(13) 0.9763(2) 0.0663(12) Uani 1 1 d . . . . .
H13 H 1.0607 0.2830 1.0106 0.080 Uiso 1 1 calc R U . . .
C14 C 0.8962(6) 0.24460(13) 0.9847(2) 0.0642(12) Uani 1 1 d . . . . .
H14 H 0.8562 0.2431 1.0247 0.077 Uiso 1 1 calc R U . . .
C15 C 0.8320(5) 0.22371(11) 0.93461(19) 0.0553(11) Uani 1 1 d . . . . .
H15 H 0.7475 0.2081 0.9399 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8951(4) 0.22606(9) 0.87520(17) 0.0393(9) Uani 1 1 d . . . . .
C17 C 0.8359(4) 0.21084(10) 0.81263(17) 0.0386(9) Uani 1 1 d . . . . .
C18 C 0.7150(4) 0.29215(9) 0.77787(16) 0.0384(9) Uani 1 1 d . . . . .
H18 H 0.7796 0.2803 0.8135 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7515(6) 0.33262(11) 0.7794(2) 0.0727(13) Uani 1 1 d . . . . .
H19A H 0.6923 0.3447 0.7432 0.087 Uiso 1 1 calc R U . . .
H19B H 0.8628 0.3362 0.7749 0.087 Uiso 1 1 calc R U . . .
C20 C 0.7103(6) 0.35006(12) 0.8421(2) 0.0808(15) Uani 1 1 d . . . . .
H20A H 0.7764 0.3395 0.8779 0.097 Uiso 1 1 calc R U . . .
H20B H 0.7318 0.3763 0.8410 0.097 Uiso 1 1 calc R U . . .
C21 C 0.5432(6) 0.34425(13) 0.8526(2) 0.0792(14) Uani 1 1 d . . . . .
H21A H 0.4769 0.3572 0.8195 0.095 Uiso 1 1 calc R U . . .
H21B H 0.5227 0.3543 0.8942 0.095 Uiso 1 1 calc R U . . .
C22 C 0.5032(6) 0.30397(15) 0.8505(2) 0.0947(18) Uani 1 1 d . . . . .
H22A H 0.3913 0.3010 0.8542 0.114 Uiso 1 1 calc R U . . .
H22B H 0.5597 0.2917 0.8870 0.114 Uiso 1 1 calc R U . . .
C23 C 0.5455(5) 0.28598(12) 0.7880(2) 0.0735(14) Uani 1 1 d . . . . .
H23A H 0.5250 0.2597 0.7897 0.088 Uiso 1 1 calc R U . . .
H23B H 0.4796 0.2962 0.7518 0.088 Uiso 1 1 calc R U . . .
C24 C 0.8571(4) 0.24874(9) 0.70728(16) 0.0348(8) Uani 1 1 d . . . . .
C25 C 0.9044(4) 0.23932(9) 0.64826(16) 0.0363(9) Uani 1 1 d . . . . .
C26 C 0.8708(4) 0.26011(9) 0.58917(16) 0.0385(9) Uani 1 1 d . . . . .
C27 C 0.9418(4) 0.25254(10) 0.53217(17) 0.0465(10) Uani 1 1 d . . . . .
H27 H 1.0097 0.2326 0.5305 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9105(5) 0.27463(11) 0.47912(18) 0.0517(10) Uani 1 1 d . . . . .
H28 H 0.9574 0.2698 0.4413 0.062 Uiso 1 1 calc R U . . .
C29 C 0.8095(5) 0.30410(11) 0.48190(19) 0.0597(11) Uani 1 1 d . . . . .
H29 H 0.7876 0.3197 0.4467 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7425(5) 0.30953(11) 0.53834(19) 0.0574(11) Uani 1 1 d . . . . .
H30 H 0.6737 0.3293 0.5403 0.069 Uiso 1 1 calc R U . . .
C31 C 1.0156(4) 0.20705(9) 0.65258(16) 0.0356(8) Uani 1 1 d . . . . .
C32 C 0.9698(5) 0.17593(10) 0.60598(17) 0.0424(9) Uani 1 1 d . . . . .
