# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_dj6
_audit_block_doi                 10.5517/ccdc.csd.cc2ff2dc
_database_code_depnum_ccdc_archive 'CCDC 2246892'
loop_
_audit_author_name
_audit_author_address
'Fu xiaohui'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-09-11 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 N2 O4'
_chemical_formula_sum            'C34 H30 N2 O4'
_chemical_formula_weight         530.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.264(5)
_cell_length_b                   11.216(3)
_cell_length_c                   13.734(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.847(6)
_cell_angle_gamma                90
_cell_volume                     2840.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3942
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0761 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.9074.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31215
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.054
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2480
_reflns_number_total             4983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+0.1132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C21(H21A,H21B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.66548(10) 0.86838(19) 0.15545(13) 0.0662(6) Uani 1 1 d . . . . .
O2 O 0.76599(9) 0.93160(15) 0.31325(12) 0.0483(5) Uani 1 1 d . . . . .
O3 O 0.97059(10) 0.67462(17) 0.49523(13) 0.0570(5) Uani 1 1 d . . . . .
O4 O 0.87085(9) 0.58486(15) 0.57160(11) 0.0458(5) Uani 1 1 d . . . . .
N1 N 0.66222(12) 0.8188(2) 0.24860(16) 0.0522(6) Uani 1 1 d . . . . .
N2 N 0.85516(11) 0.60948(18) 0.46718(14) 0.0393(5) Uani 1 1 d . . . . .
C1 C 0.68214(14) 0.8998(2) 0.48220(19) 0.0447(7) Uani 1 1 d . . . . .
C2 C 0.71434(17) 0.9263(3) 0.5830(2) 0.0670(9) Uani 1 1 d . . . . .
H2 H 0.758644 0.891696 0.616901 0.080 Uiso 1 1 calc R U . . .
C3 C 0.6817(2) 1.0036(3) 0.6345(3) 0.0873(11) Uani 1 1 d . . . . .
H3 H 0.703873 1.020099 0.702805 0.105 Uiso 1 1 calc R U . . .
C4 C 0.6165(2) 1.0562(3) 0.5854(3) 0.0798(10) Uani 1 1 d . . . . .
H4 H 0.594565 1.108072 0.620361 0.096 Uiso 1 1 calc R U . . .
C5 C 0.58414(17) 1.0319(3) 0.4850(3) 0.0685(9) Uani 1 1 d . . . . .
H5 H 0.540105 1.067466 0.451398 0.082 Uiso 1 1 calc R U . . .
C6 C 0.61646(15) 0.9550(2) 0.4334(2) 0.0530(8) Uani 1 1 d . . . . .
H6 H 0.594175 0.939580 0.364883 0.064 Uiso 1 1 calc R U . . .
C7 C 0.71514(13) 0.8134(2) 0.42657(18) 0.0402(6) Uani 1 1 d . . . . .
C8 C 0.74216(12) 0.7096(2) 0.46709(19) 0.0434(7) Uani 1 1 d . . . . .
H8 H 0.739019 0.692285 0.531894 0.052 Uiso 1 1 calc R U . . .
C9 C 0.77706(13) 0.6187(2) 0.41744(18) 0.0414(7) Uani 1 1 d . . . . .
H9A H 0.754620 0.541711 0.419774 0.050 Uiso 1 1 calc R U . . .
H9B H 0.768998 0.639829 0.346549 0.050 Uiso 1 1 calc R U . . .
C10 C 0.71543(14) 0.8512(2) 0.32262(19) 0.0407(7) Uani 1 1 d . . . . .
C11 C 0.84098(13) 0.8978(2) 0.3602(2) 0.0463(7) Uani 1 1 d . . . . .
H11A H 0.846321 0.866307 0.427734 0.056 Uiso 1 1 calc R U . . .
H11B H 0.871873 0.967418 0.366787 0.056 Uiso 1 1 calc R U . . .
C12 C 0.86360(13) 0.8061(2) 0.29735(19) 0.0436(7) Uani 1 1 d . . . . .
H12 H 0.857392 0.825434 0.229498 0.052 Uiso 1 1 calc R U . . .
C13 C 0.89183(13) 0.6993(2) 0.32787(18) 0.0382(6) Uani 1 1 d . . . . .
C14 C 0.90925(14) 0.6635(2) 0.43813(18) 0.0390(7) Uani 1 1 d . . . . .
C15 C 0.91391(13) 0.6133(2) 0.26060(18) 0.0409(7) Uani 1 1 d . . . . .
C16 C 0.90440(16) 0.4922(3) 0.2712(2) 0.0584(8) Uani 1 1 d . . . . .
H16 H 0.885039 0.465149 0.321768 0.070 Uiso 1 1 calc R U . . .
C17 C 0.92333(18) 0.4107(3) 0.2073(3) 0.0734(10) Uani 1 1 d . . . . .
H17 H 0.915658 0.329700 0.214524 0.088 Uiso 1 1 calc R U . . .
C18 C 0.95326(18) 0.4489(3) 0.1338(2) 0.0685(9) Uani 1 1 d . . . . .
H18 H 0.966354 0.394197 0.091336 0.082 Uiso 1 1 calc R U . . .
C19 C 0.96373(16) 0.5683(3) 0.1232(2) 0.0627(9) Uani 1 1 d . . . . .
H19 H 0.984401 0.594468 0.073676 0.075 Uiso 1 1 calc R U . . .
C20 C 0.94392(14) 0.6506(3) 0.18546(19) 0.0507(8) Uani 1 1 d . . . . .
H20 H 0.950806 0.731552 0.176766 0.061 Uiso 1 1 calc R U . . .
C21 C 0.89832(16) 0.4635(2) 0.5925(2) 0.0583(8) Uani 1 1 d . . . . .
H21A H 0.914770 0.450873 0.665450 0.070 Uiso 1 1 calc R U . . .
H21B H 0.939537 0.452893 0.566218 0.070 Uiso 1 1 calc R U . . .
C22 C 0.84151(17) 0.3738(3) 0.5451(2) 0.0594(8) Uani 1 1 d . . . . .
C23 C 0.84885(18) 0.3029(3) 0.4681(3) 0.0706(9) Uani 1 1 d . . . . .
H23 H 0.891311 0.305947 0.448875 0.085 Uiso 1 1 calc R U . . .
C24 C 0.7930(3) 0.2256(3) 0.4178(3) 0.1060(14) Uani 1 1 d . . . . .
H24 H 0.797739 0.177439 0.364899 0.127 Uiso 1 1 calc R U . . .
C25 C 0.7308(3) 0.2223(4) 0.4483(5) 0.138(2) Uani 1 1 d . . . . .
H25 H 0.692962 0.171829 0.415331 0.166 Uiso 1 1 calc R U . . .
C26 C 0.7240(3) 0.2924(5) 0.5264(5) 0.138(2) Uani 1 1 d . . . . .
H26 H 0.682111 0.288598 0.546888 0.165 Uiso 1 1 calc R U . . .
C27 C 0.7780(2) 0.3671(3) 0.5738(3) 0.0915(12) Uani 1 1 d . . . . .