C33 C 1.0450(6) 0.11959(11) 0.5507(2) 0.0779(14) Uani 1 1 d . . . . .
H33A H 0.9346 0.1201 0.5364 0.117 Uiso 1 1 calc R U . . .
H33B H 1.0675 0.0985 0.5779 0.117 Uiso 1 1 calc R U . . .
H33C H 1.1049 0.1181 0.5138 0.117 Uiso 1 1 calc R U . . .
C34 C 1.2481(5) 0.15952(11) 0.60488(18) 0.0508(10) Uani 1 1 d . . . . .
C35 C 1.4629(4) 0.19991(12) 0.64851(19) 0.0603(11) Uani 1 1 d . . . . .
H35A H 1.4844 0.2257 0.6429 0.090 Uiso 1 1 calc R U . . .
H35B H 1.5216 0.1856 0.6201 0.090 Uiso 1 1 calc R U . . .
H35C H 1.4934 0.1929 0.6924 0.090 Uiso 1 1 calc R U . . .
C36 C 1.1875(4) 0.21876(11) 0.65113(16) 0.0366(9) Uani 1 1 d . . . . .
C37 C 0.1633(4) 0.00850(10) 0.13440(17) 0.0387(9) Uani 1 1 d . . . . .
C38 C 0.0440(5) -0.00832(13) 0.09508(19) 0.0591(11) Uani 1 1 d . . . . .
H38 H -0.0271 0.0057 0.0687 0.071 Uiso 1 1 calc R U . . .
C39 C 0.0332(5) -0.04624(14) 0.0961(2) 0.0695(13) Uani 1 1 d . . . . .
H39 H -0.0453 -0.0577 0.0691 0.083 Uiso 1 1 calc R U . . .
C40 C 0.1338(5) -0.06781(11) 0.1353(2) 0.0588(11) Uani 1 1 d . . . . .
C41 C 0.1243(6) -0.10953(11) 0.1334(3) 0.0921(17) Uani 1 1 d . . . . .
H41A H 0.0159 -0.1170 0.1299 0.138 Uiso 1 1 calc R U . . .
H41B H 0.1774 -0.1195 0.1723 0.138 Uiso 1 1 calc R U . . .
H41C H 0.1737 -0.1185 0.0968 0.138 Uiso 1 1 calc R U . . .
C42 C 0.2500(4) -0.05010(10) 0.17445(17) 0.0465(10) Uani 1 1 d . . . . .
H42 H 0.3197 -0.0642 0.2014 0.056 Uiso 1 1 calc R U . . .
C43 C 0.2664(4) -0.01179(9) 0.17488(16) 0.0361(9) Uani 1 1 d . . . . .
C44 C 0.3961(4) 0.00823(9) 0.21454(15) 0.0344(8) Uani 1 1 d . . . . .
H44 H 0.4858 -0.0087 0.2201 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4528(4) 0.04268(9) 0.17971(15) 0.0309(8) Uani 1 1 d . . . . .
C46 C 0.3201(4) 0.06420(9) 0.13884(15) 0.0337(8) Uani 1 1 d . . . . .
C47 C 0.3749(4) 0.06648(9) 0.07225(16) 0.0357(8) Uani 1 1 d . . . . .
C48 C 0.3054(4) 0.08555(11) 0.01997(17) 0.0506(10) Uani 1 1 d . . . . .
H48 H 0.2144 0.0993 0.0235 0.061 Uiso 1 1 calc R U . . .
C49 C 0.3724(5) 0.08398(13) -0.03746(19) 0.0662(12) Uani 1 1 d . . . . .
H49 H 0.3281 0.0972 -0.0729 0.079 Uiso 1 1 calc R U . . .
C50 C 0.5060(6) 0.06274(12) -0.04312(19) 0.0653(12) Uani 1 1 d . . . . .
H50 H 0.5490 0.0617 -0.0826 0.078 Uiso 1 1 calc R U . . .
C51 C 0.5755(5) 0.04332(11) 0.00836(18) 0.0516(10) Uani 1 1 d . . . . .
H51 H 0.6651 0.0292 0.0045 0.062 Uiso 1 1 calc R U . . .
C52 C 0.5078(4) 0.04542(9) 0.06664(16) 0.0368(9) Uani 1 1 d . . . . .
C53 C 0.5626(4) 0.02963(9) 0.12929(17) 0.0368(9) Uani 1 1 d . . . . .
C54 C 0.6783(4) 0.10868(9) 0.16982(16) 0.0374(9) Uani 1 1 d . . . . .
H54 H 0.6138 0.0972 0.1338 0.045 Uiso 1 1 calc R U . . .
C55 C 0.6436(5) 0.14954(10) 0.1671(2) 0.0597(11) Uani 1 1 d . . . . .
H55A H 0.7061 0.1620 0.2019 0.072 Uiso 1 1 calc R U . . .
H55B H 0.5332 0.1537 0.1725 0.072 Uiso 1 1 calc R U . . .
C56 C 0.6824(5) 0.16527(11) 0.1022(2) 0.0708(13) Uani 1 1 d . . . . .
H56A H 0.6150 0.1538 0.0677 0.085 Uiso 1 1 calc R U . . .
H56B H 0.6613 0.1916 0.1012 0.085 Uiso 1 1 calc R U . . .
C57 C 0.8508(5) 0.15876(12) 0.0911(2) 0.0720(13) Uani 1 1 d . . . . .
H57A H 0.9184 0.1724 0.1228 0.086 Uiso 1 1 calc R U . . .
H57B H 0.8701 0.1676 0.0485 0.086 Uiso 1 1 calc R U . . .
C58 C 0.8897(5) 0.11839(13) 0.0964(2) 0.0791(15) Uani 1 1 d . . . . .
H58A H 1.0014 0.1151 0.0927 0.095 Uiso 1 1 calc R U . . .
H58B H 0.8328 0.1054 0.0606 0.095 Uiso 1 1 calc R U . . .
C59 C 0.8484(4) 0.10152(12) 0.1592(2) 0.0630(12) Uani 1 1 d . . . . .
H59A H 0.8670 0.0751 0.1585 0.076 Uiso 1 1 calc R U . . .
H59B H 0.9159 0.1119 0.1948 0.076 Uiso 1 1 calc R U . . .
C60 C 0.5306(4) 0.06488(9) 0.23639(16) 0.0345(8) Uani 1 1 d . . . . .
C61 C 0.4764(4) 0.05432(9) 0.29296(16) 0.0347(8) Uani 1 1 d . . . . .
C62 C 0.5071(4) 0.07321(10) 0.35460(16) 0.0420(9) Uani 1 1 d . . . . .
C63 C 0.4249(4) 0.06482(10) 0.40847(17) 0.0493(10) Uani 1 1 d . . . . .
H63 H 0.3525 0.0456 0.4064 0.059 Uiso 1 1 calc R U . . .
C64 C 0.4519(5) 0.08511(12) 0.46385(18) 0.0622(12) Uani 1 1 d . . . . .
H64 H 0.3972 0.0799 0.4995 0.075 Uiso 1 1 calc R U . . .
C65 C 0.5604(6) 0.11330(13) 0.4665(2) 0.0678(13) Uani 1 1 d . . . . .
H65 H 0.5802 0.1276 0.5035 0.081 Uiso 1 1 calc R U . . .
C66 C 0.6378(5) 0.11944(12) 0.4130(2) 0.0648(12) Uani 1 1 d . . . . .
H66 H 0.7122 0.1383 0.4151 0.078 Uiso 1 1 calc R U . . .
C67 C 0.3646(4) 0.02221(9) 0.28421(15) 0.0346(8) Uani 1 1 d . . . . .
C68 C 0.1933(4) 0.03389(11) 0.28533(15) 0.0374(9) Uani 1 1 d . . . . .
C69 C -0.0811(4) 0.01655(13) 0.2916(2) 0.0785(14) Uani 1 1 d . . . . .
H69A H -0.0963 0.0420 0.3022 0.118 Uiso 1 1 calc R U . . .
H69B H -0.1383 0.0012 0.3190 0.118 Uiso 1 1 calc R U . . .
H69C H -0.1188 0.0123 0.2473 0.118 Uiso 1 1 calc R U . . .