H27 H 0.772761 0.415005 0.626525 0.110 Uiso 1 1 calc R U . . .
C28 C 0.59303(16) 0.8631(3) 0.0872(2) 0.0724(10) Uani 1 1 d . . . . .
H28A H 0.575872 0.781334 0.082074 0.087 Uiso 1 1 calc R U . . .
H28B H 0.593559 0.888729 0.019950 0.087 Uiso 1 1 calc R U . . .
C29 C 0.54216(18) 0.9409(3) 0.1236(2) 0.0568(8) Uani 1 1 d . . . . .
C30 C 0.4768(2) 0.8986(3) 0.1297(2) 0.0722(9) Uani 1 1 d . . . . .
H30 H 0.463410 0.820619 0.109870 0.087 Uiso 1 1 calc R U . . .
C31 C 0.4308(2) 0.9690(5) 0.1646(3) 0.0954(13) Uani 1 1 d . . . . .
H31 H 0.386769 0.938103 0.168103 0.114 Uiso 1 1 calc R U . . .
C32 C 0.4487(3) 1.0822(5) 0.1939(3) 0.0987(15) Uani 1 1 d . . . . .
H32 H 0.417381 1.129503 0.217543 0.118 Uiso 1 1 calc R U . . .
C33 C 0.5136(3) 1.1271(4) 0.1885(3) 0.0982(13) Uani 1 1 d . . . . .
H33 H 0.526491 1.205146 0.208613 0.118 Uiso 1 1 calc R U . . .
C34 C 0.5601(2) 1.0564(4) 0.1532(2) 0.0788(10) Uani 1 1 d . . . . .
H34 H 0.603965 1.087593 0.149490 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.413(3) . ?
O1 C28 1.440(3) . ?
O2 C10 1.361(3) . ?
O2 C11 1.451(3) . ?
O3 C14 1.221(3) . ?
O4 N2 1.405(2) . ?
O4 C21 1.458(3) . ?
N1 C10 1.270(3) . ?
N2 C9 1.465(3) . ?
N2 C14 1.361(3) . ?
C1 C2 1.376(4) . ?
C1 C6 1.394(3) . ?
C1 C7 1.486(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.330(3) . ?
C7 C10 1.491(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.491(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.486(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.333(3) . ?
C13 C14 1.507(3) . ?
C13 C15 1.481(4) . ?
C15 C16 1.383(4) . ?
C15 C20 1.386(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.490(4) . ?
C22 C23 1.363(4) . ?
C22 C27 1.392(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.398(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.347(6) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.502(4) . ?
C29 C30 1.371(4) . ?
C29 C34 1.371(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.347(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(5) . ?
C34 H34 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
N1 O1 C28 106.5(2) . . ?
C10 O2 C11 115.62(18) . . ?
N2 O4 C21 110.05(17) . . ?
C10 N1 O1 112.0(2) . . ?
O4 N2 C9 112.22(18) . . ?
C14 N2 O4 115.48(18) . . ?
C14 N2 C9 127.0(2) . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 C7 121.5(2) . . ?
C6 C1 C7 120.4(2) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C7 C10 115.4(2) . . ?
C8 C7 C1 122.0(2) . . ?
C8 C7 C10 122.7(2) . . ?
C7 C8 H8 117.2 . . ?
C7 C8 C9 125.5(2) . . ?
C9 C8 H8 117.2 . . ?
N2 C9 C8 111.91(19) . . ?
N2 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O2 C10 C7 118.7(2) . . ?
N1 C10 O2 123.2(2) . . ?
N1 C10 C7 117.4(2) . . ?
O2 C11 H11A 109.6 . . ?
O2 C11 H11B 109.6 . . ?
O2 C11 C12 110.1(2) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12 116.5 . . ?
C13 C12 C11 126.9(2) . . ?
C13 C12 H12 116.5 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 C15 123.7(2) . . ?
C15 C13 C14 115.7(2) . . ?
O3 C14 N2 122.5(2) . . ?
O3 C14 C13 120.7(2) . . ?
N2 C14 C13 116.5(2) . . ?
C16 C15 C13 120.2(2) . . ?
C16 C15 C20 118.1(2) . . ?
C20 C15 C13 121.7(2) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
O4 C21 H21A 109.3 . . ?
O4 C21 H21B 109.3 . . ?
O4 C21 C22 111.4(2) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 C27 119.1(3) . . ?
C27 C22 C21 120.4(3) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.5(4) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
O1 C28 H28A 109.4 . . ?
O1 C28 H28B 109.4 . . ?
O1 C28 C29 111.2(2) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C30 C29 C28 121.2(3) . . ?
C34 C29 C28 121.0(3) . . ?
C34 C29 C30 117.8(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.8(4) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 C10 O2 4.8(3) . . . . ?
O1 N1 C10 C7 174.9(2) . . . . ?
O1 C28 C29 C30 -130.8(3) . . . . ?
O1 C28 C29 C34 48.2(4) . . . . ?
O2 C11 C12 C13 -125.0(3) . . . . ?
O4 N2 C9 C8 55.9(3) . . . . ?
O4 N2 C14 O3 10.1(3) . . . . ?
O4 N2 C14 C13 -175.54(19) . . . . ?
O4 C21 C22 C23 113.5(3) . . . . ?
O4 C21 C22 C27 -61.9(4) . . . . ?
N1 O1 C28 C29 64.9(3) . . . . ?
N2 O4 C21 C22 -66.3(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C7 C8 C9 -179.1(2) . . . . ?
C1 C7 C10 O2 78.0(3) . . . . ?
C1 C7 C10 N1 -92.5(3) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C2 C1 C7 C8 44.4(4) . . . . ?
C2 C1 C7 C10 -135.9(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C6 C1 C7 C8 -134.5(3) . . . . ?
C6 C1 C7 C10 45.2(3) . . . . ?
C7 C1 C2 C3 -177.7(3) . . . . ?
C7 C1 C6 C5 177.7(3) . . . . ?
C7 C8 C9 N2 110.5(3) . . . . ?
C8 C7 C10 O2 -102.3(3) . . . . ?
C8 C7 C10 N1 87.2(3) . . . . ?
C9 N2 C14 O3 162.2(2) . . . . ?
C9 N2 C14 C13 -23.4(3) . . . . ?
C10 O2 C11 C12 75.3(3) . . . . ?
C10 C7 C8 C9 1.2(4) . . . . ?
C11 O2 C10 N1 -132.8(2) . . . . ?
C11 O2 C10 C7 57.3(3) . . . . ?
C11 C12 C13 C14 -4.7(4) . . . . ?
C11 C12 C13 C15 -179.2(2) . . . . ?
C12 C13 C14 O3 -96.4(3) . . . . ?
C12 C13 C14 N2 89.2(3) . . . . ?
C12 C13 C15 C16 -144.1(3) . . . . ?
C12 C13 C15 C20 35.5(4) . . . . ?
C13 C15 C16 C17 178.6(2) . . . . ?
C13 C15 C20 C19 -179.6(2) . . . . ?
C14 N2 C9 C8 -96.9(3) . . . . ?
C14 C13 C15 C16 41.1(3) . . . . ?