C70 C 0.1300(5) -0.02762(12) 0.32318(19) 0.0561(11) Uani 1 1 d . . . . .
C71 C 0.3309(6) -0.07072(12) 0.3679(2) 0.0856(16) Uani 1 1 d . . . . .
H71A H 0.2752 -0.0900 0.3438 0.128 Uiso 1 1 calc R U . . .
H71B H 0.3025 -0.0709 0.4115 0.128 Uiso 1 1 calc R U . . .
H71C H 0.4422 -0.0746 0.3679 0.128 Uiso 1 1 calc R U . . .
C72 C 0.4079(5) -0.01034(10) 0.32851(16) 0.0425(9) Uani 1 1 d . . . . .
N1 N 0.7550(3) 0.27575(8) 0.71767(14) 0.0470(8) Uani 1 1 d . . . . .
H1 H 0.7054 0.2848 0.6834 0.056 Uiso 1 1 calc R U . . .
N2 N 0.7686(4) 0.28857(8) 0.59085(14) 0.0485(8) Uani 1 1 d . . . . .
N3 N 1.0882(4) 0.15376(8) 0.58751(14) 0.0487(8) Uani 1 1 d . . . . .
N4 N 1.2923(3) 0.19297(8) 0.63326(13) 0.0433(8) Uani 1 1 d . . . . .
N5 N 0.6330(3) 0.09217(8) 0.22855(13) 0.0445(8) Uani 1 1 d . . . . .
H5 H 0.6785 0.1012 0.2637 0.053 Uiso 1 1 calc R U . . .
N6 N 0.6155(4) 0.10060(9) 0.35784(14) 0.0524(8) Uani 1 1 d . . . . .
N7 N 0.0885(3) 0.00748(8) 0.30142(14) 0.0457(8) Uani 1 1 d . . . . .
N8 N 0.2887(4) -0.03473(8) 0.33786(14) 0.0511(8) Uani 1 1 d . . . . .
O1 O 1.2253(2) 0.22703(6) 0.80571(11) 0.0429(6) Uani 1 1 d . . . . .
O2 O 1.1064(3) 0.28079(6) 0.77846(11) 0.0444(6) Uani 1 1 d . . . . .
H2A H 1.1335 0.2793 0.7417 0.067 Uiso 1 1 calc R U . . .
O3 O 0.7251(3) 0.19022(7) 0.80160(12) 0.0562(7) Uani 1 1 d . . . . .
O4 O 0.8326(3) 0.16972(8) 0.58797(13) 0.0666(8) Uani 1 1 d . . . . .
O5 O 1.3440(3) 0.13680(8) 0.59264(15) 0.0790(9) Uani 1 1 d . . . . .
O6 O 1.2331(3) 0.24898(7) 0.66938(12) 0.0514(7) Uani 1 1 d . . . . .
O7 O 0.1684(3) 0.04637(6) 0.13376(11) 0.0428(6) Uani 1 1 d . . . . .
O8 O 0.2916(3) 0.09924(6) 0.16146(11) 0.0436(6) Uani 1 1 d . . . . .
H8A H 0.2482 0.0977 0.1950 0.065 Uiso 1 1 calc R U . . .
O9 O 0.6750(3) 0.00942(7) 0.14132(12) 0.0552(7) Uani 1 1 d . . . . .
O10 O 0.1502(3) 0.06469(7) 0.26960(12) 0.0498(7) Uani 1 1 d . . . . .
O11 O 0.0331(4) -0.05065(9) 0.33215(17) 0.0911(11) Uani 1 1 d . . . . .
O12 O 0.5424(3) -0.01638(7) 0.34932(13) 0.0593(7) 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 O1 1.371(4) . ?
C1 C2 1.380(4) . ?
C1 C7 1.383(4) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.385(5) . ?
C4 C5 1.506(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.486(4) . ?
C8 C9 1.532(4) . ?
C8 C31 1.586(4) . ?
C8 H8 0.9800 . ?
C9 C24 1.532(4) . ?
C9 C17 1.541(5) . ?
C9 C10 1.558(5) . ?
C10 O2 1.379(4) . ?
C10 O1 1.450(4) . ?
C10 C11 1.508(5) . ?
C11 C12 1.378(5) . ?
C11 C16 1.380(5) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.459(5) . ?
C17 O3 1.210(4) . ?
C18 N1 1.454(4) . ?
C18 C23 1.496(5) . ?
C18 C19 1.500(5) . ?
C18 H18 0.9800 . ?
C19 C20 1.519(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.476(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.499(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.526(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N1 1.340(4) . ?
C24 C25 1.369(4) . ?
C25 C26 1.447(5) . ?
C25 C31 1.503(4) . ?
C26 N2 1.353(4) . ?
C26 C27 1.406(5) . ?
C27 C28 1.369(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(5) . ?
C29 H29 0.9300 . ?
C30 N2 1.331(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.515(5) . ?
C31 C36 1.528(5) . ?
C32 O4 1.215(4) . ?
C32 N3 1.372(4) . ?
C33 N3 1.485(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O5 1.204(4) . ?
C34 N4 1.386(5) . ?
C34 N3 1.393(5) . ?
C35 N4 1.481(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O6 1.211(4) . ?
C36 N4 1.368(4) . ?
C37 C43 1.373(5) . ?
C37 O7 1.374(4) . ?
C37 C38 1.386(5) . ?
C38 C39 1.378(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.373(6) . ?
C39 H39 0.9300 . ?
C40 C42 1.381(5) . ?
C40 C41 1.515(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.396(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.503(4) . ?
C44 C45 1.543(4) . ?
C44 C67 1.580(4) . ?
C44 H44 0.9800 . ?
C45 C60 1.527(4) . ?
C45 C53 1.542(4) . ?
C45 C46 1.560(4) . ?
C46 O8 1.384(4) . ?
C46 O7 1.441(4) . ?
C46 C47 1.503(4) . ?
C47 C48 1.376(5) . ?
C47 C52 1.380(5) . ?
C48 C49 1.371(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.388(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.369(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.391(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.460(5) . ?
C53 O9 1.214(4) . ?
C54 N5 1.444(4) . ?
C54 C59 1.509(5) . ?
C54 C55 1.511(5) . ?
C54 H54 0.9800 . ?
C55 C56 1.527(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.493(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.502(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.513(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 N5 1.339(4) . ?
C60 C61 1.357(4) . ?
C61 C62 1.455(5) . ?
C61 C67 1.505(4) . ?
C62 N6 1.354(4) . ?
C62 C63 1.408(5) . ?
C63 C64 1.368(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.376(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.364(6) . ?
C65 H65 0.9300 . ?
C66 N6 1.333(5) . ?
C66 H66 0.9300 . ?
C67 C72 1.521(5) . ?
C67 C68 1.522(5) . ?
C68 O10 1.211(4) . ?
C68 N7 1.372(4) . ?
C69 N7 1.479(5) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O11 1.201(4) . ?
C70 N8 1.383(5) . ?
C70 N7 1.385(5) . ?
C71 N8 1.476(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 O12 1.208(4) . ?
C72 N8 1.374(4) . ?
N1 H1 0.8600 . ?
N5 H5 0.8600 . ?
O2 H2A 0.8200 . ?
O8 H8A 0.8200 . ?

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
O1 C1 C2 116.9(3) . . ?
O1 C1 C7 122.2(3) . . ?
C2 C1 C7 120.8(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C6 117.1(3) . . ?
C3 C4 C5 121.3(4) . . ?
C6 C4 C5 121.6(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 122.2(3) . . ?
C4 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C1 C7 C6 118.4(3) . . ?
C1 C7 C8 119.0(3) . . ?
C6 C7 C8 122.5(3) . . ?
C7 C8 C9 113.0(3) . . ?
C7 C8 C31 116.5(3) . . ?
C9 C8 C31 105.5(2) . . ?
C7 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C31 C8 H8 107.1 . . ?
C24 C9 C8 101.4(3) . . ?
C24 C9 C17 116.0(3) . . ?
C8 C9 C17 108.4(3) . . ?
C24 C9 C10 112.0(3) . . ?
C8 C9 C10 116.0(3) . . ?