C14 C13 C15 C20 -139.3(2) . . . . ?
C15 C13 C14 O3 78.6(3) . . . . ?
C15 C13 C14 N2 -95.8(3) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C15 0.8(4) . . . . ?
C20 C15 C16 C17 -1.0(4) . . . . ?
C21 O4 N2 C9 109.7(2) . . . . ?
C21 O4 N2 C14 -94.1(2) . . . . ?
C21 C22 C23 C24 -174.7(3) . . . . ?
C21 C22 C27 C26 175.1(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C22 C27 C26 -0.3(5) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C24 C25 C26 C27 0.9(8) . . . . ?
C25 C26 C27 C22 -0.5(7) . . . . ?
C27 C22 C23 C24 0.8(5) . . . . ?
C28 O1 N1 C10 -159.4(2) . . . . ?
C28 C29 C30 C31 178.9(3) . . . . ?
C28 C29 C34 C33 -178.7(3) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C30 C29 C34 C33 0.3(4) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C32 C33 C34 C29 -0.3(5) . . . . ?
C34 C29 C30 C31 -0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fxh-230313
_database_code_depnum_ccdc_archive 'CCDC 2294168'
loop_
_audit_author_name
_audit_author_address
'Fu xiaohui' 'University of Chinese Academy of Sciences'
_audit_update_record             
;
2023-09-11 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 N2 O5'
_chemical_formula_sum            'C34 H30 N2 O5'
_chemical_formula_weight         546.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3940(2)
_cell_length_b                   14.6109(5)
_cell_length_c                   15.1875(2)
_cell_angle_alpha                96.358(2)
_cell_angle_beta                 90.1140(10)
_cell_angle_gamma                102.034(2)
_cell_volume                     2888.01(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19561
_cell_measurement_temperature    294.39(10)
_cell_measurement_theta_max      76.1400
_cell_measurement_theta_min      2.9240
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.39(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -16.00   0.50    1.05    --  -47.64 130.00-154.00  148
  2  ω   -117.00 -91.00   0.50    1.05    --  -47.64-138.00 -40.00   52
  3  ω    -94.00 -36.00   0.50    1.05    --  -47.64 138.00  20.00  116
  4  ω   -118.00 -70.00   0.50    1.05    --  -47.64-130.00 133.00   96
  5  ω     72.00  97.00   0.50    1.05    --   47.64-138.00 -40.00   50
  6  ω     55.00  80.00   0.50    1.05    --   47.64-130.00 133.00   50
  7  ω    -87.00 -55.00   0.50    4.18    --  -86.25 138.00  20.00   64
  8  ω   -112.00 -86.00   0.50    4.18    --  -86.25-138.00 -40.00   52
  9  ω   -139.00-114.00   0.50    4.18    --  -86.25-130.00 133.00   50
 10  ω    -77.00 -52.00   0.50    4.18    --  -86.25 130.00-154.00   50
 11  ω     43.00 112.00   0.50    4.18    --  107.75-130.00 133.00  138
 12  ω    130.00 156.00   0.50    4.18    --  107.75 130.00-154.00   52
 13  ω    107.00 132.00   0.50    4.18    --  107.75 138.00  20.00   50
 14  ω     67.00 109.00   0.50    4.18    --  107.75-138.00 -40.00   84
 15  ω   -118.00 -26.00   0.50    1.05    --  -47.64 -77.00-150.00  184
 16  ω   -107.00 -80.00   0.50    1.05    --  -47.64-125.00 -30.00   54
 17  ω    -27.00  28.00   0.50    1.05    --  -47.64  19.00 -90.00  110
 18  ω    -26.00  26.00   0.50    1.05    --  -47.64  19.00 150.00  104
 19  ω    -18.00  24.00   0.50    1.05    --  -47.64  19.00   0.00   84
 20  ω   -154.00 -95.00   0.50    4.18    --  -86.25 -52.00-171.77  118
 21  ω    -42.00 -17.00   0.50    4.18    --  -86.25  37.00-180.00   50
 22  ω    -41.00 -14.00   0.50    4.18    --  -86.25  37.00  60.00   54
 23  ω   -158.00-132.00   0.50    4.18    --  -86.25 -59.00-136.07   52
 24  ω    -42.00 -15.00   0.50    4.18    --  -86.25  37.00  90.00   54
 25  ω    -66.00 -23.00   0.50    4.18    --  -86.25  57.00 150.00   86
 26  ω    -42.00 -17.00   0.50    4.18    --  -86.25  37.00 150.00   50
 27  ω    -86.00 -18.00   0.50    4.18    --  -86.25 125.00 -90.00  136
 28  ω   -125.00 -85.00   0.50    4.18    --  -86.25 -59.00-136.07   80
 29  ω     44.00  69.00   0.50    4.18    --  107.75 -99.00   0.00   50
 30  ω     95.00 174.00   0.50    4.18    --  107.75  57.00  60.00  158
 31  ω    142.00 173.00   0.50    4.18    --  107.75 125.00  90.00   62
 32  ω     96.00 127.00   0.50    4.18    --  107.75 125.00  90.00   62
 33  ω     67.00 106.00   0.50    4.18    --  107.75-105.00 170.52   78
 34  ω     36.00  66.00   0.50    4.18    --  107.75 -57.00 -60.00   60
 35  ω     36.00  65.00   0.50    4.18    --  107.75 -57.00 -90.00   58
 36  ω     35.00 106.00   0.50    4.18    --  107.75 -99.00-180.00  142
 37  ω     58.00 112.00   0.50    4.18    --  107.75-125.00 -30.00  108
 38  ω    120.00 173.00   0.50    4.18    --  107.75  57.00 -30.00  106
 39  ω     38.00  77.00   0.50    4.18    --  107.75 -99.00 150.00   78
 40  ω     36.00  66.00   0.50    4.18    --  107.75 -57.00  30.00   60
 41  ω     96.00 151.00   0.50    4.18    --  107.75 125.00   0.00  110
 42  ω     35.00  85.00   0.50    4.18    --  107.75 -77.00-180.00  100
 43  ω     40.00  66.00   0.50    4.18    --  107.75 -57.00  90.00   52
 44  ω     63.00 126.00   0.50    4.18    --  107.75-144.00  53.76  126
 45  ω     38.00 111.00   0.50    4.18    --  107.75-125.00  60.00  146
 46  ω     96.00 156.00   0.50    4.18    --  107.75 125.00 150.00  120
 47  ω     80.00 105.00   0.50    4.18    --  107.75 -99.00  30.00   50
 48  ω     36.00  66.00   0.50    4.18    --  107.75 -57.00-120.00   60
 49  ω     45.00 100.00   0.50    4.18    --  107.75 -99.00-120.00  110
 50  ω     93.00 154.00   0.50    4.18    --  107.75  57.00  90.00  122
 51  ω    105.00 168.00   0.50    4.18    --  107.75  19.00-120.00  126
 52  ω     35.00  60.00   0.50    4.18    --  107.75 -57.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0162772000
_diffrn_orient_matrix_UB_12      0.0293952000
_diffrn_orient_matrix_UB_13      0.1004365000
_diffrn_orient_matrix_UB_21      0.0546008000
_diffrn_orient_matrix_UB_22      0.0996084000
_diffrn_orient_matrix_UB_23      -0.0180419000
_diffrn_orient_matrix_UB_31      -0.1029247000
_diffrn_orient_matrix_UB_32      0.0314445000
_diffrn_orient_matrix_UB_33      0.0033025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8664
_reflns_number_total             10168
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.553
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.1100
_refine_ls_restrained_S_all      1.553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3414
_refine_ls_wR_factor_ref         0.3487
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C59(H59)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C21(H21A,H21B), C43(H43A,H43B),
 C52(H52A,H52B), C60(H60A,H60B), C61(H61A,H61B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C63(H63),
 C64(H64), C65(H65), C66(H66), C67(H67)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.46957(19) 0.63266(19) 0.50085(15) 0.0605(6) Uani 1 1 d . . . . .