C17 C9 C10 103.5(3) . . ?
O2 C10 O1 105.0(2) . . ?
O2 C10 C11 109.5(3) . . ?
O1 C10 C11 107.4(3) . . ?
O2 C10 C9 115.5(3) . . ?
O1 C10 C9 114.2(3) . . ?
C11 C10 C9 104.9(3) . . ?
C12 C11 C16 120.9(3) . . ?
C12 C11 C10 127.6(3) . . ?
C16 C11 C10 111.5(3) . . ?
C11 C12 C13 118.1(4) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 120.4(4) . . ?
C11 C16 C17 109.7(3) . . ?
C15 C16 C17 129.5(3) . . ?
O3 C17 C16 127.0(3) . . ?
O3 C17 C9 124.0(3) . . ?
C16 C17 C9 109.0(3) . . ?
N1 C18 C23 111.5(3) . . ?
N1 C18 C19 110.7(3) . . ?
C23 C18 C19 110.2(3) . . ?
N1 C18 H18 108.1 . . ?
C23 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C18 C19 C20 111.2(3) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 111.7(4) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 110.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 111.7(4) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C18 C23 C22 111.3(3) . . ?
C18 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N1 C24 C25 125.1(3) . . ?
N1 C24 C9 124.0(3) . . ?
C25 C24 C9 110.8(3) . . ?
C24 C25 C26 125.4(3) . . ?
C24 C25 C31 112.1(3) . . ?
C26 C25 C31 122.0(3) . . ?
N2 C26 C27 119.9(3) . . ?
N2 C26 C25 116.9(3) . . ?
C27 C26 C25 123.2(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 117.4(4) . . ?
C30 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
N2 C30 C29 124.8(4) . . ?
N2 C30 H30 117.6 . . ?
C29 C30 H30 117.6 . . ?
C25 C31 C32 114.7(3) . . ?
C25 C31 C36 112.5(3) . . ?
C32 C31 C36 112.7(3) . . ?
C25 C31 C8 101.1(3) . . ?
C32 C31 C8 105.7(3) . . ?
C36 C31 C8 109.2(3) . . ?
O4 C32 N3 121.1(3) . . ?
O4 C32 C31 121.3(3) . . ?
N3 C32 C31 117.5(3) . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 N4 121.6(4) . . ?
O5 C34 N3 120.7(4) . . ?
N4 C34 N3 117.6(3) . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 N4 120.3(3) . . ?
O6 C36 C31 121.7(3) . . ?
N4 C36 C31 117.8(3) . . ?
C43 C37 O7 121.5(3) . . ?
C43 C37 C38 121.3(4) . . ?
O7 C37 C38 117.1(3) . . ?
C39 C38 C37 118.5(4) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 122.5(4) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C42 117.4(4) . . ?
C39 C40 C41 121.6(4) . . ?
C42 C40 C41 120.9(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 C43 122.2(4) . . ?
C40 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C37 C43 C42 118.1(3) . . ?
C37 C43 C44 118.3(3) . . ?
C42 C43 C44 123.5(3) . . ?
C43 C44 C45 112.3(3) . . ?
C43 C44 C67 118.6(3) . . ?
C45 C44 C67 104.9(2) . . ?
C43 C44 H44 106.8 . . ?
C45 C44 H44 106.8 . . ?
C67 C44 H44 106.8 . . ?
C60 C45 C53 116.0(3) . . ?
C60 C45 C44 101.4(2) . . ?
C53 C45 C44 107.9(3) . . ?
C60 C45 C46 113.5(3) . . ?
C53 C45 C46 103.8(3) . . ?
C44 C45 C46 114.7(3) . . ?
O8 C46 O7 104.6(2) . . ?
O8 C46 C47 110.0(3) . . ?
O7 C46 C47 108.1(3) . . ?
O8 C46 C45 114.5(3) . . ?
O7 C46 C45 114.6(3) . . ?
C47 C46 C45 104.9(3) . . ?
C48 C47 C52 120.6(3) . . ?
C48 C47 C46 127.4(3) . . ?
C52 C47 C46 112.0(3) . . ?
C49 C48 C47 118.9(4) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 117.9(4) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
C47 C52 C51 120.9(3) . . ?
C47 C52 C53 109.8(3) . . ?
C51 C52 C53 129.2(3) . . ?
O9 C53 C52 127.1(3) . . ?
O9 C53 C45 124.2(3) . . ?
C52 C53 C45 108.8(3) . . ?
N5 C54 C59 112.8(3) . . ?
N5 C54 C55 111.8(3) . . ?
C59 C54 C55 110.5(3) . . ?
N5 C54 H54 107.1 . . ?
C59 C54 H54 107.1 . . ?
C55 C54 H54 107.1 . . ?
C54 C55 C56 110.0(3) . . ?
C54 C55 H55A 109.7 . . ?
C56 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
C56 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C57 C56 C55 111.5(4) . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 110.6(3) . . ?
C56 C57 H57A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 C59 112.9(4) . . ?
C57 C58 H58A 109.0 . . ?
C59 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C54 C59 C58 111.0(3) . . ?
C54 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C54 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
N5 C60 C61 126.2(3) . . ?
N5 C60 C45 122.5(3) . . ?
C61 C60 C45 111.2(3) . . ?
C60 C61 C62 125.6(3) . . ?
C60 C61 C67 112.0(3) . . ?
C62 C61 C67 122.1(3) . . ?
N6 C62 C63 120.4(3) . . ?
N6 C62 C61 117.1(3) . . ?
C63 C62 C61 122.4(3) . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 119.6(4) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 117.5(4) . . ?
C66 C65 H65 121.2 . . ?
C64 C65 H65 121.2 . . ?
N6 C66 C65 125.2(4) . . ?
N6 C66 H66 117.4 . . ?
C65 C66 H66 117.4 . . ?
C61 C67 C72 114.2(3) . . ?
C61 C67 C68 112.4(3) . . ?
C72 C67 C68 112.7(3) . . ?
C61 C67 C44 101.5(2) . . ?
C72 C67 C44 104.7(3) . . ?
C68 C67 C44 110.3(3) . . ?
O10 C68 N7 121.4(3) . . ?
O10 C68 C67 121.4(3) . . ?
N7 C68 C67 117.2(3) . . ?
N7 C69 H69A 109.5 . . ?
N7 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N7 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O11 C70 N8 120.6(4) . . ?
O11 C70 N7 122.0(4) . . ?
N8 C70 N7 117.3(3) . . ?
N8 C71 H71A 109.5 . . ?
N8 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N8 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O12 C72 N8 121.5(3) . . ?
O12 C72 C67 121.8(3) . . ?
N8 C72 C67 116.3(3) . . ?
C24 N1 C18 130.1(3) . . ?
C24 N1 H1 114.9 . . ?
C18 N1 H1 114.9 . . ?
C30 N2 C26 118.2(3) . . ?
C32 N3 C34 124.5(3) . . ?
C32 N3 C33 118.6(3) . . ?
C34 N3 C33 116.7(3) . . ?
C36 N4 C34 123.7(3) . . ?
C36 N4 C35 118.6(3) . . ?
C34 N4 C35 117.6(3) . . ?
C60 N5 C54 129.6(3) . . ?
C60 N5 H5 115.2 . . ?
C54 N5 H5 115.2 . . ?
C66 N6 C62 117.5(3) . . ?
C68 N7 C70 124.6(3) . . ?
C68 N7 C69 117.5(3) . . ?
C70 N7 C69 117.8(3) . . ?
C72 N8 C70 124.7(3) . . ?
C72 N8 C71 118.3(3) . . ?
C70 N8 C71 116.9(3) . . ?
C1 O1 C10 121.7(2) . . ?
C10 O2 H2A 109.5 . . ?
C37 O7 C46 118.4(2) . . ?
C46 O8 H8A 109.5 . . ?

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
N1 H1 N2 0.86 2.05 2.690(4) 130.7 .
N5 H5 N6 0.86 2.08 2.723(4) 131.4 .
O2 H2A O6 0.82 2.10 2.844(3) 150.0 .
O8 H8A O10 0.82 2.18 2.928(3) 150.7 .

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.049




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