O2 O 0.28761(18) 0.54932(16) 0.55138(16) 0.0552(6) Uani 1 1 d . . . . .
O3 O 0.31911(15) 0.46603(16) 0.81164(14) 0.0480(5) Uani 1 1 d . . . . .
O4 O 0.58744(15) 0.49018(16) 0.74329(13) 0.0457(5) Uani 1 1 d . . . . .
O5 O 0.61041(16) 0.60742(19) 0.88400(15) 0.0554(6) Uani 1 1 d . . . . .
N1 N 0.36237(18) 0.59873(18) 0.61372(17) 0.0445(6) Uani 1 1 d . . . . .
N2 N 0.51106(19) 0.5525(2) 0.86639(17) 0.0492(6) Uani 1 1 d . . . . .
C1 C 0.5364(2) 0.6823(2) 0.6471(2) 0.0429(7) Uani 1 1 d . . . . .
C2 C 0.6016(2) 0.6344(2) 0.6773(2) 0.0445(7) Uani 1 1 d . . . . .
H2 H 0.658202 0.669194 0.712891 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3409(2) 0.5834(2) 0.7050(2) 0.0427(7) Uani 1 1 d . . . . .
H3A H 0.278545 0.606663 0.722285 0.051 Uiso 1 1 calc R U . . .
H3B H 0.398132 0.620579 0.743541 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3257(2) 0.4814(2) 0.72035(19) 0.0418(7) Uani 1 1 d . . . . .
H4 H 0.275354 0.436317 0.679208 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4033(2) 0.4395(2) 0.76382(18) 0.0403(6) Uani 1 1 d . . . . .
C6 C 0.5056(2) 0.5003(2) 0.79332(19) 0.0418(7) Uani 1 1 d . . . . .
C7 C 0.5922(2) 0.5317(2) 0.6594(2) 0.0459(7) Uani 1 1 d . . . . .
H7A H 0.529604 0.503660 0.623055 0.055 Uiso 1 1 calc R U . . .
H7B H 0.651641 0.517995 0.625776 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6079(3) 0.6648(4) 0.9664(3) 0.0798(14) Uani 1 1 d . . . . .
H8A H 0.597879 0.625046 1.015645 0.096 Uiso 1 1 calc R U . . .
H8B H 0.550508 0.697812 0.965302 0.096 Uiso 1 1 calc R U . . .
C9 C 0.7072(3) 0.7353(3) 0.9800(2) 0.0573(9) Uani 1 1 d . . . . .
C10 C 0.7076(4) 0.8302(4) 0.9890(4) 0.0862(13) Uani 1 1 d . . . . .
H10 H 0.645755 0.851334 0.983460 0.103 Uiso 1 1 calc R U . . .
C11 C 0.8002(6) 0.8953(4) 1.0065(5) 0.1087(19) Uani 1 1 d . . . . .
H11 H 0.801099 0.960853 1.013967 0.130 Uiso 1 1 calc R U . . .
C12 C 0.8890(4) 0.8645(5) 1.0128(5) 0.1039(18) Uani 1 1 d . . . . .
H12 H 0.951692 0.908697 1.024468 0.125 Uiso 1 1 calc R U . . .
C13 C 0.8881(3) 0.7712(4) 1.0024(3) 0.0867(14) Uani 1 1 d . . . . .
H13 H 0.950429 0.750369 1.005481 0.104 Uiso 1 1 calc R U . . .
C14 C 0.7980(3) 0.7066(3) 0.9876(3) 0.0641(9) Uani 1 1 d . . . . .
H14 H 0.798206 0.641273 0.982376 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3955(2) 0.3344(2) 0.7467(2) 0.0465(7) Uani 1 1 d . . . . .
C16 C 0.3186(3) 0.2753(3) 0.7864(3) 0.0699(10) Uani 1 1 d . . . . .
H16 H 0.273839 0.301443 0.825364 0.084 Uiso 1 1 calc R U . . .
C17 C 0.3064(5) 0.1793(4) 0.7698(4) 0.0947(16) Uani 1 1 d . . . . .
H17 H 0.252404 0.139708 0.796618 0.114 Uiso 1 1 calc R U . . .
C18 C 0.3702(4) 0.1405(3) 0.7159(4) 0.0810(12) Uani 1 1 d . . . . .
H18 H 0.361715 0.073947 0.705713 0.097 Uiso 1 1 calc R U . . .
C19 C 0.4480(4) 0.1980(3) 0.6756(3) 0.0724(11) Uani 1 1 d . . . . .
H19 H 0.492874 0.171139 0.637316 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4600(3) 0.2946(3) 0.6912(2) 0.0579(8) Uani 1 1 d . . . . .
H20 H 0.513270 0.334091 0.663395 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2043(2) 0.5979(3) 0.5471(3) 0.0629(10) Uani 1 1 d . . . . .
H21A H 0.173499 0.602152 0.606186 0.076 Uiso 1 1 calc R U . . .
H21B H 0.151342 0.559404 0.504986 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2326(2) 0.6950(3) 0.5193(2) 0.0536(8) Uani 1 1 d . . . . .
C23 C 0.2210(4) 0.7725(4) 0.5760(4) 0.0856(14) Uani 1 1 d . . . . .
H23 H 0.200392 0.766101 0.635216 0.103 Uiso 1 1 calc R U . . .
C24 C 0.2405(5) 0.8614(4) 0.5440(7) 0.121(3) Uani 1 1 d . . . . .
H24 H 0.233299 0.915549 0.582282 0.146 Uiso 1 1 calc R U . . .
C25 C 0.2693(5) 0.8705(5) 0.4594(7) 0.117(2) Uani 1 1 d . . . . .
H25 H 0.281840 0.930600 0.438386 0.140 Uiso 1 1 calc R U . . .
C26 C 0.2802(4) 0.7936(4) 0.4049(5) 0.1000(18) Uani 1 1 d . . . . .
H26 H 0.299774 0.800048 0.345410 0.120 Uiso 1 1 calc R U . . .
C27 C 0.2635(3) 0.7066(3) 0.4343(3) 0.0702(10) Uani 1 1 d . . . . .
H27 H 0.273385 0.653760 0.395540 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5422(2) 0.7841(2) 0.6713(2) 0.0487(7) Uani 1 1 d . . . . .
C29 C 0.5090(3) 0.8396(3) 0.6132(3) 0.0658(10) Uani 1 1 d . . . . .
H29 H 0.481077 0.811757 0.556616 0.079 Uiso 1 1 calc R U . . .
C30 C 0.5162(4) 0.9344(3) 0.6371(4) 0.0860(14) Uani 1 1 d . . . . .
H30 H 0.494885 0.971541 0.596114 0.103 Uiso 1 1 calc R U . . .
C31 C 0.5533(4) 0.9758(3) 0.7186(4) 0.0907(15) Uani 1 1 d . . . . .
H31 H 0.558280 1.041373 0.734355 0.109 Uiso 1 1 calc R U . . .
C32 C 0.5837(5) 0.9211(4) 0.7786(4) 0.0961(16) Uani 1 1 d . . . . .
H32 H 0.608435 0.949051 0.836090 0.115 Uiso 1 1 calc R U . . .
C33 C 0.5782(4) 0.8276(3) 0.7550(3) 0.0740(11) Uani 1 1 d . . . . .
H33 H 0.599336 0.791044 0.796573 0.089 Uiso 1 1 calc R U . . .
C34 C 0.4541(2) 0.6342(2) 0.57988(19) 0.0414(6) Uani 1 1 d . . . . .
O6 O 0.83770(16) 0.54707(18) 0.68966(15) 0.0519(6) Uani 1 1 d . . . . .
O7 O 0.77218(19) 0.45643(18) 0.94828(16) 0.0590(6) Uani 1 1 d . . . . .
O8 O 0.9148(2) 0.3698(2) 0.99377(16) 0.0655(7) Uani 1 1 d . . . . .
O9 O 1.09561(14) 0.52257(16) 0.75691(13) 0.0444(5) Uani 1 1 d . . . . .
O10 O 1.06455(16) 0.40285(17) 0.61792(15) 0.0503(6) Uani 1 1 d . . . . .
N3 N 0.8232(2) 0.4085(2) 0.88385(17) 0.0483(6) Uani 1 1 d . . . . .
N4 N 0.98932(18) 0.45740(19) 0.63440(17) 0.0461(6) Uani 1 1 d . . . . .
C00U C 0.8987(2) 0.3710(2) 0.9154(2) 0.0449(7) Uani 1 1 d . . . . .
C35 C 0.9344(2) 0.5721(2) 0.73722(18) 0.0436(7) Uani 1 1 d . . . . .
C36 C 0.9774(2) 0.6764(2) 0.7540(2) 0.0478(7) Uani 1 1 d . . . . .
C37 C 0.9444(4) 0.7355(3) 0.7010(3) 0.0779(13) Uani 1 1 d . . . . .
H37 H 0.894661 0.710375 0.655135 0.093 Uiso 1 1 calc R U . . .
C38 C 0.9837(6) 0.8314(4) 0.7145(4) 0.106(2) Uani 1 1 d . . . . .
H38 H 0.961445 0.871543 0.677036 0.128 Uiso 1 1 calc R U . . .
C39 C 1.0544(5) 0.8694(3) 0.7810(4) 0.0902(15) Uani 1 1 d . . . . .
H39 H 1.080276 0.935472 0.790359 0.108 Uiso 1 1 calc R U . . .
C40 C 1.0869(4) 0.8110(3) 0.8334(4) 0.0816(12) Uani 1 1 d . . . . .
H40 H 1.135512 0.836833 0.879897 0.098 Uiso 1 1 calc R U . . .
C41 C 1.0500(3) 0.7143(3) 0.8199(3) 0.0670(10) Uani 1 1 d . . . . .
H41 H 1.074681 0.674283 0.855962 0.080 Uiso 1 1 calc R U . . .
C42 C 1.0081(2) 0.5112(2) 0.70735(18) 0.0411(6) Uani 1 1 d . . . . .
C43 C 1.0816(2) 0.4793(2) 0.8396(2) 0.0466(7) Uani 1 1 d . . . . .
H43A H 1.030121 0.505094 0.875561 0.056 Uiso 1 1 calc R U . . .
H43B H 1.146765 0.493997 0.874214 0.056 Uiso 1 1 calc R U . . .
C44 C 1.0472(2) 0.3759(2) 0.8196(2) 0.0475(7) Uani 1 1 d . . . . .
H44 H 1.090055 0.343001 0.784636 0.057 Uiso 1 1 calc R U . . .
C45 C 0.9601(2) 0.3257(2) 0.8472(2) 0.0468(7) Uani 1 1 d . . . . .
C46 C 0.9237(3) 0.2232(3) 0.8228(2) 0.0544(8) Uani 1 1 d . . . . .
C47 C 0.8511(3) 0.1719(3) 0.8723(4) 0.0771(12) Uani 1 1 d . . . . .
H47 H 0.823406 0.202556 0.921947 0.092 Uiso 1 1 calc R U . . .
C48 C 0.8187(5) 0.0765(4) 0.8501(5) 0.1037(18) Uani 1 1 d . . . . .
H48 H 0.769663 0.041677 0.885475 0.124 Uiso 1 1 calc R U . . .
C49 C 0.8561(5) 0.0303(4) 0.7773(5) 0.113(2) Uani 1 1 d . . . . .
H49 H 0.831767 -0.035307 0.761237 0.135 Uiso 1 1 calc R U . . .
C50 C 0.9290(6) 0.0814(4) 0.7287(5) 0.124(3) Uani 1 1 d . . . . .
H50 H 0.956545 0.050986 0.678847 0.149 Uiso 1 1 calc R U . . .
C51 C 0.9624(5) 0.1762(3) 0.7517(4) 0.0952(17) Uani 1 1 d . . . . .
H51 H 1.013641 0.210384 0.717732 0.114 Uiso 1 1 calc R U . . .
C52 C 1.0348(3) 0.3422(3) 0.5378(3) 0.0729(12) Uani 1 1 d . . . . .
H52A H 1.041800 0.379271 0.486558 0.087 Uiso 1 1 calc R U . . .
H52B H 0.962672 0.308835 0.540251 0.087 Uiso 1 1 calc R U . . .
C53 C 1.1038(3) 0.2723(3) 0.5282(2) 0.0529(8) Uani 1 1 d . . . . .
C54 C 1.0636(3) 0.1772(3) 0.5273(3) 0.0709(11) Uani 1 1 d . . . . .
H54 H 0.992356 0.155521 0.533726 0.085 Uiso 1 1 calc R U . . .
C55 C 1.1275(4) 0.1133(3) 0.5171(4) 0.0874(14) Uani 1 1 d . . . . .
H55 H 1.099924 0.047807 0.516459 0.105 Uiso 1 1 calc R U . . .
C56 C 1.2294(4) 0.1447(3) 0.5081(4) 0.0840(13) Uani 1 1 d . . . . .
H56 H 1.273099 0.100961 0.500924 0.101 Uiso 1 1 calc R U . . .
C57 C 1.2694(3) 0.2390(3) 0.5093(3) 0.0687(10) Uani 1 1 d . . . . .
H57 H 1.340772 0.260514 0.503492 0.082 Uiso 1 1 calc R U . . .
C58 C 1.2075(3) 0.3022(3) 0.5188(2) 0.0570(8) Uani 1 1 d . . . . .
H58 H 1.235938 0.367494 0.518935 0.068 Uiso 1 1 calc R U . . .
C59 C 0.8385(2) 0.5297(2) 0.7807(2) 0.0452(7) Uani 1 1 d . . . . .
H59 H 0.809485 0.574013 0.823143 0.054 Uiso 1 1 calc R U . . .
C60 C 0.8072(2) 0.4274(2) 0.7937(2) 0.0477(7) Uani 1 1 d . . . . .
H60A H 0.733893 0.405176 0.777025 0.057 Uiso 1 1 calc R U . . .
H60B H 0.846332 0.391017 0.753281 0.057 Uiso 1 1 calc R U . . .
C61 C 0.6661(3) 0.4095(3) 0.9532(3) 0.0671(11) Uani 1 1 d . . . . .
H61A H 0.632000 0.408771 0.895181 0.080 Uiso 1 1 calc R U . . .
H61B H 0.632948 0.447184 0.997809 0.080 Uiso 1 1 calc R U . . .
C62 C 0.6483(2) 0.3118(3) 0.9763(2) 0.0549(8) Uani 1 1 d . . . . .
C63 C 0.6775(3) 0.2940(3) 1.0576(3) 0.0713(11) Uani 1 1 d . . . . .
H63 H 0.714023 0.344409 1.097793 0.086 Uiso 1 1 calc R U . . .
C64 C 0.6550(4) 0.2041(4) 1.0828(5) 0.1005(18) Uani 1 1 d . . . . .
H64 H 0.674458 0.192951 1.140211 0.121 Uiso 1 1 calc R U . . .
C65 C 0.6035(5) 0.1302(4) 1.0232(7) 0.114(2) Uani 1 1 d . . . . .
H65 H 0.589455 0.067713 1.038978 0.137 Uiso 1 1 calc R U . . .
C66 C 0.5735(4) 0.1473(4) 0.9429(6) 0.109(2) Uani 1 1 d . . . . .
H66 H 0.536535 0.096872 0.903044 0.130 Uiso 1 1 calc R U . . .
C67 C 0.5963(3) 0.2383(4) 0.9178(3) 0.0863(15) Uani 1 1 d . . . . .
H67 H 0.576024 0.249529 0.860655 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C34 1.217(4) . ?
O2 N1 1.401(3) . ?
O2 C21 1.447(4) . ?
O3 C4 1.429(3) . ?
O3 C5 1.440(3) . ?
O4 C6 1.359(3) . ?
O4 C7 1.467(4) . ?
O5 N2 1.412(3) . ?
O5 C8 1.432(4) . ?
N1 C3 1.449(4) . ?
N1 C34 1.355(4) . ?
N2 C6 1.268(4) . ?
C1 C2 1.337(4) . ?
C1 C28 1.478(4) . ?
C1 C34 1.505(4) . ?
C2 H2 0.9500 . ?
C2 C7 1.474(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.506(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.498(4) . ?
C5 C6 1.506(4) . ?
C5 C15 1.510(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.500(5) . ?
C9 C10 1.376(6) . ?
C9 C14 1.375(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.351(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 C20 1.379(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.351(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.498(5) . ?
C22 C23 1.380(6) . ?
C22 C27 1.375(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.356(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.354(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(5) . ?
C28 C33 1.394(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.360(6) . ?
C33 H33 0.9500 . ?
O6 C35 1.440(4) . ?
O6 C59 1.434(4) . ?
O7 N3 1.402(3) . ?
O7 C61 1.449(5) . ?
O8 C00U 1.211(4) . ?
O9 C42 1.363(3) . ?
O9 C43 1.462(4) . ?
O10 N4 1.416(3) . ?
O10 C52 1.427(4) . ?
N3 C00U 1.356(4) . ?
N3 C60 1.452(4) . ?
N4 C42 1.278(4) . ?
C00U C45 1.506(4) . ?
C35 C36 1.505(5) . ?
C35 C42 1.499(4) . ?
C35 C59 1.494(4) . ?
C36 C37 1.380(5) . ?
C36 C41 1.379(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.362(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(6) . ?
C41 H41 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.480(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.337(5) . ?
C45 C46 1.480(5) . ?
C46 C47 1.377(6) . ?
C46 C51 1.375(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.370(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.368(7) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.510(5) . ?
C53 C54 1.379(6) . ?
C53 C58 1.379(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.359(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.369(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.360(5) . ?
C58 H58 0.9500 . ?
C59 H59 1.0000 . ?
C59 C60 1.500(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.478(6) . ?
C62 C63 1.363(6) . ?
C62 C67 1.380(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.348(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.397(9) . ?
C67 H67 0.9500 . ?

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
N1 O2 C21 110.6(2) . . ?
C4 O3 C5 62.96(17) . . ?
C6 O4 C7 115.1(2) . . ?
N2 O5 C8 107.2(2) . . ?
O2 N1 C3 115.2(2) . . ?
C34 N1 O2 115.2(2) . . ?
C34 N1 C3 127.3(2) . . ?
C6 N2 O5 111.6(2) . . ?
C2 C1 C28 124.3(3) . . ?
C2 C1 C34 120.2(3) . . ?
C28 C1 C34 115.4(3) . . ?
C1 C2 H2 117.6 . . ?
C1 C2 C7 124.9(3) . . ?
C7 C2 H2 117.6 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
N1 C3 C4 113.0(2) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
O3 C4 C3 113.9(2) . . ?
O3 C4 H4 115.5 . . ?
O3 C4 C5 58.87(17) . . ?
C3 C4 H4 115.5 . . ?
C5 C4 C3 124.4(2) . . ?
C5 C4 H4 115.5 . . ?
O3 C5 C4 58.17(16) . . ?
O3 C5 C6 113.6(2) . . ?
O3 C5 C15 114.0(2) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C15 118.3(2) . . ?
C6 C5 C15 117.9(2) . . ?
O4 C6 C5 117.7(2) . . ?
N2 C6 O4 124.2(3) . . ?
N2 C6 C5 117.9(3) . . ?
O4 C7 C2 109.7(2) . . ?
O4 C7 H7A 109.7 . . ?
O4 C7 H7B 109.7 . . ?
C2 C7 H7A 109.7 . . ?
C2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
O5 C8 H8A 109.9 . . ?
O5 C8 H8B 109.9 . . ?
O5 C8 C9 108.7(3) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 C14 119.1(4) . . ?
C14 C9 C8 120.9(4) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C5 118.8(3) . . ?
C20 C15 C5 122.7(3) . . ?
C20 C15 C16 118.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.6(4) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
O2 C21 H21A 108.4 . . ?
O2 C21 H21B 108.4 . . ?
O2 C21 C22 115.4(3) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C23 C22 C21 120.8(4) . . ?
C27 C22 C21 119.7(4) . . ?
C27 C22 C23 119.4(4) . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.5(6) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(6) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.7(5) . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C1 121.8(3) . . ?
C29 C28 C33 117.4(3) . . ?
C33 C28 C1 120.8(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.2 . . ?
C32 C33 C28 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
O1 C34 N1 123.7(3) . . ?
O1 C34 C1 120.8(3) . . ?
N1 C34 C1 115.4(2) . . ?
C59 O6 C35 62.64(18) . . ?
N3 O7 C61 111.5(3) . . ?
C42 O9 C43 113.9(2) . . ?
N4 O10 C52 107.3(2) . . ?
O7 N3 C60 114.8(2) . . ?
C00U N3 O7 115.2(3) . . ?
C00U N3 C60 127.7(2) . . ?
C42 N4 O10 111.3(2) . . ?
O8 C00U N3 123.1(3) . . ?
O8 C00U C45 120.6(3) . . ?
N3 C00U C45 116.3(3) . . ?
O6 C35 C36 114.5(2) . . ?
O6 C35 C42 114.0(3) . . ?
O6 C35 C59 58.48(18) . . ?
C42 C35 C36 116.5(2) . . ?
C59 C35 C36 120.0(3) . . ?
C59 C35 C42 119.3(3) . . ?
C37 C36 C35 119.0(3) . . ?
C41 C36 C35 121.9(3) . . ?
C41 C36 C37 119.1(4) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(5) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 C40 119.9(4) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
O9 C42 C35 117.2(3) . . ?
N4 C42 O9 123.8(3) . . ?
N4 C42 C35 118.8(3) . . ?
O9 C43 H43A 109.7 . . ?
O9 C43 H43B 109.7 . . ?
O9 C43 C44 109.7(2) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C43 C44 H44 117.7 . . ?
C45 C44 C43 124.7(3) . . ?
C45 C44 H44 117.7 . . ?
C44 C45 C00U 119.8(3) . . ?
C44 C45 C46 124.2(3) . . ?
C46 C45 C00U 115.6(3) . . ?
C47 C46 C45 120.4(3) . . ?
C51 C46 C45 121.4(3) . . ?
C51 C46 C47 118.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.3(5) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 120.8 . . ?
C50 C49 C48 118.4(5) . . ?
C50 C49 H49 120.8 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.3(5) . . ?
C51 C50 H50 119.9 . . ?
C46 C51 H51 119.2 . . ?
C50 C51 C46 121.7(5) . . ?
C50 C51 H51 119.2 . . ?
O10 C52 H52A 110.2 . . ?
O10 C52 H52B 110.2 . . ?
O10 C52 C53 107.6(3) . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 C58 119.0(3) . . ?
C58 C53 C52 120.6(4) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(4) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.2(4) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.8 . . ?
C57 C58 C53 120.5(4) . . ?
C57 C58 H58 119.8 . . ?
O6 C59 C35 58.88(18) . . ?
O6 C59 H59 115.6 . . ?
O6 C59 C60 113.7(3) . . ?
C35 C59 H59 115.6 . . ?
C35 C59 C60 124.4(2) . . ?
C60 C59 H59 115.6 . . ?
N3 C60 C59 113.5(3) . . ?
N3 C60 H60A 108.9 . . ?
N3 C60 H60B 108.9 . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
O7 C61 H61A 108.4 . . ?
O7 C61 H61B 108.4 . . ?
O7 C61 C62 115.6(3) . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 H61A 108.4 . . ?
C62 C61 H61B 108.4 . . ?
C63 C62 C61 120.4(4) . . ?
C63 C62 C67 119.2(4) . . ?
C67 C62 C61 120.3(4) . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121.3(5) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.2(6) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.9(6) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.6 . . ?
C65 C66 C67 120.7(6) . . ?
C67 C66 H66 119.6 . . ?
C62 C67 C66 119.7(6) . . ?
C62 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?

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
O2 N1 C3 C4 58.1(3) . . . . ?
O2 N1 C34 O1 7.2(4) . . . . ?
O2 N1 C34 C1 -176.5(2) . . . . ?
O2 C21 C22 C23 -117.3(4) . . . . ?
O2 C21 C22 C27 67.4(4) . . . . ?
O3 C4 C5 C6 -100.8(3) . . . . ?
O3 C4 C5 C15 102.1(3) . . . . ?
O3 C5 C6 O4 -170.0(2) . . . . ?
O3 C5 C6 N2 15.0(4) . . . . ?
O3 C5 C15 C16 -7.9(4) . . . . ?
O3 C5 C15 C20 170.2(3) . . . . ?
O5 N2 C6 O4 7.3(4) . . . . ?
O5 N2 C6 C5 -178.1(2) . . . . ?
O5 C8 C9 C10 120.5(4) . . . . ?
O5 C8 C9 C14 -62.3(5) . . . . ?
N1 O2 C21 C22 61.3(4) . . . . ?
N1 C3 C4 O3 171.4(2) . . . . ?
N1 C3 C4 C5 103.8(3) . . . . ?
N2 O5 C8 C9 -170.8(3) . . . . ?
C1 C2 C7 O4 -122.0(3) . . . . ?
C1 C28 C29 C30 -179.4(4) . . . . ?
C1 C28 C33 C32 -179.7(4) . . . . ?
C2 C1 C28 C29 149.6(3) . . . . ?
C2 C1 C28 C33 -32.7(5) . . . . ?
C2 C1 C34 O1 -89.5(4) . . . . ?
C2 C1 C34 N1 94.2(3) . . . . ?
C3 N1 C34 O1 169.0(3) . . . . ?
C3 N1 C34 C1 -14.8(4) . . . . ?
C3 C4 C5 O3 99.3(3) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C3 C4 C5 C15 -158.7(3) . . . . ?
C4 O3 C5 C6 111.6(3) . . . . ?
C4 O3 C5 C15 -109.6(3) . . . . ?
C4 C5 C6 O4 -104.4(3) . . . . ?
C4 C5 C6 N2 80.6(4) . . . . ?
C4 C5 C15 C16 -73.3(4) . . . . ?
C4 C5 C15 C20 104.8(3) . . . . ?
C5 O3 C4 C3 -117.0(3) . . . . ?
C5 C15 C16 C17 177.5(4) . . . . ?
C5 C15 C20 C19 -178.1(3) . . . . ?
C6 O4 C7 C2 62.6(3) . . . . ?
C6 C5 C15 C16 129.1(3) . . . . ?
C6 C5 C15 C20 -52.8(4) . . . . ?
C7 O4 C6 N2 -110.6(3) . . . . ?
C7 O4 C6 C5 74.7(3) . . . . ?
C8 O5 N2 C6 178.8(3) . . . . ?
C8 C9 C10 C11 176.6(5) . . . . ?
C8 C9 C14 C13 -178.2(4) . . . . ?
C9 C10 C11 C12 1.2(10) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C10 C11 C12 C13 -0.2(11) . . . . ?
C11 C12 C13 C14 -1.5(10) . . . . ?
C12 C13 C14 C9 2.1(8) . . . . ?
C14 C9 C10 C11 -0.6(7) . . . . ?
C15 C5 C6 O4 52.8(4) . . . . ?
C15 C5 C6 N2 -122.2(3) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C15 C20 C19 0.0(5) . . . . ?
C16 C17 C18 C19 -1.0(9) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C18 C19 C20 C15 0.2(6) . . . . ?
C20 C15 C16 C17 -0.7(6) . . . . ?
C21 O2 N1 C3 81.3(3) . . . . ?
C21 O2 N1 C34 -114.7(3) . . . . ?
C21 C22 C23 C24 -174.7(4) . . . . ?
C21 C22 C27 C26 173.7(4) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C23 C22 C27 C26 -1.7(6) . . . . ?
C23 C24 C25 C26 -0.4(10) . . . . ?
C24 C25 C26 C27 -0.6(10) . . . . ?
C25 C26 C27 C22 1.7(8) . . . . ?
C27 C22 C23 C24 0.7(6) . . . . ?
C28 C1 C2 C7 175.0(3) . . . . ?
C28 C1 C34 O1 87.0(4) . . . . ?
C28 C1 C34 N1 -89.4(3) . . . . ?
C28 C29 C30 C31 -1.7(8) . . . . ?
C29 C28 C33 C32 -1.9(7) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C30 C31 C32 C33 1.3(9) . . . . ?
C31 C32 C33 C28 -0.1(9) . . . . ?
C33 C28 C29 C30 2.8(6) . . . . ?
C34 N1 C3 C4 -103.7(3) . . . . ?
C34 C1 C2 C7 -8.9(4) . . . . ?
C34 C1 C28 C29 -26.7(4) . . . . ?
C34 C1 C28 C33 151.0(3) . . . . ?
O6 C35 C36 C37 -21.6(4) . . . . ?
O6 C35 C36 C41 159.5(3) . . . . ?
O6 C35 C42 O9 -171.5(2) . . . . ?
O6 C35 C42 N4 13.6(4) . . . . ?
O6 C35 C59 C60 98.9(3) . . . . ?
O6 C59 C60 N3 170.9(2) . . . . ?
O7 N3 C00U O8 7.4(5) . . . . ?
O7 N3 C00U C45 -175.4(3) . . . . ?
O7 N3 C60 C59 58.2(3) . . . . ?
O7 C61 C62 C63 65.4(5) . . . . ?
O7 C61 C62 C67 -118.6(4) . . . . ?
O8 C00U C45 C44 -89.0(4) . . . . ?
O8 C00U C45 C46 84.4(4) . . . . ?
O9 C43 C44 C45 -121.3(3) . . . . ?
O10 N4 C42 O9 7.4(4) . . . . ?
O10 N4 C42 C35 -178.0(2) . . . . ?
O10 C52 C53 C54 117.9(4) . . . . ?
O10 C52 C53 C58 -63.2(5) . . . . ?
N3 O7 C61 C62 60.3(4) . . . . ?
N3 C00U C45 C44 93.7(4) . . . . ?
N3 C00U C45 C46 -93.0(3) . . . . ?
N4 O10 C52 C53 -170.2(3) . . . . ?
C00U N3 C60 C59 -103.7(4) . . . . ?
C00U C45 C46 C47 -11.9(5) . . . . ?
C00U C45 C46 C51 169.5(4) . . . . ?
C35 O6 C59 C60 -117.1(3) . . . . ?
C35 C36 C37 C38 -179.2(5) . . . . ?
C35 C36 C41 C40 -179.5(4) . . . . ?
C35 C59 C60 N3 103.5(3) . . . . ?
C36 C35 C42 O9 51.7(3) . . . . ?
C36 C35 C42 N4 -123.3(3) . . . . ?
C36 C35 C59 O6 101.9(3) . . . . ?
C36 C35 C59 C60 -159.1(3) . . . . ?
C36 C37 C38 C39 -1.0(9) . . . . ?
C37 C36 C41 C40 1.6(6) . . . . ?
C37 C38 C39 C40 0.9(10) . . . . ?
C38 C39 C40 C41 0.4(9) . . . . ?
C39 C40 C41 C36 -1.7(8) . . . . ?
C41 C36 C37 C38 -0.3(7) . . . . ?
C42 O9 C43 C44 63.4(3) . . . . ?
C42 C35 C36 C37 115.0(4) . . . . ?
C42 C35 C36 C41 -63.8(4) . . . . ?
C42 C35 C59 O6 -101.8(3) . . . . ?
C42 C35 C59 C60 -2.8(4) . . . . ?
C43 O9 C42 N4 -108.8(3) . . . . ?
C43 O9 C42 C35 76.6(3) . . . . ?
C43 C44 C45 C00U -10.7(4) . . . . ?
C43 C44 C45 C46 176.5(3) . . . . ?
C44 C45 C46 C47 161.1(4) . . . . ?
C44 C45 C46 C51 -17.5(6) . . . . ?
C45 C46 C47 C48 -179.1(5) . . . . ?
C45 C46 C51 C50 -179.9(6) . . . . ?
C46 C47 C48 C49 -1.3(10) . . . . ?
C47 C46 C51 C50 1.4(9) . . . . ?
C47 C48 C49 C50 1.9(11) . . . . ?
C48 C49 C50 C51 -0.9(13) . . . . ?
C49 C50 C51 C46 -0.8(12) . . . . ?
C51 C46 C47 C48 -0.4(8) . . . . ?
C52 O10 N4 C42 177.3(3) . . . . ?
C52 C53 C54 C55 179.0(4) . . . . ?
C52 C53 C58 C57 -179.3(4) . . . . ?
C53 C54 C55 C56 0.1(8) . . . . ?
C54 C53 C58 C57 -0.4(6) . . . . ?
C54 C55 C56 C57 0.2(9) . . . . ?
C55 C56 C57 C58 -0.6(8) . . . . ?
C56 C57 C58 C53 0.7(6) . . . . ?
C58 C53 C54 C55 0.0(6) . . . . ?
C59 O6 C35 C36 -111.5(3) . . . . ?
C59 O6 C35 C42 110.8(3) . . . . ?
C59 C35 C36 C37 -88.0(4) . . . . ?
C59 C35 C36 C41 93.1(4) . . . . ?
C59 C35 C42 O9 -105.4(3) . . . . ?
C59 C35 C42 N4 79.6(4) . . . . ?
C60 N3 C00U O8 169.2(3) . . . . ?
C60 N3 C00U C45 -13.6(5) . . . . ?
C61 O7 N3 C00U -114.7(3) . . . . ?
C61 O7 N3 C60 81.0(3) . . . . ?
C61 C62 C63 C64 175.3(4) . . . . ?
C61 C62 C67 C66 -175.4(4) . . . . ?
C62 C63 C64 C65 1.4(8) . . . . ?
C63 C62 C67 C66 0.6(6) . . . . ?
C63 C64 C65 C66 -2.0(9) . . . . ?
C64 C65 C66 C67 1.9(9) . . . . ?
C65 C66 C67 C62 -1.2(8) . . . . ?
C67 C62 C63 C64 -0.7(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.208 0.187 0.187 7.3 0.0 ?
2 0.313 -0.039 0.808 32.5 0.6 ?
3 0.687 0.039 0.192 32.5 0.6 ?
4 0.792 0.813 0.812 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.503
